Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385249/Gau-24885.inp" -scrdir="/scratch/webmo-13362/385249/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24886. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C22H28O6N3FS crestor -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 N 6 B6 5 A5 4 D4 0 N 6 B7 7 A6 2 D5 0 S 8 B8 6 A7 7 D6 0 O 9 B9 8 A8 6 D7 0 O 9 B10 8 A9 6 D8 0 C 9 B11 8 A10 6 D9 0 H 12 B12 9 A11 8 D10 0 H 12 B13 9 A12 8 D11 0 H 12 B14 9 A13 8 D12 0 C 8 B15 9 A14 10 D13 0 H 16 B16 8 A15 9 D14 0 H 16 B17 17 A16 8 D15 0 H 16 B18 17 A17 18 D16 0 C 4 B19 5 A18 6 D17 0 C 20 B20 4 A19 5 D18 0 C 21 B21 20 A20 4 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 H 25 B25 24 A24 23 D23 0 H 24 B26 23 A25 22 D24 0 F 23 B27 22 A26 21 D25 0 H 22 B28 21 A27 20 D26 0 H 21 B29 20 A28 4 D27 0 C 3 B30 4 A29 5 D28 0 C 31 B31 3 A30 4 D29 0 C 32 B32 31 A31 3 D30 0 H 33 B33 32 A32 31 D31 0 O 33 B34 32 A33 31 D32 0 H 35 B35 33 A34 32 D33 0 C 33 B36 32 A35 31 D34 0 C 37 B37 33 A36 32 D35 0 O 38 B38 37 A37 33 D36 0 H 39 B39 38 A38 37 D37 0 C 38 B40 37 A39 33 D38 0 C 41 B41 38 A40 37 D39 0 O 42 B42 41 A41 38 D40 0 H 43 B43 42 A42 41 D41 0 O 42 B44 41 A43 38 D42 0 H 41 B45 38 A44 37 D43 0 H 41 B46 38 A45 37 D44 0 H 38 B47 37 A46 33 D45 0 H 37 B48 33 A47 32 D46 0 H 37 B49 33 A48 32 D47 0 H 32 B50 31 A49 3 D48 0 H 31 B51 3 A50 4 D49 0 H 1 B52 2 A51 3 D50 0 C 1 B53 2 A52 3 D51 0 H 54 B54 1 A53 2 D52 0 H 54 B55 1 A54 2 D53 0 H 54 B56 1 A55 2 D54 0 C 1 B57 2 A56 3 D55 0 H 58 B58 1 A57 2 D56 0 H 58 B59 1 A58 2 D57 0 H 58 B60 1 A59 2 D58 0 Variables: B1 1.5247 B2 1.35891 B3 1.36437 B4 1.27147 B5 1.26207 B6 1.26212 B7 1.38452 B8 1.76573 B9 1.74977 B10 1.74933 B11 1.78953 B12 1.1133 B13 1.1124 B14 1.11266 B15 1.44189 B16 1.11479 B17 1.11563 B18 1.11358 B19 1.36192 B20 1.35376 B21 1.34271 B22 1.33878 B23 1.33892 B24 1.34264 B25 1.10018 B26 1.10442 B27 1.323 B28 1.10448 B29 1.10279 B30 1.3517 B31 1.34401 B32 1.51363 B33 1.11878 B34 1.40985 B35 0.94217 B36 1.54004 B37 1.53824 B38 1.41252 B39 0.94174 B40 1.54029 B41 1.51581 B42 1.34412 B43 0.97157 B44 1.20658 B45 1.11469 B46 1.11518 B47 1.11701 B48 1.11523 B49 1.11529 B50 1.09434 B51 1.09937 B52 1.11181 B53 1.54635 B54 1.11481 B55 1.11548 B56 1.11513 B57 1.54021 B58 1.11221 B59 1.11447 B60 1.11427 A1 129.68757 A2 114.84734 A3 114.65834 A4 121.93063 A5 117.61666 A6 123.90315 A7 110.56207 A8 109.662 A9 108.64917 A10 110.13957 A11 109.5296 A12 109.69581 A13 109.90325 A14 112.92479 A15 110.59091 A16 110.19951 A17 108.18562 A18 115.60528 A19 121.08111 A20 123.1308 A21 120.51944 A22 118.04823 A23 120.52258 A24 114.244 A25 119.24819 A26 120.94605 A27 120.11153 A28 122.29077 A29 119.15905 A30 132.68965 A31 123.48921 A32 108.77085 A33 111.37193 A34 106.71699 A35 110.50543 A36 113.88384 A37 108.54559 A38 107.92239 A39 112.17647 A40 112.33241 A41 112.3286 A42 102.5221 A43 126.60014 A44 109.9478 A45 109.48331 A46 110.08795 A47 110.16808 A48 108.15286 A49 122.97685 A50 116.32479 A51 109.2451 A52 114.72443 A53 111.97702 A54 111.14333 A55 111.52524 A56 110.05312 A57 113.14106 A58 111.24961 A59 110.60187 D1 169.27243 D2 -20.84922 D3 36.17398 D4 -18.73048 D5 158.564 D6 -156.32717 D7 135.54006 D8 15.93136 D9 -103.67669 D10 166.73744 D11 -73.2017 D12 46.83217 D13 5.0933 D14 69.88642 D15 -123.66978 D16 -117.76538 D17 -143.62207 D18 -9.44148 D19 179.63047 D20 -1.32465 D21 -1.43596 D22 1.50739 D23 -175.00381 D24 -176.77527 D25 -179.67527 D26 178.991 D27 -1.52703 D28 154.79169 D29 169.22806 D30 178.96837 D31 -153.69285 D32 -38.15161 D33 87.76216 D34 85.24815 D35 -166.47328 D36 74.67417 D37 -164.69915 D38 -165.24361 D39 -176.81663 D40 -172.29625 D41 179.87939 D42 7.35913 D43 -56.0076 D44 62.54312 D45 -43.14909 D46 -44.91542 D47 71.14685 D48 -5.16273 D49 -13.28633 D50 58.17688 D51 173.37945 D52 61.03318 D53 -179.37497 D54 -60.4792 D55 -64.74203 D56 55.06362 D57 175.40734 D58 -64.61963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5247 estimate D2E/DX2 ! ! R2 R(1,53) 1.1118 estimate D2E/DX2 ! ! R3 R(1,54) 1.5463 estimate D2E/DX2 ! ! R4 R(1,58) 1.5402 estimate D2E/DX2 ! ! R5 R(2,3) 1.3589 estimate D2E/DX2 ! ! R6 R(2,7) 1.2671 estimate D2E/DX2 ! ! R7 R(3,4) 1.3644 estimate D2E/DX2 ! ! R8 R(3,31) 1.3517 estimate D2E/DX2 ! ! R9 R(4,5) 1.2715 estimate D2E/DX2 ! ! R10 R(4,20) 1.3619 estimate D2E/DX2 ! ! R11 R(5,6) 1.2621 estimate D2E/DX2 ! ! R12 R(6,7) 1.2621 estimate D2E/DX2 ! ! R13 R(6,8) 1.3845 estimate D2E/DX2 ! ! R14 R(8,9) 1.7657 estimate D2E/DX2 ! ! R15 R(8,16) 1.4419 estimate D2E/DX2 ! ! R16 R(9,10) 1.7498 estimate D2E/DX2 ! ! R17 R(9,11) 1.7493 estimate D2E/DX2 ! ! R18 R(9,12) 1.7895 estimate D2E/DX2 ! ! R19 R(12,13) 1.1133 estimate D2E/DX2 ! ! R20 R(12,14) 1.1124 estimate D2E/DX2 ! ! R21 R(12,15) 1.1127 estimate D2E/DX2 ! ! R22 R(16,17) 1.1148 estimate D2E/DX2 ! ! R23 R(16,18) 1.1156 estimate D2E/DX2 ! ! R24 R(16,19) 1.1136 estimate D2E/DX2 ! ! R25 R(20,21) 1.3538 estimate D2E/DX2 ! ! R26 R(20,25) 1.3516 estimate D2E/DX2 ! ! R27 R(21,22) 1.3427 estimate D2E/DX2 ! ! R28 R(21,30) 1.1028 estimate D2E/DX2 ! ! R29 R(22,23) 1.3388 estimate D2E/DX2 ! ! R30 R(22,29) 1.1045 estimate D2E/DX2 ! ! R31 R(23,24) 1.3389 estimate D2E/DX2 ! ! R32 R(23,28) 1.323 estimate D2E/DX2 ! ! R33 R(24,25) 1.3426 estimate D2E/DX2 ! ! R34 R(24,27) 1.1044 estimate D2E/DX2 ! ! R35 R(25,26) 1.1002 estimate D2E/DX2 ! ! R36 R(31,32) 1.344 estimate D2E/DX2 ! ! R37 R(31,52) 1.0994 estimate D2E/DX2 ! ! R38 R(32,33) 1.5136 estimate D2E/DX2 ! ! R39 R(32,51) 1.0943 estimate D2E/DX2 ! ! R40 R(33,34) 1.1188 estimate D2E/DX2 ! ! R41 R(33,35) 1.4098 estimate D2E/DX2 ! ! R42 R(33,37) 1.54 estimate D2E/DX2 ! ! R43 R(35,36) 0.9422 estimate D2E/DX2 ! ! R44 R(37,38) 1.5382 estimate D2E/DX2 ! ! R45 R(37,49) 1.1152 estimate D2E/DX2 ! ! R46 R(37,50) 1.1153 estimate D2E/DX2 ! ! R47 R(38,39) 1.4125 estimate D2E/DX2 ! ! R48 R(38,41) 1.5403 estimate D2E/DX2 ! ! R49 R(38,48) 1.117 estimate D2E/DX2 ! ! R50 R(39,40) 0.9417 estimate D2E/DX2 ! ! R51 R(41,42) 1.5158 estimate D2E/DX2 ! ! R52 R(41,46) 1.1147 estimate D2E/DX2 ! ! R53 R(41,47) 1.1152 estimate D2E/DX2 ! ! R54 R(42,43) 1.3441 estimate D2E/DX2 ! ! R55 R(42,45) 1.2066 estimate D2E/DX2 ! ! R56 R(43,44) 0.9716 estimate D2E/DX2 ! ! R57 R(54,55) 1.1148 estimate D2E/DX2 ! ! R58 R(54,56) 1.1155 estimate D2E/DX2 ! ! R59 R(54,57) 1.1151 estimate D2E/DX2 ! ! R60 R(58,59) 1.1122 estimate D2E/DX2 ! ! R61 R(58,60) 1.1145 estimate D2E/DX2 ! ! R62 R(58,61) 1.1143 estimate D2E/DX2 ! ! A1 A(2,1,53) 109.2451 estimate D2E/DX2 ! ! A2 A(2,1,54) 114.7244 estimate D2E/DX2 ! ! A3 A(2,1,58) 110.0531 estimate D2E/DX2 ! ! A4 A(53,1,54) 103.1387 estimate D2E/DX2 ! ! A5 A(53,1,58) 111.6513 estimate D2E/DX2 ! ! A6 A(54,1,58) 107.8911 estimate D2E/DX2 ! ! A7 A(1,2,3) 129.6876 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.8914 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4077 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.8473 estimate D2E/DX2 ! ! A11 A(2,3,31) 125.8314 estimate D2E/DX2 ! ! A12 A(4,3,31) 119.1591 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.6583 estimate D2E/DX2 ! ! A14 A(3,4,20) 129.736 estimate D2E/DX2 ! ! A15 A(5,4,20) 115.6053 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.9306 estimate D2E/DX2 ! ! A17 A(5,6,7) 117.6167 estimate D2E/DX2 ! ! A18 A(5,6,8) 118.1848 estimate D2E/DX2 ! ! A19 A(7,6,8) 123.9032 estimate D2E/DX2 ! ! A20 A(2,7,6) 120.3626 estimate D2E/DX2 ! ! A21 A(6,8,9) 110.5621 estimate D2E/DX2 ! ! A22 A(6,8,16) 115.0006 estimate D2E/DX2 ! ! A23 A(9,8,16) 112.9248 estimate D2E/DX2 ! ! A24 A(8,9,10) 109.662 estimate D2E/DX2 ! ! A25 A(8,9,11) 108.6492 estimate D2E/DX2 ! ! A26 A(8,9,12) 110.1396 estimate D2E/DX2 ! ! A27 A(10,9,11) 109.4657 estimate D2E/DX2 ! ! A28 A(10,9,12) 109.6719 estimate D2E/DX2 ! ! A29 A(11,9,12) 109.2324 estimate D2E/DX2 ! ! A30 A(9,12,13) 109.5296 estimate D2E/DX2 ! ! A31 A(9,12,14) 109.6958 estimate D2E/DX2 ! ! A32 A(9,12,15) 109.9033 estimate D2E/DX2 ! ! A33 A(13,12,14) 109.379 estimate D2E/DX2 ! ! A34 A(13,12,15) 109.1482 estimate D2E/DX2 ! ! A35 A(14,12,15) 109.1685 estimate D2E/DX2 ! ! A36 A(8,16,17) 110.5909 estimate D2E/DX2 ! ! A37 A(8,16,18) 111.4464 estimate D2E/DX2 ! ! A38 A(8,16,19) 108.3902 estimate D2E/DX2 ! ! A39 A(17,16,18) 110.1995 estimate D2E/DX2 ! ! A40 A(17,16,19) 108.1856 estimate D2E/DX2 ! ! A41 A(18,16,19) 107.9146 estimate D2E/DX2 ! ! A42 A(4,20,21) 121.0811 estimate D2E/DX2 ! ! A43 A(4,20,25) 124.3129 estimate D2E/DX2 ! ! A44 A(21,20,25) 114.4661 estimate D2E/DX2 ! ! A45 A(20,21,22) 123.1308 estimate D2E/DX2 ! ! A46 A(20,21,30) 122.2908 estimate D2E/DX2 ! ! A47 A(22,21,30) 114.5693 estimate D2E/DX2 ! ! A48 A(21,22,23) 120.5194 estimate D2E/DX2 ! ! A49 A(21,22,29) 120.1115 estimate D2E/DX2 ! ! A50 A(23,22,29) 119.3683 estimate D2E/DX2 ! ! A51 A(22,23,24) 118.0482 estimate D2E/DX2 ! ! A52 A(22,23,28) 120.946 estimate D2E/DX2 ! ! A53 A(24,23,28) 120.9818 estimate D2E/DX2 ! ! A54 A(23,24,25) 120.5226 estimate D2E/DX2 ! ! A55 A(23,24,27) 119.2482 estimate D2E/DX2 ! ! A56 A(25,24,27) 120.2069 estimate D2E/DX2 ! ! A57 A(20,25,24) 123.187 estimate D2E/DX2 ! ! A58 A(20,25,26) 122.4541 estimate D2E/DX2 ! ! A59 A(24,25,26) 114.244 estimate D2E/DX2 ! ! A60 A(3,31,32) 132.6896 estimate D2E/DX2 ! ! A61 A(3,31,52) 116.3248 estimate D2E/DX2 ! ! A62 A(32,31,52) 110.9466 estimate D2E/DX2 ! ! A63 A(31,32,33) 123.4892 estimate D2E/DX2 ! ! A64 A(31,32,51) 122.9768 estimate D2E/DX2 ! ! A65 A(33,32,51) 113.4204 estimate D2E/DX2 ! ! A66 A(32,33,34) 108.7708 estimate D2E/DX2 ! ! A67 A(32,33,35) 111.3719 estimate D2E/DX2 ! ! A68 A(32,33,37) 110.5054 estimate D2E/DX2 ! ! A69 A(34,33,35) 105.2417 estimate D2E/DX2 ! ! A70 A(34,33,37) 110.1702 estimate D2E/DX2 ! ! A71 A(35,33,37) 110.6396 estimate D2E/DX2 ! ! A72 A(33,35,36) 106.717 estimate D2E/DX2 ! ! A73 A(33,37,38) 113.8838 estimate D2E/DX2 ! ! A74 A(33,37,49) 110.1681 estimate D2E/DX2 ! ! A75 A(33,37,50) 108.1529 estimate D2E/DX2 ! ! A76 A(38,37,49) 108.0356 estimate D2E/DX2 ! ! A77 A(38,37,50) 109.8255 estimate D2E/DX2 ! ! A78 A(49,37,50) 106.527 estimate D2E/DX2 ! ! A79 A(37,38,39) 108.5456 estimate D2E/DX2 ! ! A80 A(37,38,41) 112.1765 estimate D2E/DX2 ! ! A81 A(37,38,48) 110.088 estimate D2E/DX2 ! ! A82 A(39,38,41) 108.6632 estimate D2E/DX2 ! ! A83 A(39,38,48) 107.8392 estimate D2E/DX2 ! ! A84 A(41,38,48) 109.4169 estimate D2E/DX2 ! ! A85 A(38,39,40) 107.9224 estimate D2E/DX2 ! ! A86 A(38,41,42) 112.3324 estimate D2E/DX2 ! ! A87 A(38,41,46) 109.9478 estimate D2E/DX2 ! ! A88 A(38,41,47) 109.4833 estimate D2E/DX2 ! ! A89 A(42,41,46) 108.4033 estimate D2E/DX2 ! ! A90 A(42,41,47) 108.5233 estimate D2E/DX2 ! ! A91 A(46,41,47) 108.044 estimate D2E/DX2 ! ! A92 A(41,42,43) 112.3286 estimate D2E/DX2 ! ! A93 A(41,42,45) 126.6001 estimate D2E/DX2 ! ! A94 A(43,42,45) 121.0704 estimate D2E/DX2 ! ! A95 A(42,43,44) 102.5221 estimate D2E/DX2 ! ! A96 A(1,54,55) 111.977 estimate D2E/DX2 ! ! A97 A(1,54,56) 111.1433 estimate D2E/DX2 ! ! A98 A(1,54,57) 111.5252 estimate D2E/DX2 ! ! A99 A(55,54,56) 106.9849 estimate D2E/DX2 ! ! A100 A(55,54,57) 108.2755 estimate D2E/DX2 ! ! A101 A(56,54,57) 106.673 estimate D2E/DX2 ! ! A102 A(1,58,59) 113.1411 estimate D2E/DX2 ! ! A103 A(1,58,60) 111.2496 estimate D2E/DX2 ! ! A104 A(1,58,61) 110.6019 estimate D2E/DX2 ! ! A105 A(59,58,60) 106.8891 estimate D2E/DX2 ! ! A106 A(59,58,61) 106.7356 estimate D2E/DX2 ! ! A107 A(60,58,61) 107.9579 estimate D2E/DX2 ! ! D1 D(53,1,2,3) 58.1769 estimate D2E/DX2 ! ! D2 D(53,1,2,7) -123.1954 estimate D2E/DX2 ! ! D3 D(54,1,2,3) 173.3794 estimate D2E/DX2 ! ! D4 D(54,1,2,7) -7.9929 estimate D2E/DX2 ! ! D5 D(58,1,2,3) -64.742 estimate D2E/DX2 ! ! D6 D(58,1,2,7) 113.8856 estimate D2E/DX2 ! ! D7 D(2,1,54,55) 61.0332 estimate D2E/DX2 ! ! D8 D(2,1,54,56) -179.375 estimate D2E/DX2 ! ! D9 D(2,1,54,57) -60.4792 estimate D2E/DX2 ! ! D10 D(53,1,54,55) 179.7258 estimate D2E/DX2 ! ! D11 D(53,1,54,56) -60.6823 estimate D2E/DX2 ! ! D12 D(53,1,54,57) 58.2134 estimate D2E/DX2 ! ! D13 D(58,1,54,55) -62.0138 estimate D2E/DX2 ! ! D14 D(58,1,54,56) 57.578 estimate D2E/DX2 ! ! D15 D(58,1,54,57) 176.4738 estimate D2E/DX2 ! ! D16 D(2,1,58,59) 55.0636 estimate D2E/DX2 ! ! D17 D(2,1,58,60) 175.4073 estimate D2E/DX2 ! ! D18 D(2,1,58,61) -64.6196 estimate D2E/DX2 ! ! D19 D(53,1,58,59) -66.4309 estimate D2E/DX2 ! ! D20 D(53,1,58,60) 53.9128 estimate D2E/DX2 ! ! D21 D(53,1,58,61) 173.8859 estimate D2E/DX2 ! ! D22 D(54,1,58,59) -179.0833 estimate D2E/DX2 ! ! D23 D(54,1,58,60) -58.7396 estimate D2E/DX2 ! ! D24 D(54,1,58,61) 61.2335 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 169.2724 estimate D2E/DX2 ! ! D26 D(1,2,3,31) -6.0316 estimate D2E/DX2 ! ! D27 D(7,2,3,4) -9.2799 estimate D2E/DX2 ! ! D28 D(7,2,3,31) 175.4162 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -150.5583 estimate D2E/DX2 ! ! D30 D(3,2,7,6) 28.2411 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -20.8492 estimate D2E/DX2 ! ! D32 D(2,3,4,20) 158.9116 estimate D2E/DX2 ! ! D33 D(31,3,4,5) 154.7917 estimate D2E/DX2 ! ! D34 D(31,3,4,20) -25.4475 estimate D2E/DX2 ! ! D35 D(2,3,31,32) -15.6521 estimate D2E/DX2 ! ! D36 D(2,3,31,52) 161.8335 estimate D2E/DX2 ! ! D37 D(4,3,31,32) 169.2281 estimate D2E/DX2 ! ! D38 D(4,3,31,52) -13.2863 estimate D2E/DX2 ! ! D39 D(3,4,5,6) 36.174 estimate D2E/DX2 ! ! D40 D(20,4,5,6) -143.6221 estimate D2E/DX2 ! ! D41 D(3,4,20,21) 170.7995 estimate D2E/DX2 ! ! D42 D(3,4,20,25) -13.7418 estimate D2E/DX2 ! ! D43 D(5,4,20,21) -9.4415 estimate D2E/DX2 ! ! D44 D(5,4,20,25) 166.0172 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -18.7305 estimate D2E/DX2 ! ! D46 D(4,5,6,8) 167.2642 estimate D2E/DX2 ! ! D47 D(5,6,7,2) -15.0682 estimate D2E/DX2 ! ! D48 D(8,6,7,2) 158.564 estimate D2E/DX2 ! ! D49 D(5,6,8,9) 17.2714 estimate D2E/DX2 ! ! D50 D(5,6,8,16) 146.6145 estimate D2E/DX2 ! ! D51 D(7,6,8,9) -156.3272 estimate D2E/DX2 ! ! D52 D(7,6,8,16) -26.9841 estimate D2E/DX2 ! ! D53 D(6,8,9,10) 135.5401 estimate D2E/DX2 ! ! D54 D(6,8,9,11) 15.9314 estimate D2E/DX2 ! ! D55 D(6,8,9,12) -103.6767 estimate D2E/DX2 ! ! D56 D(16,8,9,10) 5.0933 estimate D2E/DX2 ! ! D57 D(16,8,9,11) -114.5154 estimate D2E/DX2 ! ! D58 D(16,8,9,12) 125.8765 estimate D2E/DX2 ! ! D59 D(6,8,16,17) -58.2827 estimate D2E/DX2 ! ! D60 D(6,8,16,18) 64.6653 estimate D2E/DX2 ! ! D61 D(6,8,16,19) -176.723 estimate D2E/DX2 ! ! D62 D(9,8,16,17) 69.8864 estimate D2E/DX2 ! ! D63 D(9,8,16,18) -167.1655 estimate D2E/DX2 ! ! D64 D(9,8,16,19) -48.5539 estimate D2E/DX2 ! ! D65 D(8,9,12,13) 166.7374 estimate D2E/DX2 ! ! D66 D(8,9,12,14) -73.2017 estimate D2E/DX2 ! ! D67 D(8,9,12,15) 46.8322 estimate D2E/DX2 ! ! D68 D(10,9,12,13) -72.4853 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 47.5756 estimate D2E/DX2 ! ! D70 D(10,9,12,15) 167.6095 estimate D2E/DX2 ! ! D71 D(11,9,12,13) 47.4841 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 167.545 estimate D2E/DX2 ! ! D73 D(11,9,12,15) -72.4211 estimate D2E/DX2 ! ! D74 D(4,20,21,22) 179.6305 estimate D2E/DX2 ! ! D75 D(4,20,21,30) -1.527 estimate D2E/DX2 ! ! D76 D(25,20,21,22) 3.7508 estimate D2E/DX2 ! ! D77 D(25,20,21,30) -177.4068 estimate D2E/DX2 ! ! D78 D(4,20,25,24) -179.4064 estimate D2E/DX2 ! ! D79 D(4,20,25,26) -3.5308 estimate D2E/DX2 ! ! D80 D(21,20,25,24) -3.679 estimate D2E/DX2 ! ! D81 D(21,20,25,26) 172.1966 estimate D2E/DX2 ! ! D82 D(20,21,22,23) -1.3246 estimate D2E/DX2 ! ! D83 D(20,21,22,29) 178.991 estimate D2E/DX2 ! ! D84 D(30,21,22,23) 179.7512 estimate D2E/DX2 ! ! D85 D(30,21,22,29) 0.0669 estimate D2E/DX2 ! ! D86 D(21,22,23,24) -1.436 estimate D2E/DX2 ! ! D87 D(21,22,23,28) -179.6753 estimate D2E/DX2 ! ! D88 D(29,22,23,24) 178.2507 estimate D2E/DX2 ! ! D89 D(29,22,23,28) 0.0114 estimate D2E/DX2 ! ! D90 D(22,23,24,25) 1.5074 estimate D2E/DX2 ! ! D91 D(22,23,24,27) -176.7753 estimate D2E/DX2 ! ! D92 D(28,23,24,25) 179.746 estimate D2E/DX2 ! ! D93 D(28,23,24,27) 1.4634 estimate D2E/DX2 ! ! D94 D(23,24,25,20) 1.1798 estimate D2E/DX2 ! ! D95 D(23,24,25,26) -175.0038 estimate D2E/DX2 ! ! D96 D(27,24,25,20) 179.446 estimate D2E/DX2 ! ! D97 D(27,24,25,26) 3.2624 estimate D2E/DX2 ! ! D98 D(3,31,32,33) 178.9684 estimate D2E/DX2 ! ! D99 D(3,31,32,51) -5.1627 estimate D2E/DX2 ! ! D100 D(52,31,32,33) 1.3814 estimate D2E/DX2 ! ! D101 D(52,31,32,51) 177.2503 estimate D2E/DX2 ! ! D102 D(31,32,33,34) -153.6929 estimate D2E/DX2 ! ! D103 D(31,32,33,35) -38.1516 estimate D2E/DX2 ! ! D104 D(31,32,33,37) 85.2481 estimate D2E/DX2 ! ! D105 D(51,32,33,34) 30.0833 estimate D2E/DX2 ! ! D106 D(51,32,33,35) 145.6245 estimate D2E/DX2 ! ! D107 D(51,32,33,37) -90.9757 estimate D2E/DX2 ! ! D108 D(32,33,35,36) 87.7622 estimate D2E/DX2 ! ! D109 D(34,33,35,36) -154.5424 estimate D2E/DX2 ! ! D110 D(37,33,35,36) -35.5611 estimate D2E/DX2 ! ! D111 D(32,33,37,38) -166.4733 estimate D2E/DX2 ! ! D112 D(32,33,37,49) -44.9154 estimate D2E/DX2 ! ! D113 D(32,33,37,50) 71.1469 estimate D2E/DX2 ! ! D114 D(34,33,37,38) 73.3029 estimate D2E/DX2 ! ! D115 D(34,33,37,49) -165.1392 estimate D2E/DX2 ! ! D116 D(34,33,37,50) -49.077 estimate D2E/DX2 ! ! D117 D(35,33,37,38) -42.6504 estimate D2E/DX2 ! ! D118 D(35,33,37,49) 78.9074 estimate D2E/DX2 ! ! D119 D(35,33,37,50) -165.0303 estimate D2E/DX2 ! ! D120 D(33,37,38,39) 74.6742 estimate D2E/DX2 ! ! D121 D(33,37,38,41) -165.2436 estimate D2E/DX2 ! ! D122 D(33,37,38,48) -43.1491 estimate D2E/DX2 ! ! D123 D(49,37,38,39) -48.059 estimate D2E/DX2 ! ! D124 D(49,37,38,41) 72.0232 estimate D2E/DX2 ! ! D125 D(49,37,38,48) -165.8823 estimate D2E/DX2 ! ! D126 D(50,37,38,39) -163.8701 estimate D2E/DX2 ! ! D127 D(50,37,38,41) -43.7879 estimate D2E/DX2 ! ! D128 D(50,37,38,48) 78.3066 estimate D2E/DX2 ! ! D129 D(37,38,39,40) -164.6991 estimate D2E/DX2 ! ! D130 D(41,38,39,40) 73.0555 estimate D2E/DX2 ! ! D131 D(48,38,39,40) -45.4547 estimate D2E/DX2 ! ! D132 D(37,38,41,42) -176.8166 estimate D2E/DX2 ! ! D133 D(37,38,41,46) -56.0076 estimate D2E/DX2 ! ! D134 D(37,38,41,47) 62.5431 estimate D2E/DX2 ! ! D135 D(39,38,41,42) -56.8029 estimate D2E/DX2 ! ! D136 D(39,38,41,46) 64.0062 estimate D2E/DX2 ! ! D137 D(39,38,41,47) -177.4431 estimate D2E/DX2 ! ! D138 D(48,38,41,42) 60.7075 estimate D2E/DX2 ! ! D139 D(48,38,41,46) -178.4835 estimate D2E/DX2 ! ! D140 D(48,38,41,47) -59.9328 estimate D2E/DX2 ! ! D141 D(38,41,42,43) -172.2963 estimate D2E/DX2 ! ! D142 D(38,41,42,45) 7.3591 estimate D2E/DX2 ! ! D143 D(46,41,42,43) 66.0096 estimate D2E/DX2 ! ! D144 D(46,41,42,45) -114.335 estimate D2E/DX2 ! ! D145 D(47,41,42,43) -51.1039 estimate D2E/DX2 ! ! D146 D(47,41,42,45) 128.5515 estimate D2E/DX2 ! ! D147 D(41,42,43,44) 179.8794 estimate D2E/DX2 ! ! D148 D(45,42,43,44) 0.2024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 327 maximum allowed number of steps= 366. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170796 -3.460380 -0.513953 2 6 0 1.440228 -1.960597 -0.566594 3 6 0 0.646578 -0.922689 -0.193087 4 6 0 1.269500 0.290585 -0.155079 5 7 0 2.536144 0.233813 -0.060035 6 6 0 3.209265 -0.664172 -0.637408 7 7 0 2.598988 -1.704059 -1.010440 8 7 0 4.582959 -0.507170 -0.709513 9 16 0 5.131881 0.696153 0.460311 10 8 0 6.560386 0.108954 1.282674 11 8 0 3.856434 0.964505 1.627096 12 6 0 5.505194 2.236942 -0.369760 13 1 0 5.615567 3.048624 0.384184 14 1 0 6.453094 2.134017 -0.942764 15 1 0 4.681443 2.499066 -1.070290 16 6 0 5.340250 -1.732826 -0.651856 17 1 0 5.118831 -2.286558 0.290006 18 1 0 5.135730 -2.380692 -1.536765 19 1 0 6.423981 -1.476810 -0.657923 20 6 0 0.738808 1.543745 -0.207935 21 6 0 1.502205 2.636524 0.028126 22 6 0 1.023877 3.890219 -0.020103 23 6 0 -0.256694 4.117571 -0.337555 24 6 0 -1.029098 3.064099 -0.631333 25 6 0 -0.532458 1.817905 -0.576148 26 1 0 -1.228601 1.038515 -0.920157 27 1 0 -2.073667 3.232454 -0.947994 28 9 0 -0.735250 5.349699 -0.393795 29 1 0 1.688011 4.745433 0.197661 30 1 0 2.569632 2.562968 0.295215 31 6 0 -0.638412 -1.016370 0.215716 32 6 0 -1.554622 -1.995459 0.124550 33 6 0 -2.955719 -1.883117 0.686143 34 1 0 -3.334280 -2.910178 0.917442 35 8 0 -2.961733 -1.199489 1.919141 36 1 0 -3.039269 -0.281903 1.719893 37 6 0 -3.887787 -1.188651 -0.324153 38 6 0 -5.230791 -0.737907 0.275319 39 8 0 -5.005837 0.407274 1.071034 40 1 0 -5.764145 0.536137 1.614398 41 6 0 -6.264327 -0.387563 -0.811678 42 6 0 -7.562975 0.130436 -0.226118 43 8 0 -8.519919 0.279305 -1.158193 44 1 0 -9.271602 0.608005 -0.637733 45 8 0 -7.776384 0.390775 0.932552 46 1 0 -5.850251 0.391232 -1.493260 47 1 0 -6.487084 -1.295560 -1.419586 48 1 0 -5.643760 -1.538109 0.936261 49 1 0 -3.385212 -0.292580 -0.757980 50 1 0 -4.068440 -1.892003 -1.170631 51 1 0 -1.378401 -2.927150 -0.421783 52 1 0 -1.038909 -0.153380 0.766584 53 1 0 0.260882 -3.690392 -1.110010 54 6 0 2.257558 -4.336478 -1.179232 55 1 0 3.251068 -4.212811 -0.688874 56 1 0 1.995747 -5.418986 -1.116589 57 1 0 2.369958 -4.096662 -2.262449 58 6 0 1.022967 -3.919380 0.948825 59 1 0 0.246054 -3.353230 1.508193 60 1 0 0.743903 -4.996728 1.007866 61 1 0 1.980606 -3.781754 1.501627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1879900 0.0587751 0.0474886 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3716.2523872472 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 2.67D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1968.49929831 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0069 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.10767 -24.71358 -19.21271 -19.16120 -19.14932 Alpha occ. eigenvalues -- -19.14299 -19.13439 -19.12809 -14.40751 -14.31203 Alpha occ. eigenvalues -- -14.30614 -10.34014 -10.28150 -10.26757 -10.26644 Alpha occ. eigenvalues -- -10.25304 -10.24046 -10.23033 -10.22818 -10.22023 Alpha occ. eigenvalues -- -10.21735 -10.19988 -10.19896 -10.19374 -10.18852 Alpha occ. eigenvalues -- -10.18713 -10.18622 -10.18480 -10.18129 -10.18065 Alpha occ. eigenvalues -- -10.17942 -10.17845 -10.17613 -8.13782 -6.10268 Alpha occ. eigenvalues -- -6.10055 -6.10010 -1.23451 -1.13197 -1.05926 Alpha occ. eigenvalues -- -1.04233 -1.03043 -1.01582 -1.00147 -0.93954 Alpha occ. eigenvalues -- -0.92372 -0.89482 -0.88765 -0.84707 -0.80738 Alpha occ. eigenvalues -- -0.80516 -0.79003 -0.78858 -0.76975 -0.76729 Alpha occ. eigenvalues -- -0.74345 -0.71806 -0.69931 -0.67795 -0.67174 Alpha occ. eigenvalues -- -0.65966 -0.64742 -0.62962 -0.62231 -0.60437 Alpha occ. eigenvalues -- -0.58924 -0.58213 -0.57493 -0.55496 -0.54386 Alpha occ. eigenvalues -- -0.54182 -0.53326 -0.51869 -0.51178 -0.50335 Alpha occ. eigenvalues -- -0.50251 -0.49446 -0.49092 -0.48491 -0.48294 Alpha occ. eigenvalues -- -0.48044 -0.47477 -0.47266 -0.46883 -0.45637 Alpha occ. eigenvalues -- -0.44990 -0.44510 -0.44243 -0.43841 -0.43285 Alpha occ. eigenvalues -- -0.42869 -0.42782 -0.41768 -0.41012 -0.40356 Alpha occ. eigenvalues -- -0.40098 -0.39981 -0.39679 -0.39504 -0.39354 Alpha occ. eigenvalues -- -0.39057 -0.38495 -0.37567 -0.37116 -0.35807 Alpha occ. eigenvalues -- -0.35633 -0.34864 -0.34518 -0.34053 -0.33654 Alpha occ. eigenvalues -- -0.33324 -0.33111 -0.32522 -0.32153 -0.29843 Alpha occ. eigenvalues -- -0.29636 -0.29328 -0.28200 -0.27680 -0.27584 Alpha occ. eigenvalues -- -0.26909 -0.26303 -0.25343 -0.25316 -0.24741 Alpha occ. eigenvalues -- -0.21219 -0.19689 Alpha virt. eigenvalues -- -0.05632 -0.04264 -0.03057 -0.02184 -0.00717 Alpha virt. eigenvalues -- -0.00195 -0.00088 0.04141 0.04683 0.05936 Alpha virt. eigenvalues -- 0.06697 0.07086 0.07402 0.07944 0.09053 Alpha virt. eigenvalues -- 0.10040 0.10715 0.11180 0.11250 0.12206 Alpha virt. eigenvalues -- 0.12224 0.12939 0.13385 0.14092 0.14272 Alpha virt. eigenvalues -- 0.14869 0.15415 0.15576 0.15796 0.15840 Alpha virt. eigenvalues -- 0.16952 0.17301 0.17724 0.18761 0.18947 Alpha virt. eigenvalues -- 0.19155 0.19475 0.20295 0.20555 0.20788 Alpha virt. eigenvalues -- 0.21209 0.21859 0.22396 0.23250 0.23809 Alpha virt. eigenvalues -- 0.24315 0.24414 0.25214 0.26169 0.27345 Alpha virt. eigenvalues -- 0.27764 0.28302 0.28724 0.30846 0.32576 Alpha virt. eigenvalues -- 0.33587 0.33863 0.34437 0.35694 0.36352 Alpha virt. eigenvalues -- 0.36969 0.37579 0.37698 0.39624 0.39974 Alpha virt. eigenvalues -- 0.41162 0.42865 0.43394 0.45079 0.45912 Alpha virt. eigenvalues -- 0.46764 0.47991 0.48926 0.49235 0.50172 Alpha virt. eigenvalues -- 0.50817 0.51127 0.51281 0.51643 0.52089 Alpha virt. eigenvalues -- 0.52348 0.53641 0.53868 0.54414 0.54801 Alpha virt. eigenvalues -- 0.55207 0.56452 0.56836 0.57226 0.57582 Alpha virt. eigenvalues -- 0.58161 0.58600 0.59961 0.60130 0.60397 Alpha virt. eigenvalues -- 0.60984 0.61394 0.61819 0.62375 0.62537 Alpha virt. eigenvalues -- 0.63176 0.63761 0.64520 0.64950 0.65423 Alpha virt. eigenvalues -- 0.65471 0.65933 0.66251 0.67375 0.67731 Alpha virt. eigenvalues -- 0.68847 0.69241 0.69408 0.70375 0.70460 Alpha virt. eigenvalues -- 0.71267 0.71579 0.72398 0.72812 0.74394 Alpha virt. eigenvalues -- 0.75689 0.76540 0.76678 0.77165 0.78005 Alpha virt. eigenvalues -- 0.78232 0.79182 0.79494 0.79922 0.80849 Alpha virt. eigenvalues -- 0.81187 0.81615 0.82166 0.82470 0.82753 Alpha virt. eigenvalues -- 0.83265 0.83601 0.83896 0.84477 0.84864 Alpha virt. eigenvalues -- 0.85236 0.85691 0.86189 0.86504 0.87333 Alpha virt. eigenvalues -- 0.87434 0.87949 0.88236 0.88609 0.89009 Alpha virt. eigenvalues -- 0.89195 0.89650 0.89976 0.90207 0.90757 Alpha virt. eigenvalues -- 0.91053 0.91496 0.91556 0.92456 0.92753 Alpha virt. eigenvalues -- 0.93639 0.94529 0.95078 0.95648 0.96382 Alpha virt. eigenvalues -- 0.96605 0.97176 0.98113 0.98258 0.98872 Alpha virt. eigenvalues -- 0.99280 0.99792 1.00024 1.00256 1.00935 Alpha virt. eigenvalues -- 1.02299 1.03542 1.03850 1.04536 1.05023 Alpha virt. eigenvalues -- 1.05711 1.06214 1.07508 1.07785 1.08125 Alpha virt. eigenvalues -- 1.09451 1.10187 1.10884 1.11517 1.11989 Alpha virt. eigenvalues -- 1.13640 1.14185 1.14718 1.15623 1.16448 Alpha virt. eigenvalues -- 1.16660 1.18462 1.19601 1.20501 1.20952 Alpha virt. eigenvalues -- 1.22518 1.22932 1.23372 1.23649 1.24165 Alpha virt. eigenvalues -- 1.25100 1.26081 1.27485 1.28703 1.29499 Alpha virt. eigenvalues -- 1.31851 1.32592 1.35556 1.36434 1.37579 Alpha virt. eigenvalues -- 1.38285 1.38358 1.39057 1.40424 1.40494 Alpha virt. eigenvalues -- 1.41166 1.41938 1.42164 1.43859 1.44139 Alpha virt. eigenvalues -- 1.45712 1.46806 1.47816 1.49270 1.49669 Alpha virt. eigenvalues -- 1.51025 1.52224 1.52518 1.53015 1.54453 Alpha virt. eigenvalues -- 1.55216 1.55964 1.57415 1.58540 1.59086 Alpha virt. eigenvalues -- 1.60422 1.60835 1.62834 1.63771 1.65485 Alpha virt. eigenvalues -- 1.66036 1.67724 1.69158 1.70109 1.70445 Alpha virt. eigenvalues -- 1.71785 1.73208 1.73723 1.74052 1.74800 Alpha virt. eigenvalues -- 1.75818 1.76426 1.78025 1.78740 1.79251 Alpha virt. eigenvalues -- 1.80311 1.80620 1.81131 1.81753 1.82169 Alpha virt. eigenvalues -- 1.82559 1.82738 1.83444 1.83869 1.85553 Alpha virt. eigenvalues -- 1.85813 1.86226 1.86828 1.87128 1.87860 Alpha virt. eigenvalues -- 1.87985 1.88655 1.89032 1.89649 1.90843 Alpha virt. eigenvalues -- 1.91019 1.93244 1.93919 1.94513 1.94662 Alpha virt. eigenvalues -- 1.95070 1.96368 1.96596 1.97987 1.98738 Alpha virt. eigenvalues -- 1.98977 1.99185 2.00336 2.01249 2.01391 Alpha virt. eigenvalues -- 2.02112 2.02873 2.03790 2.03995 2.05285 Alpha virt. eigenvalues -- 2.05481 2.06861 2.07139 2.07522 2.08367 Alpha virt. eigenvalues -- 2.09499 2.11585 2.12836 2.13272 2.14060 Alpha virt. eigenvalues -- 2.14982 2.15889 2.16129 2.17016 2.17330 Alpha virt. eigenvalues -- 2.18338 2.18536 2.19675 2.20436 2.21627 Alpha virt. eigenvalues -- 2.22760 2.23260 2.24566 2.24991 2.26163 Alpha virt. eigenvalues -- 2.26337 2.27818 2.29020 2.30125 2.31237 Alpha virt. eigenvalues -- 2.32492 2.32780 2.33798 2.34032 2.36300 Alpha virt. eigenvalues -- 2.36480 2.37533 2.37663 2.39298 2.39780 Alpha virt. eigenvalues -- 2.40838 2.41872 2.43186 2.43916 2.44775 Alpha virt. eigenvalues -- 2.45359 2.47643 2.48551 2.50300 2.51195 Alpha virt. eigenvalues -- 2.52200 2.52694 2.54717 2.55472 2.56421 Alpha virt. eigenvalues -- 2.57168 2.58614 2.60749 2.62184 2.63272 Alpha virt. eigenvalues -- 2.64091 2.64542 2.65947 2.66628 2.68707 Alpha virt. eigenvalues -- 2.69437 2.72356 2.73541 2.74926 2.75512 Alpha virt. eigenvalues -- 2.76350 2.77809 2.78951 2.82147 2.84165 Alpha virt. eigenvalues -- 2.85216 2.86702 2.87357 2.89190 2.92222 Alpha virt. eigenvalues -- 2.92680 2.95230 2.97018 3.00094 3.02347 Alpha virt. eigenvalues -- 3.09741 3.10640 3.14635 3.17379 3.19525 Alpha virt. eigenvalues -- 3.25618 3.28826 3.51057 3.54045 3.69580 Alpha virt. eigenvalues -- 3.71780 3.80590 3.83744 3.85701 3.89614 Alpha virt. eigenvalues -- 3.93092 4.11023 4.11410 4.12643 4.12993 Alpha virt. eigenvalues -- 4.15014 4.16201 4.17362 4.19736 4.20803 Alpha virt. eigenvalues -- 4.25212 4.27264 4.29495 4.31607 4.33217 Alpha virt. eigenvalues -- 4.35235 4.37138 4.38776 4.41720 4.43483 Alpha virt. eigenvalues -- 4.47218 4.50872 4.53269 4.59565 4.65767 Alpha virt. eigenvalues -- 4.69040 4.91051 5.58046 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.159261 2 C 0.261067 3 C 0.170844 4 C 0.176471 5 N -0.476601 6 C 0.634411 7 N -0.493546 8 N -0.607402 9 S 1.127580 10 O -0.540222 11 O -0.513931 12 C -0.618931 13 H 0.247575 14 H 0.225359 15 H 0.224553 16 C -0.327016 17 H 0.181364 18 H 0.194690 19 H 0.188284 20 C 0.148693 21 C -0.150510 22 C -0.213597 23 C 0.409502 24 C -0.223156 25 C -0.214418 26 H 0.161228 27 H 0.139320 28 F -0.280787 29 H 0.135426 30 H 0.169493 31 C -0.236760 32 C -0.140753 33 C 0.096608 34 H 0.129944 35 O -0.619337 36 H 0.411905 37 C -0.320492 38 C 0.150094 39 O -0.647050 40 H 0.421728 41 C -0.366518 42 C 0.592292 43 O -0.555806 44 H 0.411017 45 O -0.476333 46 H 0.184015 47 H 0.169745 48 H 0.134701 49 H 0.148502 50 H 0.136842 51 H 0.120857 52 H 0.132474 53 H 0.140679 54 C -0.421128 55 H 0.143677 56 H 0.130970 57 H 0.140720 58 C -0.453137 59 H 0.170113 60 H 0.143757 61 H 0.150191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018581 2 C 0.261067 3 C 0.170844 4 C 0.176471 5 N -0.476601 6 C 0.634411 7 N -0.493546 8 N -0.607402 9 S 1.127580 10 O -0.540222 11 O -0.513931 12 C 0.078556 16 C 0.237322 20 C 0.148693 21 C 0.018983 22 C -0.078171 23 C 0.409502 24 C -0.083836 25 C -0.053191 28 F -0.280787 31 C -0.104286 32 C -0.019896 33 C 0.226551 35 O -0.207432 37 C -0.035148 38 C 0.284795 39 O -0.225322 41 C -0.012758 42 C 0.592292 43 O -0.144788 45 O -0.476333 54 C -0.005761 58 C 0.010924 Electronic spatial extent (au): = 21325.6603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7690 Y= 0.3475 Z= -6.7472 Tot= 7.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -176.0610 YY= -187.6845 ZZ= -212.8854 XY= 14.1850 XZ= -11.9422 YZ= -0.4251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1493 YY= 4.5258 ZZ= -20.6751 XY= 14.1850 XZ= -11.9422 YZ= -0.4251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -356.1139 YYY= 11.8120 ZZZ= 0.3815 XYY= 40.5435 XXY= 87.4240 XXZ= -185.5945 XZZ= -23.7975 YZZ= 19.7165 YYZ= 4.4245 XYZ= -20.2570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17507.0776 YYYY= -6136.6156 ZZZZ= -1018.3022 XXXY= 164.5098 XXXZ= -470.8586 YYYX= 214.0334 YYYZ= 16.4905 ZZZX= -51.7256 ZZZY= 5.5128 XXYY= -3847.2351 XXZZ= -3831.4901 YYZZ= -1190.3996 XXYZ= -87.3849 YYXZ= 20.2421 ZZXY= -46.8426 N-N= 3.716252387247D+03 E-N=-1.204335678810D+04 KE= 1.954922577845D+03 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.005939100 -0.013620261 -0.020825582 2 6 0.010819053 -0.014703727 -0.059258292 3 6 0.000016458 -0.002958848 -0.011242712 4 6 -0.013060584 0.013680430 -0.037647646 5 7 -0.031421133 -0.004955733 0.096148399 6 6 0.009655610 0.018577450 0.017767342 7 7 -0.111653038 -0.018434293 -0.062577386 8 7 -0.022200517 0.003263497 0.023165304 9 16 0.056090567 0.162852504 -0.038764200 10 8 0.064096357 -0.105041361 0.026730783 11 8 -0.122960787 -0.015434371 0.016697508 12 6 -0.009948314 -0.019776578 0.017283013 13 1 -0.002116016 -0.003750896 -0.016070353 14 1 0.011654810 0.002966708 -0.004095034 15 1 -0.003406672 0.011194674 -0.004853776 16 6 -0.033111086 0.016117017 -0.018159667 17 1 -0.007678481 -0.010079628 0.003006637 18 1 0.009401201 0.009461078 0.011615976 19 1 0.011775395 -0.003991319 -0.007220638 20 6 0.030935144 -0.008686690 0.031637865 21 6 -0.055115161 0.046693500 0.022864601 22 6 -0.024939629 0.027746419 0.060651042 23 6 0.013335967 -0.005367349 0.021083776 24 6 0.057488177 -0.046653753 0.000576738 25 6 0.032918575 -0.040918609 -0.050975056 26 1 -0.006799327 0.008441234 0.004711220 27 1 -0.008305022 0.007123459 0.000163824 28 9 0.010953487 -0.004427139 0.018542397 29 1 0.003990016 -0.004253731 -0.009147456 30 1 0.011874461 -0.004967526 -0.011626168 31 6 0.105873720 -0.004595249 -0.024979417 32 6 -0.004455168 -0.012203413 -0.017268192 33 6 -0.001105009 0.005214246 -0.004089403 34 1 -0.002435436 -0.003593209 0.011758643 35 8 -0.003315762 0.015028084 -0.024128781 36 1 0.012360842 -0.004962852 0.027595755 37 6 0.000556657 -0.014441681 -0.003563261 38 6 0.008701414 0.001401353 -0.009085969 39 8 -0.037038415 0.000096786 0.013745901 40 1 0.031056793 0.004349146 -0.001608539 41 6 -0.007887119 -0.005273445 -0.007748306 42 6 -0.015348824 -0.010212559 -0.003801062 43 8 -0.000961399 -0.002375419 -0.000480464 44 1 0.007405163 -0.005656542 0.001252668 45 8 0.007439403 0.016839634 0.001892362 46 1 0.004968198 0.003758798 -0.008994491 47 1 0.002715559 0.002206213 0.011168692 48 1 -0.006519399 -0.007769555 0.004002250 49 1 0.004631426 0.003101217 -0.008817001 50 1 0.002937836 0.006252384 0.007998722 51 1 0.000187027 0.001702112 0.005905002 52 1 -0.007603027 0.002911220 -0.003708039 53 1 0.002662567 0.010963795 0.001826962 54 6 -0.014187965 -0.003490688 0.001015359 55 1 0.007716072 -0.010588272 -0.002153318 56 1 0.004339535 0.000653710 0.012039911 57 1 0.004049905 0.012161321 -0.001380910 58 6 0.014081481 0.011748511 -0.003320224 59 1 -0.010534484 -0.002941862 -0.003616656 60 1 -0.002903070 -0.000609484 0.011557610 61 1 0.004382872 -0.009770457 -0.003198264 ------------------------------------------------------------------- Cartesian Forces: Max 0.162852504 RMS 0.028396881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124838230 RMS 0.023173352 Search for a local minimum. Step number 1 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00233 0.00234 0.00236 0.00260 Eigenvalues --- 0.00427 0.00439 0.00509 0.00557 0.00586 Eigenvalues --- 0.00981 0.01138 0.01526 0.01562 0.01589 Eigenvalues --- 0.01763 0.01897 0.02431 0.02592 0.02624 Eigenvalues --- 0.02687 0.02689 0.02712 0.02728 0.02741 Eigenvalues --- 0.02742 0.02768 0.02779 0.02793 0.02829 Eigenvalues --- 0.02833 0.02869 0.02874 0.02886 0.02899 Eigenvalues --- 0.02908 0.03328 0.03573 0.03757 0.03835 Eigenvalues --- 0.04090 0.04171 0.04724 0.04856 0.04861 Eigenvalues --- 0.04971 0.05205 0.05239 0.05250 0.05326 Eigenvalues --- 0.05327 0.05409 0.05416 0.05840 0.05867 Eigenvalues --- 0.06770 0.07391 0.07438 0.07821 0.08009 Eigenvalues --- 0.08017 0.08479 0.09300 0.12321 0.12767 Eigenvalues --- 0.13722 0.15968 0.15976 0.15994 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16178 0.16567 0.17661 Eigenvalues --- 0.18026 0.18425 0.19476 0.19625 0.19745 Eigenvalues --- 0.20246 0.21930 0.21989 0.21990 0.22003 Eigenvalues --- 0.22005 0.22937 0.23189 0.23989 0.24434 Eigenvalues --- 0.24919 0.24943 0.24953 0.24979 0.24987 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26959 0.27964 0.28493 0.28500 0.28515 Eigenvalues --- 0.28675 0.29014 0.29918 0.30509 0.30552 Eigenvalues --- 0.30773 0.30988 0.31688 0.31869 0.32012 Eigenvalues --- 0.32027 0.32047 0.32053 0.32057 0.32063 Eigenvalues --- 0.32096 0.32098 0.32108 0.32131 0.32152 Eigenvalues --- 0.32224 0.32253 0.32320 0.32347 0.32367 Eigenvalues --- 0.32409 0.33191 0.33198 0.33375 0.33662 Eigenvalues --- 0.33752 0.34316 0.39327 0.43607 0.44027 Eigenvalues --- 0.48286 0.48963 0.49322 0.50017 0.51110 Eigenvalues --- 0.52560 0.53057 0.54661 0.54981 0.56253 Eigenvalues --- 0.56291 0.56315 0.56609 0.57306 0.59493 Eigenvalues --- 0.59593 0.61191 0.69205 0.73432 0.75773 Eigenvalues --- 0.78512 1.01585 RFO step: Lambda=-2.61158338D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.14189475 RMS(Int)= 0.00575341 Iteration 2 RMS(Cart)= 0.00882336 RMS(Int)= 0.00016037 Iteration 3 RMS(Cart)= 0.00004181 RMS(Int)= 0.00015814 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88127 0.00806 0.00000 0.00723 0.00723 2.88850 R2 2.10103 -0.00807 0.00000 -0.00693 -0.00693 2.09410 R3 2.92218 -0.00558 0.00000 -0.00519 -0.00519 2.91699 R4 2.91058 0.00020 0.00000 0.00018 0.00018 2.91076 R5 2.56797 0.07436 0.00000 0.04566 0.04558 2.61355 R6 2.39447 0.09655 0.00000 0.04699 0.04703 2.44149 R7 2.57829 0.08956 0.00000 0.05611 0.05601 2.63430 R8 2.55434 0.10745 0.00000 0.06683 0.06683 2.62118 R9 2.40274 0.09510 0.00000 0.04704 0.04708 2.44981 R10 2.57366 0.11284 0.00000 0.07206 0.07206 2.64572 R11 2.38497 0.07863 0.00000 0.03869 0.03875 2.42372 R12 2.38507 0.09341 0.00000 0.04574 0.04581 2.43087 R13 2.61635 0.06198 0.00000 0.04185 0.04185 2.65821 R14 3.33674 0.02050 0.00000 0.01869 0.01869 3.35543 R15 2.72478 0.02309 0.00000 0.01773 0.01773 2.74251 R16 3.30659 -0.12484 0.00000 -0.11076 -0.11076 3.19583 R17 3.30576 -0.12123 0.00000 -0.10749 -0.10749 3.19827 R18 3.38172 -0.00259 0.00000 -0.00245 -0.00245 3.37927 R19 2.10384 -0.01445 0.00000 -0.01244 -0.01244 2.09140 R20 2.10214 -0.01224 0.00000 -0.01052 -0.01052 2.09162 R21 2.10263 -0.01198 0.00000 -0.01030 -0.01030 2.09232 R22 2.10664 -0.01214 0.00000 -0.01047 -0.01047 2.09617 R23 2.10823 -0.01636 0.00000 -0.01414 -0.01414 2.09409 R24 2.10436 -0.01425 0.00000 -0.01227 -0.01227 2.09209 R25 2.55824 0.06387 0.00000 0.03994 0.03995 2.59818 R26 2.55418 0.06786 0.00000 0.04225 0.04225 2.59643 R27 2.53736 0.05379 0.00000 0.03263 0.03263 2.56998 R28 2.08397 -0.01354 0.00000 -0.01144 -0.01144 2.07254 R29 2.52992 0.06096 0.00000 0.03659 0.03658 2.56651 R30 2.08717 -0.01084 0.00000 -0.00918 -0.00918 2.07799 R31 2.53020 0.05865 0.00000 0.03526 0.03525 2.56545 R32 2.50010 0.02198 0.00000 0.01265 0.01265 2.51275 R33 2.53723 0.05506 0.00000 0.03348 0.03348 2.57071 R34 2.08705 -0.01094 0.00000 -0.00927 -0.00927 2.07778 R35 2.07905 -0.01026 0.00000 -0.00862 -0.00862 2.07043 R36 2.53982 0.00730 0.00000 0.00445 0.00445 2.54426 R37 2.07750 -0.00674 0.00000 -0.00565 -0.00565 2.07185 R38 2.86035 0.00732 0.00000 0.00644 0.00644 2.86678 R39 2.06800 -0.00539 0.00000 -0.00448 -0.00448 2.06352 R40 2.11418 -0.01229 0.00000 -0.01068 -0.01068 2.10350 R41 2.66423 0.01333 0.00000 0.00955 0.00955 2.67377 R42 2.91026 0.00615 0.00000 0.00566 0.00566 2.91592 R43 1.78043 0.02958 0.00000 0.01736 0.01736 1.79779 R44 2.90686 -0.00542 0.00000 -0.00497 -0.00497 2.90190 R45 2.10747 -0.01038 0.00000 -0.00897 -0.00897 2.09851 R46 2.10759 -0.01036 0.00000 -0.00895 -0.00895 2.09864 R47 2.66927 0.01094 0.00000 0.00789 0.00789 2.67716 R48 2.91073 -0.00084 0.00000 -0.00077 -0.00077 2.90996 R49 2.11084 -0.00935 0.00000 -0.00810 -0.00810 2.10274 R50 1.77964 0.03129 0.00000 0.01834 0.01834 1.79798 R51 2.86447 -0.00166 0.00000 -0.00146 -0.00146 2.86301 R52 2.10646 -0.01087 0.00000 -0.00938 -0.00938 2.09708 R53 2.10739 -0.01081 0.00000 -0.00934 -0.00934 2.09805 R54 2.54003 0.00994 0.00000 0.00606 0.00606 2.54608 R55 2.28011 0.01814 0.00000 0.00714 0.00714 2.28724 R56 1.83600 0.00635 0.00000 0.00403 0.00403 1.84003 R57 2.10669 -0.01320 0.00000 -0.01139 -0.01139 2.09530 R58 2.10795 -0.01174 0.00000 -0.01015 -0.01015 2.09780 R59 2.10728 -0.01261 0.00000 -0.01089 -0.01089 2.09639 R60 2.10177 -0.01147 0.00000 -0.00985 -0.00985 2.09192 R61 2.10604 -0.01174 0.00000 -0.01012 -0.01012 2.09591 R62 2.10567 -0.01096 0.00000 -0.00945 -0.00945 2.09622 A1 1.90669 0.00196 0.00000 0.00205 0.00205 1.90873 A2 2.00232 -0.00559 0.00000 -0.00628 -0.00628 1.99604 A3 1.92079 -0.00011 0.00000 -0.00023 -0.00022 1.92057 A4 1.80011 0.00242 0.00000 0.00392 0.00394 1.80405 A5 1.94868 -0.00477 0.00000 -0.00646 -0.00647 1.94221 A6 1.88306 0.00596 0.00000 0.00687 0.00687 1.88993 A7 2.26348 -0.02369 0.00000 -0.02294 -0.02300 2.24047 A8 1.95287 0.01561 0.00000 0.01568 0.01562 1.96850 A9 2.06660 0.00806 0.00000 0.00721 0.00732 2.07392 A10 2.00446 -0.00316 0.00000 -0.00640 -0.00649 1.99798 A11 2.19617 -0.00379 0.00000 -0.00212 -0.00209 2.19408 A12 2.07972 0.00712 0.00000 0.00883 0.00888 2.08860 A13 2.00117 0.01334 0.00000 0.01288 0.01300 2.01416 A14 2.26432 -0.01995 0.00000 -0.01950 -0.01956 2.24476 A15 2.01769 0.00660 0.00000 0.00660 0.00653 2.02423 A16 2.12809 -0.01302 0.00000 -0.01011 -0.01025 2.11785 A17 2.05280 0.01210 0.00000 0.01678 0.01668 2.06948 A18 2.06271 0.05214 0.00000 0.04976 0.04962 2.11233 A19 2.16252 -0.06242 0.00000 -0.06331 -0.06355 2.09897 A20 2.10072 -0.01009 0.00000 -0.00725 -0.00730 2.09343 A21 1.92967 0.08036 0.00000 0.09245 0.09253 2.02220 A22 2.00714 -0.01511 0.00000 -0.01472 -0.01375 1.99339 A23 1.97091 -0.05548 0.00000 -0.05753 -0.05757 1.91334 A24 1.91396 -0.00672 0.00000 -0.01251 -0.01307 1.90089 A25 1.89629 0.05226 0.00000 0.06321 0.06325 1.95954 A26 1.92230 -0.03881 0.00000 -0.03916 -0.03926 1.88304 A27 1.91054 -0.00589 0.00000 -0.00375 -0.00389 1.90664 A28 1.91414 0.00902 0.00000 0.00195 0.00136 1.91550 A29 1.90646 -0.00945 0.00000 -0.00913 -0.00856 1.89791 A30 1.91165 -0.01103 0.00000 -0.01337 -0.01341 1.89825 A31 1.91455 -0.00210 0.00000 -0.00240 -0.00241 1.91214 A32 1.91817 -0.00319 0.00000 -0.00371 -0.00373 1.91444 A33 1.90902 0.00596 0.00000 0.00691 0.00688 1.91591 A34 1.90500 0.00646 0.00000 0.00749 0.00745 1.91244 A35 1.90535 0.00405 0.00000 0.00525 0.00525 1.91060 A36 1.93018 0.00759 0.00000 0.00907 0.00906 1.93923 A37 1.94511 -0.01192 0.00000 -0.01462 -0.01460 1.93051 A38 1.89177 0.00409 0.00000 0.00524 0.00523 1.89699 A39 1.92334 -0.00050 0.00000 -0.00125 -0.00123 1.92211 A40 1.88820 -0.00231 0.00000 -0.00196 -0.00200 1.88620 A41 1.88346 0.00328 0.00000 0.00383 0.00385 1.88731 A42 2.11326 -0.00224 0.00000 -0.00231 -0.00232 2.11095 A43 2.16967 -0.00268 0.00000 -0.00275 -0.00275 2.16692 A44 1.99781 0.00497 0.00000 0.00515 0.00515 2.00296 A45 2.14904 -0.00321 0.00000 -0.00326 -0.00326 2.14578 A46 2.13438 -0.00872 0.00000 -0.01070 -0.01070 2.12368 A47 1.99961 0.01191 0.00000 0.01391 0.01391 2.01352 A48 2.10346 -0.00361 0.00000 -0.00376 -0.00377 2.09969 A49 2.09634 0.00224 0.00000 0.00240 0.00240 2.09874 A50 2.08337 0.00137 0.00000 0.00137 0.00137 2.08474 A51 2.06033 0.00981 0.00000 0.00971 0.00970 2.07003 A52 2.11091 -0.00454 0.00000 -0.00448 -0.00448 2.10643 A53 2.11153 -0.00524 0.00000 -0.00518 -0.00518 2.10636 A54 2.10352 -0.00494 0.00000 -0.00494 -0.00494 2.09858 A55 2.08127 0.00236 0.00000 0.00234 0.00234 2.08361 A56 2.09801 0.00259 0.00000 0.00262 0.00262 2.10062 A57 2.15002 -0.00293 0.00000 -0.00274 -0.00274 2.14728 A58 2.13723 -0.00454 0.00000 -0.00581 -0.00581 2.13142 A59 1.99393 0.00744 0.00000 0.00849 0.00849 2.00242 A60 2.31587 0.00124 0.00000 0.00129 0.00129 2.31716 A61 2.03025 -0.00486 0.00000 -0.00572 -0.00572 2.02453 A62 1.93638 0.00360 0.00000 0.00438 0.00438 1.94077 A63 2.15529 0.00054 0.00000 0.00057 0.00057 2.15586 A64 2.14635 -0.00311 0.00000 -0.00366 -0.00366 2.14269 A65 1.97956 0.00260 0.00000 0.00315 0.00315 1.98271 A66 1.89841 -0.00134 0.00000 -0.00282 -0.00283 1.89558 A67 1.94381 0.00481 0.00000 0.00686 0.00685 1.95066 A68 1.92868 -0.00239 0.00000 -0.00190 -0.00194 1.92675 A69 1.83681 -0.00215 0.00000 -0.00281 -0.00280 1.83402 A70 1.92283 -0.00255 0.00000 -0.00457 -0.00458 1.91825 A71 1.93102 0.00350 0.00000 0.00497 0.00496 1.93599 A72 1.86256 0.00961 0.00000 0.01147 0.01147 1.87403 A73 1.98765 0.00482 0.00000 0.00515 0.00515 1.99280 A74 1.92280 -0.00096 0.00000 -0.00089 -0.00089 1.92191 A75 1.88762 -0.00106 0.00000 -0.00079 -0.00080 1.88683 A76 1.88558 -0.00238 0.00000 -0.00284 -0.00284 1.88274 A77 1.91682 -0.00123 0.00000 -0.00114 -0.00114 1.91568 A78 1.85925 0.00056 0.00000 0.00023 0.00022 1.85947 A79 1.89448 -0.00537 0.00000 -0.00639 -0.00639 1.88809 A80 1.95785 0.00069 0.00000 0.00015 0.00016 1.95800 A81 1.92140 0.00009 0.00000 -0.00043 -0.00043 1.92097 A82 1.89653 0.00355 0.00000 0.00423 0.00423 1.90076 A83 1.88215 0.00398 0.00000 0.00613 0.00613 1.88828 A84 1.90969 -0.00274 0.00000 -0.00336 -0.00337 1.90631 A85 1.88360 -0.00341 0.00000 -0.00406 -0.00406 1.87954 A86 1.96057 -0.00111 0.00000 -0.00100 -0.00100 1.95957 A87 1.91895 -0.00008 0.00000 -0.00012 -0.00012 1.91883 A88 1.91084 0.00406 0.00000 0.00545 0.00545 1.91629 A89 1.89199 0.00059 0.00000 0.00041 0.00041 1.89240 A90 1.89409 -0.00182 0.00000 -0.00244 -0.00244 1.89164 A91 1.88572 -0.00174 0.00000 -0.00245 -0.00246 1.88327 A92 1.96050 -0.00094 0.00000 -0.00092 -0.00092 1.95958 A93 2.20959 -0.00370 0.00000 -0.00364 -0.00364 2.20595 A94 2.11308 0.00464 0.00000 0.00456 0.00456 2.11764 A95 1.78935 0.01272 0.00000 0.01517 0.01517 1.80452 A96 1.95437 0.00087 0.00000 0.00098 0.00098 1.95535 A97 1.93982 -0.00729 0.00000 -0.00868 -0.00868 1.93114 A98 1.94648 0.00157 0.00000 0.00191 0.00191 1.94840 A99 1.86724 0.00324 0.00000 0.00380 0.00380 1.87104 A100 1.88976 -0.00148 0.00000 -0.00181 -0.00181 1.88795 A101 1.86180 0.00338 0.00000 0.00414 0.00414 1.86594 A102 1.97468 -0.00031 0.00000 -0.00018 -0.00018 1.97450 A103 1.94167 -0.00172 0.00000 -0.00213 -0.00214 1.93954 A104 1.93037 -0.00210 0.00000 -0.00261 -0.00262 1.92775 A105 1.86557 0.00173 0.00000 0.00226 0.00226 1.86783 A106 1.86289 0.00184 0.00000 0.00236 0.00236 1.86525 A107 1.88422 0.00086 0.00000 0.00067 0.00066 1.88488 D1 1.01538 -0.00262 0.00000 -0.00376 -0.00370 1.01167 D2 -2.15017 -0.00326 0.00000 -0.00641 -0.00648 -2.15665 D3 3.02604 -0.00163 0.00000 -0.00125 -0.00118 3.02486 D4 -0.13950 -0.00228 0.00000 -0.00389 -0.00396 -0.14346 D5 -1.12996 0.00211 0.00000 0.00310 0.00317 -1.12679 D6 1.98768 0.00147 0.00000 0.00045 0.00039 1.98807 D7 1.06523 0.00012 0.00000 0.00014 0.00014 1.06537 D8 -3.13068 -0.00016 0.00000 -0.00030 -0.00030 -3.13098 D9 -1.05556 0.00029 0.00000 0.00042 0.00042 -1.05514 D10 3.13681 0.00118 0.00000 0.00194 0.00193 3.13874 D11 -1.05911 0.00090 0.00000 0.00150 0.00149 -1.05762 D12 1.01602 0.00136 0.00000 0.00222 0.00220 1.01822 D13 -1.08234 -0.00044 0.00000 -0.00048 -0.00046 -1.08281 D14 1.00493 -0.00072 0.00000 -0.00092 -0.00091 1.00402 D15 3.08005 -0.00027 0.00000 -0.00020 -0.00019 3.07986 D16 0.96104 0.00074 0.00000 0.00050 0.00050 0.96154 D17 3.06144 0.00152 0.00000 0.00175 0.00175 3.06318 D18 -1.12783 0.00008 0.00000 -0.00056 -0.00056 -1.12838 D19 -1.15944 0.00153 0.00000 0.00240 0.00239 -1.15705 D20 0.94096 0.00232 0.00000 0.00365 0.00363 0.94459 D21 3.03488 0.00087 0.00000 0.00134 0.00133 3.03621 D22 -3.12559 -0.00226 0.00000 -0.00283 -0.00282 -3.12842 D23 -1.02520 -0.00148 0.00000 -0.00158 -0.00158 -1.02677 D24 1.06873 -0.00293 0.00000 -0.00389 -0.00388 1.06485 D25 2.95436 0.00478 0.00000 0.00921 0.00923 2.96359 D26 -0.10527 0.00187 0.00000 0.00433 0.00439 -0.10088 D27 -0.16196 0.00541 0.00000 0.01194 0.01209 -0.14987 D28 3.06159 0.00250 0.00000 0.00707 0.00725 3.06884 D29 -2.62774 -0.00557 0.00000 -0.00940 -0.00952 -2.63726 D30 0.49290 -0.00664 0.00000 -0.01220 -0.01248 0.48042 D31 -0.36389 -0.00156 0.00000 -0.00011 0.00009 -0.36379 D32 2.77353 -0.00411 0.00000 -0.00629 -0.00623 2.76731 D33 2.70162 0.00063 0.00000 0.00392 0.00412 2.70574 D34 -0.44414 -0.00192 0.00000 -0.00226 -0.00220 -0.44634 D35 -0.27318 -0.00089 0.00000 -0.00156 -0.00156 -0.27474 D36 2.82453 -0.00168 0.00000 -0.00298 -0.00298 2.82155 D37 2.95359 -0.00345 0.00000 -0.00595 -0.00595 2.94764 D38 -0.23189 -0.00424 0.00000 -0.00737 -0.00737 -0.23926 D39 0.63136 -0.01387 0.00000 -0.02486 -0.02508 0.60628 D40 -2.50668 -0.01163 0.00000 -0.01952 -0.01952 -2.52620 D41 2.98101 -0.00614 0.00000 -0.00980 -0.00974 2.97128 D42 -0.23984 -0.00513 0.00000 -0.00819 -0.00813 -0.24797 D43 -0.16478 -0.00870 0.00000 -0.01601 -0.01607 -0.18086 D44 2.89755 -0.00769 0.00000 -0.01440 -0.01447 2.88308 D45 -0.32691 0.01934 0.00000 0.03012 0.03041 -0.29650 D46 2.91931 0.00489 0.00000 0.00142 0.00014 2.91945 D47 -0.26299 -0.00161 0.00000 -0.00692 -0.00706 -0.27005 D48 2.76746 0.02155 0.00000 0.03130 0.03032 2.79778 D49 0.30144 0.03743 0.00000 0.05534 0.05483 0.35627 D50 2.55891 0.01963 0.00000 0.04601 0.04622 2.60512 D51 -2.72842 0.01657 0.00000 0.01892 0.01871 -2.70972 D52 -0.47096 -0.00123 0.00000 0.00959 0.01010 -0.46086 D53 2.36562 0.02495 0.00000 0.04580 0.04520 2.41082 D54 0.27805 0.00460 0.00000 0.01965 0.01885 0.29691 D55 -1.80950 0.00722 0.00000 0.01537 0.01538 -1.79412 D56 0.08889 0.02282 0.00000 0.03428 0.03460 0.12349 D57 -1.99867 0.00246 0.00000 0.00813 0.00825 -1.99042 D58 2.19696 0.00508 0.00000 0.00385 0.00479 2.20175 D59 -1.01722 -0.02205 0.00000 -0.02848 -0.02857 -1.04579 D60 1.12862 -0.02567 0.00000 -0.03390 -0.03401 1.09461 D61 -3.08440 -0.02614 0.00000 -0.03456 -0.03469 -3.11909 D62 1.21975 0.02758 0.00000 0.03687 0.03700 1.25675 D63 -2.91759 0.02397 0.00000 0.03145 0.03156 -2.88603 D64 -0.84743 0.02349 0.00000 0.03079 0.03088 -0.81655 D65 2.91012 0.02090 0.00000 0.02959 0.02958 2.93970 D66 -1.27761 0.02010 0.00000 0.02833 0.02832 -1.24929 D67 0.81738 0.02179 0.00000 0.03099 0.03097 0.84834 D68 -1.26511 -0.00629 0.00000 -0.00952 -0.00944 -1.27455 D69 0.83035 -0.00709 0.00000 -0.01078 -0.01070 0.81965 D70 2.92534 -0.00540 0.00000 -0.00812 -0.00806 2.91728 D71 0.82875 -0.01381 0.00000 -0.01853 -0.01858 0.81017 D72 2.92421 -0.01461 0.00000 -0.01979 -0.01984 2.90437 D73 -1.26399 -0.01292 0.00000 -0.01713 -0.01720 -1.28119 D74 3.13514 -0.00055 0.00000 -0.00092 -0.00092 3.13423 D75 -0.02665 -0.00214 0.00000 -0.00371 -0.00370 -0.03035 D76 0.06546 -0.00117 0.00000 -0.00207 -0.00207 0.06339 D77 -3.09633 -0.00276 0.00000 -0.00487 -0.00485 -3.10119 D78 -3.13123 0.00083 0.00000 0.00142 0.00143 -3.12981 D79 -0.06162 0.00050 0.00000 0.00076 0.00077 -0.06086 D80 -0.06421 0.00151 0.00000 0.00266 0.00266 -0.06155 D81 3.00540 0.00118 0.00000 0.00200 0.00200 3.00740 D82 -0.02312 0.00017 0.00000 0.00034 0.00034 -0.02278 D83 3.12398 -0.00036 0.00000 -0.00059 -0.00059 3.12339 D84 3.13725 0.00185 0.00000 0.00319 0.00320 3.14046 D85 0.00117 0.00132 0.00000 0.00226 0.00228 0.00344 D86 -0.02506 0.00056 0.00000 0.00098 0.00098 -0.02408 D87 -3.13593 -0.00041 0.00000 -0.00071 -0.00071 -3.13664 D88 3.11106 0.00109 0.00000 0.00190 0.00191 3.11297 D89 0.00020 0.00012 0.00000 0.00021 0.00021 0.00041 D90 0.02631 -0.00024 0.00000 -0.00041 -0.00041 0.02590 D91 -3.08531 -0.00073 0.00000 -0.00129 -0.00128 -3.08659 D92 3.13716 0.00074 0.00000 0.00129 0.00129 3.13845 D93 0.02554 0.00025 0.00000 0.00042 0.00042 0.02596 D94 0.02059 -0.00092 0.00000 -0.00157 -0.00157 0.01902 D95 -3.05439 -0.00020 0.00000 -0.00046 -0.00045 -3.05484 D96 3.13192 -0.00043 0.00000 -0.00069 -0.00069 3.13123 D97 0.05694 0.00029 0.00000 0.00042 0.00042 0.05736 D98 3.12359 -0.00022 0.00000 -0.00035 -0.00035 3.12324 D99 -0.09011 0.00050 0.00000 0.00088 0.00088 -0.08923 D100 0.02411 0.00070 0.00000 0.00121 0.00121 0.02532 D101 3.09360 0.00142 0.00000 0.00243 0.00243 3.09603 D102 -2.68245 0.00003 0.00000 0.00061 0.00061 -2.68183 D103 -0.66587 -0.00066 0.00000 -0.00062 -0.00062 -0.66649 D104 1.48786 0.00553 0.00000 0.00925 0.00925 1.49711 D105 0.52505 -0.00042 0.00000 -0.00027 -0.00026 0.52479 D106 2.54163 -0.00112 0.00000 -0.00149 -0.00150 2.54013 D107 -1.58783 0.00507 0.00000 0.00838 0.00837 -1.57945 D108 1.53174 0.00444 0.00000 0.00860 0.00862 1.54036 D109 -2.69727 0.00406 0.00000 0.00712 0.00712 -2.69016 D110 -0.62066 0.00160 0.00000 0.00263 0.00261 -0.61804 D111 -2.90551 -0.00301 0.00000 -0.00456 -0.00456 -2.91006 D112 -0.78392 -0.00343 0.00000 -0.00530 -0.00529 -0.78921 D113 1.24175 -0.00388 0.00000 -0.00596 -0.00596 1.23579 D114 1.27938 0.00185 0.00000 0.00314 0.00313 1.28251 D115 -2.88222 0.00142 0.00000 0.00240 0.00239 -2.87983 D116 -0.85655 0.00097 0.00000 0.00173 0.00173 -0.85483 D117 -0.74439 0.00393 0.00000 0.00636 0.00636 -0.73803 D118 1.37719 0.00350 0.00000 0.00563 0.00563 1.38282 D119 -2.88032 0.00305 0.00000 0.00496 0.00496 -2.87536 D120 1.30331 0.00088 0.00000 0.00221 0.00221 1.30552 D121 -2.88405 0.00217 0.00000 0.00333 0.00333 -2.88072 D122 -0.75309 -0.00080 0.00000 -0.00118 -0.00119 -0.75428 D123 -0.83879 0.00063 0.00000 0.00198 0.00199 -0.83680 D124 1.25704 0.00192 0.00000 0.00310 0.00310 1.26015 D125 -2.89519 -0.00106 0.00000 -0.00141 -0.00141 -2.89660 D126 -2.86007 0.00195 0.00000 0.00391 0.00391 -2.85617 D127 -0.76424 0.00323 0.00000 0.00502 0.00503 -0.75922 D128 1.36671 0.00026 0.00000 0.00052 0.00051 1.36722 D129 -2.87454 -0.00086 0.00000 -0.00196 -0.00196 -2.87650 D130 1.27506 -0.00059 0.00000 -0.00082 -0.00081 1.27425 D131 -0.79333 -0.00150 0.00000 -0.00257 -0.00259 -0.79592 D132 -3.08603 0.00039 0.00000 0.00006 0.00007 -3.08597 D133 -0.97752 0.00034 0.00000 -0.00017 -0.00017 -0.97768 D134 1.09158 0.00063 0.00000 0.00006 0.00007 1.09165 D135 -0.99140 -0.00352 0.00000 -0.00500 -0.00500 -0.99640 D136 1.11712 -0.00357 0.00000 -0.00523 -0.00523 1.11189 D137 -3.09697 -0.00328 0.00000 -0.00500 -0.00500 -3.10197 D138 1.05955 0.00175 0.00000 0.00289 0.00289 1.06243 D139 -3.11512 0.00170 0.00000 0.00266 0.00266 -3.11247 D140 -1.04602 0.00199 0.00000 0.00289 0.00289 -1.04314 D141 -3.00714 -0.00140 0.00000 -0.00208 -0.00208 -3.00922 D142 0.12844 -0.00135 0.00000 -0.00199 -0.00199 0.12645 D143 1.15208 -0.00099 0.00000 -0.00157 -0.00157 1.15052 D144 -1.99552 -0.00094 0.00000 -0.00148 -0.00148 -1.99700 D145 -0.89193 0.00175 0.00000 0.00245 0.00245 -0.88948 D146 2.24365 0.00180 0.00000 0.00254 0.00254 2.24619 D147 3.13949 0.00033 0.00000 0.00059 0.00059 3.14007 D148 0.00353 0.00031 0.00000 0.00054 0.00054 0.00407 Item Value Threshold Converged? Maximum Force 0.124838 0.000450 NO RMS Force 0.023173 0.000300 NO Maximum Displacement 0.986620 0.001800 NO RMS Displacement 0.139988 0.001200 NO Predicted change in Energy=-1.132376D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133368 -3.433997 -0.502365 2 6 0 1.427921 -1.934747 -0.545730 3 6 0 0.611160 -0.887834 -0.158879 4 6 0 1.245603 0.352523 -0.111280 5 7 0 2.537674 0.312886 -0.013328 6 6 0 3.222317 -0.607512 -0.587031 7 7 0 2.614928 -1.670421 -0.982040 8 7 0 4.620315 -0.504861 -0.704347 9 16 0 5.412655 0.611247 0.426718 10 8 0 6.832718 -0.106032 1.000264 11 8 0 4.419148 1.008064 1.738161 12 6 0 5.810108 2.108438 -0.466714 13 1 0 6.109852 2.887589 0.259858 14 1 0 6.642675 1.910995 -1.168809 15 1 0 4.922895 2.451330 -1.033453 16 6 0 5.313453 -1.779887 -0.696978 17 1 0 5.122042 -2.333224 0.245149 18 1 0 5.010084 -2.393833 -1.568197 19 1 0 6.402086 -1.592296 -0.769953 20 6 0 0.673623 1.629209 -0.166654 21 6 0 1.423886 2.751949 0.092008 22 6 0 0.912377 4.011059 0.041624 23 6 0 -0.386841 4.209753 -0.300563 24 6 0 -1.148102 3.130938 -0.616253 25 6 0 -0.619511 1.878817 -0.558194 26 1 0 -1.284713 1.083594 -0.912474 27 1 0 -2.186382 3.281072 -0.945448 28 9 0 -0.893408 5.437840 -0.357698 29 1 0 1.548868 4.877237 0.273552 30 1 0 2.481101 2.685324 0.376073 31 6 0 -0.709102 -0.999869 0.251380 32 6 0 -1.619657 -1.985648 0.142592 33 6 0 -3.027724 -1.890688 0.699129 34 1 0 -3.395090 -2.919360 0.913419 35 8 0 -3.055022 -1.222789 1.946166 36 1 0 -3.148411 -0.292873 1.768393 37 6 0 -3.961885 -1.200083 -0.316437 38 6 0 -5.315534 -0.768733 0.266391 39 8 0 -5.105556 0.380001 1.068470 40 1 0 -5.879760 0.501310 1.608053 41 6 0 -6.340112 -0.429790 -0.832064 42 6 0 -7.651098 0.069799 -0.260163 43 8 0 -8.600195 0.210809 -1.206009 44 1 0 -9.371896 0.529985 -0.705309 45 8 0 -7.877857 0.322559 0.901583 46 1 0 -5.929826 0.352299 -1.503999 47 1 0 -6.546715 -1.332214 -1.444909 48 1 0 -5.726314 -1.574570 0.914495 49 1 0 -3.468919 -0.298228 -0.736926 50 1 0 -4.123740 -1.896942 -1.165859 51 1 0 -1.430524 -2.906162 -0.413534 52 1 0 -1.112696 -0.147293 0.810183 53 1 0 0.225831 -3.647592 -1.101319 54 6 0 2.213878 -4.314696 -1.165376 55 1 0 3.199963 -4.206873 -0.669982 56 1 0 1.933537 -5.387328 -1.108725 57 1 0 2.338100 -4.069971 -2.240253 58 6 0 0.961670 -3.896200 0.956893 59 1 0 0.190808 -3.322797 1.506822 60 1 0 0.668062 -4.964618 1.005910 61 1 0 1.912201 -3.776006 1.515937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1854955 0.0561055 0.0455545 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3660.3602320718 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 3.18D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002091 -0.002222 0.000539 Ang= -0.36 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.60002782 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.002480408 -0.012174281 -0.014483877 2 6 0.002288113 -0.011098664 -0.032116596 3 6 -0.000779468 -0.002569823 -0.002499504 4 6 -0.009779768 0.010117217 -0.033800559 5 7 -0.030225916 0.006351649 0.080271021 6 6 0.014592940 0.015322079 0.010429890 7 7 -0.073104131 -0.006130021 -0.046282045 8 7 -0.010354515 0.007203232 0.016129847 9 16 0.041245463 0.159884387 -0.031340398 10 8 0.071586374 -0.089993445 0.034564403 11 8 -0.103240586 -0.060695328 -0.004886712 12 6 -0.006937273 -0.017706090 0.012904481 13 1 0.000104208 -0.002725457 -0.012071913 14 1 0.008537706 0.003340229 -0.002425013 15 1 -0.003104703 0.008070217 -0.004091557 16 6 -0.027985257 0.006115336 -0.018531599 17 1 -0.004920228 -0.008191614 0.001905883 18 1 0.006700850 0.007777764 0.008482236 19 1 0.010177354 -0.002940958 -0.004617686 20 6 0.022874691 -0.003938488 0.022007612 21 6 -0.034076714 0.032614237 0.015336691 22 6 -0.014129734 0.017569383 0.040393598 23 6 0.005901800 -0.002625151 0.008814080 24 6 0.036542318 -0.031092910 0.000984924 25 6 0.018774539 -0.027170330 -0.034662249 26 1 -0.005051964 0.007227693 0.002917071 27 1 -0.006325778 0.005697212 0.000175054 28 9 0.007098113 -0.002812018 0.011351878 29 1 0.002802385 -0.003278011 -0.007291539 30 1 0.006720301 -0.003194882 -0.009602607 31 6 0.070700820 -0.003742760 -0.017105818 32 6 -0.005703621 -0.010038615 -0.011628036 33 6 -0.000110636 0.005602916 0.000269364 34 1 -0.001708386 -0.002785218 0.008904401 35 8 -0.004177381 0.010122039 -0.016307833 36 1 0.010381944 -0.003897327 0.017363531 37 6 -0.000089469 -0.011433309 -0.003704559 38 6 0.007932308 0.002110676 -0.006627640 39 8 -0.026096507 0.001448787 0.011182286 40 1 0.020703513 0.001591875 -0.001553343 41 6 -0.006152705 -0.003110222 -0.006516209 42 6 -0.009738469 -0.006863420 -0.002291339 43 8 -0.000495719 0.000113034 -0.000248446 44 1 0.004609153 -0.004572249 0.000762087 45 8 0.004402771 0.010460469 0.000924943 46 1 0.003681451 0.002440113 -0.006628766 47 1 0.002035576 0.001177294 0.008493203 48 1 -0.005203591 -0.005918676 0.002907410 49 1 0.003208538 0.002489509 -0.006516789 50 1 0.002182537 0.004364540 0.006049073 51 1 -0.000048774 0.001217562 0.004416247 52 1 -0.006903705 0.003111079 -0.001500311 53 1 0.003356546 0.008814043 0.002183605 54 6 -0.011308136 -0.002601358 0.000865424 55 1 0.005727310 -0.007846627 -0.001263867 56 1 0.003465862 0.000559689 0.008853134 57 1 0.003045826 0.009000009 -0.000736163 58 6 0.011665031 0.009579193 -0.001743294 59 1 -0.007961280 -0.002295290 -0.002698580 60 1 -0.002684285 -0.000640577 0.008383205 61 1 0.002871954 -0.007410342 -0.002451736 ------------------------------------------------------------------- Cartesian Forces: Max 0.159884387 RMS 0.023250439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119596676 RMS 0.015064625 Search for a local minimum. Step number 2 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-01 DEPred=-1.13D-01 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0170D+00 Trust test= 8.90D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22732305 RMS(Int)= 0.01925313 Iteration 2 RMS(Cart)= 0.04952051 RMS(Int)= 0.00167350 Iteration 3 RMS(Cart)= 0.00216724 RMS(Int)= 0.00092742 Iteration 4 RMS(Cart)= 0.00000939 RMS(Int)= 0.00092741 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00092741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88850 0.00327 0.01445 0.00000 0.01445 2.90295 R2 2.09410 -0.00615 -0.01386 0.00000 -0.01386 2.08024 R3 2.91699 -0.00400 -0.01037 0.00000 -0.01037 2.90662 R4 2.91076 0.00046 0.00036 0.00000 0.00036 2.91112 R5 2.61355 0.04834 0.09116 0.00000 0.09073 2.70429 R6 2.44149 0.05703 0.09405 0.00000 0.09427 2.53577 R7 2.63430 0.04952 0.11203 0.00000 0.11147 2.74577 R8 2.62118 0.06655 0.13367 0.00000 0.13367 2.75484 R9 2.44981 0.05349 0.09415 0.00000 0.09428 2.54409 R10 2.64572 0.06535 0.14411 0.00000 0.14411 2.78983 R11 2.42372 0.04608 0.07749 0.00000 0.07784 2.50156 R12 2.43087 0.05803 0.09161 0.00000 0.09199 2.52286 R13 2.65821 0.01880 0.08370 0.00000 0.08370 2.74191 R14 3.35543 -0.00522 0.03737 0.00000 0.03737 3.39280 R15 2.74251 0.01996 0.03546 0.00000 0.03546 2.77797 R16 3.19583 -0.11885 -0.22153 0.00000 -0.22153 2.97430 R17 3.19827 -0.11960 -0.21497 0.00000 -0.21497 2.98330 R18 3.37927 -0.00100 -0.00490 0.00000 -0.00490 3.37437 R19 2.09140 -0.01052 -0.02488 0.00000 -0.02488 2.06652 R20 2.09162 -0.00908 -0.02104 0.00000 -0.02104 2.07058 R21 2.09232 -0.00894 -0.02061 0.00000 -0.02061 2.07172 R22 2.09617 -0.00902 -0.02095 0.00000 -0.02095 2.07522 R23 2.09409 -0.01215 -0.02827 0.00000 -0.02827 2.06582 R24 2.09209 -0.01152 -0.02454 0.00000 -0.02454 2.06755 R25 2.59818 0.03755 0.07989 0.00000 0.07990 2.67808 R26 2.59643 0.03903 0.08450 0.00000 0.08453 2.68096 R27 2.56998 0.03183 0.06525 0.00000 0.06525 2.63523 R28 2.07254 -0.00822 -0.02287 0.00000 -0.02287 2.04966 R29 2.56651 0.03727 0.07317 0.00000 0.07315 2.63966 R30 2.07799 -0.00847 -0.01837 0.00000 -0.01837 2.05963 R31 2.56545 0.03608 0.07051 0.00000 0.07049 2.63594 R32 2.51275 0.01367 0.02529 0.00000 0.02529 2.53804 R33 2.57071 0.03330 0.06696 0.00000 0.06697 2.63768 R34 2.07778 -0.00851 -0.01853 0.00000 -0.01853 2.05925 R35 2.07043 -0.00750 -0.01724 0.00000 -0.01724 2.05318 R36 2.54426 0.00211 0.00890 0.00000 0.00890 2.55316 R37 2.07185 -0.00472 -0.01131 0.00000 -0.01131 2.06054 R38 2.86678 0.00450 0.01287 0.00000 0.01287 2.87966 R39 2.06352 -0.00387 -0.00896 0.00000 -0.00896 2.05456 R40 2.10350 -0.00927 -0.02136 0.00000 -0.02136 2.08213 R41 2.67377 0.00811 0.01909 0.00000 0.01909 2.69286 R42 2.91592 0.00393 0.01132 0.00000 0.01132 2.92724 R43 1.79779 0.01944 0.03471 0.00000 0.03471 1.83251 R44 2.90190 -0.00423 -0.00993 0.00000 -0.00993 2.89196 R45 2.09851 -0.00762 -0.01794 0.00000 -0.01794 2.08057 R46 2.09864 -0.00755 -0.01789 0.00000 -0.01789 2.08075 R47 2.67716 0.00817 0.01577 0.00000 0.01577 2.69293 R48 2.90996 -0.00095 -0.00154 0.00000 -0.00154 2.90842 R49 2.10274 -0.00706 -0.01620 0.00000 -0.01620 2.08654 R50 1.79798 0.02065 0.03669 0.00000 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D122 -0.75428 -0.00071 -0.00237 0.00000 -0.00239 -0.75667 D123 -0.83680 0.00090 0.00397 0.00000 0.00398 -0.83282 D124 1.26015 0.00178 0.00621 0.00000 0.00623 1.26638 D125 -2.89660 -0.00061 -0.00282 0.00000 -0.00282 -2.89942 D126 -2.85617 0.00169 0.00781 0.00000 0.00781 -2.84836 D127 -0.75922 0.00256 0.01005 0.00000 0.01006 -0.74916 D128 1.36722 0.00018 0.00103 0.00000 0.00101 1.36823 D129 -2.87650 -0.00100 -0.00391 0.00000 -0.00389 -2.88039 D130 1.27425 -0.00070 -0.00161 0.00000 -0.00152 1.27273 D131 -0.79592 -0.00148 -0.00518 0.00000 -0.00528 -0.80121 D132 -3.08597 0.00043 0.00013 0.00000 0.00014 -3.08582 D133 -0.97768 0.00029 -0.00033 0.00000 -0.00032 -0.97800 D134 1.09165 0.00055 0.00013 0.00000 0.00015 1.09180 D135 -0.99640 -0.00295 -0.01000 0.00000 -0.00999 -1.00639 D136 1.11189 -0.00309 -0.01046 0.00000 -0.01046 1.10143 D137 -3.10197 -0.00283 -0.01000 0.00000 -0.00999 -3.11195 D138 1.06243 0.00145 0.00578 0.00000 0.00576 1.06819 D139 -3.11247 0.00131 0.00532 0.00000 0.00529 -3.10718 D140 -1.04314 0.00157 0.00578 0.00000 0.00576 -1.03738 D141 -3.00922 -0.00115 -0.00416 0.00000 -0.00416 -3.01338 D142 0.12645 -0.00111 -0.00399 0.00000 -0.00399 0.12246 D143 1.15052 -0.00086 -0.00313 0.00000 -0.00313 1.14739 D144 -1.99700 -0.00082 -0.00296 0.00000 -0.00296 -1.99996 D145 -0.88948 0.00146 0.00491 0.00000 0.00490 -0.88458 D146 2.24619 0.00149 0.00508 0.00000 0.00507 2.25126 D147 3.14007 0.00030 0.00117 0.00000 0.00117 3.14125 D148 0.00407 0.00029 0.00107 0.00000 0.00107 0.00514 Item Value Threshold Converged? Maximum Force 0.119597 0.000450 NO RMS Force 0.015065 0.000300 NO Maximum Displacement 1.951679 0.001800 NO RMS Displacement 0.265736 0.001200 NO Predicted change in Energy=-3.793885D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103432 -3.355043 -0.458007 2 6 0 1.437330 -1.855734 -0.478441 3 6 0 0.562839 -0.799507 -0.069120 4 6 0 1.209817 0.499489 0.003200 5 7 0 2.551512 0.506949 0.113928 6 6 0 3.269781 -0.453542 -0.446347 7 7 0 2.681594 -1.567036 -0.889628 8 7 0 4.706597 -0.454811 -0.648417 9 16 0 5.922336 0.435793 0.327406 10 8 0 7.193543 -0.485231 0.441479 11 8 0 5.537058 0.949436 1.769632 12 6 0 6.299396 1.859872 -0.681716 13 1 0 6.926380 2.525013 -0.081433 14 1 0 6.834458 1.534591 -1.580866 15 1 0 5.365990 2.362721 -0.960611 16 6 0 5.272747 -1.809122 -0.727923 17 1 0 5.140532 -2.368629 0.207717 18 1 0 4.797377 -2.344541 -1.553997 19 1 0 6.346126 -1.740823 -0.928546 20 6 0 0.542020 1.814559 -0.061229 21 6 0 1.251474 3.001790 0.247896 22 6 0 0.663056 4.264725 0.189560 23 6 0 -0.668886 4.393805 -0.211001 24 6 0 -1.394195 3.259534 -0.575763 25 6 0 -0.791227 2.002500 -0.508270 26 1 0 -1.384914 1.174262 -0.885144 27 1 0 -2.417452 3.366403 -0.934912 28 9 0 -1.240552 5.607544 -0.273307 29 1 0 1.235067 5.154600 0.451901 30 1 0 2.286192 2.955805 0.569887 31 6 0 -0.828732 -0.961423 0.333987 32 6 0 -1.718838 -1.966741 0.184136 33 6 0 -3.143884 -1.918050 0.721714 34 1 0 -3.481551 -2.951603 0.899904 35 8 0 -3.226008 -1.284432 1.995453 36 1 0 -3.359631 -0.333369 1.861353 37 6 0 -4.080861 -1.241813 -0.309917 38 6 0 -5.460629 -0.859947 0.230846 39 8 0 -5.294632 0.296229 1.047199 40 1 0 -6.104536 0.395350 1.573325 41 6 0 -6.461739 -0.550086 -0.896316 42 6 0 -7.802946 -0.097851 -0.360309 43 8 0 -8.730362 0.021562 -1.339212 44 1 0 -9.545168 0.314444 -0.884540 45 8 0 -8.065234 0.136633 0.805676 46 1 0 -6.061247 0.241644 -1.546185 47 1 0 -6.625775 -1.441700 -1.519939 48 1 0 -5.863980 -1.680125 0.850334 49 1 0 -3.612220 -0.325390 -0.700714 50 1 0 -4.195138 -1.925371 -1.165531 51 1 0 -1.493836 -2.862183 -0.389982 52 1 0 -1.248185 -0.133528 0.906347 53 1 0 0.206081 -3.541802 -1.067657 54 6 0 2.181552 -4.236128 -1.111571 55 1 0 3.148689 -4.153037 -0.601119 56 1 0 1.872550 -5.290366 -1.070176 57 1 0 2.333314 -3.980013 -2.168269 58 6 0 0.879384 -3.825686 0.991625 59 1 0 0.114104 -3.244185 1.519512 60 1 0 0.565178 -4.877863 1.017509 61 1 0 1.810981 -3.733770 1.567889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1810427 0.0516152 0.0422432 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3571.9656077462 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.35D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003981 -0.003191 -0.001875 Ang= -0.62 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.67604218 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.003840104 -0.008779093 -0.002670150 2 6 -0.004220000 -0.003847792 0.010997900 3 6 -0.006225040 0.001146799 0.007945278 4 6 -0.006013086 0.004100019 -0.028242165 5 7 -0.024136811 -0.010120211 0.038620739 6 6 0.019783054 0.001588366 -0.009885754 7 7 -0.006178591 0.011365116 -0.019992031 8 7 0.004339530 0.015807913 0.005493533 9 16 -0.001806424 0.123058963 -0.009911727 10 8 0.056600032 -0.045402847 0.040065946 11 8 -0.036270326 -0.077089698 -0.018974948 12 6 -0.000563333 -0.012068366 0.005331752 13 1 0.000659892 0.000586341 -0.003233059 14 1 0.002418574 0.001444371 -0.001090950 15 1 -0.000643649 0.002471506 -0.001409028 16 6 -0.015856995 -0.012871770 -0.020082248 17 1 0.000405082 -0.003345558 -0.000377200 18 1 0.003205359 0.003412081 0.002065159 19 1 0.006495525 -0.003457390 -0.002366460 20 6 0.010852907 0.000078685 0.012130840 21 6 0.001435786 0.004579331 0.001051066 22 6 0.001368685 -0.001182330 0.002342644 23 6 -0.007025338 0.002716645 -0.009925834 24 6 0.000564103 -0.001101551 0.003622418 25 6 -0.001436302 -0.002972103 -0.002852258 26 1 -0.002215908 0.004347961 -0.001131439 27 1 -0.002170639 0.002295478 0.000033657 28 9 -0.000314096 0.000471388 -0.000672131 29 1 0.000895697 -0.001256456 -0.002704835 30 1 -0.000591548 -0.000013125 -0.005251516 31 6 0.018093804 -0.001360058 -0.005294567 32 6 -0.006854413 -0.005633136 -0.001080732 33 6 0.001760152 0.005887212 0.008979431 34 1 -0.000383873 -0.001289639 0.002723819 35 8 -0.004641969 0.002020285 -0.002133971 36 1 0.005056328 -0.002850376 -0.000974135 37 6 -0.000808358 -0.005180577 -0.004062862 38 6 0.006458074 0.003421964 -0.001565946 39 8 -0.006091459 0.002815225 0.005535795 40 1 0.001829708 -0.002631475 -0.000783506 41 6 -0.002173331 0.001303743 -0.004219385 42 6 0.001152667 -0.000757797 0.000131531 43 8 0.000680612 0.004532971 0.000132919 44 1 -0.000650435 -0.002029181 0.000078324 45 8 -0.001825506 -0.001563035 -0.000640343 46 1 0.001098434 -0.000224770 -0.001587910 47 1 0.000298114 -0.000965062 0.003003459 48 1 -0.002429258 -0.002240369 0.000388639 49 1 0.000468438 0.001366684 -0.001604077 50 1 0.000236596 0.000485030 0.002084980 51 1 -0.000711584 0.000139739 0.001442761 52 1 -0.005175713 0.003799435 0.002601610 53 1 0.004687148 0.004324944 0.002757407 54 6 -0.005111463 -0.001075218 0.000639427 55 1 0.001545811 -0.001819455 0.000335291 56 1 0.001825451 0.000219682 0.002054475 57 1 0.000668486 0.002469354 0.000794589 58 6 0.006389302 0.005147909 0.001408895 59 1 -0.002630967 -0.001146984 -0.000624810 60 1 -0.002054712 -0.000874081 0.001673422 61 1 -0.000222121 -0.002255638 -0.001121732 ------------------------------------------------------------------- Cartesian Forces: Max 0.123058963 RMS 0.014277280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084120494 RMS 0.009496389 Search for a local minimum. Step number 3 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00236 0.00260 Eigenvalues --- 0.00429 0.00439 0.00509 0.00557 0.00586 Eigenvalues --- 0.00992 0.01138 0.01526 0.01561 0.01576 Eigenvalues --- 0.01786 0.01919 0.02369 0.02431 0.02597 Eigenvalues --- 0.02627 0.02689 0.02700 0.02728 0.02741 Eigenvalues --- 0.02759 0.02773 0.02780 0.02795 0.02829 Eigenvalues --- 0.02832 0.02869 0.02873 0.02886 0.02899 Eigenvalues --- 0.02900 0.03253 0.03563 0.03648 0.03829 Eigenvalues --- 0.04086 0.04222 0.04708 0.04740 0.04890 Eigenvalues --- 0.04946 0.05228 0.05239 0.05286 0.05300 Eigenvalues --- 0.05374 0.05496 0.05538 0.05956 0.06158 Eigenvalues --- 0.07358 0.07378 0.07424 0.07799 0.07935 Eigenvalues --- 0.08622 0.08780 0.09318 0.11878 0.12422 Eigenvalues --- 0.12761 0.15888 0.15971 0.15979 0.15995 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16384 0.16529 0.17691 Eigenvalues --- 0.17795 0.18302 0.18616 0.19602 0.20492 Eigenvalues --- 0.21422 0.21951 0.21969 0.21993 0.22002 Eigenvalues --- 0.22005 0.22900 0.23056 0.23868 0.24489 Eigenvalues --- 0.24564 0.24929 0.24970 0.24987 0.24992 Eigenvalues --- 0.24996 0.24997 0.25000 0.25000 0.25911 Eigenvalues --- 0.26926 0.27542 0.27979 0.28493 0.28501 Eigenvalues --- 0.28530 0.28678 0.29185 0.29989 0.30532 Eigenvalues --- 0.30773 0.31003 0.31695 0.31872 0.32014 Eigenvalues --- 0.32031 0.32049 0.32054 0.32060 0.32074 Eigenvalues --- 0.32097 0.32105 0.32122 0.32144 0.32187 Eigenvalues --- 0.32215 0.32283 0.32331 0.32359 0.32395 Eigenvalues --- 0.32433 0.33193 0.33203 0.33397 0.33671 Eigenvalues --- 0.33759 0.34318 0.39158 0.43600 0.44046 Eigenvalues --- 0.48326 0.49883 0.49994 0.50544 0.51284 Eigenvalues --- 0.52484 0.53065 0.54118 0.54994 0.56246 Eigenvalues --- 0.56294 0.56495 0.57312 0.57656 0.59460 Eigenvalues --- 0.59565 0.61191 0.70044 0.72369 0.75077 Eigenvalues --- 0.78748 1.01576 RFO step: Lambda=-9.16571468D-02 EMin= 2.30000900D-03 Quartic linear search produced a step of 0.07625. Iteration 1 RMS(Cart)= 0.19320101 RMS(Int)= 0.01408914 Iteration 2 RMS(Cart)= 0.02556951 RMS(Int)= 0.00084684 Iteration 3 RMS(Cart)= 0.00034470 RMS(Int)= 0.00082859 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00082859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90295 -0.00507 0.00110 -0.01137 -0.01027 2.89268 R2 2.08024 -0.00207 -0.00106 -0.00675 -0.00781 2.07243 R3 2.90662 -0.00064 -0.00079 -0.00297 -0.00377 2.90285 R4 2.91112 0.00089 0.00003 0.00245 0.00248 2.91360 R5 2.70429 -0.00067 0.00692 0.01130 0.01801 2.72230 R6 2.53577 -0.00526 0.00719 0.00767 0.01479 2.55056 R7 2.74577 -0.01495 0.00850 -0.01032 -0.00205 2.74372 R8 2.75484 0.00432 0.01019 0.02516 0.03535 2.79019 R9 2.54409 -0.00977 0.00719 0.00084 0.00773 2.55182 R10 2.78983 -0.00394 0.01099 0.01320 0.02419 2.81403 R11 2.50156 -0.01105 0.00594 -0.00158 0.00471 2.50626 R12 2.52286 0.00464 0.00701 0.01925 0.02676 2.54962 R13 2.74191 -0.02075 0.00638 -0.02493 -0.01855 2.72336 R14 3.39280 -0.00520 0.00285 -0.00837 -0.00552 3.38728 R15 2.77797 0.01819 0.00270 0.04263 0.04533 2.82329 R16 2.97430 -0.08134 -0.01689 -0.23431 -0.25120 2.72310 R17 2.98330 -0.08412 -0.01639 -0.24026 -0.25665 2.72665 R18 3.37437 0.00269 -0.00037 0.00697 0.00660 3.38097 R19 2.06652 -0.00192 -0.00190 -0.00774 -0.00964 2.05688 R20 2.07058 -0.00257 -0.00160 -0.00887 -0.01048 2.06011 R21 2.07172 -0.00237 -0.00157 -0.00831 -0.00988 2.06184 R22 2.07522 -0.00218 -0.00160 -0.00791 -0.00951 2.06571 R23 2.06582 -0.00396 -0.00216 -0.01322 -0.01537 2.05044 R24 2.06755 -0.00746 -0.00187 -0.02131 -0.02318 2.04437 R25 2.67808 -0.00721 0.00609 -0.00089 0.00521 2.68330 R26 2.68096 -0.00865 0.00645 -0.00240 0.00406 2.68502 R27 2.63523 -0.00556 0.00498 0.00033 0.00531 2.64054 R28 2.04966 -0.00018 -0.00174 -0.00331 -0.00505 2.04461 R29 2.63966 -0.00412 0.00558 0.00396 0.00952 2.64918 R30 2.05963 -0.00311 -0.00140 -0.00970 -0.01110 2.04852 R31 2.63594 -0.00345 0.00538 0.00464 0.01001 2.64595 R32 2.53804 -0.00083 0.00193 0.00230 0.00423 2.54227 R33 2.63768 -0.00442 0.00511 0.00239 0.00750 2.64518 R34 2.05925 -0.00315 -0.00141 -0.00982 -0.01123 2.04801 R35 2.05318 -0.00174 -0.00131 -0.00625 -0.00757 2.04562 R36 2.55316 -0.00699 0.00068 -0.00961 -0.00893 2.54424 R37 2.06054 -0.00069 -0.00086 -0.00304 -0.00390 2.05664 R38 2.87966 -0.00086 0.00098 -0.00060 0.00038 2.88004 R39 2.05456 -0.00076 -0.00068 -0.00288 -0.00357 2.05099 R40 2.08213 -0.00283 -0.00163 -0.00963 -0.01126 2.07088 R41 2.69286 -0.00168 0.00146 -0.00070 0.00075 2.69362 R42 2.92724 -0.00025 0.00086 0.00068 0.00154 2.92878 R43 1.83251 0.00093 0.00265 0.00615 0.00880 1.84130 R44 2.89196 -0.00167 -0.00076 -0.00566 -0.00642 2.88554 R45 2.08057 -0.00189 -0.00137 -0.00685 -0.00822 2.07235 R46 2.08075 -0.00169 -0.00136 -0.00634 -0.00771 2.07304 R47 2.69293 0.00278 0.00120 0.00740 0.00860 2.70153 R48 2.90842 -0.00109 -0.00012 -0.00310 -0.00322 2.90520 R49 2.08654 -0.00223 -0.00124 -0.00750 -0.00874 2.07780 R50 1.83467 0.00141 0.00280 0.00712 0.00992 1.84459 R51 2.86008 -0.00068 -0.00022 -0.00208 -0.00230 2.85778 R52 2.07832 -0.00164 -0.00143 -0.00632 -0.00775 2.07057 R53 2.07938 -0.00196 -0.00142 -0.00710 -0.00853 2.07085 R54 2.55820 -0.00234 0.00092 -0.00197 -0.00104 2.55715 R55 2.30151 -0.00241 0.00109 -0.00014 0.00095 2.30246 R56 1.84809 -0.00081 0.00061 -0.00024 0.00038 1.84846 R57 2.07252 -0.00226 -0.00174 -0.00834 -0.01008 2.06244 R58 2.07751 -0.00187 -0.00155 -0.00709 -0.00864 2.06887 R59 2.07460 -0.00215 -0.00166 -0.00796 -0.00963 2.06498 R60 2.07221 -0.00281 -0.00150 -0.00928 -0.01078 2.06143 R61 2.07567 -0.00182 -0.00154 -0.00695 -0.00849 2.06718 R62 2.07732 -0.00195 -0.00144 -0.00710 -0.00854 2.06878 A1 1.91283 -0.00041 0.00031 -0.00449 -0.00416 1.90867 A2 1.98349 -0.00284 -0.00096 -0.01219 -0.01312 1.97038 A3 1.92017 0.00070 -0.00003 0.00072 0.00071 1.92088 A4 1.81200 0.00269 0.00061 0.01776 0.01841 1.83041 A5 1.92918 -0.00201 -0.00099 -0.01073 -0.01185 1.91733 A6 1.90369 0.00187 0.00105 0.00927 0.01031 1.91400 A7 2.19412 -0.00273 -0.00353 -0.01681 -0.02013 2.17399 A8 1.99940 0.00038 0.00236 0.00113 0.00364 2.00304 A9 2.08919 0.00235 0.00116 0.01555 0.01632 2.10551 A10 1.98448 0.00096 -0.00103 0.00517 0.00342 1.98791 A11 2.19006 0.00733 -0.00031 0.01908 0.01902 2.20909 A12 2.10665 -0.00826 0.00138 -0.02391 -0.02208 2.08457 A13 2.04070 0.01137 0.00202 0.04029 0.04189 2.08259 A14 2.20530 -0.00266 -0.00301 -0.01441 -0.01720 2.18810 A15 2.03695 -0.00871 0.00097 -0.02599 -0.02486 2.01209 A16 2.09661 -0.01514 -0.00162 -0.04542 -0.04837 2.04824 A17 2.10208 0.02136 0.00249 0.07301 0.07518 2.17726 A18 2.21041 -0.04436 0.00748 -0.12221 -0.11505 2.09536 A19 1.97068 0.02302 -0.00978 0.04937 0.03925 2.00993 A20 2.07856 -0.01516 -0.00113 -0.03864 -0.04057 2.03800 A21 2.20734 -0.04696 0.01412 -0.14645 -0.13607 2.07127 A22 1.97111 -0.00083 -0.00170 0.01711 0.02033 1.99145 A23 1.79836 0.04883 -0.00877 0.15965 0.15304 1.95141 A24 1.87132 0.00819 -0.00226 0.03362 0.03021 1.90153 A25 2.08595 -0.01227 0.00964 -0.04551 -0.03784 2.04811 A26 1.80435 -0.00911 -0.00600 -0.06034 -0.06835 1.73600 A27 1.89789 0.01474 -0.00067 0.08575 0.08536 1.98324 A28 1.91463 -0.00728 -0.00007 -0.02106 -0.02094 1.89369 A29 1.88424 0.00404 -0.00104 -0.00086 -0.00432 1.87991 A30 1.87123 -0.00359 -0.00206 -0.01754 -0.01970 1.85153 A31 1.90722 -0.00121 -0.00038 -0.00510 -0.00552 1.90170 A32 1.90687 -0.00129 -0.00058 -0.00588 -0.00651 1.90036 A33 1.92948 0.00222 0.00104 0.01020 0.01114 1.94062 A34 1.92710 0.00201 0.00112 0.00891 0.00991 1.93701 A35 1.92109 0.00165 0.00080 0.00840 0.00919 1.93028 A36 1.95728 0.00100 0.00138 0.00582 0.00707 1.96435 A37 1.90141 -0.00386 -0.00222 -0.02076 -0.02298 1.87843 A38 1.90735 0.00212 0.00079 0.01197 0.01269 1.92004 A39 1.91977 -0.00112 -0.00018 -0.00892 -0.00917 1.91060 A40 1.88195 0.00109 -0.00032 0.00816 0.00766 1.88961 A41 1.89507 0.00087 0.00059 0.00430 0.00495 1.90003 A42 2.10630 -0.00723 -0.00035 -0.02177 -0.02214 2.08416 A43 2.16138 -0.00293 -0.00042 -0.00931 -0.00975 2.15164 A44 2.01331 0.01017 0.00079 0.03124 0.03205 2.04536 A45 2.13926 -0.00427 -0.00050 -0.01434 -0.01483 2.12443 A46 2.10227 -0.00325 -0.00163 -0.01701 -0.01865 2.08363 A47 2.04132 0.00753 0.00212 0.03139 0.03351 2.07483 A48 2.09213 -0.00381 -0.00058 -0.01204 -0.01264 2.07949 A49 2.10356 0.00207 0.00037 0.00679 0.00717 2.11073 A50 2.08750 0.00174 0.00021 0.00525 0.00547 2.09297 A51 2.08939 0.00636 0.00148 0.02270 0.02414 2.11353 A52 2.09749 -0.00329 -0.00068 -0.01158 -0.01225 2.08524 A53 2.09602 -0.00305 -0.00079 -0.01101 -0.01179 2.08423 A54 2.08869 -0.00284 -0.00075 -0.00892 -0.00969 2.07900 A55 2.08830 0.00154 0.00036 0.00494 0.00530 2.09360 A56 2.10587 0.00131 0.00040 0.00406 0.00447 2.11034 A57 2.14184 -0.00556 -0.00042 -0.01818 -0.01859 2.12325 A58 2.11979 -0.00159 -0.00089 -0.00994 -0.01083 2.10896 A59 2.01939 0.00716 0.00129 0.02824 0.02952 2.04891 A60 2.31973 -0.00253 0.00020 -0.00795 -0.00775 2.31198 A61 2.01310 -0.00533 -0.00087 -0.02360 -0.02447 1.98863 A62 1.94953 0.00786 0.00067 0.03156 0.03223 1.98176 A63 2.15699 -0.00265 0.00009 -0.00841 -0.00833 2.14866 A64 2.13537 0.00005 -0.00056 -0.00150 -0.00207 2.13331 A65 1.98902 0.00263 0.00048 0.01026 0.01074 1.99975 A66 1.88985 -0.00099 -0.00044 -0.00848 -0.00895 1.88091 A67 1.96431 0.00242 0.00104 0.01469 0.01566 1.97997 A68 1.92268 -0.00070 -0.00031 -0.00071 -0.00120 1.92148 A69 1.82852 -0.00080 -0.00042 -0.00487 -0.00520 1.82332 A70 1.90905 -0.00114 -0.00070 -0.01026 -0.01099 1.89806 A71 1.94585 0.00105 0.00075 0.00811 0.00877 1.95461 A72 1.89697 -0.00093 0.00175 -0.00144 0.00031 1.89728 A73 2.00310 -0.00144 0.00079 -0.00357 -0.00280 2.00030 A74 1.92015 0.00036 -0.00013 -0.00047 -0.00062 1.91954 A75 1.88523 0.00036 -0.00012 0.00188 0.00175 1.88698 A76 1.87706 -0.00015 -0.00043 -0.00309 -0.00353 1.87353 A77 1.91337 0.00127 -0.00018 0.00633 0.00616 1.91953 A78 1.85990 -0.00034 0.00003 -0.00088 -0.00084 1.85906 A79 1.87533 -0.00246 -0.00097 -0.01174 -0.01270 1.86263 A80 1.95833 0.00026 0.00002 -0.00148 -0.00146 1.95687 A81 1.92011 0.00016 -0.00006 -0.00049 -0.00054 1.91957 A82 1.90919 0.00117 0.00064 0.00487 0.00547 1.91466 A83 1.90055 0.00220 0.00094 0.01548 0.01643 1.91698 A84 1.89951 -0.00123 -0.00052 -0.00591 -0.00647 1.89304 A85 1.87141 -0.00381 -0.00062 -0.01618 -0.01680 1.85461 A86 1.95758 -0.00136 -0.00015 -0.00411 -0.00426 1.95332 A87 1.91859 0.00057 -0.00002 0.00217 0.00214 1.92073 A88 1.92719 0.00210 0.00083 0.01135 0.01218 1.93937 A89 1.89322 0.00018 0.00006 -0.00073 -0.00067 1.89255 A90 1.88675 -0.00035 -0.00037 -0.00245 -0.00282 1.88393 A91 1.87834 -0.00119 -0.00038 -0.00662 -0.00702 1.87131 A92 1.95774 -0.00043 -0.00014 -0.00149 -0.00163 1.95611 A93 2.19867 -0.00038 -0.00055 -0.00198 -0.00254 2.19614 A94 2.12676 0.00081 0.00070 0.00347 0.00416 2.13092 A95 1.83487 0.00361 0.00231 0.01759 0.01990 1.85477 A96 1.95729 -0.00042 0.00015 -0.00189 -0.00176 1.95554 A97 1.91379 -0.00249 -0.00132 -0.01131 -0.01264 1.90115 A98 1.95223 -0.00004 0.00029 0.00019 0.00048 1.95271 A99 1.87862 0.00156 0.00058 0.00711 0.00767 1.88629 A100 1.88432 -0.00012 -0.00028 -0.00165 -0.00193 1.88239 A101 1.87424 0.00169 0.00063 0.00844 0.00908 1.88332 A102 1.97414 -0.00021 -0.00003 0.00023 0.00021 1.97434 A103 1.93525 -0.00226 -0.00033 -0.01025 -0.01061 1.92463 A104 1.92250 -0.00091 -0.00040 -0.00456 -0.00499 1.91752 A105 1.87234 0.00169 0.00034 0.00794 0.00829 1.88063 A106 1.86997 0.00126 0.00036 0.00697 0.00734 1.87731 A107 1.88617 0.00063 0.00010 0.00051 0.00054 1.88670 D1 1.00463 -0.00302 -0.00054 -0.02540 -0.02570 0.97893 D2 -2.17003 -0.00289 -0.00102 -0.02951 -0.03084 -2.20087 D3 3.02289 -0.00165 -0.00015 -0.01354 -0.01341 3.00949 D4 -0.15177 -0.00151 -0.00063 -0.01766 -0.01855 -0.17031 D5 -1.12003 -0.00071 0.00052 -0.00960 -0.00880 -1.12882 D6 1.98850 -0.00057 0.00003 -0.01372 -0.01394 1.97456 D7 1.06564 0.00023 0.00002 0.00094 0.00097 1.06661 D8 -3.13158 0.00025 -0.00005 0.00108 0.00105 -3.13053 D9 -1.05433 0.00070 0.00006 0.00431 0.00439 -1.04994 D10 -3.14066 -0.00004 0.00029 0.00043 0.00063 -3.14002 D11 -1.05470 -0.00002 0.00022 0.00057 0.00072 -1.05398 D12 1.02256 0.00044 0.00033 0.00380 0.00405 1.02661 D13 -1.08367 -0.00009 -0.00007 0.00158 0.00158 -1.08209 D14 1.00229 -0.00007 -0.00013 0.00172 0.00166 1.00395 D15 3.07955 0.00039 -0.00002 0.00495 0.00499 3.08454 D16 0.96255 0.00028 0.00008 -0.00032 -0.00023 0.96232 D17 3.06668 0.00070 0.00027 0.00269 0.00296 3.06963 D18 -1.12947 -0.00054 -0.00008 -0.00617 -0.00622 -1.13569 D19 -1.15234 0.00165 0.00036 0.01182 0.01213 -1.14022 D20 0.95178 0.00207 0.00055 0.01484 0.01531 0.96709 D21 3.03882 0.00082 0.00020 0.00597 0.00614 3.04496 D22 -3.13401 -0.00154 -0.00043 -0.00882 -0.00921 3.13996 D23 -1.02988 -0.00112 -0.00024 -0.00581 -0.00602 -1.03591 D24 1.05715 -0.00236 -0.00059 -0.01467 -0.01520 1.04196 D25 2.98216 0.00038 0.00142 0.01685 0.01927 3.00142 D26 -0.09174 0.00034 0.00070 0.01203 0.01362 -0.07812 D27 -0.12481 0.00027 0.00191 0.02145 0.02497 -0.09984 D28 3.08448 0.00024 0.00119 0.01663 0.01932 3.10380 D29 -2.65706 -0.01033 -0.00151 -0.06808 -0.06834 -2.72540 D30 0.45362 -0.01030 -0.00204 -0.07258 -0.07400 0.37962 D31 -0.36226 0.00197 0.00012 0.03110 0.03298 -0.32927 D32 2.75537 0.00207 -0.00091 0.02484 0.02489 2.78026 D33 2.71523 0.00265 0.00072 0.03745 0.03988 2.75511 D34 -0.45033 0.00275 -0.00030 0.03119 0.03178 -0.41854 D35 -0.27792 -0.00161 -0.00024 -0.01238 -0.01264 -0.29056 D36 2.81556 -0.00140 -0.00046 -0.01127 -0.01174 2.80382 D37 2.93577 -0.00203 -0.00090 -0.01871 -0.01960 2.91617 D38 -0.25393 -0.00183 -0.00112 -0.01759 -0.01870 -0.27263 D39 0.55503 -0.01068 -0.00391 -0.08691 -0.09008 0.46495 D40 -2.56496 -0.01083 -0.00296 -0.08132 -0.08277 -2.64773 D41 2.95217 -0.00312 -0.00146 -0.02261 -0.02380 2.92836 D42 -0.26389 -0.00246 -0.00121 -0.01876 -0.01972 -0.28361 D43 -0.21334 -0.00277 -0.00248 -0.02806 -0.03080 -0.24414 D44 2.85379 -0.00211 -0.00223 -0.02422 -0.02672 2.82707 D45 -0.23439 0.00828 0.00474 0.05818 0.06266 -0.17173 D46 2.91265 0.00371 -0.00052 0.01811 0.01730 2.92995 D47 -0.28466 0.00520 -0.00111 0.03203 0.02889 -0.25578 D48 2.85218 0.00897 0.00415 0.06640 0.07180 2.92398 D49 0.46274 -0.01243 0.00812 -0.04529 -0.03695 0.42579 D50 2.69901 0.01566 0.00716 0.07970 0.08497 2.78399 D51 -2.67375 -0.01672 0.00274 -0.08291 -0.07828 -2.75203 D52 -0.43747 0.01137 0.00178 0.04208 0.04364 -0.39383 D53 2.49757 0.01666 0.00661 0.10849 0.11250 2.61007 D54 0.32999 -0.00165 0.00252 -0.00514 -0.00454 0.32545 D55 -1.76313 0.00767 0.00236 0.07097 0.06946 -1.69367 D56 0.19441 0.00510 0.00541 0.03245 0.04085 0.23526 D57 -1.97317 -0.01321 0.00132 -0.08119 -0.07619 -2.04936 D58 2.21690 -0.00389 0.00116 -0.00507 -0.00220 2.21470 D59 -1.10340 0.01181 -0.00439 0.02775 0.01999 -1.08341 D60 1.02596 0.00838 -0.00524 0.00589 -0.00270 1.02326 D61 3.09396 0.00840 -0.00535 0.00589 -0.00295 3.09100 D62 1.33152 -0.00865 0.00570 -0.01247 -0.00333 1.32819 D63 -2.82230 -0.01208 0.00486 -0.03433 -0.02602 -2.84832 D64 -0.75431 -0.01206 0.00475 -0.03433 -0.02627 -0.78058 D65 2.99879 -0.00621 0.00451 -0.02649 -0.02201 2.97677 D66 -1.19268 -0.00631 0.00432 -0.02731 -0.02301 -1.21569 D67 0.91012 -0.00581 0.00471 -0.02374 -0.01910 0.89102 D68 -1.29292 -0.00446 -0.00140 -0.02703 -0.02796 -1.32088 D69 0.79879 -0.00456 -0.00159 -0.02785 -0.02895 0.76984 D70 2.90159 -0.00406 -0.00120 -0.02428 -0.02504 2.87655 D71 0.77261 0.01152 -0.00286 0.06366 0.06037 0.83298 D72 2.86432 0.01142 -0.00305 0.06284 0.05938 2.92370 D73 -1.31606 0.01191 -0.00266 0.06641 0.06329 -1.25277 D74 3.13240 -0.00056 -0.00014 -0.00492 -0.00506 3.12733 D75 -0.03764 -0.00025 -0.00056 -0.00272 -0.00330 -0.04093 D76 0.05924 -0.00070 -0.00032 -0.00701 -0.00736 0.05188 D77 -3.11080 -0.00039 -0.00073 -0.00481 -0.00559 -3.11639 D78 -3.12692 0.00085 0.00022 0.00617 0.00636 -3.12056 D79 -0.05928 0.00124 0.00012 0.00925 0.00936 -0.04993 D80 -0.05619 0.00083 0.00041 0.00787 0.00830 -0.04789 D81 3.01145 0.00122 0.00031 0.01094 0.01129 3.02274 D82 -0.02212 0.00038 0.00005 0.00279 0.00279 -0.01933 D83 3.12218 0.00020 -0.00009 0.00146 0.00134 3.12351 D84 -3.13621 0.00024 0.00050 0.00138 0.00183 -3.13438 D85 0.00809 0.00006 0.00035 0.00005 0.00038 0.00846 D86 -0.02209 0.00030 0.00015 0.00235 0.00249 -0.01961 D87 -3.13805 -0.00028 -0.00011 -0.00240 -0.00249 -3.14054 D88 3.11682 0.00048 0.00029 0.00368 0.00393 3.12074 D89 0.00087 -0.00010 0.00003 -0.00108 -0.00105 -0.00018 D90 0.02507 -0.00021 -0.00006 -0.00161 -0.00164 0.02343 D91 -3.08915 -0.00063 -0.00019 -0.00536 -0.00551 -3.09466 D92 3.14105 0.00037 0.00020 0.00313 0.00333 -3.13881 D93 0.02682 -0.00006 0.00007 -0.00062 -0.00055 0.02628 D94 0.01589 -0.00054 -0.00024 -0.00422 -0.00441 0.01148 D95 -3.05570 -0.00060 -0.00007 -0.00575 -0.00579 -3.06149 D96 3.12983 -0.00011 -0.00011 -0.00042 -0.00049 3.12935 D97 0.05825 -0.00017 0.00007 -0.00195 -0.00187 0.05638 D98 3.12255 0.00040 -0.00005 0.00344 0.00339 3.12594 D99 -0.08749 0.00117 0.00013 0.01054 0.01066 -0.07683 D100 0.02775 0.00047 0.00019 0.00347 0.00367 0.03142 D101 3.10090 0.00123 0.00037 0.01057 0.01093 3.11183 D102 -2.68058 0.00107 0.00010 0.01349 0.01363 -2.66695 D103 -0.66774 0.00085 -0.00010 0.01059 0.01047 -0.65727 D104 1.51561 0.00348 0.00141 0.03156 0.03299 1.54860 D105 0.52428 0.00043 -0.00004 0.00728 0.00726 0.53154 D106 2.53712 0.00021 -0.00023 0.00438 0.00410 2.54122 D107 -1.56272 0.00284 0.00128 0.02535 0.02662 -1.53609 D108 1.55771 0.00406 0.00132 0.03929 0.04071 1.59842 D109 -2.67594 0.00364 0.00108 0.03372 0.03480 -2.64114 D110 -0.61293 0.00234 0.00039 0.02280 0.02310 -0.58983 D111 -2.91915 -0.00066 -0.00069 -0.00249 -0.00317 -2.92232 D112 -0.79977 -0.00160 -0.00080 -0.00942 -0.01021 -0.80998 D113 1.22389 -0.00161 -0.00091 -0.00967 -0.01056 1.21333 D114 1.28873 0.00167 0.00047 0.01462 0.01507 1.30380 D115 -2.87507 0.00073 0.00036 0.00769 0.00803 -2.86705 D116 -0.85141 0.00073 0.00026 0.00744 0.00768 -0.84374 D117 -0.72529 0.00273 0.00097 0.02206 0.02304 -0.70225 D118 1.39409 0.00179 0.00086 0.01513 0.01600 1.41008 D119 -2.86544 0.00179 0.00076 0.01488 0.01565 -2.84979 D120 1.30993 0.00085 0.00034 0.00959 0.00992 1.31985 D121 -2.87406 0.00084 0.00051 0.00701 0.00754 -2.86652 D122 -0.75667 -0.00044 -0.00018 -0.00186 -0.00204 -0.75872 D123 -0.83282 0.00147 0.00030 0.01492 0.01521 -0.81760 D124 1.26638 0.00146 0.00048 0.01235 0.01283 1.27921 D125 -2.89942 0.00017 -0.00021 0.00348 0.00325 -2.89617 D126 -2.84836 0.00129 0.00060 0.01435 0.01494 -2.83341 D127 -0.74916 0.00128 0.00077 0.01178 0.01256 -0.73660 D128 1.36823 -0.00001 0.00008 0.00291 0.00298 1.37121 D129 -2.88039 -0.00142 -0.00030 -0.01439 -0.01466 -2.89505 D130 1.27273 -0.00092 -0.00012 -0.00828 -0.00834 1.26439 D131 -0.80121 -0.00141 -0.00040 -0.01311 -0.01359 -0.81480 D132 -3.08582 0.00037 0.00001 0.00027 0.00030 -3.08552 D133 -0.97800 0.00009 -0.00002 -0.00189 -0.00191 -0.97991 D134 1.09180 0.00027 0.00001 -0.00171 -0.00168 1.09012 D135 -1.00639 -0.00177 -0.00076 -0.01212 -0.01288 -1.01927 D136 1.10143 -0.00205 -0.00080 -0.01428 -0.01508 1.08635 D137 -3.11195 -0.00186 -0.00076 -0.01410 -0.01485 -3.12681 D138 1.06819 0.00085 0.00044 0.00597 0.00639 1.07458 D139 -3.10718 0.00057 0.00040 0.00381 0.00419 -3.10299 D140 -1.03738 0.00075 0.00044 0.00399 0.00442 -1.03296 D141 -3.01338 -0.00063 -0.00032 -0.00461 -0.00492 -3.01830 D142 0.12246 -0.00064 -0.00030 -0.00471 -0.00501 0.11745 D143 1.14739 -0.00060 -0.00024 -0.00419 -0.00443 1.14297 D144 -1.99996 -0.00061 -0.00023 -0.00429 -0.00451 -2.00447 D145 -0.88458 0.00090 0.00037 0.00533 0.00570 -0.87887 D146 2.25126 0.00089 0.00039 0.00523 0.00562 2.25688 D147 3.14125 0.00024 0.00009 0.00216 0.00225 -3.13969 D148 0.00514 0.00026 0.00008 0.00227 0.00235 0.00749 Item Value Threshold Converged? Maximum Force 0.084120 0.000450 NO RMS Force 0.009496 0.000300 NO Maximum Displacement 1.345229 0.001800 NO RMS Displacement 0.201092 0.001200 NO Predicted change in Energy=-6.084763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090311 -3.491827 -0.404007 2 6 0 1.491178 -2.015029 -0.443276 3 6 0 0.635199 -0.925159 -0.049898 4 6 0 1.305363 0.362010 -0.003755 5 7 0 2.653337 0.403704 0.064952 6 6 0 3.321394 -0.624836 -0.439790 7 7 0 2.759868 -1.783943 -0.841655 8 7 0 4.745969 -0.533235 -0.637470 9 16 0 5.679882 0.626894 0.359957 10 8 0 7.010371 0.109634 0.556766 11 8 0 5.061076 1.107494 1.571572 12 6 0 5.767412 1.997183 -0.787053 13 1 0 6.172366 2.836198 -0.224204 14 1 0 6.422643 1.724977 -1.614717 15 1 0 4.762551 2.218714 -1.149858 16 6 0 5.433805 -1.855456 -0.741014 17 1 0 5.335106 -2.451777 0.169800 18 1 0 4.991287 -2.391666 -1.574072 19 1 0 6.487457 -1.710149 -0.938664 20 6 0 0.630296 1.687937 -0.064392 21 6 0 1.366791 2.860470 0.250196 22 6 0 0.786320 4.130205 0.192692 23 6 0 -0.551556 4.251804 -0.208044 24 6 0 -1.302576 3.127441 -0.571739 25 6 0 -0.709372 1.861350 -0.504886 26 1 0 -1.288584 1.020356 -0.864101 27 1 0 -2.321766 3.247074 -0.920281 28 9 0 -1.116713 5.471228 -0.266936 29 1 0 1.355768 5.015530 0.451640 30 1 0 2.397599 2.770994 0.566539 31 6 0 -0.779124 -1.022115 0.362849 32 6 0 -1.703324 -1.990705 0.220188 33 6 0 -3.124682 -1.870721 0.756919 34 1 0 -3.493217 -2.883196 0.956894 35 8 0 -3.201067 -1.208600 2.016890 36 1 0 -3.337656 -0.256402 1.861753 37 6 0 -4.040066 -1.207747 -0.303529 38 6 0 -5.402721 -0.762116 0.222018 39 8 0 -5.181808 0.430658 0.978463 40 1 0 -5.996810 0.582390 1.493777 41 6 0 -6.397127 -0.477778 -0.915434 42 6 0 -7.719593 0.037527 -0.393403 43 8 0 -8.646674 0.143651 -1.373389 44 1 0 -9.459088 0.482226 -0.946591 45 8 0 -7.965052 0.328063 0.764123 46 1 0 -5.980521 0.268786 -1.600731 47 1 0 -6.595008 -1.381962 -1.502098 48 1 0 -5.828661 -1.541457 0.870216 49 1 0 -3.546680 -0.323290 -0.724154 50 1 0 -4.170772 -1.915313 -1.131589 51 1 0 -1.506989 -2.900351 -0.338338 52 1 0 -1.135400 -0.160499 0.924221 53 1 0 0.179543 -3.637190 -0.997374 54 6 0 2.134977 -4.412090 -1.053207 55 1 0 3.099623 -4.358962 -0.545483 56 1 0 1.779453 -5.446175 -0.999749 57 1 0 2.296341 -4.166275 -2.105641 58 6 0 0.842762 -3.934037 1.052133 59 1 0 0.108216 -3.314836 1.568866 60 1 0 0.485586 -4.967639 1.078860 61 1 0 1.776921 -3.882192 1.620588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1820909 0.0537462 0.0436683 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3611.8218698032 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.47D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007802 0.001293 0.000232 Ang= 0.91 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.72554282 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.004628422 -0.005910791 0.000300276 2 6 0.000397771 -0.001752172 0.013265869 3 6 -0.007361604 0.001477259 0.006591531 4 6 0.000675220 0.001271833 -0.016884840 5 7 -0.008373081 -0.021763967 0.011823827 6 6 -0.001265388 -0.000691811 -0.006559359 7 7 0.007190716 0.017410236 -0.001122533 8 7 0.009060494 0.018589389 -0.008588959 9 16 0.004678014 -0.014397819 0.013140311 10 8 -0.034345938 0.000285659 -0.017248207 11 8 0.034198674 0.003867544 -0.003057486 12 6 0.001071710 -0.007383355 -0.001466050 13 1 -0.000617133 0.001048247 0.002170418 14 1 -0.000478610 -0.000550759 0.000065677 15 1 0.001011737 0.000529121 0.000952482 16 6 0.001300908 -0.003148794 0.003689918 17 1 0.002448719 -0.000008606 -0.000878570 18 1 0.001546155 -0.001592386 -0.001373804 19 1 -0.003335096 0.001071393 0.005663495 20 6 0.006304564 0.002098515 0.005203790 21 6 0.007798729 -0.001706337 -0.001359680 22 6 0.003444120 -0.004874902 -0.006505465 23 6 -0.006010323 0.002198070 -0.009009331 24 6 -0.006789066 0.005350271 0.003473521 25 6 -0.005077015 0.001529847 0.006999688 26 1 -0.000560551 0.001487356 -0.000960072 27 1 0.000759885 -0.000200886 0.000436412 28 9 -0.000374063 0.000279098 -0.000676566 29 1 0.000414400 -0.000006691 0.000833001 30 1 -0.000971657 0.001254176 -0.002354672 31 6 0.001468022 0.002020931 -0.001922716 32 6 -0.002487527 -0.003505114 0.000690094 33 6 0.001473875 0.004023979 0.007029203 34 1 0.000471795 -0.000881012 -0.001441750 35 8 -0.005161212 -0.000088023 0.002833469 36 1 0.003548398 -0.002189676 -0.004471327 37 6 -0.000960386 -0.001997015 -0.003817594 38 6 0.002652797 0.001543343 0.001126337 39 8 0.000901949 0.001709831 0.000979540 40 1 -0.002264447 -0.002364862 0.000564427 41 6 0.000431081 0.002719100 -0.002016880 42 6 0.003171144 -0.000328524 0.000688023 43 8 0.000501378 0.002951641 0.000080888 44 1 -0.001456626 -0.000280029 -0.000035635 45 8 -0.001980944 -0.002339467 -0.000607531 46 1 -0.000058849 -0.001066476 0.000803340 47 1 -0.000764740 -0.001309781 -0.000000430 48 1 -0.000497459 0.000578851 -0.000435254 49 1 -0.000636725 0.000643558 0.000878765 50 1 -0.000514256 -0.001008574 0.000151710 51 1 -0.000512136 -0.000784526 0.000257597 52 1 -0.002703546 0.003651405 0.000047601 53 1 0.004129587 0.001607468 0.001791596 54 6 -0.000215085 -0.000780699 -0.000817772 55 1 -0.000390328 0.001004101 0.000771795 56 1 0.000406869 -0.000182333 -0.001147452 57 1 -0.000601351 -0.000410872 0.001221751 58 6 0.001549037 0.001828885 0.001436698 59 1 0.000517134 -0.000646342 0.000635148 60 1 -0.000937607 -0.000374618 -0.001329428 61 1 -0.001193710 0.000496110 -0.000508835 ------------------------------------------------------------------- Cartesian Forces: Max 0.034345938 RMS 0.005857910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032521622 RMS 0.004488578 Search for a local minimum. Step number 4 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.95D-02 DEPred=-6.08D-02 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 8.4853D-01 1.7831D+00 Trust test= 8.14D-01 RLast= 5.94D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00236 0.00260 Eigenvalues --- 0.00428 0.00439 0.00509 0.00557 0.00585 Eigenvalues --- 0.00995 0.01138 0.01526 0.01560 0.01567 Eigenvalues --- 0.01795 0.01917 0.02182 0.02431 0.02577 Eigenvalues --- 0.02629 0.02690 0.02724 0.02724 0.02739 Eigenvalues --- 0.02762 0.02775 0.02782 0.02797 0.02829 Eigenvalues --- 0.02832 0.02869 0.02873 0.02886 0.02898 Eigenvalues --- 0.02914 0.03264 0.03463 0.03545 0.03843 Eigenvalues --- 0.04089 0.04270 0.04600 0.04710 0.04896 Eigenvalues --- 0.04930 0.05249 0.05252 0.05265 0.05379 Eigenvalues --- 0.05430 0.05580 0.05608 0.06024 0.06305 Eigenvalues --- 0.07318 0.07391 0.07854 0.07890 0.08224 Eigenvalues --- 0.08597 0.09172 0.09322 0.10786 0.12404 Eigenvalues --- 0.12747 0.15824 0.15970 0.15983 0.15995 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16085 0.16463 0.16486 0.17376 Eigenvalues --- 0.17936 0.18211 0.19016 0.19571 0.20695 Eigenvalues --- 0.21930 0.21944 0.21982 0.21996 0.22004 Eigenvalues --- 0.22764 0.23001 0.23423 0.23989 0.24569 Eigenvalues --- 0.24790 0.24935 0.24962 0.24986 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25066 0.26286 Eigenvalues --- 0.26933 0.27967 0.28492 0.28499 0.28518 Eigenvalues --- 0.28676 0.29085 0.29961 0.30521 0.30773 Eigenvalues --- 0.30998 0.31695 0.31871 0.32014 0.32031 Eigenvalues --- 0.32048 0.32054 0.32060 0.32073 0.32097 Eigenvalues --- 0.32105 0.32121 0.32144 0.32180 0.32205 Eigenvalues --- 0.32277 0.32330 0.32358 0.32390 0.32420 Eigenvalues --- 0.33193 0.33201 0.33390 0.33666 0.33753 Eigenvalues --- 0.34318 0.38890 0.43238 0.43748 0.44149 Eigenvalues --- 0.47687 0.49896 0.50098 0.50284 0.51412 Eigenvalues --- 0.52466 0.53062 0.54048 0.54983 0.56246 Eigenvalues --- 0.56300 0.56459 0.56728 0.57321 0.59449 Eigenvalues --- 0.59564 0.61187 0.70430 0.71888 0.75141 Eigenvalues --- 0.78716 1.01564 RFO step: Lambda=-3.11106687D-02 EMin= 2.30001871D-03 Quartic linear search produced a step of -0.01242. Iteration 1 RMS(Cart)= 0.14136773 RMS(Int)= 0.00416018 Iteration 2 RMS(Cart)= 0.01074214 RMS(Int)= 0.00049642 Iteration 3 RMS(Cart)= 0.00006538 RMS(Int)= 0.00049526 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00049526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89268 -0.00226 0.00013 -0.00726 -0.00713 2.88555 R2 2.07243 0.00035 0.00010 -0.00001 0.00008 2.07251 R3 2.90285 0.00074 0.00005 0.00155 0.00160 2.90445 R4 2.91360 0.00095 -0.00003 0.00304 0.00301 2.91660 R5 2.72230 -0.01043 -0.00022 -0.01841 -0.01867 2.70362 R6 2.55056 -0.01096 -0.00018 -0.01755 -0.01764 2.53291 R7 2.74372 -0.01613 0.00003 -0.03184 -0.03198 2.71174 R8 2.79019 -0.00571 -0.00044 -0.01193 -0.01237 2.77782 R9 2.55182 -0.00989 -0.00010 -0.01689 -0.01727 2.53455 R10 2.81403 -0.00548 -0.00030 -0.01380 -0.01411 2.79992 R11 2.50626 -0.00714 -0.00006 -0.01211 -0.01207 2.49420 R12 2.54962 -0.01094 -0.00033 -0.01583 -0.01586 2.53376 R13 2.72336 -0.01759 0.00023 -0.04163 -0.04139 2.68196 R14 3.38728 -0.01616 0.00007 -0.05714 -0.05707 3.33021 R15 2.82329 -0.00727 -0.00056 -0.01250 -0.01306 2.81023 R16 2.72310 0.03252 0.00312 0.05819 0.06131 2.78442 R17 2.72665 0.02820 0.00319 0.04445 0.04764 2.77429 R18 3.38097 0.00497 -0.00008 0.01569 0.01561 3.39657 R19 2.05688 0.00236 0.00012 0.00488 0.00500 2.06188 R20 2.06011 0.00067 0.00013 0.00050 0.00063 2.06074 R21 2.06184 0.00044 0.00012 -0.00010 0.00002 2.06186 R22 2.06571 0.00126 0.00012 0.00209 0.00220 2.06791 R23 2.05044 0.00204 0.00019 0.00367 0.00386 2.05430 R24 2.04437 0.00510 0.00029 0.01126 0.01155 2.05592 R25 2.68330 -0.00947 -0.00006 -0.01810 -0.01817 2.66513 R26 2.68502 -0.01084 -0.00005 -0.02074 -0.02079 2.66423 R27 2.64054 -0.00756 -0.00007 -0.01408 -0.01415 2.62639 R28 2.04461 0.00137 0.00006 0.00330 0.00336 2.04797 R29 2.64918 -0.00971 -0.00012 -0.01709 -0.01720 2.63198 R30 2.04852 0.00064 0.00014 0.00033 0.00046 2.04899 R31 2.64595 -0.00964 -0.00012 -0.01679 -0.01692 2.62903 R32 2.54227 -0.00081 -0.00005 -0.00190 -0.00195 2.54032 R33 2.64518 -0.00696 -0.00009 -0.01291 -0.01300 2.63217 R34 2.04801 0.00068 0.00014 0.00043 0.00057 2.04859 R35 2.04562 -0.00004 0.00009 -0.00100 -0.00090 2.04472 R36 2.54424 -0.00315 0.00011 -0.00628 -0.00617 2.53807 R37 2.05664 -0.00052 0.00005 -0.00176 -0.00171 2.05493 R38 2.88004 -0.00140 0.00000 -0.00363 -0.00363 2.87641 R39 2.05099 0.00037 0.00004 0.00051 0.00055 2.05154 R40 2.07088 0.00145 0.00014 0.00248 0.00262 2.07349 R41 2.69362 -0.00321 -0.00001 -0.00665 -0.00666 2.68696 R42 2.92878 -0.00060 -0.00002 -0.00139 -0.00141 2.92737 R43 1.84130 -0.00285 -0.00011 -0.00475 -0.00486 1.83644 R44 2.88554 0.00068 0.00008 0.00114 0.00122 2.88676 R45 2.07235 0.00092 0.00010 0.00140 0.00150 2.07385 R46 2.07304 0.00079 0.00010 0.00111 0.00121 2.07425 R47 2.70153 0.00062 -0.00011 0.00184 0.00173 2.70326 R48 2.90520 -0.00049 0.00004 -0.00177 -0.00173 2.90346 R49 2.07780 0.00036 0.00011 -0.00011 0.00000 2.07780 R50 1.84459 -0.00261 -0.00012 -0.00439 -0.00451 1.84008 R51 2.85778 0.00025 0.00003 0.00043 0.00046 2.85824 R52 2.07057 0.00112 0.00010 0.00196 0.00205 2.07262 R53 2.07085 0.00086 0.00011 0.00120 0.00131 2.07216 R54 2.55715 -0.00284 0.00001 -0.00499 -0.00498 2.55217 R55 2.30246 -0.00312 -0.00001 -0.00357 -0.00358 2.29888 R56 1.84846 -0.00146 0.00000 -0.00262 -0.00262 1.84584 R57 2.06244 0.00116 0.00013 0.00174 0.00187 2.06431 R58 2.06887 0.00120 0.00011 0.00206 0.00217 2.07104 R59 2.06498 0.00098 0.00012 0.00137 0.00149 2.06647 R60 2.06143 0.00063 0.00013 0.00037 0.00051 2.06194 R61 2.06718 0.00122 0.00011 0.00212 0.00223 2.06940 R62 2.06878 0.00098 0.00011 0.00150 0.00160 2.07038 A1 1.90867 -0.00090 0.00005 -0.00929 -0.00930 1.89937 A2 1.97038 -0.00021 0.00016 -0.00173 -0.00155 1.96883 A3 1.92088 0.00030 -0.00001 -0.00139 -0.00142 1.91946 A4 1.83041 0.00165 -0.00023 0.01950 0.01931 1.84972 A5 1.91733 -0.00071 0.00015 -0.00990 -0.00985 1.90748 A6 1.91400 -0.00013 -0.00013 0.00315 0.00302 1.91702 A7 2.17399 -0.00070 0.00025 -0.00890 -0.00804 2.16595 A8 2.00304 -0.00142 -0.00005 -0.00642 -0.00591 1.99714 A9 2.10551 0.00210 -0.00020 0.01489 0.01344 2.11896 A10 1.98791 0.00103 -0.00004 0.01211 0.01057 1.99847 A11 2.20909 -0.00045 -0.00024 -0.00388 -0.00342 2.20566 A12 2.08457 -0.00058 0.00027 -0.00817 -0.00710 2.07747 A13 2.08259 0.00258 -0.00052 0.02206 0.01991 2.10251 A14 2.18810 0.00462 0.00021 0.01014 0.01114 2.19924 A15 2.01209 -0.00721 0.00031 -0.03254 -0.03148 1.98061 A16 2.04824 -0.00312 0.00060 -0.00548 -0.00735 2.04090 A17 2.17726 0.00462 -0.00093 0.03365 0.03111 2.20837 A18 2.09536 -0.01277 0.00143 -0.06675 -0.06520 2.03016 A19 2.00993 0.00806 -0.00049 0.03117 0.03069 2.04062 A20 2.03800 -0.00324 0.00050 -0.00987 -0.01096 2.02703 A21 2.07127 -0.00888 0.00169 -0.05190 -0.05245 2.01882 A22 1.99145 0.00925 -0.00025 0.06097 0.06103 2.05247 A23 1.95141 0.00158 -0.00190 0.03992 0.03790 1.98931 A24 1.90153 -0.01179 -0.00038 -0.07443 -0.07494 1.82658 A25 2.04811 -0.01151 0.00047 -0.07320 -0.07267 1.97544 A26 1.73600 0.00475 0.00085 -0.01436 -0.01352 1.72248 A27 1.98324 0.01462 -0.00106 0.11310 0.10853 2.09177 A28 1.89369 0.00184 0.00026 0.01616 0.01425 1.90795 A29 1.87991 0.00206 0.00005 0.02501 0.02303 1.90294 A30 1.85153 0.00062 0.00024 -0.00247 -0.00222 1.84931 A31 1.90170 0.00034 0.00007 0.00157 0.00164 1.90334 A32 1.90036 0.00011 0.00008 -0.00062 -0.00054 1.89982 A33 1.94062 -0.00052 -0.00014 -0.00101 -0.00114 1.93948 A34 1.93701 -0.00061 -0.00012 -0.00219 -0.00232 1.93470 A35 1.93028 0.00012 -0.00011 0.00448 0.00436 1.93464 A36 1.96435 -0.00101 -0.00009 -0.00311 -0.00323 1.96112 A37 1.87843 -0.00001 0.00029 -0.00475 -0.00450 1.87392 A38 1.92004 -0.00541 -0.00016 -0.02451 -0.02472 1.89533 A39 1.91060 0.00005 0.00011 -0.00241 -0.00233 1.90828 A40 1.88961 0.00348 -0.00010 0.01753 0.01738 1.90699 A41 1.90003 0.00302 -0.00006 0.01790 0.01778 1.91781 A42 2.08416 -0.00474 0.00028 -0.01972 -0.01944 2.06472 A43 2.15164 0.00240 0.00012 0.00753 0.00765 2.15929 A44 2.04536 0.00233 -0.00040 0.01218 0.01177 2.05713 A45 2.12443 -0.00093 0.00018 -0.00483 -0.00465 2.11978 A46 2.08363 -0.00196 0.00023 -0.01403 -0.01380 2.06983 A47 2.07483 0.00289 -0.00042 0.01877 0.01835 2.09318 A48 2.07949 -0.00119 0.00016 -0.00576 -0.00561 2.07388 A49 2.11073 0.00128 -0.00009 0.00627 0.00618 2.11691 A50 2.09297 -0.00009 -0.00007 -0.00051 -0.00057 2.09239 A51 2.11353 0.00190 -0.00030 0.00948 0.00917 2.12270 A52 2.08524 -0.00097 0.00015 -0.00475 -0.00460 2.08063 A53 2.08423 -0.00092 0.00015 -0.00462 -0.00447 2.07976 A54 2.07900 -0.00062 0.00012 -0.00334 -0.00323 2.07577 A55 2.09360 -0.00023 -0.00007 -0.00085 -0.00092 2.09268 A56 2.11034 0.00085 -0.00006 0.00431 0.00425 2.11459 A57 2.12325 -0.00147 0.00023 -0.00723 -0.00701 2.11624 A58 2.10896 -0.00088 0.00013 -0.00723 -0.00709 2.10187 A59 2.04891 0.00235 -0.00037 0.01442 0.01405 2.06296 A60 2.31198 -0.00219 0.00010 -0.00856 -0.00848 2.30350 A61 1.98863 -0.00206 0.00030 -0.01437 -0.01407 1.97456 A62 1.98176 0.00423 -0.00040 0.02264 0.02223 2.00399 A63 2.14866 -0.00110 0.00010 -0.00486 -0.00478 2.14388 A64 2.13331 0.00024 0.00003 0.00001 0.00001 2.13332 A65 1.99975 0.00089 -0.00013 0.00551 0.00536 2.00511 A66 1.88091 -0.00046 0.00011 -0.00883 -0.00873 1.87218 A67 1.97997 0.00055 -0.00019 0.01044 0.01018 1.99015 A68 1.92148 0.00034 0.00001 0.00328 0.00319 1.92467 A69 1.82332 0.00025 0.00006 -0.00005 0.00007 1.82338 A70 1.89806 -0.00092 0.00014 -0.01332 -0.01319 1.88486 A71 1.95461 0.00012 -0.00011 0.00633 0.00614 1.96075 A72 1.89728 -0.00175 0.00000 -0.00611 -0.00611 1.89117 A73 2.00030 -0.00172 0.00003 -0.00630 -0.00628 1.99402 A74 1.91954 0.00047 0.00001 -0.00112 -0.00116 1.91838 A75 1.88698 0.00029 -0.00002 0.00315 0.00314 1.89012 A76 1.87353 -0.00001 0.00004 -0.00465 -0.00463 1.86890 A77 1.91953 0.00136 -0.00008 0.01012 0.01005 1.92958 A78 1.85906 -0.00030 0.00001 -0.00087 -0.00085 1.85821 A79 1.86263 -0.00048 0.00016 -0.00560 -0.00544 1.85719 A80 1.95687 0.00018 0.00002 -0.00203 -0.00202 1.95485 A81 1.91957 -0.00004 0.00001 -0.00128 -0.00127 1.91830 A82 1.91466 -0.00017 -0.00007 -0.00036 -0.00045 1.91422 A83 1.91698 0.00077 -0.00020 0.01245 0.01226 1.92923 A84 1.89304 -0.00024 0.00008 -0.00273 -0.00266 1.89038 A85 1.85461 -0.00105 0.00021 -0.00714 -0.00693 1.84767 A86 1.95332 -0.00058 0.00005 -0.00183 -0.00178 1.95154 A87 1.92073 0.00052 -0.00003 0.00245 0.00242 1.92315 A88 1.93937 0.00062 -0.00015 0.00740 0.00725 1.94662 A89 1.89255 -0.00021 0.00001 -0.00314 -0.00313 1.88942 A90 1.88393 0.00021 0.00004 0.00087 0.00090 1.88483 A91 1.87131 -0.00060 0.00009 -0.00621 -0.00614 1.86518 A92 1.95611 0.00000 0.00002 -0.00020 -0.00018 1.95593 A93 2.19614 -0.00021 0.00003 -0.00120 -0.00116 2.19497 A94 2.13092 0.00021 -0.00005 0.00140 0.00135 2.13227 A95 1.85477 0.00031 -0.00025 0.00605 0.00580 1.86057 A96 1.95554 -0.00083 0.00002 -0.00490 -0.00489 1.95064 A97 1.90115 0.00006 0.00016 -0.00123 -0.00108 1.90007 A98 1.95271 -0.00038 -0.00001 -0.00176 -0.00177 1.95093 A99 1.88629 0.00052 -0.00010 0.00452 0.00443 1.89072 A100 1.88239 0.00019 0.00002 -0.00182 -0.00182 1.88057 A101 1.88332 0.00051 -0.00011 0.00584 0.00573 1.88905 A102 1.97434 -0.00070 0.00000 -0.00194 -0.00195 1.97240 A103 1.92463 -0.00093 0.00013 -0.00682 -0.00670 1.91793 A104 1.91752 -0.00018 0.00006 -0.00221 -0.00216 1.91536 A105 1.88063 0.00103 -0.00010 0.00696 0.00686 1.88749 A106 1.87731 0.00086 -0.00009 0.00716 0.00707 1.88438 A107 1.88670 0.00001 -0.00001 -0.00277 -0.00280 1.88390 D1 0.97893 -0.00235 0.00032 -0.05071 -0.05028 0.92864 D2 -2.20087 -0.00270 0.00038 -0.06322 -0.06292 -2.26379 D3 3.00949 -0.00100 0.00017 -0.03354 -0.03329 2.97620 D4 -0.17031 -0.00136 0.00023 -0.04606 -0.04592 -0.21624 D5 -1.12882 -0.00109 0.00011 -0.03172 -0.03152 -1.16035 D6 1.97456 -0.00145 0.00017 -0.04423 -0.04416 1.93040 D7 1.06661 0.00001 -0.00001 0.00230 0.00229 1.06890 D8 -3.13053 0.00019 -0.00001 0.00406 0.00405 -3.12648 D9 -1.04994 0.00063 -0.00005 0.00943 0.00936 -1.04058 D10 -3.14002 -0.00015 -0.00001 0.00240 0.00238 -3.13764 D11 -1.05398 0.00003 -0.00001 0.00416 0.00414 -1.04984 D12 1.02661 0.00047 -0.00005 0.00953 0.00945 1.03607 D13 -1.08209 -0.00014 -0.00002 0.00299 0.00299 -1.07910 D14 1.00395 0.00004 -0.00002 0.00475 0.00475 1.00870 D15 3.08454 0.00048 -0.00006 0.01012 0.01007 3.09461 D16 0.96232 -0.00029 0.00000 -0.00420 -0.00419 0.95813 D17 3.06963 -0.00011 -0.00004 -0.00148 -0.00151 3.06813 D18 -1.13569 -0.00079 0.00008 -0.01048 -0.01038 -1.14607 D19 -1.14022 0.00108 -0.00015 0.01449 0.01431 -1.12591 D20 0.96709 0.00126 -0.00019 0.01721 0.01699 0.98408 D21 3.04496 0.00058 -0.00008 0.00821 0.00812 3.05307 D22 3.13996 -0.00043 0.00011 -0.00517 -0.00505 3.13492 D23 -1.03591 -0.00026 0.00007 -0.00245 -0.00236 -1.03827 D24 1.04196 -0.00093 0.00019 -0.01145 -0.01124 1.03072 D25 3.00142 0.00205 -0.00024 0.04173 0.04197 3.04339 D26 -0.07812 0.00219 -0.00017 0.04100 0.04131 -0.03681 D27 -0.09984 0.00250 -0.00031 0.05541 0.05589 -0.04396 D28 3.10380 0.00264 -0.00024 0.05468 0.05523 -3.12416 D29 -2.72540 -0.00610 0.00085 -0.09435 -0.09270 -2.81810 D30 0.37962 -0.00650 0.00092 -0.10687 -0.10546 0.27416 D31 -0.32927 0.00332 -0.00041 0.05822 0.05880 -0.27047 D32 2.78026 0.00265 -0.00031 0.04403 0.04416 2.82442 D33 2.75511 0.00319 -0.00050 0.05899 0.05949 2.81459 D34 -0.41854 0.00252 -0.00039 0.04480 0.04484 -0.37370 D35 -0.29056 -0.00195 0.00016 -0.03293 -0.03285 -0.32341 D36 2.80382 -0.00230 0.00015 -0.04082 -0.04068 2.76314 D37 2.91617 -0.00185 0.00024 -0.03435 -0.03410 2.88207 D38 -0.27263 -0.00220 0.00023 -0.04224 -0.04193 -0.31456 D39 0.46495 -0.00791 0.00112 -0.13368 -0.13199 0.33296 D40 -2.64773 -0.00750 0.00103 -0.12153 -0.11971 -2.76744 D41 2.92836 -0.00394 0.00030 -0.07489 -0.07448 2.85388 D42 -0.28361 -0.00395 0.00025 -0.07464 -0.07428 -0.35789 D43 -0.24414 -0.00444 0.00038 -0.08772 -0.08746 -0.33159 D44 2.82707 -0.00444 0.00033 -0.08748 -0.08725 2.73982 D45 -0.17173 0.00520 -0.00078 0.09048 0.08975 -0.08199 D46 2.92995 0.00267 -0.00021 0.02931 0.02976 2.95971 D47 -0.25578 0.00284 -0.00036 0.03297 0.03184 -0.22394 D48 2.92398 0.00568 -0.00089 0.09350 0.09410 3.01808 D49 0.42579 0.00050 0.00046 0.02123 0.02190 0.44769 D50 2.78399 0.00390 -0.00106 0.10006 0.09786 2.88185 D51 -2.75203 -0.00182 0.00097 -0.03398 -0.03187 -2.78390 D52 -0.39383 0.00159 -0.00054 0.04485 0.04409 -0.34974 D53 2.61007 0.00487 -0.00140 0.12092 0.11877 2.72884 D54 0.32545 0.00574 0.00006 0.09685 0.09614 0.42159 D55 -1.69367 0.00513 -0.00086 0.10782 0.10627 -1.58740 D56 0.23526 -0.00180 -0.00051 0.03378 0.03399 0.26924 D57 -2.04936 -0.00093 0.00095 0.00971 0.01136 -2.03801 D58 2.21470 -0.00154 0.00003 0.02068 0.02149 2.23619 D59 -1.08341 0.00130 -0.00025 -0.00543 -0.00700 -1.09041 D60 1.02326 0.00074 0.00003 -0.01354 -0.01485 1.00841 D61 3.09100 0.00134 0.00004 -0.00850 -0.00979 3.08121 D62 1.32819 -0.00055 0.00004 0.02571 0.02709 1.35528 D63 -2.84832 -0.00111 0.00032 0.01760 0.01924 -2.82908 D64 -0.78058 -0.00051 0.00033 0.02263 0.02430 -0.75628 D65 2.97677 0.00057 0.00027 0.01298 0.01321 2.98998 D66 -1.21569 0.00047 0.00029 0.01124 0.01148 -1.20421 D67 0.89102 0.00089 0.00024 0.01727 0.01745 0.90847 D68 -1.32088 -0.00976 0.00035 -0.07023 -0.07073 -1.39161 D69 0.76984 -0.00986 0.00036 -0.07197 -0.07246 0.69738 D70 2.87655 -0.00944 0.00031 -0.06595 -0.06648 2.81007 D71 0.83298 0.01037 -0.00075 0.09222 0.09236 0.92534 D72 2.92370 0.01027 -0.00074 0.09048 0.09063 3.01433 D73 -1.25277 0.01069 -0.00079 0.09650 0.09661 -1.15616 D74 3.12733 -0.00041 0.00006 -0.00915 -0.00909 3.11824 D75 -0.04093 -0.00047 0.00004 -0.01275 -0.01269 -0.05363 D76 0.05188 -0.00043 0.00009 -0.00929 -0.00921 0.04267 D77 -3.11639 -0.00049 0.00007 -0.01289 -0.01281 -3.12920 D78 -3.12056 0.00080 -0.00008 0.01246 0.01239 -3.10817 D79 -0.04993 0.00085 -0.00012 0.01232 0.01222 -0.03770 D80 -0.04789 0.00052 -0.00010 0.01150 0.01142 -0.03647 D81 3.02274 0.00058 -0.00014 0.01136 0.01125 3.03399 D82 -0.01933 0.00014 -0.00003 0.00220 0.00213 -0.01720 D83 3.12351 0.00000 -0.00002 -0.00047 -0.00052 3.12300 D84 -3.13438 0.00028 -0.00002 0.00627 0.00626 -3.12812 D85 0.00846 0.00014 0.00000 0.00360 0.00361 0.01208 D86 -0.01961 0.00016 -0.00003 0.00364 0.00360 -0.01601 D87 -3.14054 -0.00013 0.00003 -0.00256 -0.00251 3.14013 D88 3.12074 0.00030 -0.00005 0.00628 0.00622 3.12696 D89 -0.00018 0.00001 0.00001 0.00009 0.00010 -0.00008 D90 0.02343 -0.00008 0.00002 -0.00152 -0.00149 0.02195 D91 -3.09466 -0.00036 0.00007 -0.00721 -0.00711 -3.10178 D92 -3.13881 0.00021 -0.00004 0.00467 0.00463 -3.13418 D93 0.02628 -0.00007 0.00001 -0.00102 -0.00100 0.02527 D94 0.01148 -0.00030 0.00005 -0.00643 -0.00635 0.00513 D95 -3.06149 -0.00023 0.00007 -0.00549 -0.00539 -3.06688 D96 3.12935 -0.00003 0.00001 -0.00075 -0.00073 3.12862 D97 0.05638 0.00004 0.00002 0.00019 0.00024 0.05662 D98 3.12594 0.00011 -0.00004 -0.00013 -0.00019 3.12575 D99 -0.07683 0.00075 -0.00013 0.01394 0.01376 -0.06307 D100 0.03142 0.00059 -0.00005 0.00851 0.00851 0.03992 D101 3.11183 0.00124 -0.00014 0.02258 0.02247 3.13430 D102 -2.66695 0.00131 -0.00017 0.04114 0.04099 -2.62596 D103 -0.65727 0.00163 -0.00013 0.04135 0.04119 -0.61608 D104 1.54860 0.00250 -0.00041 0.06055 0.06016 1.60876 D105 0.53154 0.00072 -0.00009 0.02820 0.02812 0.55967 D106 2.54122 0.00104 -0.00005 0.02841 0.02832 2.56954 D107 -1.53609 0.00191 -0.00033 0.04761 0.04729 -1.48881 D108 1.59842 0.00347 -0.00051 0.07631 0.07583 1.67425 D109 -2.64114 0.00335 -0.00043 0.07099 0.07056 -2.57058 D110 -0.58983 0.00246 -0.00029 0.05829 0.05797 -0.53186 D111 -2.92232 0.00049 0.00004 0.01293 0.01296 -2.90935 D112 -0.80998 -0.00037 0.00013 0.00161 0.00175 -0.80823 D113 1.21333 -0.00031 0.00013 0.00174 0.00187 1.21521 D114 1.30380 0.00140 -0.00019 0.02963 0.02942 1.33322 D115 -2.86705 0.00054 -0.00010 0.01832 0.01821 -2.84884 D116 -0.84374 0.00060 -0.00010 0.01844 0.01834 -0.82540 D117 -0.70225 0.00159 -0.00029 0.03417 0.03389 -0.66837 D118 1.41008 0.00072 -0.00020 0.02285 0.02267 1.43276 D119 -2.84979 0.00079 -0.00019 0.02298 0.02280 -2.82699 D120 1.31985 0.00072 -0.00012 0.01990 0.01979 1.33964 D121 -2.86652 0.00031 -0.00009 0.01467 0.01459 -2.85193 D122 -0.75872 0.00010 0.00003 0.00897 0.00901 -0.74971 D123 -0.81760 0.00126 -0.00019 0.02896 0.02875 -0.78885 D124 1.27921 0.00085 -0.00016 0.02372 0.02355 1.30276 D125 -2.89617 0.00064 -0.00004 0.01802 0.01797 -2.87820 D126 -2.83341 0.00091 -0.00019 0.02730 0.02711 -2.80630 D127 -0.73660 0.00050 -0.00016 0.02206 0.02191 -0.71468 D128 1.37121 0.00030 -0.00004 0.01637 0.01633 1.38754 D129 -2.89505 -0.00125 0.00018 -0.02779 -0.02760 -2.92265 D130 1.26439 -0.00108 0.00010 -0.02174 -0.02163 1.24276 D131 -0.81480 -0.00116 0.00017 -0.02578 -0.02562 -0.84042 D132 -3.08552 0.00017 0.00000 -0.00250 -0.00250 -3.08802 D133 -0.97991 -0.00012 0.00002 -0.00601 -0.00598 -0.98589 D134 1.09012 -0.00014 0.00002 -0.00752 -0.00750 1.08262 D135 -1.01927 -0.00043 0.00016 -0.01100 -0.01083 -1.03010 D136 1.08635 -0.00072 0.00019 -0.01450 -0.01432 1.07203 D137 -3.12681 -0.00074 0.00018 -0.01602 -0.01583 3.14055 D138 1.07458 0.00027 -0.00008 0.00228 0.00220 1.07678 D139 -3.10299 -0.00003 -0.00005 -0.00123 -0.00129 -3.10427 D140 -1.03296 -0.00004 -0.00005 -0.00274 -0.00280 -1.03576 D141 -3.01830 -0.00019 0.00006 -0.00480 -0.00474 -3.02304 D142 0.11745 -0.00015 0.00006 -0.00386 -0.00380 0.11365 D143 1.14297 -0.00033 0.00005 -0.00458 -0.00453 1.13844 D144 -2.00447 -0.00030 0.00006 -0.00364 -0.00358 -2.00805 D145 -0.87887 0.00037 -0.00007 0.00390 0.00383 -0.87504 D146 2.25688 0.00040 -0.00007 0.00485 0.00477 2.26165 D147 -3.13969 0.00022 -0.00003 0.00440 0.00438 -3.13531 D148 0.00749 0.00018 -0.00003 0.00351 0.00348 0.01097 Item Value Threshold Converged? Maximum Force 0.032522 0.000450 NO RMS Force 0.004489 0.000300 NO Maximum Displacement 0.825718 0.001800 NO RMS Displacement 0.145203 0.001200 NO Predicted change in Energy=-2.070184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023211 -3.530749 -0.341132 2 6 0 1.489304 -2.077068 -0.375841 3 6 0 0.666499 -0.962206 -0.019520 4 6 0 1.348582 0.300230 -0.004659 5 7 0 2.688916 0.348962 0.000208 6 6 0 3.328089 -0.736746 -0.393184 7 7 0 2.775948 -1.915462 -0.714950 8 7 0 4.725372 -0.603134 -0.602881 9 16 0 5.515433 0.679206 0.312001 10 8 0 6.926797 0.263899 0.393396 11 8 0 4.790622 1.048042 1.534255 12 6 0 5.354806 2.007595 -0.888077 13 1 0 5.673115 2.916046 -0.374371 14 1 0 5.996829 1.794254 -1.743337 15 1 0 4.310414 2.080819 -1.195260 16 6 0 5.527991 -1.850283 -0.712071 17 1 0 5.497595 -2.446610 0.204960 18 1 0 5.115053 -2.431105 -1.532981 19 1 0 6.559104 -1.581166 -0.931181 20 6 0 0.709433 1.636191 -0.049337 21 6 0 1.478323 2.758054 0.323824 22 6 0 0.953328 4.044162 0.280013 23 6 0 -0.355321 4.220534 -0.162903 24 6 0 -1.136172 3.146276 -0.577326 25 6 0 -0.599687 1.862068 -0.521420 26 1 0 -1.190205 1.043812 -0.911939 27 1 0 -2.138663 3.319525 -0.951751 28 9 0 -0.871514 5.460978 -0.206809 29 1 0 1.541286 4.903068 0.583727 30 1 0 2.490348 2.598874 0.677326 31 6 0 -0.744786 -1.015327 0.388195 32 6 0 -1.689302 -1.957815 0.234933 33 6 0 -3.106703 -1.800010 0.766867 34 1 0 -3.481638 -2.804984 0.997949 35 8 0 -3.187182 -1.098269 2.000893 36 1 0 -3.382078 -0.165470 1.810368 37 6 0 -4.022961 -1.185751 -0.320726 38 6 0 -5.371191 -0.691661 0.200551 39 8 0 -5.117983 0.551581 0.861289 40 1 0 -5.928502 0.757919 1.359918 41 6 0 -6.383870 -0.477237 -0.934867 42 6 0 -7.692380 0.082412 -0.422710 43 8 0 -8.634427 0.135379 -1.389008 44 1 0 -9.436457 0.510587 -0.976625 45 8 0 -7.912118 0.447306 0.716799 46 1 0 -5.978353 0.221335 -1.676814 47 1 0 -6.599682 -1.413230 -1.463774 48 1 0 -5.791623 -1.424068 0.904663 49 1 0 -3.524151 -0.327509 -0.788671 50 1 0 -4.166006 -1.932252 -1.112620 51 1 0 -1.508185 -2.874545 -0.317691 52 1 0 -1.058235 -0.143237 0.957134 53 1 0 0.099102 -3.620140 -0.924946 54 6 0 2.028980 -4.494503 -0.990652 55 1 0 2.991853 -4.483211 -0.474848 56 1 0 1.625125 -5.512277 -0.944430 57 1 0 2.209970 -4.245521 -2.039962 58 6 0 0.749946 -3.962230 1.115314 59 1 0 0.044984 -3.306847 1.629188 60 1 0 0.344800 -4.979458 1.132732 61 1 0 1.686863 -3.962379 1.683227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1827798 0.0552037 0.0445780 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3641.0778057431 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.19D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003973 0.000374 0.004083 Ang= 0.65 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.74342724 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.003060722 -0.004525640 -0.000546302 2 6 0.002731042 -0.000101064 0.003260421 3 6 -0.003795355 -0.000125461 0.002779679 4 6 0.000710633 -0.000083224 -0.008606969 5 7 0.001275220 -0.020358083 0.003045310 6 6 -0.012455706 -0.004637634 -0.002272753 7 7 0.002304350 0.014054108 0.002076435 8 7 0.003686723 0.015718078 -0.008325522 9 16 -0.005219796 -0.000291291 -0.002626549 10 8 0.008018079 -0.004109152 0.003176998 11 8 -0.008491691 -0.000402403 -0.001590239 12 6 0.000558676 0.000785214 0.003028368 13 1 -0.000675662 -0.000957580 0.002253643 14 1 -0.000642480 0.000960525 -0.000670714 15 1 0.001021701 0.002089742 -0.000428715 16 6 0.002675654 -0.003561048 0.004134910 17 1 0.000909261 0.000075122 -0.000485229 18 1 0.000625459 -0.001142673 -0.001370018 19 1 0.000520459 -0.000124513 0.000531148 20 6 0.005725259 0.002517982 0.002046057 21 6 0.002993291 0.002651990 -0.000056446 22 6 0.000684175 -0.001163512 -0.000714656 23 6 -0.001552170 0.000406192 -0.002867752 24 6 -0.001170906 0.000625643 0.001308179 25 6 -0.003850672 -0.000912113 0.001724730 26 1 0.000540768 0.000777527 -0.001432478 27 1 0.000597177 -0.000177606 0.000404915 28 9 0.001048614 -0.000494225 0.001752733 29 1 0.000380100 0.000123255 0.000709468 30 1 0.000651696 0.000492406 -0.000361366 31 6 0.001369959 0.002472693 -0.000921590 32 6 0.001322731 -0.002609392 0.001367293 33 6 0.001473806 0.001882194 0.000050899 34 1 0.000425732 -0.000602810 -0.001519616 35 8 -0.005707724 0.000313882 0.002794098 36 1 0.003906136 -0.002077878 -0.000991684 37 6 -0.001687991 -0.001478874 -0.001465024 38 6 0.000046143 -0.001481606 -0.000007079 39 8 -0.000357722 0.001971199 -0.000800391 40 1 0.000559949 -0.001237450 0.000781954 41 6 0.000678933 0.001341096 -0.000823745 42 6 0.000879351 -0.001654947 -0.000056613 43 8 -0.000157908 0.000637827 -0.000122377 44 1 -0.000303511 0.000138215 0.000083076 45 8 -0.000175456 0.000627445 0.000310927 46 1 0.000021988 -0.000421289 0.000454085 47 1 -0.000600078 -0.000320022 -0.000092743 48 1 -0.000002827 0.001567181 0.000691795 49 1 -0.000461672 0.000407453 0.000491158 50 1 0.000232737 -0.000377557 0.000173432 51 1 0.001171262 -0.001291774 0.001063221 52 1 -0.000037265 0.002007384 -0.000714261 53 1 0.001178914 0.001437803 0.000629045 54 6 0.001032688 -0.000667091 -0.000916715 55 1 0.000049065 0.000350634 0.000309453 56 1 -0.000176934 -0.000352763 -0.000370668 57 1 -0.000405149 -0.000170441 0.000583607 58 6 -0.000455587 0.001410995 -0.000058428 59 1 0.000096747 -0.000286258 0.000118669 60 1 -0.000202871 0.000111121 -0.000633343 61 1 -0.000456620 0.000242464 -0.000285721 ------------------------------------------------------------------- Cartesian Forces: Max 0.020358083 RMS 0.003132920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014016112 RMS 0.002298908 Search for a local minimum. Step number 5 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.79D-02 DEPred=-2.07D-02 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.4270D+00 1.7200D+00 Trust test= 8.64D-01 RLast= 5.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00237 0.00261 Eigenvalues --- 0.00417 0.00438 0.00509 0.00557 0.00581 Eigenvalues --- 0.00996 0.01140 0.01513 0.01536 0.01563 Eigenvalues --- 0.01787 0.01829 0.01951 0.02423 0.02432 Eigenvalues --- 0.02634 0.02691 0.02701 0.02735 0.02741 Eigenvalues --- 0.02762 0.02777 0.02787 0.02797 0.02829 Eigenvalues --- 0.02832 0.02868 0.02873 0.02886 0.02898 Eigenvalues --- 0.02937 0.03147 0.03290 0.03530 0.03841 Eigenvalues --- 0.04080 0.04310 0.04499 0.04718 0.04859 Eigenvalues --- 0.04979 0.05227 0.05266 0.05310 0.05454 Eigenvalues --- 0.05487 0.05618 0.05637 0.06012 0.06324 Eigenvalues --- 0.07268 0.07498 0.07863 0.07977 0.08540 Eigenvalues --- 0.09291 0.09337 0.09709 0.11379 0.12365 Eigenvalues --- 0.12748 0.15715 0.15970 0.15990 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16056 0.16118 0.16402 0.16515 0.17137 Eigenvalues --- 0.18097 0.18198 0.19535 0.20761 0.20912 Eigenvalues --- 0.21898 0.21927 0.21993 0.21999 0.22030 Eigenvalues --- 0.22947 0.23190 0.23767 0.24215 0.24486 Eigenvalues --- 0.24780 0.24926 0.24962 0.24984 0.24998 Eigenvalues --- 0.24999 0.25000 0.25022 0.25375 0.26909 Eigenvalues --- 0.27963 0.28476 0.28494 0.28512 0.28668 Eigenvalues --- 0.28814 0.29667 0.30353 0.30570 0.30774 Eigenvalues --- 0.30994 0.31691 0.31873 0.32010 0.32030 Eigenvalues --- 0.32049 0.32054 0.32060 0.32074 0.32097 Eigenvalues --- 0.32105 0.32122 0.32143 0.32176 0.32211 Eigenvalues --- 0.32267 0.32334 0.32359 0.32391 0.32461 Eigenvalues --- 0.33192 0.33199 0.33404 0.33665 0.33757 Eigenvalues --- 0.34323 0.39125 0.43591 0.44014 0.46736 Eigenvalues --- 0.49139 0.49707 0.50117 0.50250 0.51630 Eigenvalues --- 0.52523 0.53061 0.54109 0.54993 0.56008 Eigenvalues --- 0.56285 0.56364 0.56820 0.57324 0.59489 Eigenvalues --- 0.59565 0.61237 0.70616 0.71983 0.75411 Eigenvalues --- 0.79171 1.01573 RFO step: Lambda=-1.67928219D-02 EMin= 2.30007800D-03 Quartic linear search produced a step of 0.16547. Iteration 1 RMS(Cart)= 0.13166030 RMS(Int)= 0.00589442 Iteration 2 RMS(Cart)= 0.00990920 RMS(Int)= 0.00040294 Iteration 3 RMS(Cart)= 0.00007273 RMS(Int)= 0.00040172 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88555 0.00112 -0.00118 0.00112 -0.00006 2.88549 R2 2.07251 -0.00067 0.00001 -0.00153 -0.00152 2.07100 R3 2.90445 -0.00015 0.00026 0.00021 0.00047 2.90492 R4 2.91660 0.00102 0.00050 0.00393 0.00443 2.92103 R5 2.70362 -0.00157 -0.00309 -0.00934 -0.01241 2.69122 R6 2.53291 0.00002 -0.00292 -0.00535 -0.00799 2.52493 R7 2.71174 -0.00534 -0.00529 -0.01906 -0.02462 2.68712 R8 2.77782 0.00235 -0.00205 -0.00100 -0.00305 2.77477 R9 2.53455 0.00247 -0.00286 -0.00130 -0.00443 2.53013 R10 2.79992 0.00432 -0.00233 0.00174 -0.00060 2.79932 R11 2.49420 0.00613 -0.00200 0.00367 0.00167 2.49587 R12 2.53376 -0.00488 -0.00262 -0.01031 -0.01269 2.52107 R13 2.68196 -0.00120 -0.00685 -0.01118 -0.01802 2.66394 R14 3.33021 0.00152 -0.00944 -0.00207 -0.01151 3.31870 R15 2.81023 -0.00599 -0.00216 -0.01592 -0.01808 2.79215 R16 2.78442 -0.00928 0.01015 -0.01709 -0.00695 2.77747 R17 2.77429 -0.00733 0.00788 -0.01326 -0.00538 2.76892 R18 3.39657 0.00120 0.00258 0.00724 0.00982 3.40639 R19 2.06188 0.00134 0.00083 0.00573 0.00655 2.06843 R20 2.06074 0.00012 0.00010 0.00115 0.00126 2.06199 R21 2.06186 -0.00050 0.00000 -0.00073 -0.00073 2.06113 R22 2.06791 0.00057 0.00036 0.00280 0.00316 2.07108 R23 2.05430 0.00167 0.00064 0.00640 0.00704 2.06135 R24 2.05592 -0.00025 0.00191 0.00115 0.00307 2.05899 R25 2.66513 0.00033 -0.00301 -0.00498 -0.00800 2.65713 R26 2.66423 -0.00206 -0.00344 -0.00987 -0.01331 2.65092 R27 2.62639 0.00029 -0.00234 -0.00383 -0.00618 2.62021 R28 2.04797 -0.00016 0.00056 0.00093 0.00149 2.04946 R29 2.63198 -0.00134 -0.00285 -0.00734 -0.01018 2.62180 R30 2.04899 0.00058 0.00008 0.00227 0.00235 2.05134 R31 2.62903 -0.00176 -0.00280 -0.00798 -0.01078 2.61826 R32 2.54032 0.00210 -0.00032 0.00228 0.00196 2.54227 R33 2.63217 0.00033 -0.00215 -0.00379 -0.00594 2.62623 R34 2.04859 0.00056 0.00009 0.00222 0.00231 2.05090 R35 2.04472 0.00088 -0.00015 0.00296 0.00281 2.04753 R36 2.53807 0.00034 -0.00102 -0.00111 -0.00213 2.53594 R37 2.05493 0.00018 -0.00028 0.00070 0.00041 2.05534 R38 2.87641 -0.00119 -0.00060 -0.00492 -0.00552 2.87089 R39 2.05154 -0.00092 0.00009 -0.00213 -0.00204 2.04950 R40 2.07349 0.00152 0.00043 0.00567 0.00610 2.07960 R41 2.68696 -0.00146 -0.00110 -0.00507 -0.00617 2.68079 R42 2.92737 -0.00031 -0.00023 -0.00186 -0.00209 2.92527 R43 1.83644 0.00081 -0.00080 -0.00039 -0.00120 1.83524 R44 2.88676 0.00059 0.00020 0.00243 0.00264 2.88939 R45 2.07385 0.00053 0.00025 0.00245 0.00270 2.07655 R46 2.07425 0.00008 0.00020 0.00111 0.00131 2.07556 R47 2.70326 0.00037 0.00029 0.00074 0.00102 2.70428 R48 2.90346 -0.00022 -0.00029 -0.00106 -0.00135 2.90212 R49 2.07780 0.00018 0.00000 0.00107 0.00107 2.07887 R50 1.84008 0.00040 -0.00075 -0.00103 -0.00178 1.83830 R51 2.85824 0.00028 0.00008 0.00100 0.00108 2.85932 R52 2.07262 0.00053 0.00034 0.00260 0.00294 2.07556 R53 2.07216 0.00035 0.00022 0.00190 0.00212 2.07428 R54 2.55217 -0.00089 -0.00082 -0.00284 -0.00367 2.54851 R55 2.29888 0.00045 -0.00059 -0.00053 -0.00113 2.29776 R56 1.84584 -0.00027 -0.00043 -0.00124 -0.00167 1.84417 R57 2.06431 0.00029 0.00031 0.00200 0.00231 2.06662 R58 2.07104 0.00036 0.00036 0.00219 0.00255 2.07359 R59 2.06647 0.00051 0.00025 0.00256 0.00281 2.06928 R60 2.06194 0.00009 0.00008 0.00096 0.00105 2.06298 R61 2.06940 0.00058 0.00037 0.00283 0.00320 2.07260 R62 2.07038 0.00042 0.00026 0.00218 0.00245 2.07283 A1 1.89937 -0.00051 -0.00154 -0.00566 -0.00721 1.89216 A2 1.96883 0.00015 -0.00026 0.00015 -0.00010 1.96872 A3 1.91946 0.00064 -0.00024 0.00299 0.00274 1.92220 A4 1.84972 0.00042 0.00319 0.00540 0.00860 1.85832 A5 1.90748 0.00018 -0.00163 0.00161 -0.00003 1.90746 A6 1.91702 -0.00089 0.00050 -0.00441 -0.00391 1.91311 A7 2.16595 0.00313 -0.00133 0.01197 0.01137 2.17732 A8 1.99714 -0.00325 -0.00098 -0.01542 -0.01566 1.98148 A9 2.11896 0.00011 0.00222 0.00362 0.00436 2.12332 A10 1.99847 -0.00031 0.00175 0.00407 0.00377 2.00225 A11 2.20566 0.00496 -0.00057 0.01812 0.01858 2.22424 A12 2.07747 -0.00465 -0.00117 -0.02207 -0.02222 2.05524 A13 2.10251 0.00143 0.00329 0.01405 0.01505 2.11756 A14 2.19924 -0.00416 0.00184 -0.01568 -0.01270 2.18654 A15 1.98061 0.00271 -0.00521 0.00171 -0.00235 1.97825 A16 2.04090 0.00204 -0.00122 0.01607 0.01176 2.05265 A17 2.20837 -0.00645 0.00515 -0.01546 -0.01204 2.19633 A18 2.03016 0.01328 -0.01079 0.03052 0.02033 2.05049 A19 2.04062 -0.00689 0.00508 -0.01641 -0.01072 2.02990 A20 2.02703 0.00531 -0.00181 0.02143 0.01775 2.04478 A21 2.01882 0.01402 -0.00868 0.05975 0.04952 2.06834 A22 2.05247 -0.00729 0.01010 -0.00986 -0.00222 2.05025 A23 1.98931 -0.00467 0.00627 0.01029 0.01461 2.00391 A24 1.82658 -0.00145 -0.01240 -0.01012 -0.02261 1.80398 A25 1.97544 0.00002 -0.01202 -0.00834 -0.02067 1.95476 A26 1.72248 0.00645 -0.00224 0.03271 0.03059 1.75306 A27 2.09177 -0.00090 0.01796 -0.00252 0.01450 2.10627 A28 1.90795 -0.00194 0.00236 -0.01026 -0.00805 1.89990 A29 1.90294 -0.00081 0.00381 0.00471 0.00835 1.91129 A30 1.84931 0.00361 -0.00037 0.02198 0.02167 1.87098 A31 1.90334 -0.00183 0.00027 -0.01024 -0.00999 1.89335 A32 1.89982 -0.00262 -0.00009 -0.01480 -0.01489 1.88493 A33 1.93948 -0.00081 -0.00019 -0.00462 -0.00476 1.93472 A34 1.93470 -0.00051 -0.00038 -0.00358 -0.00387 1.93082 A35 1.93464 0.00210 0.00072 0.01108 0.01171 1.94636 A36 1.96112 -0.00071 -0.00053 -0.00648 -0.00704 1.95408 A37 1.87392 -0.00003 -0.00074 0.00001 -0.00075 1.87317 A38 1.89533 -0.00065 -0.00409 -0.00591 -0.01002 1.88530 A39 1.90828 -0.00020 -0.00038 -0.00394 -0.00436 1.90392 A40 1.90699 0.00087 0.00288 0.00884 0.01168 1.91868 A41 1.91781 0.00073 0.00294 0.00761 0.01055 1.92836 A42 2.06472 0.00286 -0.00322 0.00758 0.00437 2.06909 A43 2.15929 -0.00237 0.00127 -0.00825 -0.00698 2.15231 A44 2.05713 -0.00046 0.00195 0.00119 0.00309 2.06022 A45 2.11978 -0.00016 -0.00077 -0.00112 -0.00191 2.11787 A46 2.06983 -0.00012 -0.00228 -0.00212 -0.00439 2.06544 A47 2.09318 0.00027 0.00304 0.00320 0.00625 2.09943 A48 2.07388 0.00006 -0.00093 -0.00043 -0.00137 2.07251 A49 2.11691 0.00052 0.00102 0.00383 0.00485 2.12176 A50 2.09239 -0.00059 -0.00009 -0.00340 -0.00349 2.08890 A51 2.12270 0.00007 0.00152 0.00130 0.00280 2.12551 A52 2.08063 0.00001 -0.00076 -0.00052 -0.00129 2.07934 A53 2.07976 -0.00008 -0.00074 -0.00070 -0.00144 2.07832 A54 2.07577 0.00006 -0.00054 -0.00057 -0.00113 2.07465 A55 2.09268 -0.00049 -0.00015 -0.00260 -0.00275 2.08993 A56 2.11459 0.00043 0.00070 0.00327 0.00397 2.11856 A57 2.11624 0.00045 -0.00116 0.00023 -0.00097 2.11527 A58 2.10187 -0.00093 -0.00117 -0.00539 -0.00655 2.09531 A59 2.06296 0.00050 0.00233 0.00556 0.00789 2.07086 A60 2.30350 0.00368 -0.00140 0.01365 0.01224 2.31574 A61 1.97456 -0.00202 -0.00233 -0.01114 -0.01348 1.96108 A62 2.00399 -0.00164 0.00368 -0.00214 0.00153 2.00552 A63 2.14388 -0.00077 -0.00079 -0.00434 -0.00516 2.13872 A64 2.13332 0.00126 0.00000 0.00714 0.00712 2.14044 A65 2.00511 -0.00047 0.00089 -0.00239 -0.00153 2.00358 A66 1.87218 -0.00013 -0.00144 0.00116 -0.00028 1.87189 A67 1.99015 -0.00072 0.00168 -0.00545 -0.00378 1.98636 A68 1.92467 0.00109 0.00053 0.00163 0.00212 1.92680 A69 1.82338 0.00126 0.00001 0.01370 0.01373 1.83711 A70 1.88486 -0.00056 -0.00218 -0.00338 -0.00555 1.87931 A71 1.96075 -0.00092 0.00102 -0.00663 -0.00564 1.95512 A72 1.89117 -0.00073 -0.00101 -0.00717 -0.00818 1.88299 A73 1.99402 -0.00217 -0.00104 -0.01185 -0.01291 1.98111 A74 1.91838 0.00045 -0.00019 -0.00127 -0.00155 1.91683 A75 1.89012 0.00080 0.00052 0.00587 0.00643 1.89654 A76 1.86890 0.00044 -0.00077 -0.00166 -0.00250 1.86640 A77 1.92958 0.00086 0.00166 0.00787 0.00957 1.93915 A78 1.85821 -0.00027 -0.00014 0.00180 0.00166 1.85987 A79 1.85719 -0.00022 -0.00090 -0.00152 -0.00243 1.85476 A80 1.95485 0.00031 -0.00033 0.00326 0.00292 1.95777 A81 1.91830 0.00004 -0.00021 0.00138 0.00115 1.91945 A82 1.91422 0.00019 -0.00007 0.00088 0.00081 1.91503 A83 1.92923 -0.00047 0.00203 -0.00720 -0.00517 1.92406 A84 1.89038 0.00013 -0.00044 0.00292 0.00247 1.89285 A85 1.84767 0.00015 -0.00115 -0.00044 -0.00159 1.84609 A86 1.95154 -0.00021 -0.00029 -0.00102 -0.00132 1.95023 A87 1.92315 0.00035 0.00040 0.00208 0.00248 1.92562 A88 1.94662 -0.00015 0.00120 0.00006 0.00125 1.94787 A89 1.88942 -0.00028 -0.00052 -0.00331 -0.00383 1.88559 A90 1.88483 0.00046 0.00015 0.00442 0.00457 1.88940 A91 1.86518 -0.00017 -0.00102 -0.00236 -0.00337 1.86181 A92 1.95593 0.00030 -0.00003 0.00115 0.00111 1.95705 A93 2.19497 -0.00072 -0.00019 -0.00250 -0.00270 2.19227 A94 2.13227 0.00042 0.00022 0.00137 0.00159 2.13386 A95 1.86057 -0.00031 0.00096 -0.00253 -0.00157 1.85900 A96 1.95064 -0.00062 -0.00081 -0.00509 -0.00591 1.94473 A97 1.90007 0.00060 -0.00018 0.00522 0.00505 1.90512 A98 1.95093 -0.00016 -0.00029 -0.00206 -0.00237 1.94856 A99 1.89072 0.00014 0.00073 0.00220 0.00294 1.89366 A100 1.88057 0.00011 -0.00030 -0.00144 -0.00177 1.87881 A101 1.88905 -0.00005 0.00095 0.00142 0.00236 1.89141 A102 1.97240 -0.00032 -0.00032 -0.00152 -0.00184 1.97056 A103 1.91793 0.00006 -0.00111 -0.00125 -0.00236 1.91557 A104 1.91536 -0.00005 -0.00036 -0.00051 -0.00087 1.91448 A105 1.88749 0.00019 0.00113 0.00238 0.00351 1.89100 A106 1.88438 0.00033 0.00117 0.00362 0.00479 1.88917 A107 1.88390 -0.00021 -0.00046 -0.00270 -0.00318 1.88072 D1 0.92864 -0.00146 -0.00832 -0.07850 -0.08678 0.84187 D2 -2.26379 -0.00162 -0.01041 -0.07458 -0.08503 -2.34882 D3 2.97620 -0.00119 -0.00551 -0.07539 -0.08086 2.89534 D4 -0.21624 -0.00135 -0.00760 -0.07147 -0.07911 -0.29535 D5 -1.16035 -0.00176 -0.00522 -0.07879 -0.08397 -1.24432 D6 1.93040 -0.00192 -0.00731 -0.07487 -0.08222 1.84818 D7 1.06890 0.00014 0.00038 0.00617 0.00656 1.07546 D8 -3.12648 0.00033 0.00067 0.00916 0.00983 -3.11666 D9 -1.04058 0.00055 0.00155 0.01305 0.01459 -1.02598 D10 -3.13764 -0.00013 0.00039 0.00279 0.00320 -3.13445 D11 -1.04984 0.00005 0.00068 0.00578 0.00647 -1.04337 D12 1.03607 0.00028 0.00156 0.00968 0.01123 1.04730 D13 -1.07910 -0.00014 0.00050 0.00545 0.00596 -1.07314 D14 1.00870 0.00005 0.00079 0.00844 0.00923 1.01793 D15 3.09461 0.00027 0.00167 0.01233 0.01399 3.10861 D16 0.95813 0.00000 -0.00069 0.00013 -0.00056 0.95757 D17 3.06813 0.00007 -0.00025 0.00126 0.00101 3.06913 D18 -1.14607 -0.00017 -0.00172 -0.00312 -0.00483 -1.15089 D19 -1.12591 0.00012 0.00237 0.00426 0.00662 -1.11929 D20 0.98408 0.00020 0.00281 0.00539 0.00819 0.99227 D21 3.05307 -0.00005 0.00134 0.00102 0.00236 3.05543 D22 3.13492 0.00001 -0.00083 -0.00068 -0.00151 3.13341 D23 -1.03827 0.00009 -0.00039 0.00046 0.00006 -1.03821 D24 1.03072 -0.00016 -0.00186 -0.00392 -0.00577 1.02495 D25 3.04339 0.00197 0.00694 0.04076 0.04770 3.09109 D26 -0.03681 0.00202 0.00684 0.03921 0.04602 0.00921 D27 -0.04396 0.00222 0.00925 0.03708 0.04633 0.00238 D28 -3.12416 0.00228 0.00914 0.03553 0.04466 -3.07950 D29 -2.81810 -0.00353 -0.01534 -0.08973 -0.10519 -2.92329 D30 0.27416 -0.00358 -0.01745 -0.08564 -0.10324 0.17092 D31 -0.27047 0.00342 0.00973 0.07073 0.08059 -0.18988 D32 2.82442 0.00308 0.00731 0.07320 0.08048 2.90490 D33 2.81459 0.00373 0.00984 0.07361 0.08355 2.89814 D34 -0.37370 0.00339 0.00742 0.07607 0.08344 -0.29026 D35 -0.32341 -0.00208 -0.00544 -0.04958 -0.05507 -0.37848 D36 2.76314 -0.00169 -0.00673 -0.04085 -0.04765 2.71549 D37 2.88207 -0.00218 -0.00564 -0.05209 -0.05766 2.82441 D38 -0.31456 -0.00179 -0.00694 -0.04336 -0.05024 -0.36481 D39 0.33296 -0.00549 -0.02184 -0.11826 -0.14038 0.19259 D40 -2.76744 -0.00502 -0.01981 -0.11993 -0.13994 -2.90739 D41 2.85388 -0.00404 -0.01232 -0.10206 -0.11430 2.73959 D42 -0.35789 -0.00364 -0.01229 -0.09312 -0.10533 -0.46322 D43 -0.33159 -0.00437 -0.01447 -0.09942 -0.11396 -0.44556 D44 2.73982 -0.00397 -0.01444 -0.09047 -0.10500 2.63482 D45 -0.08199 0.00316 0.01485 0.06646 0.08112 -0.00086 D46 2.95971 0.00213 0.00492 0.04926 0.05411 3.01382 D47 -0.22394 0.00187 0.00527 0.03708 0.04237 -0.18157 D48 3.01808 0.00190 0.01557 0.05201 0.06753 3.08561 D49 0.44769 0.00326 0.00362 0.04904 0.05257 0.50026 D50 2.88185 0.00434 0.01619 0.13548 0.15180 3.03365 D51 -2.78390 0.00221 -0.00527 0.03327 0.02786 -2.75604 D52 -0.34974 0.00329 0.00730 0.11971 0.12709 -0.22265 D53 2.72884 0.00189 0.01965 0.15793 0.17839 2.90723 D54 0.42159 0.00424 0.01591 0.17568 0.19191 0.61350 D55 -1.58740 0.00165 0.01758 0.15553 0.17371 -1.41368 D56 0.26924 0.00226 0.00562 0.08374 0.08902 0.35827 D57 -2.03801 0.00462 0.00188 0.10149 0.10255 -1.93546 D58 2.23619 0.00203 0.00356 0.08135 0.08435 2.32054 D59 -1.09041 -0.00397 -0.00116 -0.05255 -0.05343 -1.14384 D60 1.00841 -0.00467 -0.00246 -0.06131 -0.06348 0.94493 D61 3.08121 -0.00417 -0.00162 -0.05548 -0.05683 3.02438 D62 1.35528 0.00445 0.00448 0.05206 0.05627 1.41155 D63 -2.82908 0.00375 0.00318 0.04330 0.04621 -2.78287 D64 -0.75628 0.00425 0.00402 0.04913 0.05287 -0.70341 D65 2.98998 0.00109 0.00219 0.02002 0.02228 3.01226 D66 -1.20421 0.00119 0.00190 0.02150 0.02344 -1.18077 D67 0.90847 0.00105 0.00289 0.01979 0.02282 0.93129 D68 -1.39161 0.00168 -0.01170 0.01986 0.00798 -1.38363 D69 0.69738 0.00178 -0.01199 0.02134 0.00914 0.70652 D70 2.81007 0.00164 -0.01100 0.01964 0.00852 2.81858 D71 0.92534 -0.00170 0.01528 0.01214 0.02750 0.95284 D72 3.01433 -0.00159 0.01500 0.01362 0.02866 3.04299 D73 -1.15616 -0.00173 0.01599 0.01191 0.02803 -1.12813 D74 3.11824 -0.00031 -0.00150 -0.00618 -0.00766 3.11058 D75 -0.05363 -0.00043 -0.00210 -0.00769 -0.00976 -0.06339 D76 0.04267 -0.00060 -0.00152 -0.01419 -0.01573 0.02694 D77 -3.12920 -0.00072 -0.00212 -0.01569 -0.01783 3.13616 D78 -3.10817 0.00016 0.00205 0.00661 0.00870 -3.09947 D79 -0.03770 0.00048 0.00202 0.01353 0.01555 -0.02215 D80 -0.03647 0.00068 0.00189 0.01576 0.01767 -0.01880 D81 3.03399 0.00100 0.00186 0.02268 0.02453 3.05852 D82 -0.01720 0.00012 0.00035 0.00369 0.00404 -0.01316 D83 3.12300 0.00001 -0.00009 0.00095 0.00085 3.12385 D84 -3.12812 0.00025 0.00104 0.00531 0.00636 -3.12176 D85 0.01208 0.00014 0.00060 0.00257 0.00317 0.01525 D86 -0.01601 0.00027 0.00060 0.00584 0.00643 -0.00957 D87 3.14013 -0.00001 -0.00042 -0.00062 -0.00104 3.13909 D88 3.12696 0.00038 0.00103 0.00853 0.00955 3.13651 D89 -0.00008 0.00010 0.00002 0.00207 0.00208 0.00200 D90 0.02195 -0.00017 -0.00025 -0.00425 -0.00451 0.01744 D91 -3.10178 -0.00046 -0.00118 -0.01069 -0.01185 -3.11363 D92 -3.13418 0.00011 0.00077 0.00221 0.00296 -3.13122 D93 0.02527 -0.00018 -0.00017 -0.00423 -0.00439 0.02089 D94 0.00513 -0.00031 -0.00105 -0.00685 -0.00789 -0.00276 D95 -3.06688 -0.00056 -0.00089 -0.01319 -0.01409 -3.08096 D96 3.12862 -0.00003 -0.00012 -0.00039 -0.00049 3.12813 D97 0.05662 -0.00028 0.00004 -0.00673 -0.00669 0.04993 D98 3.12575 0.00045 -0.00003 0.00924 0.00919 3.13494 D99 -0.06307 0.00075 0.00228 0.02044 0.02274 -0.04033 D100 0.03992 0.00007 0.00141 0.00060 0.00199 0.04191 D101 3.13430 0.00037 0.00372 0.01181 0.01553 -3.13335 D102 -2.62596 0.00135 0.00678 0.07124 0.07802 -2.54794 D103 -0.61608 0.00242 0.00682 0.08578 0.09258 -0.52350 D104 1.60876 0.00150 0.00995 0.07373 0.08367 1.69243 D105 0.55967 0.00102 0.00465 0.06055 0.06522 0.62489 D106 2.56954 0.00209 0.00469 0.07509 0.07978 2.64933 D107 -1.48881 0.00117 0.00782 0.06304 0.07088 -1.41793 D108 1.67425 0.00253 0.01255 0.07909 0.09165 1.76591 D109 -2.57058 0.00280 0.01168 0.08632 0.09801 -2.47257 D110 -0.53186 0.00242 0.00959 0.08710 0.09667 -0.43519 D111 -2.90935 0.00099 0.00214 0.03129 0.03342 -2.87593 D112 -0.80823 0.00040 0.00029 0.02010 0.02040 -0.78783 D113 1.21521 0.00077 0.00031 0.02486 0.02517 1.24038 D114 1.33322 0.00086 0.00487 0.03096 0.03581 1.36904 D115 -2.84884 0.00028 0.00301 0.01976 0.02279 -2.82605 D116 -0.82540 0.00065 0.00303 0.02452 0.02756 -0.79784 D117 -0.66837 0.00018 0.00561 0.02001 0.02561 -0.64276 D118 1.43276 -0.00041 0.00375 0.00882 0.01259 1.44534 D119 -2.82699 -0.00004 0.00377 0.01358 0.01736 -2.80963 D120 1.33964 -0.00024 0.00327 0.00577 0.00907 1.34870 D121 -2.85193 0.00004 0.00241 0.00775 0.01018 -2.84175 D122 -0.74971 0.00043 0.00149 0.01452 0.01604 -0.73367 D123 -0.78885 0.00027 0.00476 0.01621 0.02095 -0.76790 D124 1.30276 0.00054 0.00390 0.01819 0.02207 1.32483 D125 -2.87820 0.00094 0.00297 0.02496 0.02792 -2.85028 D126 -2.80630 -0.00010 0.00449 0.01092 0.01540 -2.79090 D127 -0.71468 0.00017 0.00363 0.01290 0.01652 -0.69817 D128 1.38754 0.00057 0.00270 0.01967 0.02237 1.40991 D129 -2.92265 -0.00067 -0.00457 -0.02775 -0.03232 -2.95497 D130 1.24276 -0.00101 -0.00358 -0.03126 -0.03484 1.20792 D131 -0.84042 -0.00101 -0.00424 -0.03095 -0.03519 -0.87561 D132 -3.08802 0.00027 -0.00041 0.00336 0.00295 -3.08507 D133 -0.98589 0.00001 -0.00099 -0.00008 -0.00107 -0.98696 D134 1.08262 -0.00007 -0.00124 -0.00164 -0.00288 1.07974 D135 -1.03010 0.00031 -0.00179 0.00406 0.00227 -1.02783 D136 1.07203 0.00005 -0.00237 0.00062 -0.00175 1.07028 D137 3.14055 -0.00003 -0.00262 -0.00094 -0.00356 3.13699 D138 1.07678 -0.00006 0.00036 -0.00240 -0.00204 1.07474 D139 -3.10427 -0.00032 -0.00021 -0.00585 -0.00606 -3.11034 D140 -1.03576 -0.00040 -0.00046 -0.00740 -0.00787 -1.04363 D141 -3.02304 0.00007 -0.00078 0.00122 0.00044 -3.02260 D142 0.11365 0.00022 -0.00063 0.00644 0.00581 0.11946 D143 1.13844 -0.00004 -0.00075 0.00150 0.00075 1.13918 D144 -2.00805 0.00010 -0.00059 0.00671 0.00611 -2.00194 D145 -0.87504 0.00007 0.00063 0.00368 0.00432 -0.87073 D146 2.26165 0.00021 0.00079 0.00889 0.00968 2.27133 D147 -3.13531 0.00017 0.00072 0.00538 0.00611 -3.12920 D148 0.01097 0.00004 0.00058 0.00040 0.00097 0.01194 Item Value Threshold Converged? Maximum Force 0.014016 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.602572 0.001800 NO RMS Displacement 0.131008 0.001200 NO Predicted change in Energy=-1.228932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131116 -3.551315 -0.224438 2 6 0 1.554462 -2.084650 -0.259222 3 6 0 0.698277 -0.985394 0.035280 4 6 0 1.331279 0.287419 0.000224 5 7 0 2.663200 0.400618 -0.075835 6 6 0 3.356207 -0.692053 -0.340812 7 7 0 2.848812 -1.909582 -0.540757 8 7 0 4.738198 -0.544739 -0.576692 9 16 0 5.582587 0.788430 0.193920 10 8 0 6.999698 0.445228 0.008874 11 8 0 5.051222 1.076488 1.528694 12 6 0 5.158228 2.135247 -0.926490 13 1 0 5.524309 3.061486 -0.472459 14 1 0 5.645688 1.953806 -1.885704 15 1 0 4.072520 2.159935 -1.027809 16 6 0 5.537927 -1.777120 -0.734180 17 1 0 5.570282 -2.365594 0.189829 18 1 0 5.068037 -2.371185 -1.519146 19 1 0 6.547198 -1.488917 -1.026535 20 6 0 0.629451 1.591859 -0.015156 21 6 0 1.319242 2.731444 0.434994 22 6 0 0.730876 3.986760 0.411628 23 6 0 -0.559580 4.109718 -0.082809 24 6 0 -1.265094 3.017274 -0.560811 25 6 0 -0.666975 1.763403 -0.522813 26 1 0 -1.198541 0.921096 -0.949359 27 1 0 -2.263097 3.155427 -0.964246 28 9 0 -1.139114 5.323575 -0.106438 29 1 0 1.254081 4.866413 0.773325 30 1 0 2.319907 2.603698 0.833177 31 6 0 -0.715189 -1.035544 0.429793 32 6 0 -1.670926 -1.964520 0.273500 33 6 0 -3.086591 -1.775639 0.791398 34 1 0 -3.454248 -2.764520 1.104429 35 8 0 -3.168477 -0.962631 1.951043 36 1 0 -3.456531 -0.077237 1.674877 37 6 0 -4.011815 -1.266905 -0.340600 38 6 0 -5.340995 -0.704689 0.164414 39 8 0 -5.055184 0.600104 0.677945 40 1 0 -5.858422 0.880392 1.149714 41 6 0 -6.389527 -0.603605 -0.953100 42 6 0 -7.674177 0.026382 -0.460933 43 8 0 -8.649121 -0.014222 -1.391841 44 1 0 -9.428608 0.419675 -0.996243 45 8 0 -7.844946 0.521075 0.636600 46 1 0 -6.006632 0.007570 -1.781477 47 1 0 -6.628767 -1.589077 -1.373185 48 1 0 -5.742524 -1.347855 0.961482 49 1 0 -3.513047 -0.460042 -0.895314 50 1 0 -4.174417 -2.084478 -1.055778 51 1 0 -1.501418 -2.894404 -0.258319 52 1 0 -1.019678 -0.154982 0.990913 53 1 0 0.191047 -3.653488 -0.778406 54 6 0 2.145039 -4.480432 -0.911270 55 1 0 3.118580 -4.446387 -0.414236 56 1 0 1.771168 -5.511412 -0.874384 57 1 0 2.298100 -4.206176 -1.960274 58 6 0 0.915239 -4.008300 1.236346 59 1 0 0.207976 -3.377853 1.778645 60 1 0 0.540456 -5.038949 1.250786 61 1 0 1.871360 -3.992454 1.773710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1866479 0.0550175 0.0445808 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3644.2073634985 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.09D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.004365 -0.001556 -0.008240 Ang= 1.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.75456358 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000031621 -0.002942704 -0.000891938 2 6 0.000312731 0.000134289 -0.002528999 3 6 -0.000366031 -0.001712443 -0.000697466 4 6 -0.002729563 0.000011249 -0.001472569 5 7 -0.000405925 -0.006351400 0.006553633 6 6 -0.010867163 -0.006116984 0.000790262 7 7 0.001779017 0.009069427 -0.000723737 8 7 0.002882920 0.011103102 -0.001754576 9 16 -0.004639465 -0.006542410 -0.005064948 10 8 0.005861058 0.001357716 0.004248440 11 8 -0.002504391 -0.002062163 -0.000458883 12 6 0.001011267 0.000674584 0.002508508 13 1 -0.000876395 -0.000109471 -0.001209620 14 1 -0.000148752 0.000782286 -0.000648318 15 1 -0.000203328 0.001023619 -0.000269552 16 6 -0.000037051 -0.003203896 0.002131884 17 1 -0.000310398 -0.000479978 -0.000138588 18 1 -0.000674847 0.001229480 -0.000013455 19 1 0.000960781 -0.000028392 -0.001485260 20 6 0.003110321 0.003416878 0.000991043 21 6 -0.000413439 0.004492034 -0.001429451 22 6 -0.001123559 0.002256679 0.003298449 23 6 0.001257860 -0.000426438 0.001318260 24 6 0.002668551 -0.003060579 -0.000175268 25 6 -0.002230994 -0.004711347 -0.000626500 26 1 0.000499948 0.000351706 0.000218781 27 1 -0.000035310 0.000281959 -0.000014242 28 9 0.001006991 -0.000485957 0.001830875 29 1 0.000218404 -0.000012288 -0.000210329 30 1 0.000345521 -0.000085514 0.000535303 31 6 0.002500803 0.004398227 -0.003280898 32 6 0.000342169 -0.000330437 0.001047155 33 6 0.001146098 0.001412185 -0.002990236 34 1 0.000279977 -0.000138810 -0.000296401 35 8 -0.005558292 0.001293187 0.001648560 36 1 0.004210479 -0.001366753 0.001393527 37 6 -0.001823963 -0.001835854 -0.000014745 38 6 -0.000093887 -0.003072418 -0.001770552 39 8 -0.001754784 0.001921814 -0.000242136 40 1 0.002072184 -0.000646486 0.000758694 41 6 0.000373371 0.000246927 -0.000277605 42 6 -0.001016866 -0.002147784 -0.000730079 43 8 -0.000315656 0.000083584 -0.000346292 44 1 0.000672399 -0.000146701 0.000187663 45 8 0.000815301 0.001708330 0.000962488 46 1 0.000200103 0.000345365 -0.000133857 47 1 -0.000179097 0.000282875 0.000435457 48 1 -0.000380369 0.000792441 0.000817597 49 1 0.000061559 0.000331598 -0.000432986 50 1 0.000978780 0.000128302 0.000504170 51 1 -0.000543714 -0.002125796 0.000167708 52 1 0.000954400 0.001348856 -0.002407673 53 1 0.001578118 0.001404663 -0.000144959 54 6 0.000326780 -0.000594712 -0.000345357 55 1 0.000525292 -0.000534731 -0.000344930 56 1 -0.000122575 -0.000352464 0.000676286 57 1 -0.000073639 0.000256285 -0.000082472 58 6 -0.000930645 0.000031418 -0.000604798 59 1 0.000754505 -0.000490339 0.000499890 60 1 0.000161353 0.000276839 0.000542408 61 1 0.000459434 -0.000332655 0.000192635 ------------------------------------------------------------------- Cartesian Forces: Max 0.011103102 RMS 0.002300247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009141162 RMS 0.001752159 Search for a local minimum. Step number 6 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.11D-02 DEPred=-1.23D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 2.4000D+00 2.1176D+00 Trust test= 9.06D-01 RLast= 7.06D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00238 0.00262 Eigenvalues --- 0.00432 0.00501 0.00527 0.00556 0.00593 Eigenvalues --- 0.00998 0.01139 0.01193 0.01529 0.01567 Eigenvalues --- 0.01642 0.01799 0.01857 0.02148 0.02431 Eigenvalues --- 0.02657 0.02689 0.02709 0.02736 0.02741 Eigenvalues --- 0.02761 0.02778 0.02791 0.02802 0.02828 Eigenvalues --- 0.02831 0.02868 0.02873 0.02886 0.02898 Eigenvalues --- 0.02963 0.03255 0.03365 0.03520 0.03869 Eigenvalues --- 0.04077 0.04276 0.04550 0.04741 0.04844 Eigenvalues --- 0.04973 0.05219 0.05274 0.05361 0.05470 Eigenvalues --- 0.05508 0.05594 0.05670 0.06109 0.06261 Eigenvalues --- 0.07312 0.07583 0.07835 0.08025 0.08417 Eigenvalues --- 0.09069 0.09335 0.09876 0.11848 0.12284 Eigenvalues --- 0.12743 0.15764 0.15975 0.15989 0.15994 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16022 Eigenvalues --- 0.16046 0.16142 0.16432 0.16491 0.17417 Eigenvalues --- 0.18056 0.18237 0.19528 0.20797 0.21515 Eigenvalues --- 0.21879 0.21912 0.21993 0.22000 0.22217 Eigenvalues --- 0.22977 0.23625 0.23803 0.24250 0.24475 Eigenvalues --- 0.24869 0.24930 0.24964 0.24974 0.24999 Eigenvalues --- 0.24999 0.25000 0.25032 0.26485 0.26921 Eigenvalues --- 0.27968 0.28478 0.28493 0.28521 0.28661 Eigenvalues --- 0.28836 0.29941 0.30517 0.30773 0.30993 Eigenvalues --- 0.31684 0.31871 0.31958 0.32030 0.32048 Eigenvalues --- 0.32053 0.32059 0.32073 0.32096 0.32105 Eigenvalues --- 0.32121 0.32136 0.32148 0.32188 0.32257 Eigenvalues --- 0.32329 0.32350 0.32389 0.32425 0.33191 Eigenvalues --- 0.33198 0.33388 0.33662 0.33750 0.34204 Eigenvalues --- 0.35985 0.39752 0.43567 0.44051 0.46134 Eigenvalues --- 0.48165 0.49766 0.50031 0.50211 0.51693 Eigenvalues --- 0.52979 0.53120 0.54134 0.54999 0.56283 Eigenvalues --- 0.56331 0.56451 0.57314 0.57477 0.59552 Eigenvalues --- 0.59637 0.61178 0.70557 0.72561 0.75660 Eigenvalues --- 0.78555 1.01591 RFO step: Lambda=-1.22543951D-02 EMin= 2.29834628D-03 Quartic linear search produced a step of 0.55347. Iteration 1 RMS(Cart)= 0.17615239 RMS(Int)= 0.00613600 Iteration 2 RMS(Cart)= 0.01358397 RMS(Int)= 0.00067723 Iteration 3 RMS(Cart)= 0.00008679 RMS(Int)= 0.00067600 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88549 0.00100 -0.00003 0.00308 0.00304 2.88854 R2 2.07100 -0.00021 -0.00084 -0.00094 -0.00178 2.06922 R3 2.90492 -0.00035 0.00026 -0.00122 -0.00096 2.90396 R4 2.92103 -0.00046 0.00245 -0.00119 0.00126 2.92229 R5 2.69122 -0.00080 -0.00687 -0.00512 -0.01220 2.67902 R6 2.52493 0.00330 -0.00442 0.00391 -0.00041 2.52451 R7 2.68712 0.00632 -0.01363 0.00986 -0.00410 2.68302 R8 2.77477 0.00359 -0.00169 0.00852 0.00684 2.78161 R9 2.53013 0.00464 -0.00245 0.00719 0.00466 2.53479 R10 2.79932 0.00722 -0.00033 0.01762 0.01729 2.81662 R11 2.49587 0.00779 0.00093 0.01277 0.01395 2.50982 R12 2.52107 0.00271 -0.00702 0.00313 -0.00358 2.51749 R13 2.66394 -0.00097 -0.00998 -0.00767 -0.01765 2.64629 R14 3.31870 -0.00339 -0.00637 -0.02006 -0.02643 3.29228 R15 2.79215 -0.00061 -0.01001 -0.00458 -0.01459 2.77756 R16 2.77747 -0.00554 -0.00385 -0.01490 -0.01875 2.75872 R17 2.76892 -0.00326 -0.00298 -0.00697 -0.00994 2.75897 R18 3.40639 -0.00132 0.00544 -0.00298 0.00245 3.40885 R19 2.06843 -0.00111 0.00363 -0.00295 0.00068 2.06911 R20 2.06199 -0.00036 0.00070 -0.00120 -0.00051 2.06149 R21 2.06113 -0.00063 -0.00040 -0.00246 -0.00286 2.05827 R22 2.07108 -0.00036 0.00175 -0.00079 0.00096 2.07204 R23 2.06135 -0.00102 0.00390 -0.00285 0.00104 2.06239 R24 2.05899 -0.00151 0.00170 -0.00424 -0.00254 2.05644 R25 2.65713 0.00369 -0.00443 0.00635 0.00192 2.65905 R26 2.65092 0.00414 -0.00737 0.00658 -0.00080 2.65012 R27 2.62021 0.00368 -0.00342 0.00657 0.00315 2.62336 R28 2.04946 -0.00030 0.00082 -0.00066 0.00016 2.04962 R29 2.62180 0.00371 -0.00564 0.00585 0.00021 2.62201 R30 2.05134 -0.00022 0.00130 -0.00057 0.00073 2.05207 R31 2.61826 0.00344 -0.00596 0.00523 -0.00073 2.61753 R32 2.54227 0.00214 0.00108 0.00472 0.00580 2.54807 R33 2.62623 0.00372 -0.00329 0.00687 0.00358 2.62981 R34 2.05090 -0.00022 0.00128 -0.00057 0.00071 2.05161 R35 2.04753 -0.00030 0.00156 -0.00097 0.00059 2.04812 R36 2.53594 0.00048 -0.00118 0.00007 -0.00111 2.53482 R37 2.05534 -0.00066 0.00023 -0.00262 -0.00239 2.05295 R38 2.87089 -0.00025 -0.00305 -0.00203 -0.00508 2.86581 R39 2.04950 0.00095 -0.00113 0.00333 0.00220 2.05171 R40 2.07960 0.00034 0.00338 0.00223 0.00561 2.08521 R41 2.68079 0.00083 -0.00342 0.00099 -0.00242 2.67837 R42 2.92527 0.00163 -0.00116 0.00662 0.00546 2.93073 R43 1.83524 0.00309 -0.00066 0.00631 0.00564 1.84088 R44 2.88939 0.00033 0.00146 0.00187 0.00332 2.89272 R45 2.07655 -0.00049 0.00150 -0.00143 0.00007 2.07662 R46 2.07556 -0.00069 0.00073 -0.00238 -0.00166 2.07390 R47 2.70428 0.00102 0.00057 0.00342 0.00399 2.70827 R48 2.90212 -0.00015 -0.00075 -0.00103 -0.00177 2.90034 R49 2.07887 -0.00034 0.00059 -0.00121 -0.00062 2.07826 R50 1.83830 0.00205 -0.00098 0.00412 0.00314 1.84144 R51 2.85932 0.00018 0.00060 0.00088 0.00148 2.86080 R52 2.07556 -0.00038 0.00163 -0.00092 0.00071 2.07627 R53 2.07428 -0.00049 0.00117 -0.00152 -0.00035 2.07394 R54 2.54851 0.00021 -0.00203 -0.00043 -0.00246 2.54605 R55 2.29776 0.00207 -0.00062 0.00227 0.00165 2.29941 R56 1.84417 0.00069 -0.00092 0.00119 0.00027 1.84444 R57 2.06662 -0.00079 0.00128 -0.00257 -0.00129 2.06534 R58 2.07359 -0.00065 0.00141 -0.00198 -0.00057 2.07302 R59 2.06928 -0.00021 0.00155 -0.00033 0.00123 2.07050 R60 2.06298 0.00078 0.00058 0.00314 0.00372 2.06670 R61 2.07260 -0.00054 0.00177 -0.00149 0.00028 2.07288 R62 2.07283 -0.00051 0.00136 -0.00153 -0.00017 2.07266 A1 1.89216 0.00021 -0.00399 -0.00524 -0.00943 1.88273 A2 1.96872 0.00080 -0.00006 0.01213 0.01208 1.98080 A3 1.92220 -0.00147 0.00152 -0.00827 -0.00694 1.91526 A4 1.85832 -0.00027 0.00476 0.00418 0.00904 1.86736 A5 1.90746 -0.00069 -0.00001 -0.01652 -0.01665 1.89080 A6 1.91311 0.00142 -0.00216 0.01290 0.01076 1.92387 A7 2.17732 -0.00674 0.00629 -0.03249 -0.02462 2.15271 A8 1.98148 0.00587 -0.00867 0.02687 0.01984 2.00132 A9 2.12332 0.00085 0.00241 0.00506 0.00420 2.12752 A10 2.00225 0.00105 0.00209 0.00586 0.00405 2.00630 A11 2.22424 -0.00914 0.01028 -0.04383 -0.03174 2.19250 A12 2.05524 0.00804 -0.01230 0.03630 0.02562 2.08086 A13 2.11756 -0.00128 0.00833 -0.00082 0.00386 2.12142 A14 2.18654 0.00266 -0.00703 0.01250 0.00726 2.19380 A15 1.97825 -0.00137 -0.00130 -0.01123 -0.01072 1.96753 A16 2.05265 0.00068 0.00651 0.00833 0.01028 2.06293 A17 2.19633 -0.00236 -0.00666 -0.00463 -0.01479 2.18154 A18 2.05049 0.00083 0.01125 0.00127 0.01304 2.06353 A19 2.02990 0.00183 -0.00593 0.01258 0.00716 2.03706 A20 2.04478 0.00187 0.00982 0.01051 0.01623 2.06101 A21 2.06834 -0.00233 0.02741 -0.00744 0.01731 2.08565 A22 2.05025 0.00025 -0.00123 0.01159 0.00683 2.05707 A23 2.00391 0.00285 0.00808 0.02406 0.02930 2.03321 A24 1.80398 0.00367 -0.01251 0.03207 0.01962 1.82360 A25 1.95476 -0.00211 -0.01144 -0.02328 -0.03485 1.91992 A26 1.75306 0.00272 0.01693 0.02251 0.03953 1.79260 A27 2.10627 -0.00088 0.00802 -0.00636 0.00145 2.10772 A28 1.89990 -0.00212 -0.00445 -0.01048 -0.01531 1.88459 A29 1.91129 -0.00048 0.00462 -0.00767 -0.00267 1.90862 A30 1.87098 -0.00065 0.01200 -0.00305 0.00901 1.87999 A31 1.89335 -0.00121 -0.00553 -0.01028 -0.01586 1.87749 A32 1.88493 -0.00066 -0.00824 -0.00472 -0.01300 1.87193 A33 1.93472 0.00053 -0.00263 0.00039 -0.00220 1.93252 A34 1.93082 0.00079 -0.00214 0.00655 0.00449 1.93532 A35 1.94636 0.00106 0.00648 0.01003 0.01636 1.96272 A36 1.95408 0.00013 -0.00390 -0.00107 -0.00498 1.94910 A37 1.87317 0.00115 -0.00042 0.00906 0.00863 1.88180 A38 1.88530 0.00114 -0.00555 0.00457 -0.00100 1.88430 A39 1.90392 -0.00082 -0.00241 -0.00702 -0.00944 1.89448 A40 1.91868 -0.00069 0.00647 -0.00248 0.00397 1.92264 A41 1.92836 -0.00086 0.00584 -0.00275 0.00307 1.93142 A42 2.06909 -0.00044 0.00242 -0.00402 -0.00159 2.06750 A43 2.15231 0.00146 -0.00386 0.00722 0.00336 2.15567 A44 2.06022 -0.00102 0.00171 -0.00364 -0.00196 2.05826 A45 2.11787 0.00055 -0.00106 0.00212 0.00103 2.11890 A46 2.06544 0.00031 -0.00243 0.00148 -0.00094 2.06450 A47 2.09943 -0.00085 0.00346 -0.00360 -0.00014 2.09929 A48 2.07251 0.00018 -0.00076 0.00000 -0.00077 2.07174 A49 2.12176 -0.00001 0.00269 0.00137 0.00406 2.12583 A50 2.08890 -0.00017 -0.00193 -0.00138 -0.00331 2.08560 A51 2.12551 -0.00036 0.00155 -0.00058 0.00096 2.12647 A52 2.07934 0.00009 -0.00072 -0.00016 -0.00088 2.07846 A53 2.07832 0.00027 -0.00080 0.00073 -0.00007 2.07824 A54 2.07465 0.00002 -0.00062 -0.00046 -0.00110 2.07355 A55 2.08993 -0.00004 -0.00152 -0.00061 -0.00215 2.08778 A56 2.11856 0.00002 0.00220 0.00111 0.00329 2.12186 A57 2.11527 0.00064 -0.00053 0.00255 0.00198 2.11726 A58 2.09531 -0.00002 -0.00363 -0.00044 -0.00408 2.09123 A59 2.07086 -0.00062 0.00437 -0.00176 0.00260 2.07346 A60 2.31574 -0.00306 0.00677 -0.01728 -0.01054 2.30520 A61 1.96108 0.00323 -0.00746 0.01839 0.01090 1.97198 A62 2.00552 -0.00019 0.00085 -0.00173 -0.00091 2.00460 A63 2.13872 0.00061 -0.00286 0.00230 -0.00059 2.13813 A64 2.14044 -0.00033 0.00394 -0.00112 0.00279 2.14323 A65 2.00358 -0.00027 -0.00085 -0.00106 -0.00194 2.00164 A66 1.87189 0.00021 -0.00016 0.00121 0.00109 1.87298 A67 1.98636 -0.00128 -0.00209 -0.01174 -0.01386 1.97250 A68 1.92680 0.00012 0.00117 -0.00325 -0.00215 1.92464 A69 1.83711 0.00084 0.00760 0.01658 0.02422 1.86133 A70 1.87931 -0.00057 -0.00307 -0.00361 -0.00670 1.87261 A71 1.95512 0.00071 -0.00312 0.00212 -0.00109 1.95403 A72 1.88299 0.00143 -0.00453 0.00849 0.00396 1.88696 A73 1.98111 0.00040 -0.00715 -0.00012 -0.00729 1.97382 A74 1.91683 -0.00027 -0.00086 -0.00060 -0.00152 1.91532 A75 1.89654 0.00033 0.00356 0.00392 0.00750 1.90404 A76 1.86640 0.00006 -0.00139 0.00100 -0.00044 1.86596 A77 1.93915 -0.00070 0.00529 -0.00593 -0.00061 1.93854 A78 1.85987 0.00015 0.00092 0.00179 0.00271 1.86258 A79 1.85476 -0.00033 -0.00134 -0.00222 -0.00360 1.85117 A80 1.95777 0.00033 0.00162 0.00509 0.00668 1.96445 A81 1.91945 -0.00002 0.00064 0.00001 0.00058 1.92003 A82 1.91503 0.00038 0.00045 0.00391 0.00437 1.91940 A83 1.92406 -0.00044 -0.00286 -0.01029 -0.01316 1.91090 A84 1.89285 0.00006 0.00137 0.00308 0.00443 1.89728 A85 1.84609 0.00024 -0.00088 0.00091 0.00003 1.84612 A86 1.95023 0.00047 -0.00073 0.00233 0.00160 1.95182 A87 1.92562 -0.00002 0.00137 0.00049 0.00186 1.92748 A88 1.94787 -0.00043 0.00069 -0.00338 -0.00269 1.94518 A89 1.88559 -0.00026 -0.00212 -0.00202 -0.00414 1.88145 A90 1.88940 0.00013 0.00253 0.00292 0.00545 1.89485 A91 1.86181 0.00011 -0.00187 -0.00041 -0.00227 1.85954 A92 1.95705 0.00042 0.00062 0.00212 0.00273 1.95978 A93 2.19227 -0.00055 -0.00149 -0.00303 -0.00453 2.18775 A94 2.13386 0.00014 0.00088 0.00091 0.00178 2.13565 A95 1.85900 0.00034 -0.00087 0.00232 0.00144 1.86044 A96 1.94473 0.00008 -0.00327 0.00000 -0.00328 1.94146 A97 1.90512 0.00004 0.00279 0.00068 0.00348 1.90860 A98 1.94856 0.00017 -0.00131 0.00052 -0.00080 1.94776 A99 1.89366 -0.00002 0.00163 0.00083 0.00247 1.89613 A100 1.87881 -0.00009 -0.00098 -0.00021 -0.00121 1.87759 A101 1.89141 -0.00020 0.00131 -0.00187 -0.00057 1.89084 A102 1.97056 -0.00107 -0.00102 -0.01018 -0.01120 1.95936 A103 1.91557 0.00061 -0.00131 0.00435 0.00304 1.91861 A104 1.91448 0.00020 -0.00048 0.00223 0.00174 1.91623 A105 1.89100 0.00005 0.00194 -0.00032 0.00162 1.89262 A106 1.88917 0.00030 0.00265 0.00191 0.00456 1.89372 A107 1.88072 -0.00006 -0.00176 0.00248 0.00070 1.88142 D1 0.84187 -0.00103 -0.04803 -0.03972 -0.08776 0.75411 D2 -2.34882 -0.00138 -0.04706 -0.05232 -0.09929 -2.44811 D3 2.89534 -0.00076 -0.04475 -0.03071 -0.07552 2.81982 D4 -0.29535 -0.00111 -0.04378 -0.04331 -0.08705 -0.38240 D5 -1.24432 0.00056 -0.04648 -0.01152 -0.05809 -1.30240 D6 1.84818 0.00021 -0.04551 -0.02412 -0.06962 1.77857 D7 1.07546 -0.00011 0.00363 0.01340 0.01706 1.09252 D8 -3.11666 -0.00006 0.00544 0.01487 0.02034 -3.09632 D9 -1.02598 -0.00018 0.00808 0.01331 0.02141 -1.00457 D10 -3.13445 0.00042 0.00177 0.01656 0.01834 -3.11611 D11 -1.04337 0.00047 0.00358 0.01804 0.02162 -1.02176 D12 1.04730 0.00036 0.00622 0.01647 0.02269 1.06999 D13 -1.07314 0.00019 0.00330 0.00612 0.00939 -1.06375 D14 1.01793 0.00025 0.00511 0.00759 0.01267 1.03060 D15 3.10861 0.00013 0.00775 0.00603 0.01374 3.12235 D16 0.95757 -0.00057 -0.00031 -0.00445 -0.00471 0.95286 D17 3.06913 -0.00079 0.00056 -0.00862 -0.00801 3.06113 D18 -1.15089 -0.00038 -0.00267 -0.00166 -0.00426 -1.15516 D19 -1.11929 0.00049 0.00366 0.01708 0.02067 -1.09862 D20 0.99227 0.00026 0.00453 0.01291 0.01737 1.00965 D21 3.05543 0.00068 0.00131 0.01987 0.02111 3.07655 D22 3.13341 0.00041 -0.00084 0.01417 0.01334 -3.13644 D23 -1.03821 0.00018 0.00003 0.01000 0.01004 -1.02817 D24 1.02495 0.00060 -0.00319 0.01696 0.01378 1.03873 D25 3.09109 0.00135 0.02640 0.03189 0.05807 -3.13403 D26 0.00921 0.00199 0.02547 0.06485 0.08970 0.09891 D27 0.00238 0.00162 0.02564 0.04501 0.07008 0.07246 D28 -3.07950 0.00226 0.02472 0.07797 0.10172 -2.97779 D29 -2.92329 -0.00261 -0.05822 -0.08902 -0.14791 -3.07120 D30 0.17092 -0.00320 -0.05714 -0.10240 -0.16018 0.01074 D31 -0.18988 0.00166 0.04461 0.04887 0.09327 -0.09661 D32 2.90490 0.00185 0.04454 0.06156 0.10621 3.01111 D33 2.89814 0.00048 0.04624 0.01648 0.06177 2.95991 D34 -0.29026 0.00067 0.04618 0.02918 0.07471 -0.21555 D35 -0.37848 -0.00146 -0.03048 -0.05314 -0.08370 -0.46218 D36 2.71549 -0.00202 -0.02637 -0.07050 -0.09701 2.61848 D37 2.82441 -0.00057 -0.03191 -0.01830 -0.05009 2.77433 D38 -0.36481 -0.00113 -0.02781 -0.03567 -0.06339 -0.42820 D39 0.19259 -0.00277 -0.07769 -0.07796 -0.15595 0.03664 D40 -2.90739 -0.00305 -0.07745 -0.08981 -0.16775 -3.07514 D41 2.73959 -0.00408 -0.06326 -0.14444 -0.20773 2.53186 D42 -0.46322 -0.00435 -0.05830 -0.15311 -0.21145 -0.67467 D43 -0.44556 -0.00391 -0.06307 -0.13244 -0.19547 -0.64103 D44 2.63482 -0.00418 -0.05811 -0.14111 -0.19920 2.43563 D45 -0.00086 0.00035 0.04490 0.01409 0.05924 0.05838 D46 3.01382 0.00342 0.02995 0.10520 0.13505 -3.13432 D47 -0.18157 0.00254 0.02345 0.07598 0.09934 -0.08223 D48 3.08561 -0.00044 0.03738 -0.01346 0.02416 3.10977 D49 0.50026 -0.00264 0.02910 -0.08381 -0.05478 0.44548 D50 3.03365 -0.00035 0.08402 -0.02769 0.05604 3.08968 D51 -2.75604 -0.00016 0.01542 -0.00265 0.01306 -2.74298 D52 -0.22265 0.00213 0.07034 0.05347 0.12388 -0.09878 D53 2.90723 0.00098 0.09873 0.00688 0.10624 3.01347 D54 0.61350 0.00078 0.10622 0.00664 0.11334 0.72684 D55 -1.41368 0.00071 0.09615 0.01271 0.11004 -1.30364 D56 0.35827 -0.00043 0.04927 -0.04396 0.00440 0.36267 D57 -1.93546 -0.00064 0.05676 -0.04420 0.01150 -1.92396 D58 2.32054 -0.00070 0.04668 -0.03814 0.00821 2.32875 D59 -1.14384 -0.00011 -0.02957 -0.01576 -0.04508 -1.18892 D60 0.94493 -0.00030 -0.03514 -0.01920 -0.05410 0.89083 D61 3.02438 -0.00008 -0.03145 -0.01505 -0.04625 2.97813 D62 1.41155 0.00036 0.03114 0.02770 0.05860 1.47015 D63 -2.78287 0.00017 0.02558 0.02425 0.04958 -2.73328 D64 -0.70341 0.00039 0.02926 0.02841 0.05743 -0.64599 D65 3.01226 -0.00147 0.01233 -0.00051 0.01197 3.02423 D66 -1.18077 -0.00187 0.01298 -0.00739 0.00568 -1.17509 D67 0.93129 -0.00169 0.01263 -0.00405 0.00881 0.94010 D68 -1.38363 0.00307 0.00442 0.04101 0.04531 -1.33831 D69 0.70652 0.00266 0.00506 0.03413 0.03903 0.74555 D70 2.81858 0.00285 0.00471 0.03747 0.04215 2.86073 D71 0.95284 -0.00025 0.01522 0.01767 0.03283 0.98567 D72 3.04299 -0.00065 0.01586 0.01079 0.02654 3.06953 D73 -1.12813 -0.00046 0.01551 0.01414 0.02967 -1.09847 D74 3.11058 -0.00014 -0.00424 -0.00637 -0.01059 3.09999 D75 -0.06339 -0.00017 -0.00540 -0.00654 -0.01192 -0.07531 D76 0.02694 0.00003 -0.00871 0.00145 -0.00727 0.01967 D77 3.13616 -0.00001 -0.00987 0.00128 -0.00860 3.12756 D78 -3.09947 0.00025 0.00481 0.00833 0.01317 -3.08631 D79 -0.02215 0.00043 0.00861 0.01472 0.02332 0.00117 D80 -0.01880 0.00000 0.00978 -0.00032 0.00947 -0.00933 D81 3.05852 0.00019 0.01357 0.00608 0.01962 3.07814 D82 -0.01316 -0.00007 0.00223 -0.00233 -0.00009 -0.01326 D83 3.12385 -0.00009 0.00047 -0.00267 -0.00220 3.12164 D84 -3.12176 -0.00006 0.00352 -0.00225 0.00128 -3.12048 D85 0.01525 -0.00007 0.00176 -0.00259 -0.00083 0.01442 D86 -0.00957 0.00006 0.00356 0.00204 0.00560 -0.00398 D87 3.13909 0.00009 -0.00058 0.00297 0.00239 3.14149 D88 3.13651 0.00008 0.00528 0.00236 0.00764 -3.13903 D89 0.00200 0.00010 0.00115 0.00329 0.00443 0.00643 D90 0.01744 -0.00004 -0.00249 -0.00095 -0.00346 0.01398 D91 -3.11363 -0.00013 -0.00656 -0.00432 -0.01087 -3.12451 D92 -3.13122 -0.00007 0.00164 -0.00189 -0.00026 -3.13149 D93 0.02089 -0.00016 -0.00243 -0.00525 -0.00767 0.01321 D94 -0.00276 0.00001 -0.00437 0.00010 -0.00427 -0.00703 D95 -3.08096 -0.00019 -0.00780 -0.00625 -0.01408 -3.09504 D96 3.12813 0.00011 -0.00027 0.00351 0.00326 3.13139 D97 0.04993 -0.00010 -0.00370 -0.00284 -0.00655 0.04338 D98 3.13494 0.00007 0.00509 0.00182 0.00691 -3.14134 D99 -0.04033 0.00017 0.01259 0.00629 0.01892 -0.02141 D100 0.04191 0.00057 0.00110 0.01912 0.02017 0.06208 D101 -3.13335 0.00067 0.00860 0.02359 0.03218 -3.10118 D102 -2.54794 0.00131 0.04318 0.09779 0.14096 -2.40698 D103 -0.52350 0.00175 0.05124 0.11235 0.16354 -0.35996 D104 1.69243 0.00180 0.04631 0.10315 0.14948 1.84191 D105 0.62489 0.00122 0.03610 0.09365 0.12976 0.75465 D106 2.64933 0.00167 0.04416 0.10821 0.15235 2.80168 D107 -1.41793 0.00171 0.03923 0.09901 0.13829 -1.27964 D108 1.76591 0.00183 0.05073 0.08292 0.13371 1.89962 D109 -2.47257 0.00194 0.05425 0.08867 0.14286 -2.32971 D110 -0.43519 0.00212 0.05350 0.09523 0.14873 -0.28647 D111 -2.87593 0.00029 0.01850 0.00897 0.02747 -2.84847 D112 -0.78783 0.00044 0.01129 0.00975 0.02106 -0.76677 D113 1.24038 0.00067 0.01393 0.01380 0.02775 1.26813 D114 1.36904 0.00030 0.01982 0.01137 0.03117 1.40020 D115 -2.82605 0.00045 0.01261 0.01215 0.02476 -2.80129 D116 -0.79784 0.00068 0.01525 0.01620 0.03145 -0.76639 D117 -0.64276 -0.00076 0.01417 -0.00765 0.00651 -0.63625 D118 1.44534 -0.00061 0.00697 -0.00687 0.00011 1.44545 D119 -2.80963 -0.00038 0.00961 -0.00282 0.00680 -2.80283 D120 1.34870 -0.00038 0.00502 -0.00279 0.00224 1.35095 D121 -2.84175 0.00007 0.00564 0.00347 0.00911 -2.83263 D122 -0.73367 0.00035 0.00888 0.01077 0.01966 -0.71401 D123 -0.76790 -0.00033 0.01160 -0.00266 0.00893 -0.75898 D124 1.32483 0.00011 0.01221 0.00360 0.01579 1.34063 D125 -2.85028 0.00039 0.01545 0.01090 0.02634 -2.82394 D126 -2.79090 -0.00018 0.00852 -0.00226 0.00626 -2.78464 D127 -0.69817 0.00026 0.00914 0.00400 0.01313 -0.68504 D128 1.40991 0.00054 0.01238 0.01130 0.02368 1.43358 D129 -2.95497 -0.00032 -0.01789 -0.02353 -0.04145 -2.99642 D130 1.20792 -0.00073 -0.01928 -0.03051 -0.04979 1.15813 D131 -0.87561 -0.00078 -0.01947 -0.03037 -0.04981 -0.92542 D132 -3.08507 0.00018 0.00163 0.00715 0.00879 -3.07628 D133 -0.98696 0.00015 -0.00059 0.00647 0.00588 -0.98109 D134 1.07974 -0.00001 -0.00160 0.00414 0.00254 1.08228 D135 -1.02783 0.00023 0.00126 0.01009 0.01135 -1.01647 D136 1.07028 0.00019 -0.00097 0.00941 0.00844 1.07872 D137 3.13699 0.00004 -0.00197 0.00707 0.00511 -3.14109 D138 1.07474 -0.00004 -0.00113 0.00176 0.00063 1.07537 D139 -3.11034 -0.00008 -0.00336 0.00108 -0.00228 -3.11262 D140 -1.04363 -0.00023 -0.00436 -0.00126 -0.00562 -1.04925 D141 -3.02260 0.00026 0.00024 0.01360 0.01384 -3.00876 D142 0.11946 0.00030 0.00321 0.01547 0.01868 0.13814 D143 1.13918 0.00017 0.00041 0.01288 0.01329 1.15247 D144 -2.00194 0.00021 0.00338 0.01475 0.01813 -1.98381 D145 -0.87073 0.00011 0.00239 0.01290 0.01530 -0.85543 D146 2.27133 0.00015 0.00536 0.01477 0.02014 2.29147 D147 -3.12920 0.00005 0.00338 0.00205 0.00545 -3.12375 D148 0.01194 0.00001 0.00054 0.00025 0.00078 0.01272 Item Value Threshold Converged? Maximum Force 0.009141 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.852542 0.001800 NO RMS Displacement 0.179375 0.001200 NO Predicted change in Energy=-9.044055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.923694 -3.513740 -0.118140 2 6 0 1.472284 -2.087964 -0.169835 3 6 0 0.673608 -0.937364 0.049359 4 6 0 1.364266 0.299084 -0.050600 5 7 0 2.693494 0.348505 -0.223628 6 6 0 3.353841 -0.797630 -0.343101 7 7 0 2.790794 -2.004739 -0.368013 8 7 0 4.742706 -0.747142 -0.514872 9 16 0 5.630891 0.629616 0.077511 10 8 0 7.032816 0.266542 -0.106754 11 8 0 5.127336 1.021429 1.390702 12 6 0 5.224901 1.911217 -1.125265 13 1 0 5.647615 2.854054 -0.763004 14 1 0 5.676903 1.625582 -2.076134 15 1 0 4.138703 1.968931 -1.181634 16 6 0 5.473623 -2.020712 -0.579290 17 1 0 5.464209 -2.542284 0.385145 18 1 0 4.979969 -2.651991 -1.320156 19 1 0 6.497291 -1.805365 -0.879218 20 6 0 0.736593 1.650658 -0.021646 21 6 0 1.438960 2.703099 0.593987 22 6 0 0.934096 3.996126 0.612851 23 6 0 -0.282600 4.245506 -0.005726 24 6 0 -0.998182 3.243992 -0.640956 25 6 0 -0.485286 1.950318 -0.641240 26 1 0 -1.022959 1.175586 -1.175430 27 1 0 -1.939031 3.482575 -1.127324 28 9 0 -0.780279 5.498604 0.008028 29 1 0 1.461906 4.809446 1.101856 30 1 0 2.378150 2.475460 1.086420 31 6 0 -0.737933 -0.940389 0.466755 32 6 0 -1.720481 -1.839567 0.307528 33 6 0 -3.124054 -1.615200 0.836189 34 1 0 -3.464994 -2.567497 1.277188 35 8 0 -3.178780 -0.646643 1.869500 36 1 0 -3.610333 0.151192 1.514256 37 6 0 -4.089249 -1.275112 -0.329125 38 6 0 -5.401655 -0.644305 0.142999 39 8 0 -5.097007 0.722006 0.450109 40 1 0 -5.896297 1.082553 0.875186 41 6 0 -6.503108 -0.708817 -0.923881 42 6 0 -7.763832 -0.001097 -0.474973 43 8 0 -8.788000 -0.190408 -1.329657 44 1 0 -9.545647 0.310386 -0.972137 45 8 0 -7.872058 0.673169 0.532121 46 1 0 -6.164150 -0.233150 -1.854484 47 1 0 -6.756096 -1.746228 -1.177335 48 1 0 -5.758939 -1.153330 1.050041 49 1 0 -3.613021 -0.552874 -1.006738 50 1 0 -4.276735 -2.182963 -0.916557 51 1 0 -1.580875 -2.775049 -0.225541 52 1 0 -1.008285 -0.067926 1.054908 53 1 0 -0.035124 -3.524261 -0.646860 54 6 0 1.829580 -4.544104 -0.810378 55 1 0 2.803282 -4.609097 -0.318268 56 1 0 1.351752 -5.530893 -0.773963 57 1 0 2.006062 -4.285097 -1.860257 58 6 0 0.673231 -3.923935 1.351689 59 1 0 0.026464 -3.214382 1.875427 60 1 0 0.203190 -4.914356 1.388544 61 1 0 1.628050 -3.985837 1.887849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1836445 0.0544703 0.0439709 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3634.5469299103 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.18D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.010473 -0.000404 0.012937 Ang= 1.91 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76135401 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000005585 -0.000087738 -0.000444917 2 6 -0.002139407 0.000741138 -0.004197422 3 6 0.002906721 -0.001108773 -0.000528215 4 6 -0.004333218 -0.001237746 0.001983623 5 7 -0.001478755 -0.001511950 0.004832258 6 6 0.002900951 0.000306170 -0.000140146 7 7 -0.001858676 0.000340100 -0.004605646 8 7 0.001533160 0.001406484 0.002109582 9 16 0.003092620 -0.006560411 -0.000199344 10 8 -0.004984000 0.003190940 -0.000338079 11 8 0.002143446 0.003075658 0.001235780 12 6 0.000638148 -0.000120167 -0.000996149 13 1 -0.000849069 0.001036807 -0.002430342 14 1 0.000581524 -0.000642446 0.000253245 15 1 0.000081598 -0.000863224 0.000663891 16 6 -0.001273582 -0.001318711 0.000040557 17 1 -0.000711949 -0.000368355 0.000345000 18 1 -0.001035783 0.000925729 0.000641145 19 1 -0.000439363 0.000422228 -0.001038832 20 6 0.002405464 0.002251384 0.000261377 21 6 -0.000921272 0.003547298 -0.003382759 22 6 -0.000610215 0.002565803 0.002426755 23 6 0.001530166 -0.000279139 0.002485856 24 6 0.002374523 -0.002833070 -0.000825321 25 6 -0.002032881 -0.002896550 -0.003059528 26 1 0.001091707 0.000343717 -0.001648686 27 1 -0.000480796 0.000202763 -0.000277250 28 9 -0.000002301 -0.000120803 0.000201008 29 1 -0.000199368 -0.000000564 -0.000672905 30 1 -0.001060776 -0.000139784 0.001235770 31 6 0.000841377 0.002542043 0.001088622 32 6 0.002082824 -0.000787255 0.001567223 33 6 0.000904312 0.000434252 -0.001346692 34 1 0.000733353 0.000685682 0.000798771 35 8 -0.003404929 0.001147413 0.000626154 36 1 0.001841909 -0.000892129 0.000935385 37 6 -0.001322552 -0.001537425 0.000911593 38 6 -0.000097817 -0.002157467 -0.001888507 39 8 -0.001156381 0.001600253 0.000166390 40 1 0.001358210 -0.000348586 0.000270456 41 6 0.000274669 -0.000295181 0.000146590 42 6 -0.001430464 -0.000939600 -0.000892588 43 8 -0.000209592 0.000127652 -0.000402018 44 1 0.000605668 -0.000123985 0.000147875 45 8 0.000918919 0.000723115 0.000923446 46 1 0.000005439 0.000638857 -0.000044962 47 1 0.000160265 0.000244053 0.000447455 48 1 -0.000229613 -0.000145011 -0.000383643 49 1 0.000267794 0.000366990 -0.000583763 50 1 0.000743580 0.000346121 -0.000051032 51 1 0.002131793 -0.002392811 0.001801453 52 1 0.001759192 -0.001130974 0.000978046 53 1 -0.002539054 0.001170822 -0.000292231 54 6 0.000220870 -0.000141882 0.001750838 55 1 -0.000028973 0.000000054 -0.000336474 56 1 -0.000190320 -0.000030948 0.000656406 57 1 0.000166141 0.000208853 -0.000152660 58 6 -0.001239621 0.000361130 -0.000731399 59 1 -0.000773544 0.000011927 -0.000749939 60 1 0.000215755 0.000286941 0.000456836 61 1 0.000527762 -0.000239691 0.000252063 ------------------------------------------------------------------- Cartesian Forces: Max 0.006560411 RMS 0.001571308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016061173 RMS 0.002084638 Search for a local minimum. Step number 7 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.79D-03 DEPred=-9.04D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-01 DXNew= 3.5614D+00 2.5566D+00 Trust test= 7.51D-01 RLast= 8.52D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00236 0.00260 Eigenvalues --- 0.00425 0.00493 0.00523 0.00555 0.00599 Eigenvalues --- 0.01001 0.01115 0.01179 0.01514 0.01533 Eigenvalues --- 0.01573 0.01779 0.01821 0.02122 0.02431 Eigenvalues --- 0.02659 0.02690 0.02719 0.02728 0.02735 Eigenvalues --- 0.02758 0.02780 0.02794 0.02821 0.02831 Eigenvalues --- 0.02867 0.02873 0.02882 0.02886 0.02898 Eigenvalues --- 0.03007 0.03243 0.03404 0.03508 0.03781 Eigenvalues --- 0.04062 0.04205 0.04666 0.04757 0.04811 Eigenvalues --- 0.04933 0.05220 0.05340 0.05386 0.05488 Eigenvalues --- 0.05576 0.05649 0.05668 0.06236 0.06274 Eigenvalues --- 0.07408 0.07615 0.07778 0.07982 0.08343 Eigenvalues --- 0.08988 0.09348 0.09551 0.12174 0.12235 Eigenvalues --- 0.12756 0.15817 0.15925 0.15985 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16035 Eigenvalues --- 0.16070 0.16181 0.16513 0.16706 0.17812 Eigenvalues --- 0.17966 0.18351 0.19548 0.20695 0.21882 Eigenvalues --- 0.21907 0.21993 0.22000 0.22193 0.22886 Eigenvalues --- 0.23007 0.23804 0.24020 0.24368 0.24664 Eigenvalues --- 0.24894 0.24936 0.24957 0.24968 0.25000 Eigenvalues --- 0.25000 0.25000 0.25089 0.26914 0.27966 Eigenvalues --- 0.28469 0.28492 0.28513 0.28641 0.28734 Eigenvalues --- 0.29738 0.30486 0.30741 0.30782 0.31002 Eigenvalues --- 0.31686 0.31873 0.32025 0.32035 0.32048 Eigenvalues --- 0.32056 0.32062 0.32073 0.32097 0.32105 Eigenvalues --- 0.32121 0.32143 0.32174 0.32225 0.32295 Eigenvalues --- 0.32336 0.32354 0.32399 0.32425 0.33193 Eigenvalues --- 0.33202 0.33406 0.33659 0.33750 0.34269 Eigenvalues --- 0.39293 0.43203 0.43565 0.44123 0.46405 Eigenvalues --- 0.47874 0.49942 0.50050 0.50226 0.51750 Eigenvalues --- 0.53059 0.53873 0.54986 0.55752 0.56283 Eigenvalues --- 0.56332 0.56504 0.57319 0.58235 0.59496 Eigenvalues --- 0.59569 0.61188 0.70703 0.72186 0.75798 Eigenvalues --- 0.78558 1.01549 RFO step: Lambda=-6.45227019D-03 EMin= 2.29679861D-03 Quartic linear search produced a step of 0.02645. Iteration 1 RMS(Cart)= 0.13304302 RMS(Int)= 0.00213761 Iteration 2 RMS(Cart)= 0.00641470 RMS(Int)= 0.00012817 Iteration 3 RMS(Cart)= 0.00001590 RMS(Int)= 0.00012803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88854 -0.00107 0.00008 -0.00184 -0.00176 2.88678 R2 2.06922 -0.00241 -0.00005 -0.00709 -0.00714 2.06208 R3 2.90396 -0.00110 -0.00003 -0.00382 -0.00385 2.90011 R4 2.92229 0.00007 0.00003 0.00051 0.00055 2.92284 R5 2.67902 0.00965 -0.00032 0.01238 0.01203 2.69105 R6 2.52451 0.00212 -0.00001 0.00357 0.00360 2.52811 R7 2.68302 0.00072 -0.00011 0.00134 0.00117 2.68418 R8 2.78161 0.00566 0.00018 0.01292 0.01310 2.79471 R9 2.53479 -0.00072 0.00012 0.00162 0.00170 2.53649 R10 2.81662 -0.00175 0.00046 0.00530 0.00575 2.82237 R11 2.50982 0.00088 0.00037 0.00674 0.00714 2.51696 R12 2.51749 0.00344 -0.00009 0.00359 0.00356 2.52106 R13 2.64629 0.00126 -0.00047 -0.00376 -0.00423 2.64206 R14 3.29228 -0.00209 -0.00070 -0.01693 -0.01763 3.27464 R15 2.77756 0.00222 -0.00039 -0.00008 -0.00047 2.77709 R16 2.75872 0.00565 -0.00050 0.00924 0.00875 2.76747 R17 2.75897 0.00380 -0.00026 0.00722 0.00696 2.76593 R18 3.40885 -0.00133 0.00006 -0.00346 -0.00339 3.40546 R19 2.06911 -0.00164 0.00002 -0.00455 -0.00453 2.06458 R20 2.06149 -0.00005 -0.00001 -0.00057 -0.00058 2.06090 R21 2.05827 0.00036 -0.00008 -0.00032 -0.00040 2.05787 R22 2.07204 -0.00065 0.00003 -0.00166 -0.00163 2.07041 R23 2.06239 -0.00115 0.00003 -0.00320 -0.00317 2.05922 R24 2.05644 0.00003 -0.00007 -0.00098 -0.00104 2.05540 R25 2.65905 0.00122 0.00005 0.00335 0.00341 2.66247 R26 2.65012 0.00145 -0.00002 0.00287 0.00287 2.65299 R27 2.62336 0.00234 0.00008 0.00555 0.00562 2.62898 R28 2.04962 0.00049 0.00000 0.00110 0.00110 2.05072 R29 2.62201 0.00413 0.00001 0.00743 0.00743 2.62944 R30 2.05207 -0.00051 0.00002 -0.00129 -0.00127 2.05080 R31 2.61753 0.00413 -0.00002 0.00705 0.00703 2.62455 R32 2.54807 0.00018 0.00015 0.00269 0.00285 2.55092 R33 2.62981 0.00190 0.00009 0.00503 0.00513 2.63494 R34 2.05161 -0.00049 0.00002 -0.00125 -0.00123 2.05038 R35 2.04812 0.00112 0.00002 0.00275 0.00277 2.05089 R36 2.53482 0.00080 -0.00003 0.00088 0.00085 2.53567 R37 2.05295 0.00127 -0.00006 0.00209 0.00203 2.05497 R38 2.86581 -0.00002 -0.00013 -0.00172 -0.00185 2.86396 R39 2.05171 -0.00145 0.00006 -0.00268 -0.00262 2.04909 R40 2.08521 -0.00041 0.00015 0.00067 0.00082 2.08603 R41 2.67837 0.00037 -0.00006 0.00014 0.00008 2.67845 R42 2.93073 0.00116 0.00014 0.00586 0.00600 2.93673 R43 1.84088 0.00195 0.00015 0.00539 0.00554 1.84643 R44 2.89272 -0.00008 0.00009 0.00088 0.00097 2.89369 R45 2.07662 -0.00073 0.00000 -0.00219 -0.00219 2.07443 R46 2.07390 -0.00033 -0.00004 -0.00173 -0.00177 2.07213 R47 2.70827 0.00080 0.00011 0.00330 0.00340 2.71167 R48 2.90034 -0.00026 -0.00005 -0.00146 -0.00151 2.89883 R49 2.07826 0.00002 -0.00002 -0.00039 -0.00040 2.07785 R50 1.84144 0.00135 0.00008 0.00357 0.00365 1.84509 R51 2.86080 -0.00016 0.00004 0.00007 0.00011 2.86092 R52 2.07627 -0.00045 0.00002 -0.00118 -0.00117 2.07510 R53 2.07394 -0.00051 -0.00001 -0.00175 -0.00176 2.07217 R54 2.54605 0.00022 -0.00007 -0.00044 -0.00050 2.54555 R55 2.29941 0.00141 0.00004 0.00200 0.00204 2.30145 R56 1.84444 0.00062 0.00001 0.00122 0.00123 1.84567 R57 2.06534 -0.00001 -0.00003 -0.00081 -0.00084 2.06449 R58 2.07302 -0.00067 -0.00002 -0.00228 -0.00229 2.07073 R59 2.07050 -0.00030 0.00003 -0.00062 -0.00059 2.06991 R60 2.06670 -0.00101 0.00010 -0.00139 -0.00129 2.06541 R61 2.07288 -0.00044 0.00001 -0.00136 -0.00136 2.07152 R62 2.07266 -0.00049 0.00000 -0.00164 -0.00164 2.07101 A1 1.88273 0.00060 -0.00025 0.00501 0.00470 1.88743 A2 1.98080 -0.00240 0.00032 -0.01312 -0.01280 1.96801 A3 1.91526 0.00161 -0.00018 0.00445 0.00424 1.91950 A4 1.86736 -0.00010 0.00024 -0.00303 -0.00279 1.86457 A5 1.89080 0.00027 -0.00044 0.00582 0.00536 1.89616 A6 1.92387 0.00008 0.00028 0.00158 0.00187 1.92574 A7 2.15271 0.01034 -0.00065 0.02367 0.02328 2.17599 A8 2.00132 -0.00782 0.00052 -0.01803 -0.01726 1.98406 A9 2.12752 -0.00251 0.00011 -0.00533 -0.00574 2.12178 A10 2.00630 -0.00236 0.00011 -0.00643 -0.00695 1.99935 A11 2.19250 0.01606 -0.00084 0.04087 0.04029 2.23279 A12 2.08086 -0.01369 0.00068 -0.03502 -0.03401 2.04685 A13 2.12142 0.00536 0.00010 0.01788 0.01731 2.13873 A14 2.19380 -0.00971 0.00019 -0.02845 -0.02803 2.16578 A15 1.96753 0.00437 -0.00028 0.01116 0.01110 1.97863 A16 2.06293 -0.00336 0.00027 -0.01175 -0.01221 2.05072 A17 2.18154 0.00226 -0.00039 0.00170 0.00073 2.18227 A18 2.06353 -0.00371 0.00034 -0.00840 -0.00803 2.05550 A19 2.03706 0.00144 0.00019 0.00800 0.00823 2.04528 A20 2.06101 0.00066 0.00043 0.00805 0.00788 2.06889 A21 2.08565 -0.00185 0.00046 -0.00056 -0.00074 2.08491 A22 2.05707 0.00317 0.00018 0.01689 0.01662 2.07370 A23 2.03321 -0.00110 0.00077 0.00673 0.00697 2.04019 A24 1.82360 0.00038 0.00052 0.00870 0.00921 1.83281 A25 1.91992 0.00150 -0.00092 -0.00600 -0.00691 1.91301 A26 1.79260 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2.13813 -0.00050 -0.00002 -0.00197 -0.00200 2.13613 A64 2.14323 0.00191 0.00007 0.01015 0.01021 2.15344 A65 2.00164 -0.00142 -0.00005 -0.00836 -0.00843 1.99322 A66 1.87298 0.00035 0.00003 0.00004 0.00008 1.87306 A67 1.97250 -0.00127 -0.00037 -0.01129 -0.01164 1.96086 A68 1.92464 -0.00027 -0.00006 -0.00250 -0.00255 1.92209 A69 1.86133 0.00008 0.00064 0.01107 0.01171 1.87303 A70 1.87261 -0.00048 -0.00018 -0.00456 -0.00478 1.86783 A71 1.95403 0.00157 -0.00003 0.00770 0.00763 1.96166 A72 1.88696 0.00039 0.00010 0.00417 0.00427 1.89123 A73 1.97382 0.00094 -0.00019 0.00113 0.00092 1.97474 A74 1.91532 -0.00074 -0.00004 -0.00105 -0.00111 1.91421 A75 1.90404 0.00026 0.00020 0.00182 0.00199 1.90604 A76 1.86596 0.00058 -0.00001 0.00815 0.00814 1.87410 A77 1.93854 -0.00139 -0.00002 -0.01288 -0.01288 1.92566 A78 1.86258 0.00030 0.00007 0.00310 0.00320 1.86578 A79 1.85117 0.00002 -0.00010 -0.00003 -0.00015 1.85102 A80 1.96445 -0.00012 0.00018 0.00284 0.00301 1.96746 A81 1.92003 -0.00011 0.00002 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A100 1.87759 -0.00003 -0.00003 0.00040 0.00037 1.87796 A101 1.89084 -0.00008 -0.00001 -0.00144 -0.00146 1.88939 A102 1.95936 0.00034 -0.00030 -0.00323 -0.00352 1.95584 A103 1.91861 0.00041 0.00008 0.00377 0.00385 1.92245 A104 1.91623 0.00005 0.00005 0.00105 0.00109 1.91732 A105 1.89262 -0.00044 0.00004 -0.00197 -0.00192 1.89070 A106 1.89372 -0.00032 0.00012 -0.00086 -0.00074 1.89298 A107 1.88142 -0.00006 0.00002 0.00132 0.00133 1.88276 D1 0.75411 0.00048 -0.00232 -0.03496 -0.03722 0.71689 D2 -2.44811 0.00064 -0.00263 -0.02946 -0.03211 -2.48022 D3 2.81982 -0.00068 -0.00200 -0.04326 -0.04522 2.77460 D4 -0.38240 -0.00052 -0.00230 -0.03776 -0.04011 -0.42251 D5 -1.30240 -0.00108 -0.00154 -0.04728 -0.04878 -1.35119 D6 1.77857 -0.00092 -0.00184 -0.04178 -0.04367 1.73489 D7 1.09252 0.00051 0.00045 0.01124 0.01169 1.10420 D8 -3.09632 0.00049 0.00054 0.01194 0.01247 -3.08385 D9 -1.00457 0.00036 0.00057 0.01020 0.01076 -0.99381 D10 -3.11611 -0.00022 0.00049 0.00772 0.00822 -3.10789 D11 -1.02176 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-0.06701 -3.13820 D30 0.01074 -0.00013 -0.00424 -0.05679 -0.06094 -0.05019 D31 -0.09661 0.00072 0.00247 0.05315 0.05567 -0.04094 D32 3.01111 0.00144 0.00281 0.07667 0.07935 3.09046 D33 2.95991 0.00177 0.00163 0.04837 0.05037 3.01028 D34 -0.21555 0.00250 0.00198 0.07190 0.07404 -0.14151 D35 -0.46218 -0.00226 -0.00221 -0.08281 -0.08515 -0.54733 D36 2.61848 -0.00022 -0.00257 -0.03675 -0.03925 2.57923 D37 2.77433 -0.00224 -0.00132 -0.07440 -0.07580 2.69853 D38 -0.42820 -0.00019 -0.00168 -0.02834 -0.02990 -0.45810 D39 0.03664 -0.00067 -0.00412 -0.07033 -0.07439 -0.03775 D40 -3.07514 -0.00104 -0.00444 -0.09030 -0.09502 3.11303 D41 2.53186 -0.00060 -0.00549 -0.08330 -0.08860 2.44325 D42 -0.67467 0.00005 -0.00559 -0.07161 -0.07707 -0.75174 D43 -0.64103 0.00012 -0.00517 -0.06137 -0.06667 -0.70770 D44 2.43563 0.00076 -0.00527 -0.04968 -0.05514 2.38049 D45 0.05838 0.00046 0.00157 0.02296 0.02421 0.08258 D46 -3.13432 0.00037 0.00357 0.05450 0.05769 -3.07663 D47 -0.08223 0.00001 0.00263 0.04075 0.04328 -0.03895 D48 3.10977 0.00023 0.00064 0.01007 0.01040 3.12016 D49 0.44548 -0.00021 -0.00145 -0.04206 -0.04356 0.40192 D50 3.08968 -0.00002 0.00148 0.00961 0.01108 3.10076 D51 -2.74298 -0.00025 0.00035 -0.01327 -0.01291 -2.75589 D52 -0.09878 -0.00006 0.00328 0.03840 0.04173 -0.05705 D53 3.01347 -0.00018 0.00281 -0.02567 -0.02299 2.99048 D54 0.72684 0.00022 0.00300 -0.02090 -0.01800 0.70885 D55 -1.30364 0.00053 0.00291 -0.01981 -0.01694 -1.32058 D56 0.36267 -0.00155 0.00012 -0.07950 -0.07934 0.28333 D57 -1.92396 -0.00116 0.00030 -0.07474 -0.07435 -1.99830 D58 2.32875 -0.00084 0.00022 -0.07364 -0.07329 2.25545 D59 -1.18892 0.00000 -0.00119 -0.01370 -0.01505 -1.20397 D60 0.89083 0.00038 -0.00143 -0.01275 -0.01435 0.87648 D61 2.97813 0.00033 -0.00122 -0.01051 -0.01187 2.96626 D62 1.47015 -0.00007 0.00155 0.03423 0.03592 1.50607 D63 -2.73328 0.00031 0.00131 0.03518 0.03662 -2.69666 D64 -0.64599 0.00026 0.00152 0.03742 0.03910 -0.60689 D65 3.02423 0.00063 0.00032 0.02061 0.02090 3.04513 D66 -1.17509 0.00009 0.00015 0.01112 0.01128 -1.16381 D67 0.94010 0.00066 0.00023 0.01981 0.02006 0.96015 D68 -1.33831 0.00064 0.00120 0.03357 0.03474 -1.30358 D69 0.74555 0.00010 0.00103 0.02408 0.02512 0.77067 D70 2.86073 0.00067 0.00111 0.03277 0.03390 2.89463 D71 0.98567 -0.00009 0.00087 0.02447 0.02531 1.01098 D72 3.06953 -0.00063 0.00070 0.01498 0.01570 3.08523 D73 -1.09847 -0.00006 0.00078 0.02367 0.02447 -1.07400 D74 3.09999 0.00013 -0.00028 0.00283 0.00260 3.10259 D75 -0.07531 0.00076 -0.00032 0.01876 0.01853 -0.05678 D76 0.01967 -0.00019 -0.00019 -0.00736 -0.00758 0.01209 D77 3.12756 0.00045 -0.00023 0.00857 0.00834 3.13590 D78 -3.08631 -0.00042 0.00035 -0.00440 -0.00399 -3.09029 D79 0.00117 0.00039 0.00062 0.01872 0.01935 0.02051 D80 -0.00933 0.00017 0.00025 0.00708 0.00736 -0.00197 D81 3.07814 0.00098 0.00052 0.03020 0.03070 3.10884 D82 -0.01326 0.00006 0.00000 0.00176 0.00176 -0.01149 D83 3.12164 0.00022 -0.00006 0.00443 0.00436 3.12600 D84 -3.12048 -0.00062 0.00003 -0.01464 -0.01456 -3.13504 D85 0.01442 -0.00047 -0.00002 -0.01197 -0.01197 0.00245 D86 -0.00398 0.00013 0.00015 0.00456 0.00470 0.00073 D87 3.14149 0.00009 0.00006 0.00286 0.00291 -3.13878 D88 -3.13903 -0.00001 0.00020 0.00196 0.00217 -3.13686 D89 0.00643 -0.00005 0.00012 0.00026 0.00038 0.00681 D90 0.01398 -0.00014 -0.00009 -0.00478 -0.00488 0.00909 D91 -3.12451 -0.00023 -0.00029 -0.00899 -0.00928 -3.13379 D92 -3.13149 -0.00010 -0.00001 -0.00308 -0.00310 -3.13458 D93 0.01321 -0.00019 -0.00020 -0.00729 -0.00749 0.00572 D94 -0.00703 -0.00003 -0.00011 -0.00124 -0.00133 -0.00836 D95 -3.09504 -0.00081 -0.00037 -0.02396 -0.02433 -3.11938 D96 3.13139 0.00007 0.00009 0.00306 0.00316 3.13455 D97 0.04338 -0.00071 -0.00017 -0.01966 -0.01985 0.02353 D98 -3.14134 0.00063 0.00018 0.01974 0.01986 -3.12147 D99 -0.02141 0.00026 0.00050 0.00895 0.00933 -0.01208 D100 0.06208 -0.00152 0.00053 -0.02748 -0.02683 0.03525 D101 -3.10118 -0.00190 0.00085 -0.03828 -0.03736 -3.13854 D102 -2.40698 0.00091 0.00373 0.10691 0.11065 -2.29633 D103 -0.35996 0.00051 0.00433 0.11408 0.11841 -0.24155 D104 1.84191 0.00142 0.00395 0.11366 0.11765 1.95956 D105 0.75465 0.00122 0.00343 0.11669 0.12009 0.87474 D106 2.80168 0.00082 0.00403 0.12385 0.12785 2.92952 D107 -1.27964 0.00173 0.00366 0.12343 0.12709 -1.15255 D108 1.89962 0.00068 0.00354 0.06585 0.06940 1.96902 D109 -2.32971 0.00046 0.00378 0.06662 0.07033 -2.25937 D110 -0.28647 0.00078 0.00393 0.07198 0.07596 -0.21050 D111 -2.84847 -0.00085 0.00073 -0.05337 -0.05263 -2.90110 D112 -0.76677 -0.00001 0.00056 -0.04303 -0.04246 -0.80923 D113 1.26813 0.00008 0.00073 -0.03884 -0.03808 1.23005 D114 1.40020 -0.00086 0.00082 -0.04949 -0.04868 1.35152 D115 -2.80129 -0.00002 0.00065 -0.03915 -0.03851 -2.83980 D116 -0.76639 0.00008 0.00083 -0.03496 -0.03413 -0.80052 D117 -0.63625 -0.00154 0.00017 -0.06436 -0.06419 -0.70043 D118 1.44545 -0.00069 0.00000 -0.05402 -0.05402 1.39143 D119 -2.80283 -0.00060 0.00018 -0.04983 -0.04965 -2.85248 D120 1.35095 -0.00058 0.00006 -0.03410 -0.03404 1.31691 D121 -2.83263 -0.00011 0.00024 -0.02555 -0.02531 -2.85795 D122 -0.71401 -0.00026 0.00052 -0.02459 -0.02408 -0.73809 D123 -0.75898 -0.00063 0.00024 -0.03902 -0.03879 -0.79777 D124 1.34063 -0.00016 0.00042 -0.03047 -0.03007 1.31056 D125 -2.82394 -0.00031 0.00070 -0.02951 -0.02883 -2.85277 D126 -2.78464 -0.00060 0.00017 -0.04064 -0.04046 -2.82510 D127 -0.68504 -0.00013 0.00035 -0.03210 -0.03173 -0.71677 D128 1.43358 -0.00028 0.00063 -0.03114 -0.03049 1.40309 D129 -2.99642 -0.00016 -0.00110 -0.02037 -0.02147 -3.01789 D130 1.15813 -0.00027 -0.00132 -0.02697 -0.02830 1.12983 D131 -0.92542 -0.00039 -0.00132 -0.02711 -0.02841 -0.95383 D132 -3.07628 -0.00018 0.00023 0.00346 0.00368 -3.07260 D133 -0.98109 0.00001 0.00016 0.00498 0.00513 -0.97596 D134 1.08228 -0.00015 0.00007 0.00249 0.00256 1.08484 D135 -1.01647 0.00005 0.00030 0.00897 0.00928 -1.00720 D136 1.07872 0.00024 0.00022 0.01049 0.01072 1.08944 D137 -3.14109 0.00008 0.00014 0.00800 0.00815 -3.13294 D138 1.07537 0.00004 0.00002 0.00447 0.00448 1.07985 D139 -3.11262 0.00022 -0.00006 0.00599 0.00592 -3.10670 D140 -1.04925 0.00006 -0.00015 0.00350 0.00335 -1.04590 D141 -3.00876 0.00029 0.00037 0.02354 0.02391 -2.98485 D142 0.13814 0.00025 0.00049 0.02208 0.02257 0.16071 D143 1.15247 0.00028 0.00035 0.02244 0.02279 1.17526 D144 -1.98381 0.00024 0.00048 0.02097 0.02145 -1.96236 D145 -0.85543 0.00019 0.00040 0.02216 0.02256 -0.83287 D146 2.29147 0.00015 0.00053 0.02069 0.02123 2.31270 D147 -3.12375 -0.00002 0.00014 0.00037 0.00051 -3.12324 D148 0.01272 0.00003 0.00002 0.00178 0.00180 0.01452 Item Value Threshold Converged? Maximum Force 0.016061 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.500622 0.001800 NO RMS Displacement 0.131405 0.001200 NO Predicted change in Energy=-4.085413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092260 -3.581041 -0.009740 2 6 0 1.566122 -2.130725 -0.084933 3 6 0 0.725288 -0.993898 0.083926 4 6 0 1.385229 0.255345 -0.062455 5 7 0 2.704099 0.352623 -0.292158 6 6 0 3.405422 -0.778768 -0.338053 7 7 0 2.886147 -2.005326 -0.262607 8 7 0 4.790929 -0.680366 -0.497498 9 16 0 5.599938 0.781464 -0.037735 10 8 0 7.027921 0.470939 -0.133382 11 8 0 5.032430 1.283979 1.214357 12 6 0 5.188135 1.917999 -1.374236 13 1 0 5.590131 2.893398 -1.090311 14 1 0 5.670770 1.550602 -2.280577 15 1 0 4.102916 1.948195 -1.459437 16 6 0 5.592958 -1.911783 -0.498909 17 1 0 5.613914 -2.381734 0.490572 18 1 0 5.143051 -2.612514 -1.201753 19 1 0 6.604461 -1.660152 -0.809664 20 6 0 0.697099 1.579005 0.008603 21 6 0 1.338814 2.640841 0.676247 22 6 0 0.763027 3.906074 0.731825 23 6 0 -0.459949 4.111948 0.100920 24 6 0 -1.118187 3.094790 -0.578072 25 6 0 -0.535344 1.828657 -0.615655 26 1 0 -1.033647 1.034243 -1.161952 27 1 0 -2.067137 3.298371 -1.063158 28 9 0 -1.022559 5.338091 0.148226 29 1 0 1.240660 4.728140 1.255097 30 1 0 2.289078 2.451252 1.164823 31 6 0 -0.692962 -0.966270 0.502176 32 6 0 -1.722226 -1.811322 0.337898 33 6 0 -3.111124 -1.511256 0.864957 34 1 0 -3.459067 -2.409383 1.404268 35 8 0 -3.116470 -0.436079 1.788490 36 1 0 -3.597979 0.312874 1.386103 37 6 0 -4.093533 -1.281374 -0.317035 38 6 0 -5.419764 -0.650618 0.116622 39 8 0 -5.137997 0.734230 0.365414 40 1 0 -5.954935 1.105511 0.750232 41 6 0 -6.516989 -0.787904 -0.946578 42 6 0 -7.791735 -0.077212 -0.544173 43 8 0 -8.815674 -0.352511 -1.375010 44 1 0 -9.584311 0.156544 -1.052556 45 8 0 -7.910863 0.667702 0.411929 46 1 0 -6.181238 -0.359261 -1.900180 47 1 0 -6.750814 -1.841175 -1.142438 48 1 0 -5.769300 -1.119156 1.047919 49 1 0 -3.635281 -0.607903 -1.052885 50 1 0 -4.273997 -2.235244 -0.826864 51 1 0 -1.644835 -2.747739 -0.203310 52 1 0 -0.946146 -0.076122 1.073202 53 1 0 0.132046 -3.651810 -0.523265 54 6 0 2.046200 -4.554614 -0.714990 55 1 0 3.027142 -4.567099 -0.234243 56 1 0 1.625772 -5.565892 -0.678986 57 1 0 2.195606 -4.282358 -1.765392 58 6 0 0.895007 -3.996680 1.466952 59 1 0 0.211475 -3.326397 1.994286 60 1 0 0.490951 -5.014205 1.522074 61 1 0 1.859244 -3.988985 1.987776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1872944 0.0540645 0.0439254 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3634.8263139378 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.25D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.005928 -0.000022 -0.009313 Ang= 1.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76352380 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.001807614 0.002138217 0.000718556 2 6 0.000117878 0.000030831 -0.000778923 3 6 0.000721965 -0.000231720 -0.001668259 4 6 -0.002330216 -0.000854608 0.003664997 5 7 0.000148335 -0.000935189 0.001454231 6 6 0.007340683 0.002014142 -0.000772248 7 7 -0.003535041 -0.001117331 0.000091035 8 7 -0.001415902 -0.001200111 0.000135078 9 16 0.003014481 0.001295765 0.001414019 10 8 -0.000169480 0.000437915 -0.000484875 11 8 -0.001766296 0.000677683 0.001201192 12 6 -0.000021431 0.000608980 -0.002149916 13 1 -0.000283083 0.000494142 -0.000251605 14 1 0.000482899 -0.001052278 0.000310443 15 1 0.000357982 -0.000554022 0.000497700 16 6 -0.000407321 -0.000496601 -0.000832613 17 1 -0.000233126 0.000189937 0.000388629 18 1 -0.000208414 -0.000686865 0.000217139 19 1 -0.000429399 0.000449251 -0.000272784 20 6 -0.000172516 0.000806140 0.000910366 21 6 -0.000399617 -0.000148332 -0.002685636 22 6 0.000648532 -0.000149214 0.000209601 23 6 0.000199894 0.000481784 0.000926397 24 6 0.000142367 -0.000169910 -0.000680041 25 6 -0.001015723 -0.001528693 0.000723993 26 1 0.000266764 0.000412709 0.000200304 27 1 -0.000174620 -0.000065041 -0.000034981 28 9 -0.000542361 0.000013112 -0.000735483 29 1 -0.000125595 0.000095433 -0.000248560 30 1 -0.000984998 -0.000439712 0.000777619 31 6 0.000187899 0.003141951 -0.001915537 32 6 -0.002450322 0.000048803 0.001051303 33 6 0.000863666 -0.001259013 0.000033806 34 1 0.001099196 0.001035045 0.000744121 35 8 -0.001589051 -0.000682045 0.000670138 36 1 0.001009481 0.000341846 -0.001558043 37 6 -0.000009819 0.000723955 0.000414588 38 6 -0.000807498 0.001134708 0.000670820 39 8 0.000613820 -0.000873845 0.000051494 40 1 -0.000306084 -0.000104616 0.000119498 41 6 0.000246535 -0.000395525 0.000396801 42 6 -0.000324166 0.000498361 -0.000370280 43 8 -0.000068788 0.000037703 -0.000258455 44 1 -0.000038218 0.000093736 0.000062163 45 8 0.000082379 -0.000316873 0.000299371 46 1 -0.000187365 0.000239709 0.000251311 47 1 0.000127055 -0.000084565 -0.000014114 48 1 -0.000011836 -0.000179314 -0.001169055 49 1 0.000164922 -0.000014805 0.000151566 50 1 -0.000277144 0.000434901 -0.000585265 51 1 -0.002362577 -0.001968241 -0.001073347 52 1 0.000144336 0.000063331 -0.000583718 53 1 0.003118156 -0.001012212 0.000114262 54 6 -0.000425688 -0.000392286 0.000280460 55 1 -0.000016905 0.000029427 -0.000333175 56 1 0.000030882 -0.000155341 -0.000275100 57 1 0.000043720 0.000010158 -0.000060398 58 6 -0.000746076 -0.001015047 -0.000004962 59 1 0.000466196 -0.000081672 0.000194980 60 1 0.000105322 -0.000006748 0.000087945 61 1 0.000283715 0.000192098 0.000361449 ------------------------------------------------------------------- Cartesian Forces: Max 0.007340683 RMS 0.001100950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012403096 RMS 0.001563750 Search for a local minimum. Step number 8 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.17D-03 DEPred=-4.09D-03 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 4.2996D+00 1.5991D+00 Trust test= 5.31D-01 RLast= 5.33D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00234 0.00239 0.00265 Eigenvalues --- 0.00437 0.00499 0.00536 0.00564 0.00619 Eigenvalues --- 0.01001 0.01123 0.01207 0.01460 0.01530 Eigenvalues --- 0.01586 0.01796 0.01838 0.02252 0.02431 Eigenvalues --- 0.02661 0.02687 0.02713 0.02726 0.02736 Eigenvalues --- 0.02770 0.02776 0.02792 0.02825 0.02830 Eigenvalues --- 0.02868 0.02872 0.02882 0.02890 0.02897 Eigenvalues --- 0.03009 0.03304 0.03419 0.03506 0.03823 Eigenvalues --- 0.04039 0.04178 0.04707 0.04755 0.04807 Eigenvalues --- 0.04908 0.05225 0.05359 0.05379 0.05504 Eigenvalues --- 0.05573 0.05618 0.05663 0.06197 0.06379 Eigenvalues --- 0.07450 0.07584 0.07756 0.07908 0.08348 Eigenvalues --- 0.08988 0.09376 0.09501 0.12228 0.12232 Eigenvalues --- 0.12783 0.15474 0.15949 0.15997 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16035 Eigenvalues --- 0.16050 0.16129 0.16590 0.16664 0.17834 Eigenvalues --- 0.18014 0.18251 0.19599 0.20633 0.21825 Eigenvalues --- 0.21916 0.21990 0.21998 0.22383 0.22940 Eigenvalues --- 0.23298 0.23723 0.23890 0.24474 0.24590 Eigenvalues --- 0.24765 0.24920 0.24969 0.24986 0.24992 Eigenvalues --- 0.25000 0.25000 0.25011 0.26893 0.27966 Eigenvalues --- 0.28475 0.28489 0.28512 0.28663 0.28773 Eigenvalues --- 0.29885 0.30505 0.30769 0.30958 0.31331 Eigenvalues --- 0.31685 0.31869 0.32028 0.32045 0.32050 Eigenvalues --- 0.32057 0.32073 0.32079 0.32096 0.32104 Eigenvalues --- 0.32121 0.32142 0.32173 0.32249 0.32284 Eigenvalues --- 0.32329 0.32348 0.32399 0.32678 0.33191 Eigenvalues --- 0.33199 0.33401 0.33655 0.33744 0.34235 Eigenvalues --- 0.39164 0.43550 0.44052 0.45971 0.47337 Eigenvalues --- 0.48250 0.49701 0.50077 0.50245 0.52271 Eigenvalues --- 0.53057 0.53814 0.54928 0.55770 0.56283 Eigenvalues --- 0.56349 0.56599 0.57328 0.59423 0.59559 Eigenvalues --- 0.61161 0.68716 0.71139 0.72823 0.75830 Eigenvalues --- 0.78580 1.01534 RFO step: Lambda=-2.21508962D-03 EMin= 2.29972966D-03 Quartic linear search produced a step of -0.23167. Iteration 1 RMS(Cart)= 0.12658663 RMS(Int)= 0.00204276 Iteration 2 RMS(Cart)= 0.00479727 RMS(Int)= 0.00004271 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00004263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88678 -0.00057 0.00041 -0.00316 -0.00275 2.88403 R2 2.06208 0.00265 0.00165 0.00215 0.00381 2.06588 R3 2.90011 0.00060 0.00089 -0.00048 0.00041 2.90052 R4 2.92284 -0.00095 -0.00013 -0.00242 -0.00255 2.92029 R5 2.69105 -0.00481 -0.00279 0.00148 -0.00133 2.68971 R6 2.52811 0.00018 -0.00083 0.00163 0.00078 2.52889 R7 2.68418 0.00285 -0.00027 0.00458 0.00431 2.68849 R8 2.79471 -0.00354 -0.00303 0.00071 -0.00232 2.79238 R9 2.53649 -0.00258 -0.00039 -0.00303 -0.00341 2.53309 R10 2.82237 -0.00175 -0.00133 -0.00315 -0.00448 2.81789 R11 2.51696 -0.00016 -0.00165 0.00116 -0.00047 2.51649 R12 2.52106 0.00067 -0.00083 0.00300 0.00218 2.52323 R13 2.64206 0.00109 0.00098 0.00130 0.00228 2.64434 R14 3.27464 0.00110 0.00409 -0.00299 0.00109 3.27574 R15 2.77709 0.00111 0.00011 0.00483 0.00494 2.78202 R16 2.76747 0.00031 -0.00203 0.00766 0.00563 2.77310 R17 2.76593 -0.00067 -0.00161 0.00311 0.00150 2.76742 R18 3.40546 -0.00064 0.00079 -0.00442 -0.00363 3.40183 R19 2.06458 -0.00001 0.00105 -0.00278 -0.00173 2.06285 R20 2.06090 0.00021 0.00014 0.00035 0.00049 2.06139 R21 2.05787 0.00050 0.00009 0.00152 0.00161 2.05948 R22 2.07041 -0.00010 0.00038 -0.00122 -0.00084 2.06957 R23 2.05922 0.00040 0.00073 -0.00117 -0.00043 2.05879 R24 2.05540 0.00032 0.00024 0.00019 0.00043 2.05583 R25 2.66247 -0.00182 -0.00079 -0.00146 -0.00224 2.66022 R26 2.65299 0.00007 -0.00066 0.00131 0.00065 2.65363 R27 2.62898 0.00014 -0.00130 0.00245 0.00115 2.63014 R28 2.05072 0.00027 -0.00026 0.00142 0.00116 2.05189 R29 2.62944 -0.00014 -0.00172 0.00375 0.00203 2.63147 R30 2.05080 -0.00012 0.00029 -0.00104 -0.00075 2.05005 R31 2.62455 0.00048 -0.00163 0.00453 0.00290 2.62746 R32 2.55092 -0.00091 -0.00066 -0.00060 -0.00126 2.54966 R33 2.63494 -0.00054 -0.00119 0.00127 0.00008 2.63502 R34 2.05038 -0.00007 0.00028 -0.00090 -0.00062 2.04977 R35 2.05089 -0.00040 -0.00064 0.00078 0.00014 2.05103 R36 2.53567 -0.00153 -0.00020 -0.00144 -0.00164 2.53403 R37 2.05497 -0.00030 -0.00047 0.00103 0.00056 2.05553 R38 2.86396 0.00056 0.00043 0.00094 0.00137 2.86533 R39 2.04909 0.00276 0.00061 0.00414 0.00475 2.05384 R40 2.08603 -0.00004 -0.00019 -0.00042 -0.00061 2.08542 R41 2.67845 -0.00104 -0.00002 -0.00132 -0.00134 2.67711 R42 2.93673 -0.00137 -0.00139 -0.00078 -0.00218 2.93456 R43 1.84643 -0.00083 -0.00128 0.00114 -0.00014 1.84629 R44 2.89369 -0.00066 -0.00023 -0.00157 -0.00180 2.89189 R45 2.07443 0.00004 0.00051 -0.00113 -0.00062 2.07380 R46 2.07213 0.00032 0.00041 0.00004 0.00045 2.07258 R47 2.71167 -0.00007 -0.00079 0.00113 0.00034 2.71201 R48 2.89883 -0.00017 0.00035 -0.00103 -0.00068 2.89815 R49 2.07785 0.00054 0.00009 0.00119 0.00129 2.07914 R50 1.84509 -0.00028 -0.00085 0.00105 0.00020 1.84530 R51 2.86092 -0.00043 -0.00003 -0.00118 -0.00121 2.85971 R52 2.07510 0.00007 0.00027 -0.00054 -0.00027 2.07484 R53 2.07217 0.00003 0.00041 -0.00081 -0.00040 2.07177 R54 2.54555 -0.00010 0.00012 -0.00010 0.00001 2.54556 R55 2.30145 -0.00003 -0.00047 0.00083 0.00036 2.30181 R56 1.84567 -0.00002 -0.00028 0.00063 0.00035 1.84602 R57 2.06449 0.00000 0.00019 -0.00017 0.00003 2.06452 R58 2.07073 0.00030 0.00053 -0.00049 0.00004 2.07077 R59 2.06991 -0.00005 0.00014 -0.00051 -0.00037 2.06954 R60 2.06541 0.00047 0.00030 -0.00006 0.00024 2.06565 R61 2.07152 -0.00007 0.00031 -0.00090 -0.00059 2.07093 R62 2.07101 0.00002 0.00038 -0.00080 -0.00042 2.07059 A1 1.88743 -0.00026 -0.00109 -0.00116 -0.00224 1.88519 A2 1.96801 0.00055 0.00296 -0.00363 -0.00067 1.96734 A3 1.91950 -0.00061 -0.00098 0.00120 0.00022 1.91972 A4 1.86457 0.00028 0.00065 0.00156 0.00221 1.86678 A5 1.89616 -0.00055 -0.00124 -0.00227 -0.00351 1.89265 A6 1.92574 0.00055 -0.00043 0.00417 0.00374 1.92948 A7 2.17599 -0.00869 -0.00539 -0.00804 -0.01346 2.16253 A8 1.98406 0.00781 0.00400 0.00949 0.01346 1.99752 A9 2.12178 0.00087 0.00133 -0.00160 -0.00022 2.12155 A10 1.99935 0.00233 0.00161 0.00259 0.00423 2.00358 A11 2.23279 -0.01240 -0.00933 -0.00777 -0.01718 2.21561 A12 2.04685 0.01011 0.00788 0.00642 0.01423 2.06108 A13 2.13873 -0.00205 -0.00401 0.00345 -0.00046 2.13828 A14 2.16578 0.00380 0.00649 -0.00600 0.00045 2.16623 A15 1.97863 -0.00175 -0.00257 0.00266 0.00004 1.97868 A16 2.05072 -0.00115 0.00283 -0.01150 -0.00850 2.04222 A17 2.18227 0.00362 -0.00017 0.01414 0.01386 2.19613 A18 2.05550 -0.00199 0.00186 -0.01595 -0.01433 2.04117 A19 2.04528 -0.00165 -0.00191 0.00133 -0.00082 2.04446 A20 2.06889 -0.00365 -0.00183 -0.00786 -0.00958 2.05930 A21 2.08491 0.00027 0.00017 -0.00495 -0.00475 2.08016 A22 2.07370 0.00026 -0.00385 0.01282 0.00901 2.08271 A23 2.04019 -0.00034 -0.00162 0.00541 0.00384 2.04403 A24 1.83281 -0.00066 -0.00213 0.00040 -0.00172 1.83109 A25 1.91301 0.00304 0.00160 0.01444 0.01604 1.92905 A26 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2.13613 0.00161 0.00046 0.00432 0.00478 2.14091 A64 2.15344 -0.00211 -0.00236 -0.00295 -0.00531 2.14813 A65 1.99322 0.00051 0.00195 -0.00136 0.00059 1.99381 A66 1.87306 0.00038 -0.00002 0.00162 0.00160 1.87465 A67 1.96086 0.00047 0.00270 -0.00238 0.00031 1.96117 A68 1.92209 -0.00113 0.00059 -0.00361 -0.00302 1.91907 A69 1.87303 -0.00087 -0.00271 -0.00390 -0.00661 1.86642 A70 1.86783 0.00029 0.00111 -0.00033 0.00079 1.86863 A71 1.96166 0.00086 -0.00177 0.00841 0.00665 1.96832 A72 1.89123 -0.00030 -0.00099 0.00044 -0.00055 1.89068 A73 1.97474 0.00113 -0.00021 0.00539 0.00516 1.97990 A74 1.91421 -0.00009 0.00026 0.00158 0.00181 1.91602 A75 1.90604 -0.00089 -0.00046 -0.00665 -0.00710 1.89893 A76 1.87410 -0.00034 -0.00189 0.00631 0.00440 1.87850 A77 1.92566 -0.00014 0.00298 -0.00935 -0.00636 1.91929 A78 1.86578 0.00032 -0.00074 0.00292 0.00218 1.86796 A79 1.85102 0.00075 0.00003 0.00382 0.00386 1.85488 A80 1.96746 -0.00036 -0.00070 -0.00234 -0.00304 1.96442 A81 1.91735 -0.00021 0.00062 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A100 1.87796 -0.00001 -0.00009 0.00131 0.00122 1.87919 A101 1.88939 -0.00006 0.00034 -0.00184 -0.00150 1.88789 A102 1.95584 -0.00033 0.00082 -0.00271 -0.00189 1.95395 A103 1.92245 0.00010 -0.00089 0.00275 0.00185 1.92431 A104 1.91732 0.00027 -0.00025 0.00212 0.00186 1.91918 A105 1.89070 -0.00001 0.00045 -0.00236 -0.00192 1.88878 A106 1.89298 -0.00010 0.00017 -0.00250 -0.00233 1.89066 A107 1.88276 0.00007 -0.00031 0.00278 0.00247 1.88522 D1 0.71689 -0.00082 0.00862 -0.05296 -0.04435 0.67254 D2 -2.48022 -0.00100 0.00744 -0.05594 -0.04850 -2.52872 D3 2.77460 -0.00032 0.01048 -0.05394 -0.04347 2.73113 D4 -0.42251 -0.00049 0.00929 -0.05692 -0.04762 -0.47013 D5 -1.35119 0.00034 0.01130 -0.05022 -0.03893 -1.39012 D6 1.73489 0.00017 0.01012 -0.05320 -0.04307 1.69182 D7 1.10420 0.00009 -0.00271 0.01743 0.01472 1.11893 D8 -3.08385 0.00004 -0.00289 0.01668 0.01380 -3.07006 D9 -0.99381 -0.00008 -0.00249 0.01386 0.01137 -0.98244 D10 -3.10789 0.00027 -0.00190 0.01492 0.01301 -3.09488 D11 -1.01276 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-0.01931 -0.02949 -0.06844 D48 3.12016 0.00066 -0.00241 0.01435 0.01226 3.13243 D49 0.40192 0.00166 0.01009 0.02603 0.03600 0.43793 D50 3.10076 0.00204 -0.00257 0.06029 0.05758 -3.12484 D51 -2.75589 0.00002 0.00299 -0.00482 -0.00169 -2.75757 D52 -0.05705 0.00039 -0.00967 0.02944 0.01989 -0.03715 D53 2.99048 0.00071 0.00532 0.05074 0.05606 3.04655 D54 0.70885 0.00065 0.00417 0.05288 0.05701 0.76586 D55 -1.32058 0.00106 0.00393 0.05233 0.05626 -1.26432 D56 0.28333 0.00020 0.01838 0.01521 0.03361 0.31694 D57 -1.99830 0.00014 0.01722 0.01735 0.03456 -1.96374 D58 2.25545 0.00055 0.01698 0.01680 0.03380 2.28926 D59 -1.20397 -0.00030 0.00349 -0.00571 -0.00223 -1.20620 D60 0.87648 0.00002 0.00332 -0.00078 0.00254 0.87902 D61 2.96626 -0.00005 0.00275 -0.00120 0.00153 2.96779 D62 1.50607 0.00021 -0.00832 0.02502 0.01671 1.52278 D63 -2.69666 0.00053 -0.00848 0.02995 0.02148 -2.67518 D64 -0.60689 0.00046 -0.00906 0.02952 0.02047 -0.58641 D65 3.04513 0.00124 -0.00484 0.03621 0.03139 3.07652 D66 -1.16381 0.00127 -0.00261 0.03192 0.02928 -1.13453 D67 0.96015 0.00147 -0.00465 0.03870 0.03409 0.99424 D68 -1.30358 -0.00018 -0.00805 0.03465 0.02661 -1.27696 D69 0.77067 -0.00015 -0.00582 0.03036 0.02450 0.79517 D70 2.89463 0.00005 -0.00785 0.03715 0.02931 2.92394 D71 1.01098 -0.00066 -0.00586 0.02444 0.01858 1.02957 D72 3.08523 -0.00063 -0.00364 0.02015 0.01647 3.10170 D73 -1.07400 -0.00043 -0.00567 0.02693 0.02128 -1.05271 D74 3.10259 0.00008 -0.00060 0.00478 0.00415 3.10674 D75 -0.05678 0.00047 -0.00429 0.02429 0.02000 -0.03678 D76 0.01209 0.00043 0.00176 0.00736 0.00913 0.02121 D77 3.13590 0.00081 -0.00193 0.02688 0.02498 -3.12230 D78 -3.09029 0.00004 0.00092 -0.00484 -0.00391 -3.09421 D79 0.02051 0.00034 -0.00448 0.01503 0.01056 0.03107 D80 -0.00197 -0.00041 -0.00171 -0.00744 -0.00915 -0.01112 D81 3.10884 -0.00011 -0.00711 0.01244 0.00532 3.11416 D82 -0.01149 -0.00019 -0.00041 -0.00373 -0.00413 -0.01562 D83 3.12600 -0.00002 -0.00101 0.00256 0.00155 3.12755 D84 -3.13504 -0.00058 0.00337 -0.02363 -0.02023 3.12791 D85 0.00245 -0.00041 0.00277 -0.01734 -0.01455 -0.01210 D86 0.00073 -0.00007 -0.00109 0.00008 -0.00100 -0.00027 D87 -3.13878 0.00010 -0.00068 0.00384 0.00316 -3.13562 D88 -3.13686 -0.00024 -0.00050 -0.00606 -0.00655 3.13977 D89 0.00681 -0.00007 -0.00009 -0.00230 -0.00239 0.00442 D90 0.00909 0.00009 0.00113 -0.00012 0.00100 0.01009 D91 -3.13379 0.00015 0.00215 0.00005 0.00219 -3.13160 D92 -3.13458 -0.00008 0.00072 -0.00388 -0.00316 -3.13774 D93 0.00572 -0.00002 0.00174 -0.00370 -0.00197 0.00375 D94 -0.00836 0.00016 0.00031 0.00390 0.00418 -0.00418 D95 -3.11938 -0.00014 0.00564 -0.01583 -0.01020 -3.12957 D96 3.13455 0.00009 -0.00073 0.00371 0.00297 3.13751 D97 0.02353 -0.00021 0.00460 -0.01601 -0.01141 0.01212 D98 -3.12147 -0.00064 -0.00460 -0.00567 -0.01027 -3.13174 D99 -0.01208 -0.00039 -0.00216 -0.00542 -0.00756 -0.01964 D100 0.03525 -0.00031 0.00621 -0.02828 -0.02208 0.01318 D101 -3.13854 -0.00006 0.00866 -0.02802 -0.01937 3.12527 D102 -2.29633 0.00090 -0.02563 0.10324 0.07761 -2.21872 D103 -0.24155 0.00034 -0.02743 0.09814 0.07071 -0.17084 D104 1.95956 0.00094 -0.02726 0.10463 0.07737 2.03693 D105 0.87474 0.00072 -0.02782 0.10305 0.07523 0.94998 D106 2.92952 0.00016 -0.02962 0.09795 0.06834 2.99786 D107 -1.15255 0.00076 -0.02944 0.10444 0.07499 -1.07756 D108 1.96902 0.00077 -0.01608 0.05801 0.04193 2.01095 D109 -2.25937 0.00095 -0.01629 0.05618 0.03991 -2.21946 D110 -0.21050 0.00124 -0.01760 0.05809 0.04047 -0.17004 D111 -2.90110 -0.00036 0.01219 -0.06247 -0.05029 -2.95138 D112 -0.80923 -0.00012 0.00984 -0.04981 -0.03997 -0.84920 D113 1.23005 -0.00030 0.00882 -0.04923 -0.04041 1.18964 D114 1.35152 -0.00039 0.01128 -0.06232 -0.05104 1.30048 D115 -2.83980 -0.00014 0.00892 -0.04966 -0.04073 -2.88052 D116 -0.80052 -0.00032 0.00791 -0.04907 -0.04116 -0.84168 D117 -0.70043 0.00002 0.01487 -0.06208 -0.04721 -0.74765 D118 1.39143 0.00026 0.01251 -0.04941 -0.03689 1.35454 D119 -2.85248 0.00008 0.01150 -0.04883 -0.03733 -2.88981 D120 1.31691 0.00076 0.00789 -0.01311 -0.00521 1.31170 D121 -2.85795 0.00016 0.00586 -0.01309 -0.00722 -2.86517 D122 -0.73809 -0.00011 0.00558 -0.01936 -0.01377 -0.75185 D123 -0.79777 0.00041 0.00899 -0.02280 -0.01382 -0.81158 D124 1.31056 -0.00019 0.00697 -0.02277 -0.01582 1.29474 D125 -2.85277 -0.00046 0.00668 -0.02904 -0.02237 -2.87513 D126 -2.82510 0.00030 0.00937 -0.02488 -0.01551 -2.84061 D127 -0.71677 -0.00030 0.00735 -0.02486 -0.01752 -0.73429 D128 1.40309 -0.00057 0.00706 -0.03113 -0.02406 1.37903 D129 -3.01789 -0.00034 0.00497 -0.01110 -0.00614 -3.02403 D130 1.12983 0.00004 0.00656 -0.01011 -0.00355 1.12628 D131 -0.95383 0.00006 0.00658 -0.01024 -0.00365 -0.95748 D132 -3.07260 -0.00029 -0.00085 -0.00202 -0.00287 -3.07547 D133 -0.97596 -0.00020 -0.00119 0.00031 -0.00088 -0.97684 D134 1.08484 -0.00019 -0.00059 -0.00015 -0.00074 1.08410 D135 -1.00720 -0.00006 -0.00215 0.00068 -0.00147 -1.00867 D136 1.08944 0.00003 -0.00248 0.00300 0.00052 1.08996 D137 -3.13294 0.00004 -0.00189 0.00254 0.00065 -3.13229 D138 1.07985 0.00015 -0.00104 0.00490 0.00386 1.08371 D139 -3.10670 0.00024 -0.00137 0.00722 0.00585 -3.10084 D140 -1.04590 0.00025 -0.00078 0.00677 0.00599 -1.03991 D141 -2.98485 0.00014 -0.00554 0.02769 0.02216 -2.96270 D142 0.16071 0.00021 -0.00523 0.03031 0.02508 0.18579 D143 1.17526 0.00022 -0.00528 0.02726 0.02198 1.19724 D144 -1.96236 0.00029 -0.00497 0.02987 0.02490 -1.93746 D145 -0.83287 0.00011 -0.00523 0.02537 0.02014 -0.81273 D146 2.31270 0.00018 -0.00492 0.02798 0.02306 2.33576 D147 -3.12324 0.00006 -0.00012 0.00195 0.00183 -3.12141 D148 0.01452 -0.00001 -0.00042 -0.00056 -0.00098 0.01354 Item Value Threshold Converged? Maximum Force 0.012403 0.000450 NO RMS Force 0.001564 0.000300 NO Maximum Displacement 0.697843 0.001800 NO RMS Displacement 0.128314 0.001200 NO Predicted change in Energy=-1.587207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.915145 -3.522703 0.067810 2 6 0 1.482129 -2.110214 -0.044316 3 6 0 0.707211 -0.928064 0.122742 4 6 0 1.427797 0.286762 -0.047543 5 7 0 2.747808 0.315129 -0.279010 6 6 0 3.380396 -0.856066 -0.317411 7 7 0 2.804070 -2.058396 -0.245920 8 7 0 4.764969 -0.822770 -0.517308 9 16 0 5.651383 0.594514 -0.058604 10 8 0 7.060154 0.245525 -0.275451 11 8 0 5.209992 1.074194 1.252776 12 6 0 5.167170 1.786178 -1.318001 13 1 0 5.647201 2.725935 -1.038643 14 1 0 5.538713 1.434139 -2.281309 15 1 0 4.081233 1.876454 -1.300103 16 6 0 5.513744 -2.088231 -0.589893 17 1 0 5.546363 -2.594844 0.380504 18 1 0 5.014886 -2.741529 -1.304927 19 1 0 6.527293 -1.873402 -0.921682 20 6 0 0.808190 1.641862 0.010432 21 6 0 1.514681 2.676568 0.652266 22 6 0 1.001063 3.969304 0.698760 23 6 0 -0.219876 4.226818 0.080632 24 6 0 -0.936927 3.234679 -0.578673 25 6 0 -0.416716 1.941278 -0.607510 26 1 0 -0.963720 1.162550 -1.129398 27 1 0 -1.880197 3.477809 -1.055831 28 9 0 -0.719417 5.479645 0.116407 29 1 0 1.528988 4.772931 1.201113 30 1 0 2.470885 2.453006 1.115604 31 6 0 -0.707060 -0.845152 0.542808 32 6 0 -1.755785 -1.658612 0.351467 33 6 0 -3.141573 -1.345717 0.881328 34 1 0 -3.479305 -2.222251 1.460520 35 8 0 -3.143097 -0.240169 1.767164 36 1 0 -3.664146 0.479051 1.359998 37 6 0 -4.133724 -1.170573 -0.300393 38 6 0 -5.487910 -0.596225 0.121738 39 8 0 -5.273794 0.801930 0.364484 40 1 0 -6.111552 1.138086 0.736895 41 6 0 -6.567943 -0.787646 -0.950144 42 6 0 -7.878307 -0.136794 -0.563630 43 8 0 -8.884835 -0.485488 -1.388168 44 1 0 -9.679517 -0.009370 -1.078221 45 8 0 -8.039132 0.624900 0.373193 46 1 0 -6.241857 -0.348216 -1.902027 47 1 0 -6.751204 -1.851469 -1.141578 48 1 0 -5.823882 -1.081969 1.050010 49 1 0 -3.703921 -0.492733 -1.048798 50 1 0 -4.275027 -2.141672 -0.790173 51 1 0 -1.693695 -2.582756 -0.217155 52 1 0 -0.938534 0.047026 1.120407 53 1 0 -0.079351 -3.524816 -0.386173 54 6 0 1.755125 -4.560512 -0.689335 55 1 0 2.756321 -4.652584 -0.261923 56 1 0 1.261308 -5.537162 -0.633779 57 1 0 1.867831 -4.294450 -1.745683 58 6 0 0.774525 -3.919075 1.554831 59 1 0 0.156978 -3.208624 2.110482 60 1 0 0.317397 -4.911304 1.641395 61 1 0 1.762772 -3.958953 2.026381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1853659 0.0533377 0.0433684 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3626.7044078203 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.28D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.006031 -0.000931 0.010716 Ang= 1.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76475752 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000621506 -0.000329709 0.000187491 2 6 0.001700528 0.000392054 0.000514025 3 6 -0.000611033 -0.001334238 0.000020373 4 6 0.001138626 -0.000090412 0.001021788 5 7 0.002748862 0.001000386 -0.003117649 6 6 -0.000467891 -0.001412253 -0.000600293 7 7 -0.001684342 0.000737080 0.000785675 8 7 -0.001771066 0.000890028 -0.001382145 9 16 -0.001910414 0.000062058 0.001371027 10 8 0.002711663 -0.000573113 -0.000643191 11 8 -0.000250413 -0.001024609 -0.000275695 12 6 -0.000446209 0.000454936 0.000815010 13 1 -0.000695082 0.000061136 0.000996222 14 1 0.000038549 -0.000134129 -0.000061506 15 1 -0.001178931 0.000385080 0.000143467 16 6 0.000955293 0.000453324 -0.000068464 17 1 0.000210196 0.000123513 -0.000054314 18 1 0.000311275 -0.000814852 -0.000037400 19 1 0.000073665 0.000068363 0.000806550 20 6 -0.000516554 0.000038728 -0.000366289 21 6 0.000284901 -0.000861566 -0.000397298 22 6 0.000652635 -0.000873949 -0.000098819 23 6 -0.000305989 0.000280589 0.000164974 24 6 -0.000532253 0.000763469 -0.000253779 25 6 0.000201989 0.000040785 0.000749690 26 1 -0.000120690 0.000393417 0.000397368 27 1 -0.000013828 -0.000159284 0.000268551 28 9 -0.000270074 0.000108698 -0.000563828 29 1 0.000129748 0.000089901 0.000124234 30 1 0.000175558 -0.000207847 -0.000132263 31 6 0.000142826 0.002175197 -0.000719517 32 6 -0.000143162 -0.000801385 0.000120086 33 6 0.000441508 -0.001741528 -0.000186717 34 1 0.000593023 0.000332611 -0.000321604 35 8 -0.001282848 -0.001401051 0.002207923 36 1 0.001027935 0.000623544 -0.001964238 37 6 0.000085588 0.001369262 -0.000363775 38 6 -0.000347970 0.001388411 0.001882491 39 8 0.000049041 -0.000140252 -0.000952914 40 1 -0.000491975 -0.000175894 0.000110419 41 6 0.000226289 -0.000296296 -0.000405019 42 6 -0.000007766 0.000188765 0.000278823 43 8 0.000139293 0.000077445 -0.000263734 44 1 -0.000163611 0.000030503 0.000021871 45 8 -0.000108643 -0.000179984 -0.000036487 46 1 -0.000036106 0.000086952 0.000316421 47 1 -0.000018107 -0.000322312 -0.000062924 48 1 -0.000033790 0.000086996 -0.000459230 49 1 0.000012103 -0.000037124 0.000354106 50 1 -0.000492688 0.000175116 -0.000301053 51 1 -0.000046943 -0.000761929 0.000542759 52 1 -0.000153740 0.000412635 -0.000504218 53 1 -0.000145250 0.001066328 -0.000241655 54 6 -0.000279257 -0.000189352 -0.000048563 55 1 -0.000054723 0.000167263 0.000031572 56 1 -0.000100266 -0.000085561 -0.000306310 57 1 -0.000037034 -0.000103702 0.000112519 58 6 -0.000465606 -0.000414421 0.000505428 59 1 0.000560571 -0.000143972 0.000340943 60 1 -0.000069444 -0.000132466 -0.000114695 61 1 0.000020530 0.000218615 0.000113781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117649 RMS 0.000753061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006259441 RMS 0.000946061 Search for a local minimum. Step number 9 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.23D-03 DEPred=-1.59D-03 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 4.2996D+00 1.0230D+00 Trust test= 7.77D-01 RLast= 3.41D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00234 0.00249 0.00272 Eigenvalues --- 0.00395 0.00471 0.00530 0.00561 0.00795 Eigenvalues --- 0.01001 0.01120 0.01207 0.01427 0.01525 Eigenvalues --- 0.01581 0.01710 0.01813 0.02367 0.02431 Eigenvalues --- 0.02554 0.02665 0.02694 0.02725 0.02747 Eigenvalues --- 0.02772 0.02788 0.02807 0.02820 0.02830 Eigenvalues --- 0.02866 0.02871 0.02876 0.02888 0.02898 Eigenvalues --- 0.02989 0.03393 0.03507 0.03800 0.04032 Eigenvalues --- 0.04147 0.04235 0.04706 0.04749 0.04820 Eigenvalues --- 0.04915 0.05230 0.05363 0.05372 0.05499 Eigenvalues --- 0.05578 0.05596 0.05678 0.06116 0.06442 Eigenvalues --- 0.07403 0.07564 0.07761 0.07877 0.08384 Eigenvalues --- 0.08835 0.09383 0.09536 0.12148 0.12256 Eigenvalues --- 0.12786 0.15477 0.15920 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16016 0.16031 Eigenvalues --- 0.16071 0.16128 0.16569 0.16715 0.17865 Eigenvalues --- 0.18064 0.18542 0.19607 0.20674 0.21768 Eigenvalues --- 0.21939 0.21969 0.22000 0.22013 0.22941 Eigenvalues --- 0.23254 0.23719 0.24502 0.24517 0.24721 Eigenvalues --- 0.24794 0.24921 0.24966 0.24978 0.24999 Eigenvalues --- 0.25000 0.25000 0.26532 0.26934 0.27969 Eigenvalues --- 0.28485 0.28487 0.28564 0.28678 0.28742 Eigenvalues --- 0.29660 0.30293 0.30764 0.30837 0.31010 Eigenvalues --- 0.31693 0.31870 0.32016 0.32031 0.32047 Eigenvalues --- 0.32055 0.32059 0.32073 0.32097 0.32104 Eigenvalues --- 0.32121 0.32142 0.32166 0.32209 0.32272 Eigenvalues --- 0.32343 0.32371 0.32395 0.32633 0.33191 Eigenvalues --- 0.33198 0.33410 0.33696 0.33814 0.34237 Eigenvalues --- 0.39102 0.43531 0.44021 0.45717 0.46352 Eigenvalues --- 0.49345 0.50042 0.50200 0.50443 0.51948 Eigenvalues --- 0.53055 0.53844 0.54927 0.55512 0.56284 Eigenvalues --- 0.56335 0.56609 0.57313 0.59304 0.59560 Eigenvalues --- 0.61117 0.65959 0.70925 0.72331 0.75931 Eigenvalues --- 0.78696 1.01537 RFO step: Lambda=-2.67851346D-03 EMin= 2.29630574D-03 Quartic linear search produced a step of -0.12023. Iteration 1 RMS(Cart)= 0.13770751 RMS(Int)= 0.00345212 Iteration 2 RMS(Cart)= 0.00781126 RMS(Int)= 0.00003434 Iteration 3 RMS(Cart)= 0.00002703 RMS(Int)= 0.00003218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88403 -0.00057 0.00033 -0.00414 -0.00381 2.88022 R2 2.06588 -0.00085 -0.00046 0.00242 0.00196 2.06784 R3 2.90052 0.00054 -0.00005 0.00254 0.00249 2.90301 R4 2.92029 -0.00069 0.00031 -0.00385 -0.00354 2.91675 R5 2.68971 -0.00132 0.00016 -0.00564 -0.00548 2.68423 R6 2.52889 0.00054 -0.00009 0.00070 0.00061 2.52950 R7 2.68849 -0.00015 -0.00052 0.00083 0.00031 2.68880 R8 2.79238 -0.00061 0.00028 -0.00436 -0.00409 2.78830 R9 2.53309 0.00049 0.00041 -0.00299 -0.00259 2.53050 R10 2.81789 -0.00023 0.00054 -0.00501 -0.00448 2.81342 R11 2.51649 0.00052 0.00006 -0.00002 0.00004 2.51652 R12 2.52323 -0.00137 -0.00026 -0.00097 -0.00123 2.52200 R13 2.64434 0.00220 -0.00027 0.00582 0.00555 2.64989 R14 3.27574 0.00196 -0.00013 0.00968 0.00955 3.28529 R15 2.78202 -0.00154 -0.00059 -0.00090 -0.00149 2.78053 R16 2.77310 -0.00276 -0.00068 -0.00432 -0.00500 2.76811 R17 2.76742 -0.00094 -0.00018 -0.00346 -0.00364 2.76378 R18 3.40183 0.00042 0.00044 -0.00037 0.00007 3.40189 R19 2.06285 0.00099 0.00021 0.00241 0.00261 2.06546 R20 2.06139 0.00007 -0.00006 0.00095 0.00089 2.06228 R21 2.05948 -0.00125 -0.00019 -0.00150 -0.00170 2.05778 R22 2.06957 0.00017 0.00010 0.00024 0.00034 2.06991 R23 2.05879 0.00068 0.00005 0.00298 0.00304 2.06183 R24 2.05583 0.00027 -0.00005 0.00183 0.00178 2.05761 R25 2.66022 -0.00093 0.00027 -0.00482 -0.00455 2.65567 R26 2.65363 -0.00036 -0.00008 -0.00175 -0.00183 2.65181 R27 2.63014 0.00000 -0.00014 0.00002 -0.00012 2.63002 R28 2.05189 -0.00026 -0.00014 0.00052 0.00038 2.05226 R29 2.63147 -0.00132 -0.00024 -0.00181 -0.00206 2.62941 R30 2.05005 0.00014 0.00009 0.00008 0.00017 2.05022 R31 2.62746 -0.00078 -0.00035 -0.00020 -0.00055 2.62691 R32 2.54966 -0.00063 0.00015 -0.00207 -0.00192 2.54774 R33 2.63502 -0.00051 -0.00001 -0.00179 -0.00180 2.63322 R34 2.04977 0.00014 0.00007 0.00020 0.00028 2.05004 R35 2.05103 -0.00057 -0.00002 -0.00103 -0.00105 2.04998 R36 2.53403 0.00002 0.00020 -0.00193 -0.00173 2.53230 R37 2.05553 -0.00026 -0.00007 -0.00008 -0.00014 2.05539 R38 2.86533 -0.00042 -0.00016 -0.00020 -0.00037 2.86496 R39 2.05384 -0.00002 -0.00057 0.00463 0.00406 2.05789 R40 2.08542 0.00057 0.00007 0.00161 0.00169 2.08711 R41 2.67711 -0.00041 0.00016 -0.00314 -0.00298 2.67413 R42 2.93456 -0.00248 0.00026 -0.01080 -0.01054 2.92402 R43 1.84629 -0.00114 0.00002 -0.00254 -0.00253 1.84376 R44 2.89189 -0.00078 0.00022 -0.00392 -0.00370 2.88819 R45 2.07380 0.00028 0.00008 0.00078 0.00086 2.07466 R46 2.07258 0.00029 -0.00005 0.00169 0.00164 2.07421 R47 2.71201 -0.00095 -0.00004 -0.00175 -0.00179 2.71022 R48 2.89815 0.00043 0.00008 0.00051 0.00059 2.89875 R49 2.07914 0.00031 -0.00015 0.00239 0.00224 2.08138 R50 1.84530 -0.00048 -0.00002 -0.00101 -0.00104 1.84426 R51 2.85971 -0.00015 0.00015 -0.00156 -0.00142 2.85829 R52 2.07484 0.00014 0.00003 0.00067 0.00071 2.07554 R53 2.07177 0.00015 0.00005 0.00052 0.00057 2.07234 R54 2.54556 -0.00002 0.00000 -0.00040 -0.00040 2.54516 R55 2.30181 -0.00020 -0.00004 -0.00012 -0.00017 2.30164 R56 1.84602 -0.00015 -0.00004 -0.00027 -0.00031 1.84570 R57 2.06452 0.00016 0.00000 0.00097 0.00097 2.06549 R58 2.07077 0.00029 -0.00001 0.00150 0.00149 2.07226 R59 2.06954 0.00014 0.00004 0.00043 0.00048 2.07002 R60 2.06565 0.00060 -0.00003 0.00177 0.00175 2.06739 R61 2.07093 0.00011 0.00007 0.00037 0.00044 2.07138 R62 2.07059 0.00016 0.00005 0.00058 0.00063 2.07122 A1 1.88519 0.00050 0.00027 0.00003 0.00027 1.88546 A2 1.96734 -0.00013 0.00008 -0.00055 -0.00046 1.96688 A3 1.91972 -0.00077 -0.00003 -0.00421 -0.00424 1.91548 A4 1.86678 -0.00004 -0.00027 0.00701 0.00675 1.87353 A5 1.89265 -0.00041 0.00042 -0.00740 -0.00700 1.88565 A6 1.92948 0.00086 -0.00045 0.00496 0.00452 1.93400 A7 2.16253 -0.00033 0.00162 -0.01374 -0.01218 2.15035 A8 1.99752 -0.00059 -0.00162 0.01007 0.00838 2.00591 A9 2.12155 0.00090 0.00003 0.00263 0.00262 2.12417 A10 2.00358 -0.00015 -0.00051 0.00378 0.00328 2.00686 A11 2.21561 -0.00195 0.00207 -0.02279 -0.02074 2.19487 A12 2.06108 0.00207 -0.00171 0.01956 0.01785 2.07894 A13 2.13828 -0.00119 0.00005 -0.00454 -0.00448 2.13380 A14 2.16623 0.00123 -0.00005 0.00430 0.00424 2.17047 A15 1.97868 -0.00004 -0.00001 0.00025 0.00024 1.97892 A16 2.04222 0.00179 0.00102 -0.00070 0.00034 2.04256 A17 2.19613 -0.00161 -0.00167 0.00595 0.00425 2.20038 A18 2.04117 0.00588 0.00172 0.01267 0.01431 2.05548 A19 2.04446 -0.00422 0.00010 -0.02011 -0.02008 2.02438 A20 2.05930 0.00031 0.00115 -0.00773 -0.00654 2.05277 A21 2.08016 0.00626 0.00057 0.02930 0.02990 2.11006 A22 2.08271 -0.00436 -0.00108 -0.01555 -0.01666 2.06605 A23 2.04403 -0.00205 -0.00046 -0.00897 -0.00943 2.03460 A24 1.83109 -0.00221 0.00021 -0.01962 -0.01936 1.81173 A25 1.92905 -0.00169 -0.00193 0.01448 0.01239 1.94144 A26 1.79114 0.00611 0.00124 0.01381 0.01494 1.80608 A27 2.09390 0.00096 0.00100 -0.00714 -0.00610 2.08780 A28 1.88838 -0.00199 -0.00053 -0.00422 -0.00466 1.88372 A29 1.90559 -0.00031 0.00009 0.00533 0.00522 1.91081 A30 1.84685 0.00045 0.00171 -0.00586 -0.00414 1.84271 A31 1.88868 -0.00011 -0.00124 0.00811 0.00687 1.89555 A32 1.88743 0.00008 -0.00103 0.00638 0.00534 1.89277 A33 1.93269 -0.00032 -0.00002 -0.00325 -0.00327 1.92942 A34 1.94192 0.00004 -0.00005 0.00064 0.00059 1.94251 A35 1.96126 -0.00011 0.00061 -0.00548 -0.00488 1.95638 A36 1.94883 0.00010 -0.00001 -0.00027 -0.00028 1.94855 A37 1.89117 -0.00058 -0.00010 -0.00397 -0.00407 1.88709 A38 1.89563 -0.00100 -0.00066 -0.00188 -0.00255 1.89308 A39 1.89419 0.00039 -0.00041 0.00595 0.00554 1.89973 A40 1.91117 0.00048 0.00072 -0.00088 -0.00016 1.91100 A41 1.92287 0.00062 0.00046 0.00105 0.00151 1.92438 A42 2.06820 -0.00020 0.00048 -0.00389 -0.00342 2.06478 A43 2.14018 0.00086 0.00026 -0.00004 0.00021 2.14039 A44 2.07337 -0.00066 -0.00071 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A63 2.14091 0.00017 -0.00057 0.00489 0.00431 2.14522 A64 2.14813 -0.00014 0.00064 -0.00598 -0.00535 2.14278 A65 1.99381 -0.00003 -0.00007 0.00130 0.00122 1.99502 A66 1.87465 -0.00012 -0.00019 0.00253 0.00234 1.87700 A67 1.96117 0.00029 -0.00004 0.00237 0.00233 1.96350 A68 1.91907 0.00028 0.00036 -0.00146 -0.00109 1.91797 A69 1.86642 0.00009 0.00080 -0.00684 -0.00604 1.86038 A70 1.86863 0.00026 -0.00010 0.00262 0.00252 1.87115 A71 1.96832 -0.00078 -0.00080 0.00077 -0.00003 1.96828 A72 1.89068 -0.00035 0.00007 -0.00482 -0.00475 1.88593 A73 1.97990 -0.00103 -0.00062 -0.00131 -0.00193 1.97797 A74 1.91602 0.00031 -0.00022 0.00018 -0.00003 1.91598 A75 1.89893 0.00000 0.00085 -0.00626 -0.00540 1.89353 A76 1.87850 0.00004 -0.00053 0.00053 0.00000 1.87850 A77 1.91929 0.00084 0.00077 0.00368 0.00444 1.92373 A78 1.86796 -0.00010 -0.00026 0.00360 0.00333 1.87130 A79 1.85488 -0.00022 -0.00046 0.00205 0.00158 1.85645 A80 1.96442 0.00004 0.00037 -0.00417 -0.00382 1.96060 A81 1.91479 -0.00005 0.00031 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A100 1.87919 0.00008 -0.00015 0.00076 0.00062 1.87980 A101 1.88789 -0.00006 0.00018 -0.00071 -0.00053 1.88736 A102 1.95395 -0.00043 0.00023 -0.00366 -0.00343 1.95051 A103 1.92431 -0.00016 -0.00022 -0.00009 -0.00031 1.92399 A104 1.91918 0.00027 -0.00022 0.00328 0.00306 1.92224 A105 1.88878 0.00020 0.00023 -0.00084 -0.00062 1.88817 A106 1.89066 0.00008 0.00028 -0.00100 -0.00071 1.88994 A107 1.88522 0.00004 -0.00030 0.00244 0.00214 1.88736 D1 0.67254 0.00003 0.00533 -0.02531 -0.01998 0.65256 D2 -2.52872 -0.00033 0.00583 -0.04474 -0.03891 -2.56763 D3 2.73113 0.00022 0.00523 -0.01696 -0.01173 2.71940 D4 -0.47013 -0.00014 0.00573 -0.03639 -0.03067 -0.50079 D5 -1.39012 0.00067 0.00468 -0.01405 -0.00936 -1.39947 D6 1.69182 0.00031 0.00518 -0.03347 -0.02829 1.66352 D7 1.11893 -0.00034 -0.00177 0.00739 0.00562 1.12455 D8 -3.07006 -0.00032 -0.00166 0.00713 0.00547 -3.06458 D9 -0.98244 -0.00026 -0.00137 0.00671 0.00535 -0.97710 D10 -3.09488 0.00017 -0.00156 0.01163 0.01005 -3.08482 D11 -1.00068 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0.05348 0.04974 3.12627 D66 -1.13453 0.00066 -0.00352 0.05067 0.04717 -1.08735 D67 0.99424 0.00052 -0.00410 0.05262 0.04856 1.04281 D68 -1.27696 0.00032 -0.00320 0.03613 0.03293 -1.24404 D69 0.79517 0.00014 -0.00295 0.03331 0.03036 0.82553 D70 2.92394 -0.00001 -0.00352 0.03526 0.03175 2.95569 D71 1.02957 -0.00018 -0.00223 0.02763 0.02536 1.05493 D72 3.10170 -0.00037 -0.00198 0.02481 0.02279 3.12449 D73 -1.05271 -0.00052 -0.00256 0.02677 0.02418 -1.02853 D74 3.10674 0.00004 -0.00050 0.00332 0.00282 3.10956 D75 -0.03678 -0.00006 -0.00241 0.01491 0.01251 -0.02426 D76 0.02121 0.00009 -0.00110 0.00907 0.00797 0.02918 D77 -3.12230 -0.00002 -0.00300 0.02066 0.01766 -3.10464 D78 -3.09421 0.00007 0.00047 -0.00068 -0.00020 -3.09441 D79 0.03107 0.00001 -0.00127 0.01082 0.00955 0.04062 D80 -0.01112 -0.00001 0.00110 -0.00679 -0.00569 -0.01682 D81 3.11416 -0.00008 -0.00064 0.00471 0.00405 3.11821 D82 -0.01562 -0.00009 0.00050 -0.00579 -0.00529 -0.02091 D83 3.12755 -0.00011 -0.00019 -0.00126 -0.00145 3.12611 D84 3.12791 0.00001 0.00243 -0.01751 -0.01507 3.11284 D85 -0.01210 0.00000 0.00175 -0.01298 -0.01123 -0.02333 D86 -0.00027 0.00002 0.00012 0.00016 0.00029 0.00002 D87 -3.13562 -0.00001 -0.00038 0.00207 0.00169 -3.13393 D88 3.13977 0.00003 0.00079 -0.00427 -0.00348 3.13629 D89 0.00442 0.00000 0.00029 -0.00237 -0.00208 0.00234 D90 0.01009 0.00005 -0.00012 0.00206 0.00194 0.01204 D91 -3.13160 0.00010 -0.00026 0.00370 0.00343 -3.12817 D92 -3.13774 0.00008 0.00038 0.00016 0.00054 -3.13720 D93 0.00375 0.00013 0.00024 0.00180 0.00204 0.00579 D94 -0.00418 -0.00005 -0.00050 0.00132 0.00081 -0.00337 D95 -3.12957 0.00001 0.00123 -0.01008 -0.00886 -3.13843 D96 3.13751 -0.00010 -0.00036 -0.00035 -0.00071 3.13681 D97 0.01212 -0.00004 0.00137 -0.01175 -0.01038 0.00174 D98 -3.13174 -0.00041 0.00123 -0.02168 -0.02043 3.13101 D99 -0.01964 -0.00033 0.00091 -0.01230 -0.01141 -0.03105 D100 0.01318 -0.00044 0.00265 -0.03290 -0.03024 -0.01706 D101 3.12527 -0.00037 0.00233 -0.02353 -0.02121 3.10406 D102 -2.21872 0.00046 -0.00933 0.09854 0.08922 -2.12950 D103 -0.17084 0.00066 -0.00850 0.09312 0.08462 -0.08621 D104 2.03693 0.00007 -0.00930 0.09479 0.08549 2.12242 D105 0.94998 0.00039 -0.00905 0.09005 0.08100 1.03098 D106 2.99786 0.00059 -0.00822 0.08463 0.07640 3.07426 D107 -1.07756 0.00000 -0.00902 0.08630 0.07727 -1.00028 D108 2.01095 0.00113 -0.00504 0.09623 0.09119 2.10214 D109 -2.21946 0.00121 -0.00480 0.09637 0.09157 -2.12790 D110 -0.17004 0.00114 -0.00487 0.09568 0.09082 -0.07922 D111 -2.95138 0.00038 0.00605 -0.01442 -0.00837 -2.95975 D112 -0.84920 -0.00005 0.00481 -0.01450 -0.00969 -0.85889 D113 1.18964 0.00001 0.00486 -0.01367 -0.00881 1.18083 D114 1.30048 0.00022 0.00614 -0.01812 -0.01198 1.28850 D115 -2.88052 -0.00020 0.00490 -0.01820 -0.01330 -2.89383 D116 -0.84168 -0.00015 0.00495 -0.01737 -0.01242 -0.85411 D117 -0.74765 0.00039 0.00568 -0.01185 -0.00617 -0.75382 D118 1.35454 -0.00004 0.00444 -0.01193 -0.00749 1.34704 D119 -2.88981 0.00002 0.00449 -0.01110 -0.00661 -2.89642 D120 1.31170 -0.00004 0.00063 -0.00518 -0.00456 1.30714 D121 -2.86517 -0.00009 0.00087 -0.01010 -0.00924 -2.87440 D122 -0.75185 -0.00014 0.00166 -0.01741 -0.01575 -0.76760 D123 -0.81158 0.00020 0.00166 -0.00494 -0.00328 -0.81486 D124 1.29474 0.00015 0.00190 -0.00986 -0.00796 1.28678 D125 -2.87513 0.00010 0.00269 -0.01717 -0.01447 -2.88960 D126 -2.84061 -0.00015 0.00187 -0.01149 -0.00963 -2.85024 D127 -0.73429 -0.00020 0.00211 -0.01641 -0.01431 -0.74860 D128 1.37903 -0.00025 0.00289 -0.02372 -0.02083 1.35820 D129 -3.02403 -0.00011 0.00074 -0.01506 -0.01434 -3.03836 D130 1.12628 -0.00006 0.00043 -0.00949 -0.00906 1.11722 D131 -0.95748 -0.00019 0.00044 -0.01194 -0.01149 -0.96896 D132 -3.07547 0.00002 0.00034 -0.01274 -0.01240 -3.08786 D133 -0.97684 -0.00004 0.00011 -0.01325 -0.01315 -0.98999 D134 1.08410 0.00002 0.00009 -0.01229 -0.01220 1.07190 D135 -1.00867 -0.00019 0.00018 -0.01492 -0.01474 -1.02341 D136 1.08996 -0.00026 -0.00006 -0.01543 -0.01549 1.07447 D137 -3.13229 -0.00019 -0.00008 -0.01447 -0.01454 3.13635 D138 1.08371 0.00009 -0.00046 -0.00485 -0.00532 1.07840 D139 -3.10084 0.00002 -0.00070 -0.00536 -0.00607 -3.10691 D140 -1.03991 0.00009 -0.00072 -0.00440 -0.00512 -1.04503 D141 -2.96270 0.00007 -0.00266 0.02864 0.02597 -2.93672 D142 0.18579 -0.00003 -0.00302 0.02542 0.02240 0.20819 D143 1.19724 0.00022 -0.00264 0.03074 0.02810 1.22533 D144 -1.93746 0.00012 -0.00299 0.02752 0.02452 -1.91294 D145 -0.81273 0.00022 -0.00242 0.02950 0.02708 -0.78565 D146 2.33576 0.00013 -0.00277 0.02628 0.02351 2.35927 D147 -3.12141 -0.00001 -0.00022 0.00072 0.00050 -3.12091 D148 0.01354 0.00009 0.00012 0.00383 0.00395 0.01749 Item Value Threshold Converged? Maximum Force 0.006259 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.868819 0.001800 NO RMS Displacement 0.139817 0.001200 NO Predicted change in Energy=-1.642573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.765420 -3.438362 0.138029 2 6 0 1.397921 -2.059885 -0.012836 3 6 0 0.672559 -0.849310 0.148389 4 6 0 1.437299 0.337545 -0.027842 5 7 0 2.756316 0.310410 -0.257188 6 6 0 3.340822 -0.885756 -0.287613 7 7 0 2.720593 -2.065434 -0.218343 8 7 0 4.724780 -0.931230 -0.508805 9 16 0 5.741861 0.412189 -0.080837 10 8 0 7.098548 -0.131377 -0.178963 11 8 0 5.300786 1.034071 1.167247 12 6 0 5.507495 1.566414 -1.442295 13 1 0 6.123137 2.436162 -1.199069 14 1 0 5.856895 1.095068 -2.362467 15 1 0 4.452232 1.830373 -1.492482 16 6 0 5.375886 -2.247742 -0.597434 17 1 0 5.383936 -2.760449 0.370477 18 1 0 4.818786 -2.854394 -1.313009 19 1 0 6.399063 -2.104030 -0.940980 20 6 0 0.874382 1.714926 0.021720 21 6 0 1.624046 2.718597 0.658573 22 6 0 1.164126 4.031456 0.701334 23 6 0 -0.041989 4.337840 0.078859 24 6 0 -0.797395 3.375587 -0.581300 25 6 0 -0.332681 2.062119 -0.604091 26 1 0 -0.912125 1.303048 -1.118724 27 1 0 -1.726530 3.658017 -1.064838 28 9 0 -0.488360 5.609645 0.109169 29 1 0 1.725312 4.813651 1.201651 30 1 0 2.575400 2.459230 1.113628 31 6 0 -0.739248 -0.738761 0.562744 32 6 0 -1.793893 -1.525642 0.309283 33 6 0 -3.182394 -1.240768 0.847230 34 1 0 -3.495917 -2.117852 1.440724 35 8 0 -3.206182 -0.130214 1.723918 36 1 0 -3.814209 0.535907 1.351726 37 6 0 -4.182520 -1.100029 -0.325011 38 6 0 -5.548127 -0.565426 0.105358 39 8 0 -5.374531 0.837198 0.349066 40 1 0 -6.223161 1.151748 0.714228 41 6 0 -6.623487 -0.782831 -0.966714 42 6 0 -7.955526 -0.186740 -0.569054 43 8 0 -8.955023 -0.588228 -1.377624 44 1 0 -9.765366 -0.143960 -1.061525 45 8 0 -8.140356 0.573565 0.364349 46 1 0 -6.314978 -0.317578 -1.912596 47 1 0 -6.768791 -1.850101 -1.172715 48 1 0 -5.867641 -1.071991 1.029709 49 1 0 -3.777885 -0.410968 -1.077855 50 1 0 -4.293457 -2.079667 -0.807488 51 1 0 -1.729284 -2.414513 -0.316521 52 1 0 -0.960620 0.133557 1.173539 53 1 0 -0.245481 -3.394576 -0.278575 54 6 0 1.529858 -4.528319 -0.628493 55 1 0 2.536352 -4.668735 -0.226098 56 1 0 0.988002 -5.478360 -0.548903 57 1 0 1.627520 -4.279405 -1.690765 58 6 0 0.650502 -3.798509 1.634496 59 1 0 0.068888 -3.054704 2.187083 60 1 0 0.161717 -4.772359 1.753650 61 1 0 1.647577 -3.859725 2.085502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1838773 0.0523722 0.0426538 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3613.4359813574 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.28D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.006774 0.000566 0.009641 Ang= 1.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76459346 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000598745 -0.002289289 -0.000938825 2 6 0.002093136 0.001914092 0.000419690 3 6 -0.001539163 -0.002171278 0.001320393 4 6 0.001457761 -0.000108065 -0.000554868 5 7 -0.003452935 0.002275787 0.000017019 6 6 -0.003727236 -0.003883632 0.001201267 7 7 0.001989809 0.001042381 -0.000677439 8 7 0.000601347 0.002085204 0.001873823 9 16 -0.001671676 0.000910807 -0.005147057 10 8 -0.001015234 0.000131148 0.002706237 11 8 0.001672767 -0.002182047 -0.000078280 12 6 0.001223498 0.001035056 -0.000335616 13 1 0.000246568 -0.000720808 0.000324618 14 1 0.000505556 0.000278569 -0.000502691 15 1 0.001035544 -0.000258901 -0.000111569 16 6 -0.001372118 -0.000734009 -0.000327533 17 1 0.000017544 -0.000458479 -0.000230567 18 1 0.000011925 0.000660544 0.000131625 19 1 0.000812676 0.000105799 -0.000483843 20 6 -0.000532164 -0.000538531 -0.001478027 21 6 0.000033631 0.000053821 0.001399124 22 6 -0.000036474 -0.000178636 0.000065554 23 6 -0.000240564 -0.000109567 -0.000216924 24 6 -0.000077475 0.000215944 0.000049890 25 6 0.001084918 0.000741568 -0.000392558 26 1 -0.000120265 -0.000001774 0.000104147 27 1 -0.000004088 -0.000029437 0.000231074 28 9 0.000368188 0.000041612 0.000392512 29 1 0.000167060 -0.000007945 0.000162784 30 1 0.000551556 -0.000255724 -0.000346902 31 6 0.000452955 0.000793362 0.000587100 32 6 0.002569719 -0.000958358 -0.000023019 33 6 0.000262626 -0.000307217 -0.001148725 34 1 -0.000406513 -0.000747212 -0.001289401 35 8 -0.002390853 0.000218214 0.002389444 36 1 0.001037017 0.000380004 0.000493310 37 6 -0.000845428 0.000210310 -0.000102368 38 6 0.000054579 -0.001145242 -0.000102288 39 8 0.000140655 0.000761920 -0.001219637 40 1 0.000347933 -0.000078001 0.000036475 41 6 0.000149375 -0.000284320 -0.000659174 42 6 0.000100277 -0.000099491 -0.000318829 43 8 0.000261955 -0.000043549 -0.000065482 44 1 0.000079062 -0.000157274 -0.000027088 45 8 -0.000387312 0.000200997 0.000460852 46 1 0.000053349 0.000243562 0.000125971 47 1 -0.000069464 -0.000174311 0.000257220 48 1 0.000177855 0.000136506 0.000769537 49 1 0.000045200 -0.000075052 0.000007920 50 1 0.000210213 -0.000171124 0.000373535 51 1 0.002009069 0.000068969 0.001910978 52 1 0.000132949 0.000556799 -0.000193835 53 1 -0.003542000 0.002625507 -0.001071686 54 6 0.000305181 0.000061135 -0.000245824 55 1 0.000107459 -0.000021248 0.000119662 56 1 -0.000186319 0.000027972 0.000168146 57 1 -0.000013651 -0.000018582 0.000061900 58 6 -0.000138399 0.000530468 0.000287501 59 1 0.000075581 -0.000151506 0.000002645 60 1 -0.000138939 0.000027743 -0.000046518 61 1 0.000060521 0.000024811 -0.000115379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005147057 RMS 0.001075390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010747610 RMS 0.001751628 Search for a local minimum. Step number 10 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.64D-04 DEPred=-1.64D-03 R=-9.99D-02 Trust test=-9.99D-02 RLast= 4.50D-01 DXMaxT set to 1.28D+00 ITU= -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55324. Iteration 1 RMS(Cart)= 0.07712873 RMS(Int)= 0.00105125 Iteration 2 RMS(Cart)= 0.00234520 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88022 0.00093 0.00211 0.00000 0.00211 2.88232 R2 2.06784 -0.00421 -0.00108 0.00000 -0.00108 2.06676 R3 2.90301 -0.00024 -0.00138 0.00000 -0.00138 2.90163 R4 2.91675 0.00028 0.00196 0.00000 0.00196 2.91871 R5 2.68423 0.00500 0.00303 0.00000 0.00303 2.68727 R6 2.52950 0.00136 -0.00034 0.00000 -0.00034 2.52916 R7 2.68880 -0.00096 -0.00017 0.00000 -0.00017 2.68863 R8 2.78830 0.00357 0.00226 0.00000 0.00226 2.79056 R9 2.53050 0.00126 0.00143 0.00000 0.00143 2.53193 R10 2.81342 0.00068 0.00248 0.00000 0.00248 2.81589 R11 2.51652 -0.00160 -0.00002 0.00000 -0.00002 2.51650 R12 2.52200 -0.00031 0.00068 0.00000 0.00068 2.52268 R13 2.64989 -0.00221 -0.00307 0.00000 -0.00307 2.64682 R14 3.28529 -0.00350 -0.00529 0.00000 -0.00529 3.28001 R15 2.78053 0.00100 0.00083 0.00000 0.00083 2.78136 R16 2.76811 0.00060 0.00277 0.00000 0.00277 2.77087 R17 2.76378 -0.00034 0.00201 0.00000 0.00201 2.76580 R18 3.40189 -0.00068 -0.00004 0.00000 -0.00004 3.40185 R19 2.06546 -0.00010 -0.00145 0.00000 -0.00145 2.06401 R20 2.06228 -0.00043 -0.00049 0.00000 -0.00049 2.06179 R21 2.05778 0.00105 0.00094 0.00000 0.00094 2.05872 R22 2.06991 -0.00023 -0.00019 0.00000 -0.00019 2.06972 R23 2.06183 -0.00062 -0.00168 0.00000 -0.00168 2.06015 R24 2.05761 -0.00092 -0.00099 0.00000 -0.00099 2.05662 R25 2.65567 0.00093 0.00251 0.00000 0.00251 2.65819 R26 2.65181 0.00034 0.00101 0.00000 0.00101 2.65282 R27 2.63002 0.00033 0.00007 0.00000 0.00007 2.63008 R28 2.05226 -0.00053 -0.00021 0.00000 -0.00021 2.05205 R29 2.62941 -0.00028 0.00114 0.00000 0.00114 2.63055 R30 2.05022 0.00010 -0.00010 0.00000 -0.00010 2.05013 R31 2.62691 -0.00027 0.00030 0.00000 0.00030 2.62721 R32 2.54774 0.00053 0.00106 0.00000 0.00106 2.54880 R33 2.63322 0.00035 0.00100 0.00000 0.00100 2.63422 R34 2.05004 0.00005 -0.00015 0.00000 -0.00015 2.04989 R35 2.04998 -0.00009 0.00058 0.00000 0.00058 2.05056 R36 2.53230 0.00134 0.00096 0.00000 0.00096 2.53326 R37 2.05539 0.00021 0.00008 0.00000 0.00008 2.05547 R38 2.86496 -0.00115 0.00020 0.00000 0.00020 2.86516 R39 2.05789 -0.00232 -0.00224 0.00000 -0.00224 2.05565 R40 2.08711 0.00080 -0.00093 0.00000 -0.00093 2.08617 R41 2.67413 0.00168 0.00165 0.00000 0.00165 2.67578 R42 2.92402 0.00073 0.00583 0.00000 0.00583 2.92985 R43 1.84376 0.00068 0.00140 0.00000 0.00140 1.84516 R44 2.88819 0.00087 0.00205 0.00000 0.00205 2.89024 R45 2.07466 0.00002 -0.00048 0.00000 -0.00048 2.07419 R46 2.07421 -0.00029 -0.00091 0.00000 -0.00091 2.07331 R47 2.71022 -0.00086 0.00099 0.00000 0.00099 2.71121 R48 2.89875 0.00040 -0.00033 0.00000 -0.00033 2.89842 R49 2.08138 -0.00031 -0.00124 0.00000 -0.00124 2.08014 R50 1.84426 0.00035 0.00057 0.00000 0.00057 1.84483 R51 2.85829 0.00006 0.00078 0.00000 0.00078 2.85908 R52 2.07554 -0.00011 -0.00039 0.00000 -0.00039 2.07515 R53 2.07234 -0.00018 -0.00032 0.00000 -0.00032 2.07203 R54 2.54516 0.00033 0.00022 0.00000 0.00022 2.54538 R55 2.30164 0.00012 0.00009 0.00000 0.00009 2.30173 R56 1.84570 0.00007 0.00017 0.00000 0.00017 1.84588 R57 2.06549 -0.00009 -0.00053 0.00000 -0.00053 2.06495 R58 2.07226 -0.00021 -0.00083 0.00000 -0.00083 2.07144 R59 2.07002 0.00004 -0.00026 0.00000 -0.00026 2.06976 R60 2.06739 0.00002 -0.00097 0.00000 -0.00097 2.06643 R61 2.07138 0.00001 -0.00024 0.00000 -0.00024 2.07113 R62 2.07122 -0.00003 -0.00035 0.00000 -0.00035 2.07087 A1 1.88546 0.00104 -0.00015 0.00000 -0.00014 1.88532 A2 1.96688 -0.00044 0.00025 0.00000 0.00025 1.96713 A3 1.91548 -0.00048 0.00235 0.00000 0.00235 1.91783 A4 1.87353 -0.00056 -0.00373 0.00000 -0.00374 1.86979 A5 1.88565 -0.00002 0.00387 0.00000 0.00388 1.88953 A6 1.93400 0.00049 -0.00250 0.00000 -0.00250 1.93150 A7 2.15035 0.00864 0.00674 0.00000 0.00675 2.15710 A8 2.00591 -0.00762 -0.00464 0.00000 -0.00462 2.00129 A9 2.12417 -0.00103 -0.00145 0.00000 -0.00144 2.12273 A10 2.00686 -0.00165 -0.00182 0.00000 -0.00182 2.00504 A11 2.19487 0.01010 0.01147 0.00000 0.01148 2.20635 A12 2.07894 -0.00850 -0.00988 0.00000 -0.00988 2.06906 A13 2.13380 0.00139 0.00248 0.00000 0.00248 2.13628 A14 2.17047 -0.00286 -0.00235 0.00000 -0.00235 2.16812 A15 1.97892 0.00147 -0.00013 0.00000 -0.00013 1.97879 A16 2.04256 0.00064 -0.00019 0.00000 -0.00019 2.04237 A17 2.20038 -0.00060 -0.00235 0.00000 -0.00233 2.19805 A18 2.05548 -0.00652 -0.00792 0.00000 -0.00789 2.04759 A19 2.02438 0.00724 0.01111 0.00000 0.01113 2.03552 A20 2.05277 0.00136 0.00362 0.00000 0.00361 2.05637 A21 2.11006 -0.01075 -0.01654 0.00000 -0.01655 2.09351 A22 2.06605 0.00512 0.00922 0.00000 0.00923 2.07527 A23 2.03460 0.00577 0.00522 0.00000 0.00522 2.03982 A24 1.81173 0.00466 0.01071 0.00000 0.01070 1.82243 A25 1.94144 -0.00015 -0.00686 0.00000 -0.00682 1.93463 A26 1.80608 -0.00551 -0.00827 0.00000 -0.00824 1.79784 A27 2.08780 0.00050 0.00337 0.00000 0.00336 2.09116 A28 1.88372 0.00066 0.00258 0.00000 0.00256 1.88628 A29 1.91081 -0.00092 -0.00289 0.00000 -0.00284 1.90797 A30 1.84271 0.00149 0.00229 0.00000 0.00229 1.84500 A31 1.89555 -0.00079 -0.00380 0.00000 -0.00380 1.89175 A32 1.89277 -0.00052 -0.00296 0.00000 -0.00295 1.88982 A33 1.92942 -0.00001 0.00181 0.00000 0.00181 1.93123 A34 1.94251 -0.00036 -0.00033 0.00000 -0.00033 1.94218 A35 1.95638 0.00024 0.00270 0.00000 0.00271 1.95909 A36 1.94855 0.00020 0.00016 0.00000 0.00016 1.94871 A37 1.88709 0.00009 0.00225 0.00000 0.00225 1.88935 A38 1.89308 0.00024 0.00141 0.00000 0.00141 1.89449 A39 1.89973 -0.00041 -0.00307 0.00000 -0.00307 1.89667 A40 1.91100 -0.00012 0.00009 0.00000 0.00009 1.91109 A41 1.92438 0.00000 -0.00083 0.00000 -0.00083 1.92355 A42 2.06478 0.00127 0.00189 0.00000 0.00189 2.06667 A43 2.14039 -0.00026 -0.00012 0.00000 -0.00012 2.14027 A44 2.07631 -0.00100 -0.00162 0.00000 -0.00162 2.07468 A45 2.10755 0.00047 0.00089 0.00000 0.00089 2.10844 A46 2.07902 -0.00051 -0.00091 0.00000 -0.00091 2.07811 A47 2.09659 0.00004 0.00004 0.00000 0.00004 2.09663 A48 2.07193 0.00006 0.00005 0.00000 0.00005 2.07198 A49 2.12155 0.00018 0.00039 0.00000 0.00039 2.12194 A50 2.08969 -0.00024 -0.00043 0.00000 -0.00043 2.08926 A51 2.13067 -0.00017 -0.00024 0.00000 -0.00024 2.13043 A52 2.07676 0.00008 -0.00005 0.00000 -0.00005 2.07671 A53 2.07573 0.00010 0.00030 0.00000 0.00030 2.07603 A54 2.07034 0.00029 0.00017 0.00000 0.00017 2.07051 A55 2.09080 -0.00034 0.00016 0.00000 0.00016 2.09096 A56 2.12204 0.00006 -0.00032 0.00000 -0.00032 2.12172 A57 2.10923 0.00036 0.00085 0.00000 0.00085 2.11008 A58 2.09197 -0.00021 0.00021 0.00000 0.00022 2.09219 A59 2.08196 -0.00015 -0.00111 0.00000 -0.00111 2.08085 A60 2.28622 0.00708 0.01332 0.00000 0.01332 2.29955 A61 1.99603 -0.00353 -0.00720 0.00000 -0.00719 1.98884 A62 2.00092 -0.00356 -0.00612 0.00000 -0.00611 1.99480 A63 2.14522 -0.00116 -0.00238 0.00000 -0.00238 2.14284 A64 2.14278 0.00159 0.00296 0.00000 0.00296 2.14574 A65 1.99502 -0.00044 -0.00067 0.00000 -0.00067 1.99435 A66 1.87700 -0.00033 -0.00130 0.00000 -0.00130 1.87570 A67 1.96350 -0.00240 -0.00129 0.00000 -0.00129 1.96221 A68 1.91797 0.00151 0.00060 0.00000 0.00060 1.91858 A69 1.86038 0.00130 0.00334 0.00000 0.00334 1.86372 A70 1.87115 -0.00089 -0.00139 0.00000 -0.00139 1.86975 A71 1.96828 0.00080 0.00002 0.00000 0.00002 1.96830 A72 1.88593 0.00157 0.00263 0.00000 0.00263 1.88856 A73 1.97797 0.00042 0.00107 0.00000 0.00107 1.97903 A74 1.91598 -0.00030 0.00002 0.00000 0.00002 1.91600 A75 1.89353 0.00031 0.00299 0.00000 0.00299 1.89652 A76 1.87850 0.00024 0.00000 0.00000 0.00000 1.87850 A77 1.92373 -0.00069 -0.00246 0.00000 -0.00245 1.92128 A78 1.87130 -0.00001 -0.00184 0.00000 -0.00184 1.86945 A79 1.85645 0.00017 -0.00087 0.00000 -0.00087 1.85558 A80 1.96060 0.00024 0.00211 0.00000 0.00211 1.96272 A81 1.91203 0.00001 0.00153 0.00000 0.00154 1.91356 A82 1.92008 0.00009 0.00157 0.00000 0.00157 1.92165 A83 1.92016 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1.88765 A102 1.95051 -0.00017 0.00190 0.00000 0.00190 1.95241 A103 1.92399 -0.00004 0.00017 0.00000 0.00018 1.92417 A104 1.92224 0.00019 -0.00169 0.00000 -0.00169 1.92055 A105 1.88817 0.00008 0.00034 0.00000 0.00034 1.88851 A106 1.88994 0.00005 0.00039 0.00000 0.00039 1.89034 A107 1.88736 -0.00011 -0.00118 0.00000 -0.00118 1.88618 D1 0.65256 0.00059 0.01105 0.00000 0.01105 0.66361 D2 -2.56763 0.00028 0.02153 0.00000 0.02153 -2.54610 D3 2.71940 0.00031 0.00649 0.00000 0.00649 2.72588 D4 -0.50079 0.00000 0.01697 0.00000 0.01697 -0.48383 D5 -1.39947 0.00028 0.00518 0.00000 0.00517 -1.39430 D6 1.66352 -0.00003 0.01565 0.00000 0.01565 1.67918 D7 1.12455 -0.00047 -0.00311 0.00000 -0.00311 1.12144 D8 -3.06458 -0.00044 -0.00303 0.00000 -0.00303 -3.06761 D9 -0.97710 -0.00036 -0.00296 0.00000 -0.00296 -0.98005 D10 -3.08482 0.00019 -0.00556 0.00000 -0.00556 -3.09038 D11 -0.99077 0.00022 -0.00548 0.00000 -0.00548 -0.99625 D12 1.09671 0.00030 -0.00541 0.00000 -0.00541 1.09131 D13 -1.02951 0.00011 -0.00448 0.00000 -0.00449 -1.03400 D14 1.06454 0.00013 -0.00440 0.00000 -0.00440 1.06014 D15 -3.13116 0.00021 -0.00433 0.00000 -0.00433 -3.13549 D16 1.00376 0.00059 -0.01056 0.00000 -0.01056 0.99320 D17 3.10420 0.00055 -0.00875 0.00000 -0.00875 3.09545 D18 -1.09775 0.00051 -0.01116 0.00000 -0.01116 -1.10891 D19 -1.04816 -0.00038 -0.01395 0.00000 -0.01395 -1.06210 D20 1.05229 -0.00042 -0.01214 0.00000 -0.01214 1.04015 D21 3.13352 -0.00046 -0.01455 0.00000 -0.01455 3.11898 D22 -3.09606 0.00004 -0.01032 0.00000 -0.01032 -3.10638 D23 -0.99561 0.00000 -0.00851 0.00000 -0.00851 -1.00412 D24 1.08562 -0.00005 -0.01092 0.00000 -0.01092 1.07470 D25 3.13846 -0.00145 0.01231 0.00000 0.01229 -3.13243 D26 0.07420 -0.00018 0.01609 0.00000 0.01606 0.09027 D27 0.08065 -0.00088 0.00121 0.00000 0.00121 0.08186 D28 -2.98360 0.00040 0.00500 0.00000 0.00498 -2.97862 D29 -3.08134 0.00006 -0.01562 0.00000 -0.01566 -3.09700 D30 -0.01705 0.00024 -0.00501 0.00000 -0.00499 -0.02204 D31 -0.05976 0.00056 0.00140 0.00000 0.00139 -0.05837 D32 3.08248 0.00045 0.00079 0.00000 0.00080 3.08328 D33 3.01000 0.00024 -0.00104 0.00000 -0.00107 3.00893 D34 -0.13094 0.00013 -0.00165 0.00000 -0.00167 -0.13260 D35 -0.60643 -0.00318 0.02495 0.00000 0.02495 -0.58148 D36 2.54163 -0.00210 0.01954 0.00000 0.01954 2.56117 D37 2.61540 -0.00218 0.02848 0.00000 0.02848 2.64388 D38 -0.51972 -0.00110 0.02307 0.00000 0.02306 -0.49666 D39 -0.02375 0.00026 -0.00024 0.00000 -0.00023 -0.02397 D40 3.11726 0.00036 0.00031 0.00000 0.00031 3.11757 D41 2.44763 0.00047 0.00039 0.00000 0.00039 2.44802 D42 -0.75756 0.00068 0.00330 0.00000 0.00329 -0.75427 D43 -0.69336 0.00037 -0.00017 0.00000 -0.00016 -0.69352 D44 2.38463 0.00057 0.00274 0.00000 0.00275 2.38738 D45 0.10069 -0.00094 -0.00416 0.00000 -0.00417 0.09652 D46 -3.12699 0.00116 0.01073 0.00000 0.01078 -3.11621 D47 -0.08062 0.00072 0.00674 0.00000 0.00673 -0.07389 D48 -3.13747 -0.00075 -0.00735 0.00000 -0.00731 3.13840 D49 0.45441 -0.00121 -0.00912 0.00000 -0.00911 0.44530 D50 -3.10055 0.00064 -0.01344 0.00000 -0.01343 -3.11398 D51 -2.76457 0.00037 0.00387 0.00000 0.00386 -2.76071 D52 -0.03635 0.00222 -0.00044 0.00000 -0.00045 -0.03680 D53 2.92689 0.00322 0.06620 0.00000 0.06618 2.99307 D54 0.65959 -0.00063 0.05879 0.00000 0.05876 0.71835 D55 -1.39043 0.00361 0.06977 0.00000 0.06978 -1.32065 D56 0.19156 0.00146 0.06936 0.00000 0.06937 0.26093 D57 -2.07573 -0.00239 0.06196 0.00000 0.06195 -2.01379 D58 2.15743 0.00185 0.07293 0.00000 0.07296 2.23040 D59 -1.20537 0.00133 -0.00046 0.00000 -0.00047 -1.20584 D60 0.88389 0.00101 -0.00270 0.00000 -0.00270 0.88119 D61 2.97069 0.00120 -0.00160 0.00000 -0.00161 2.96907 D62 1.54057 -0.00080 -0.00984 0.00000 -0.00983 1.53074 D63 -2.65335 -0.00112 -0.01208 0.00000 -0.01207 -2.66542 D64 -0.56656 -0.00094 -0.01098 0.00000 -0.01097 -0.57753 D65 3.12627 -0.00223 -0.02752 0.00000 -0.02753 3.09874 D66 -1.08735 -0.00184 -0.02610 0.00000 -0.02610 -1.11346 D67 1.04281 -0.00234 -0.02687 0.00000 -0.02688 1.01593 D68 -1.24404 0.00085 -0.01822 0.00000 -0.01822 -1.26225 D69 0.82553 0.00123 -0.01679 0.00000 -0.01679 0.80873 D70 2.95569 0.00073 -0.01756 0.00000 -0.01757 2.93812 D71 1.05493 0.00132 -0.01403 0.00000 -0.01402 1.04091 D72 3.12449 0.00171 -0.01261 0.00000 -0.01260 3.11190 D73 -1.02853 0.00120 -0.01338 0.00000 -0.01337 -1.04190 D74 3.10956 0.00004 -0.00156 0.00000 -0.00156 3.10800 D75 -0.02426 -0.00009 -0.00692 0.00000 -0.00692 -0.03119 D76 0.02918 -0.00018 -0.00441 0.00000 -0.00441 0.02477 D77 -3.10464 -0.00031 -0.00977 0.00000 -0.00977 -3.11441 D78 -3.09441 -0.00007 0.00011 0.00000 0.00011 -3.09430 D79 0.04062 -0.00022 -0.00528 0.00000 -0.00528 0.03534 D80 -0.01682 0.00022 0.00315 0.00000 0.00315 -0.01366 D81 3.11821 0.00006 -0.00224 0.00000 -0.00224 3.11597 D82 -0.02091 0.00004 0.00292 0.00000 0.00292 -0.01798 D83 3.12611 -0.00004 0.00080 0.00000 0.00080 3.12691 D84 3.11284 0.00017 0.00834 0.00000 0.00834 3.12118 D85 -0.02333 0.00009 0.00621 0.00000 0.00621 -0.01712 D86 0.00002 0.00004 -0.00016 0.00000 -0.00016 -0.00014 D87 -3.13393 -0.00007 -0.00093 0.00000 -0.00093 -3.13487 D88 3.13629 0.00012 0.00193 0.00000 0.00193 3.13822 D89 0.00234 0.00001 0.00115 0.00000 0.00115 0.00349 D90 0.01204 -0.00001 -0.00107 0.00000 -0.00107 0.01096 D91 -3.12817 0.00000 -0.00190 0.00000 -0.00190 -3.13006 D92 -3.13720 0.00010 -0.00030 0.00000 -0.00030 -3.13750 D93 0.00579 0.00011 -0.00113 0.00000 -0.00113 0.00466 D94 -0.00337 -0.00011 -0.00045 0.00000 -0.00045 -0.00382 D95 -3.13843 0.00004 0.00490 0.00000 0.00490 -3.13353 D96 3.13681 -0.00013 0.00039 0.00000 0.00039 3.13720 D97 0.00174 0.00003 0.00574 0.00000 0.00574 0.00749 D98 3.13101 0.00023 0.01130 0.00000 0.01130 -3.14087 D99 -0.03105 -0.00019 0.00631 0.00000 0.00631 -0.02474 D100 -0.01706 -0.00085 0.01673 0.00000 0.01673 -0.00034 D101 3.10406 -0.00127 0.01173 0.00000 0.01174 3.11580 D102 -2.12950 -0.00033 -0.04936 0.00000 -0.04936 -2.17886 D103 -0.08621 -0.00031 -0.04682 0.00000 -0.04682 -0.13303 D104 2.12242 0.00011 -0.04730 0.00000 -0.04730 2.07512 D105 1.03098 0.00003 -0.04481 0.00000 -0.04481 0.98617 D106 3.07426 0.00005 -0.04227 0.00000 -0.04227 3.03200 D107 -1.00028 0.00048 -0.04275 0.00000 -0.04275 -1.04303 D108 2.10214 0.00086 -0.05045 0.00000 -0.05045 2.05168 D109 -2.12790 -0.00005 -0.05066 0.00000 -0.05066 -2.17856 D110 -0.07922 0.00012 -0.05024 0.00000 -0.05025 -0.12946 D111 -2.95975 -0.00014 0.00463 0.00000 0.00463 -2.95512 D112 -0.85889 0.00023 0.00536 0.00000 0.00536 -0.85353 D113 1.18083 0.00024 0.00487 0.00000 0.00487 1.18570 D114 1.28850 -0.00005 0.00663 0.00000 0.00663 1.29513 D115 -2.89383 0.00032 0.00736 0.00000 0.00736 -2.88647 D116 -0.85411 0.00033 0.00687 0.00000 0.00687 -0.84723 D117 -0.75382 -0.00152 0.00341 0.00000 0.00341 -0.75040 D118 1.34704 -0.00115 0.00414 0.00000 0.00414 1.35119 D119 -2.89642 -0.00115 0.00366 0.00000 0.00366 -2.89276 D120 1.30714 -0.00048 0.00252 0.00000 0.00252 1.30966 D121 -2.87440 -0.00012 0.00511 0.00000 0.00511 -2.86929 D122 -0.76760 0.00009 0.00871 0.00000 0.00871 -0.75889 D123 -0.81486 -0.00054 0.00181 0.00000 0.00181 -0.81305 D124 1.28678 -0.00018 0.00440 0.00000 0.00440 1.29118 D125 -2.88960 0.00003 0.00801 0.00000 0.00800 -2.88160 D126 -2.85024 -0.00029 0.00533 0.00000 0.00533 -2.84491 D127 -0.74860 0.00006 0.00792 0.00000 0.00792 -0.74068 D128 1.35820 0.00027 0.01152 0.00000 0.01152 1.36972 D129 -3.03836 0.00016 0.00793 0.00000 0.00793 -3.03043 D130 1.11722 -0.00028 0.00501 0.00000 0.00501 1.12223 D131 -0.96896 -0.00003 0.00636 0.00000 0.00635 -0.96261 D132 -3.08786 0.00012 0.00686 0.00000 0.00686 -3.08101 D133 -0.98999 -0.00013 0.00727 0.00000 0.00727 -0.98271 D134 1.07190 -0.00004 0.00675 0.00000 0.00675 1.07865 D135 -1.02341 0.00055 0.00816 0.00000 0.00815 -1.01526 D136 1.07447 0.00029 0.00857 0.00000 0.00857 1.08304 D137 3.13635 0.00038 0.00805 0.00000 0.00804 -3.13879 D138 1.07840 -0.00007 0.00294 0.00000 0.00294 1.08134 D139 -3.10691 -0.00033 0.00336 0.00000 0.00336 -3.10355 D140 -1.04503 -0.00023 0.00283 0.00000 0.00283 -1.04219 D141 -2.93672 -0.00007 -0.01437 0.00000 -0.01437 -2.95109 D142 0.20819 0.00009 -0.01239 0.00000 -0.01239 0.19580 D143 1.22533 0.00019 -0.01554 0.00000 -0.01554 1.20979 D144 -1.91294 0.00035 -0.01357 0.00000 -0.01357 -1.92651 D145 -0.78565 0.00005 -0.01498 0.00000 -0.01498 -0.80063 D146 2.35927 0.00022 -0.01301 0.00000 -0.01301 2.34626 D147 -3.12091 0.00011 -0.00028 0.00000 -0.00028 -3.12119 D148 0.01749 -0.00005 -0.00218 0.00000 -0.00218 0.01531 Item Value Threshold Converged? Maximum Force 0.010748 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.478394 0.001800 NO RMS Displacement 0.077384 0.001200 NO Predicted change in Energy=-4.492851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.847363 -3.486376 0.098264 2 6 0 1.444121 -2.088654 -0.030862 3 6 0 0.691337 -0.893469 0.133596 4 6 0 1.431975 0.308990 -0.039041 5 7 0 2.751877 0.312401 -0.269301 6 6 0 3.362953 -0.870279 -0.304176 7 7 0 2.766739 -2.062620 -0.233956 8 7 0 4.747884 -0.872310 -0.513324 9 16 0 5.693580 0.513214 -0.067620 10 8 0 7.083152 0.075014 -0.232096 11 8 0 5.248912 1.056006 1.216811 12 6 0 5.322120 1.694655 -1.374095 13 1 0 5.864010 2.605934 -1.111621 14 1 0 5.686661 1.288842 -2.318986 15 1 0 4.246006 1.864056 -1.385747 16 6 0 5.453388 -2.161555 -0.593308 17 1 0 5.474882 -2.671275 0.375861 18 1 0 4.928097 -2.794399 -1.308902 19 1 0 6.471957 -1.978466 -0.930103 20 6 0 0.837764 1.674413 0.015242 21 6 0 1.563722 2.695300 0.655124 22 6 0 1.074159 3.997362 0.700032 23 6 0 -0.140245 4.277053 0.079765 24 6 0 -0.874590 3.298271 -0.580197 25 6 0 -0.379242 1.995546 -0.606411 26 1 0 -0.940822 1.225566 -1.125273 27 1 0 -1.811625 3.559244 -1.060352 28 9 0 -0.615961 5.538698 0.113176 29 1 0 1.617060 4.791446 1.201686 30 1 0 2.517815 2.455559 1.114919 31 6 0 -0.721972 -0.798067 0.550845 32 6 0 -1.773625 -1.599911 0.331461 33 6 0 -3.160461 -1.299319 0.865439 34 1 0 -3.487417 -2.176253 1.450935 35 8 0 -3.171341 -0.191670 1.747451 36 1 0 -3.732105 0.504948 1.355465 37 6 0 -4.156640 -1.139002 -0.311715 38 6 0 -5.515814 -0.582145 0.114632 39 8 0 -5.319375 0.818050 0.358059 40 1 0 -6.161877 1.144719 0.727559 41 6 0 -6.594207 -0.784688 -0.957058 42 6 0 -7.914258 -0.157957 -0.564992 43 8 0 -8.918368 -0.529806 -1.382172 44 1 0 -9.719987 -0.067716 -1.069107 45 8 0 -8.085272 0.603050 0.370532 46 1 0 -6.275988 -0.333495 -1.906288 47 1 0 -6.760830 -1.850159 -1.155185 48 1 0 -5.844387 -1.077388 1.041159 49 1 0 -3.738094 -0.455977 -1.062082 50 1 0 -4.284825 -2.113903 -0.798408 51 1 0 -1.710755 -2.508617 -0.263193 52 1 0 -0.948745 0.085340 1.143526 53 1 0 -0.154832 -3.468124 -0.339243 54 6 0 1.654054 -4.547988 -0.663260 55 1 0 2.657922 -4.661668 -0.246875 56 1 0 1.138454 -5.513057 -0.597218 57 1 0 1.760399 -4.289656 -1.722300 58 6 0 0.717550 -3.866412 1.589655 59 1 0 0.115843 -3.140819 2.143927 60 1 0 0.245958 -4.850594 1.690613 61 1 0 1.709728 -3.915844 2.052307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1847297 0.0528889 0.0430375 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3620.5106879549 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.28D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002940 0.000249 0.004370 Ang= 0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003828 -0.000316 -0.005273 Ang= -0.75 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) = -1968.76534657 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000057043 -0.001206091 -0.000276166 2 6 0.001886030 0.001066081 0.000476855 3 6 -0.001047356 -0.001719333 0.000566170 4 6 0.001279279 -0.000090810 0.000394118 5 7 -0.000382343 0.001535367 -0.001257436 6 6 -0.001886757 -0.002494766 0.000210475 7 7 -0.000090928 0.000875793 0.000126716 8 7 -0.000696508 0.001473357 0.000031130 9 16 -0.001873607 0.000396805 -0.001579532 10 8 0.001116043 -0.000362972 0.000927207 11 8 0.000559792 -0.001493357 -0.000229166 12 6 0.000484539 0.000786696 0.000020423 13 1 -0.000229333 -0.000303103 0.000652147 14 1 0.000275869 0.000035024 -0.000273921 15 1 -0.000003458 0.000087329 -0.000139962 16 6 -0.000082459 -0.000043007 -0.000183915 17 1 0.000124379 -0.000132826 -0.000141000 18 1 0.000200748 -0.000155624 0.000054145 19 1 0.000408991 0.000088921 0.000251139 20 6 -0.000527069 -0.000215519 -0.000870629 21 6 0.000163116 -0.000458394 0.000409377 22 6 0.000343073 -0.000566477 -0.000026551 23 6 -0.000278597 0.000099898 -0.000020661 24 6 -0.000323670 0.000522743 -0.000120159 25 6 0.000584324 0.000377047 0.000217253 26 1 -0.000117724 0.000218395 0.000260116 27 1 -0.000010557 -0.000101481 0.000253983 28 9 0.000024365 0.000072603 -0.000131057 29 1 0.000147011 0.000047227 0.000140832 30 1 0.000319720 -0.000246325 -0.000234693 31 6 0.000257091 0.001566006 -0.000135406 32 6 0.001059597 -0.000825834 0.000027942 33 6 0.000377194 -0.001117428 -0.000631477 34 1 0.000151760 -0.000149703 -0.000766925 35 8 -0.001752843 -0.000699335 0.002260848 36 1 0.000980153 0.000525006 -0.000850215 37 6 -0.000341494 0.000867765 -0.000259890 38 6 -0.000138724 0.000259954 0.000988406 39 8 0.000078978 0.000261480 -0.001065225 40 1 -0.000116573 -0.000123275 0.000090078 41 6 0.000196430 -0.000286100 -0.000516065 42 6 0.000049640 0.000050804 0.000010878 43 8 0.000189305 0.000027474 -0.000170366 44 1 -0.000054447 -0.000054750 0.000003653 45 8 -0.000240233 -0.000005661 0.000183750 46 1 0.000007268 0.000157002 0.000232411 47 1 -0.000045437 -0.000256275 0.000079829 48 1 0.000040431 0.000106474 0.000096118 49 1 0.000029861 -0.000054744 0.000198927 50 1 -0.000184023 0.000021157 0.000014473 51 1 0.000877670 -0.000364248 0.001167970 52 1 -0.000012103 0.000460675 -0.000342237 53 1 -0.001644986 0.001724145 -0.000576888 54 6 -0.000017269 -0.000084214 -0.000139487 55 1 0.000024460 0.000082399 0.000067625 56 1 -0.000135320 -0.000037536 -0.000093052 57 1 -0.000025841 -0.000065488 0.000090430 58 6 -0.000304504 0.000008480 0.000410381 59 1 0.000338460 -0.000153722 0.000188548 60 1 -0.000098146 -0.000059439 -0.000085332 61 1 0.000029684 0.000125729 0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494766 RMS 0.000648790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665537 RMS 0.000635625 Search for a local minimum. Step number 11 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 9 11 ITU= 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00234 0.00248 0.00267 Eigenvalues --- 0.00433 0.00469 0.00527 0.00565 0.00958 Eigenvalues --- 0.01006 0.01118 0.01230 0.01440 0.01521 Eigenvalues --- 0.01580 0.01696 0.01847 0.02383 0.02432 Eigenvalues --- 0.02625 0.02669 0.02695 0.02725 0.02749 Eigenvalues --- 0.02788 0.02795 0.02810 0.02824 0.02832 Eigenvalues --- 0.02866 0.02870 0.02875 0.02888 0.02898 Eigenvalues --- 0.02988 0.03401 0.03507 0.03797 0.04036 Eigenvalues --- 0.04165 0.04243 0.04695 0.04756 0.04790 Eigenvalues --- 0.04940 0.05231 0.05363 0.05382 0.05510 Eigenvalues --- 0.05574 0.05588 0.05696 0.06098 0.06448 Eigenvalues --- 0.07376 0.07572 0.07764 0.07896 0.08374 Eigenvalues --- 0.09071 0.09383 0.09618 0.12242 0.12442 Eigenvalues --- 0.12785 0.15616 0.15916 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16029 0.16065 Eigenvalues --- 0.16073 0.16126 0.16549 0.16735 0.17880 Eigenvalues --- 0.18026 0.18530 0.19600 0.20713 0.21899 Eigenvalues --- 0.21946 0.21988 0.21999 0.22315 0.22985 Eigenvalues --- 0.23643 0.23967 0.24495 0.24572 0.24696 Eigenvalues --- 0.24838 0.24958 0.24967 0.24974 0.24999 Eigenvalues --- 0.25000 0.25064 0.26242 0.26908 0.27961 Eigenvalues --- 0.28392 0.28490 0.28502 0.28668 0.28855 Eigenvalues --- 0.29969 0.30597 0.30768 0.30984 0.31672 Eigenvalues --- 0.31864 0.31999 0.32029 0.32046 0.32052 Eigenvalues --- 0.32059 0.32070 0.32093 0.32104 0.32119 Eigenvalues --- 0.32138 0.32156 0.32168 0.32239 0.32266 Eigenvalues --- 0.32346 0.32376 0.32489 0.33190 0.33198 Eigenvalues --- 0.33392 0.33665 0.33745 0.34233 0.38686 Eigenvalues --- 0.43474 0.43911 0.45178 0.46088 0.47559 Eigenvalues --- 0.49351 0.50075 0.50227 0.51887 0.53050 Eigenvalues --- 0.53582 0.54878 0.55371 0.56261 0.56303 Eigenvalues --- 0.56601 0.57001 0.57323 0.59556 0.59608 Eigenvalues --- 0.61136 0.67411 0.70869 0.72709 0.76113 Eigenvalues --- 0.78715 1.01536 RFO step: Lambda=-1.18011903D-03 EMin= 2.30411238D-03 Quartic linear search produced a step of 0.00313. Iteration 1 RMS(Cart)= 0.05819875 RMS(Int)= 0.00130729 Iteration 2 RMS(Cart)= 0.00222558 RMS(Int)= 0.00001837 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001834 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88232 0.00007 -0.00001 -0.00136 -0.00136 2.88096 R2 2.06676 -0.00229 0.00000 -0.00530 -0.00530 2.06146 R3 2.90163 0.00019 0.00000 0.00159 0.00159 2.90322 R4 2.91871 -0.00027 0.00000 -0.00249 -0.00250 2.91621 R5 2.68727 0.00151 -0.00001 -0.00088 -0.00088 2.68639 R6 2.52916 0.00090 0.00000 0.00125 0.00126 2.53041 R7 2.68863 -0.00049 0.00000 -0.00054 -0.00054 2.68809 R8 2.79056 0.00122 -0.00001 0.00069 0.00068 2.79124 R9 2.53193 0.00075 0.00000 -0.00049 -0.00050 2.53143 R10 2.81589 0.00012 -0.00001 -0.00056 -0.00057 2.81532 R11 2.51650 -0.00039 0.00000 0.00051 0.00050 2.51700 R12 2.52268 -0.00098 0.00000 -0.00192 -0.00192 2.52076 R13 2.64682 -0.00031 0.00001 -0.00057 -0.00057 2.64625 R14 3.28001 -0.00101 0.00001 -0.00358 -0.00357 3.27644 R15 2.78136 -0.00044 0.00000 -0.00257 -0.00258 2.77878 R16 2.77087 -0.00124 -0.00001 -0.00456 -0.00457 2.76631 R17 2.76580 -0.00070 -0.00001 -0.00272 -0.00272 2.76307 R18 3.40185 -0.00022 0.00000 -0.00082 -0.00082 3.40104 R19 2.06401 0.00047 0.00000 0.00217 0.00218 2.06619 R20 2.06179 -0.00017 0.00000 -0.00018 -0.00018 2.06161 R21 2.05872 -0.00003 0.00000 -0.00074 -0.00074 2.05798 R22 2.06972 0.00000 0.00000 0.00005 0.00005 2.06977 R23 2.06015 0.00010 0.00000 0.00151 0.00152 2.06166 R24 2.05662 -0.00027 0.00000 0.00009 0.00009 2.05671 R25 2.65819 -0.00012 -0.00001 -0.00227 -0.00228 2.65591 R26 2.65282 -0.00007 0.00000 -0.00093 -0.00093 2.65189 R27 2.63008 0.00015 0.00000 0.00054 0.00054 2.63063 R28 2.05205 -0.00038 0.00000 -0.00073 -0.00073 2.05132 R29 2.63055 -0.00084 0.00000 -0.00206 -0.00207 2.62848 R30 2.05013 0.00012 0.00000 0.00031 0.00031 2.05044 R31 2.62721 -0.00056 0.00000 -0.00097 -0.00097 2.62624 R32 2.54880 -0.00010 0.00000 -0.00054 -0.00054 2.54826 R33 2.63422 -0.00012 0.00000 -0.00066 -0.00067 2.63355 R34 2.04989 0.00010 0.00000 0.00031 0.00031 2.05020 R35 2.05056 -0.00035 0.00000 -0.00143 -0.00143 2.04913 R36 2.53326 0.00060 0.00000 -0.00015 -0.00015 2.53311 R37 2.05547 -0.00003 0.00000 -0.00041 -0.00041 2.05506 R38 2.86516 -0.00077 0.00000 -0.00266 -0.00266 2.86251 R39 2.05565 -0.00107 0.00001 -0.00027 -0.00026 2.05538 R40 2.08617 0.00068 0.00000 0.00305 0.00306 2.08923 R41 2.67578 0.00052 0.00000 -0.00055 -0.00056 2.67522 R42 2.92985 -0.00108 -0.00001 -0.00737 -0.00738 2.92247 R43 1.84516 -0.00030 0.00000 -0.00099 -0.00099 1.84416 R44 2.89024 -0.00007 -0.00001 -0.00159 -0.00160 2.88864 R45 2.07419 0.00016 0.00000 0.00069 0.00069 2.07488 R46 2.07331 0.00003 0.00000 0.00060 0.00060 2.07391 R47 2.71121 -0.00090 0.00000 -0.00213 -0.00213 2.70908 R48 2.89842 0.00042 0.00000 0.00128 0.00128 2.89970 R49 2.08014 0.00003 0.00000 0.00105 0.00105 2.08119 R50 1.84483 -0.00011 0.00000 -0.00027 -0.00027 1.84456 R51 2.85908 -0.00006 0.00000 -0.00078 -0.00079 2.85829 R52 2.07515 0.00003 0.00000 0.00034 0.00035 2.07550 R53 2.07203 0.00000 0.00000 0.00009 0.00009 2.07212 R54 2.54538 0.00014 0.00000 -0.00022 -0.00022 2.54516 R55 2.30173 -0.00005 0.00000 0.00004 0.00004 2.30177 R56 1.84588 -0.00005 0.00000 -0.00017 -0.00017 1.84571 R57 2.06495 0.00005 0.00000 0.00034 0.00034 2.06529 R58 2.07144 0.00006 0.00000 0.00070 0.00070 2.07214 R59 2.06976 0.00009 0.00000 0.00046 0.00046 2.07021 R60 2.06643 0.00033 0.00000 0.00198 0.00199 2.06841 R61 2.07113 0.00007 0.00000 0.00027 0.00027 2.07141 R62 2.07087 0.00008 0.00000 0.00035 0.00035 2.07123 A1 1.88532 0.00072 0.00000 0.00813 0.00811 1.89343 A2 1.96713 -0.00027 0.00000 -0.00116 -0.00116 1.96597 A3 1.91783 -0.00063 -0.00001 -0.00696 -0.00697 1.91086 A4 1.86979 -0.00028 0.00001 0.00306 0.00307 1.87286 A5 1.88953 -0.00022 -0.00001 -0.00738 -0.00738 1.88215 A6 1.93150 0.00069 0.00001 0.00439 0.00439 1.93589 A7 2.15710 0.00359 -0.00002 0.00267 0.00254 2.15964 A8 2.00129 -0.00367 0.00001 -0.00625 -0.00635 1.99494 A9 2.12273 0.00006 0.00000 0.00205 0.00199 2.12472 A10 2.00504 -0.00071 0.00000 0.00020 0.00018 2.00522 A11 2.20635 0.00334 -0.00003 -0.00324 -0.00332 2.20303 A12 2.06906 -0.00267 0.00002 0.00182 0.00178 2.07084 A13 2.13628 -0.00009 -0.00001 -0.00177 -0.00178 2.13449 A14 2.16812 -0.00058 0.00001 0.00097 0.00098 2.16910 A15 1.97879 0.00067 0.00000 0.00080 0.00080 1.97959 A16 2.04237 0.00110 0.00000 0.00245 0.00244 2.04481 A17 2.19805 -0.00080 0.00001 0.00009 0.00001 2.19806 A18 2.04759 -0.00062 0.00002 0.00211 0.00203 2.04962 A19 2.03552 0.00149 -0.00003 -0.00070 -0.00082 2.03470 A20 2.05637 0.00052 -0.00001 -0.00161 -0.00159 2.05479 A21 2.09351 -0.00262 0.00004 0.00030 0.00028 2.09380 A22 2.07527 0.00066 -0.00002 0.00004 -0.00004 2.07523 A23 2.03982 0.00198 -0.00001 0.00638 0.00632 2.04614 A24 1.82243 0.00109 -0.00003 0.00087 0.00085 1.82327 A25 1.93463 -0.00063 0.00002 -0.00245 -0.00243 1.93219 A26 1.79784 -0.00028 0.00002 0.00394 0.00396 1.80180 A27 2.09116 0.00060 -0.00001 0.00428 0.00427 2.09543 A28 1.88628 -0.00021 -0.00001 -0.00137 -0.00138 1.88490 A29 1.90797 -0.00064 0.00001 -0.00493 -0.00492 1.90305 A30 1.84500 0.00098 -0.00001 0.00364 0.00363 1.84863 A31 1.89175 -0.00035 0.00001 0.00033 0.00033 1.89209 A32 1.88982 -0.00035 0.00001 -0.00031 -0.00031 1.88951 A33 1.93123 -0.00018 0.00000 -0.00147 -0.00148 1.92975 A34 1.94218 -0.00012 0.00000 0.00119 0.00119 1.94337 A35 1.95909 0.00006 -0.00001 -0.00295 -0.00296 1.95613 A36 1.94871 0.00015 0.00000 0.00039 0.00038 1.94909 A37 1.88935 -0.00029 -0.00001 -0.00261 -0.00262 1.88673 A38 1.89449 -0.00049 0.00000 -0.00371 -0.00372 1.89078 A39 1.89667 0.00004 0.00001 0.00202 0.00203 1.89870 A40 1.91109 0.00023 0.00000 0.00106 0.00106 1.91215 A41 1.92355 0.00036 0.00000 0.00289 0.00288 1.92643 A42 2.06667 0.00044 0.00000 -0.00111 -0.00112 2.06555 A43 2.14027 0.00035 0.00000 0.00181 0.00181 2.14209 A44 2.07468 -0.00078 0.00000 -0.00079 -0.00079 2.07390 A45 2.10844 0.00043 0.00000 0.00076 0.00075 2.10919 A46 2.07811 -0.00044 0.00000 -0.00127 -0.00126 2.07684 A47 2.09663 0.00001 0.00000 0.00050 0.00050 2.09714 A48 2.07198 0.00002 0.00000 -0.00027 -0.00027 2.07171 A49 2.12194 0.00015 0.00000 0.00082 0.00082 2.12277 A50 2.08926 -0.00017 0.00000 -0.00056 -0.00056 2.08870 A51 2.13043 -0.00016 0.00000 -0.00030 -0.00030 2.13013 A52 2.07671 0.00009 0.00000 0.00031 0.00031 2.07702 A53 2.07603 0.00007 0.00000 0.00000 0.00000 2.07603 A54 2.07051 0.00022 0.00000 0.00024 0.00024 2.07075 A55 2.09096 -0.00030 0.00000 -0.00154 -0.00154 2.08942 A56 2.12172 0.00009 0.00000 0.00130 0.00130 2.12302 A57 2.11008 0.00028 0.00000 0.00027 0.00027 2.11035 A58 2.09219 -0.00019 0.00000 -0.00127 -0.00127 2.09092 A59 2.08085 -0.00009 0.00000 0.00103 0.00103 2.08188 A60 2.29955 0.00236 -0.00003 -0.00450 -0.00457 2.29498 A61 1.98884 -0.00117 0.00002 0.00362 0.00360 1.99243 A62 1.99480 -0.00119 0.00002 0.00087 0.00085 1.99565 A63 2.14284 -0.00041 0.00001 0.00068 0.00069 2.14353 A64 2.14574 0.00064 -0.00001 0.00034 0.00034 2.14608 A65 1.99435 -0.00023 0.00000 -0.00106 -0.00106 1.99329 A66 1.87570 -0.00021 0.00000 -0.00057 -0.00056 1.87514 A67 1.96221 -0.00089 0.00000 -0.00626 -0.00625 1.95596 A68 1.91858 0.00081 0.00000 0.00069 0.00068 1.91926 A69 1.86372 0.00063 -0.00001 0.00578 0.00577 1.86949 A70 1.86975 -0.00025 0.00000 0.00058 0.00058 1.87033 A71 1.96830 -0.00009 0.00000 0.00022 0.00021 1.96852 A72 1.88856 0.00049 -0.00001 0.00150 0.00149 1.89005 A73 1.97903 -0.00040 0.00000 -0.00228 -0.00228 1.97675 A74 1.91600 0.00004 0.00000 -0.00058 -0.00058 1.91542 A75 1.89652 0.00015 -0.00001 -0.00154 -0.00154 1.89497 A76 1.87850 0.00013 0.00000 0.00051 0.00051 1.87901 A77 1.92128 0.00016 0.00001 0.00213 0.00214 1.92342 A78 1.86945 -0.00006 0.00000 0.00203 0.00203 1.87148 A79 1.85558 -0.00007 0.00000 0.00087 0.00087 1.85645 A80 1.96272 0.00013 -0.00001 0.00000 0.00000 1.96272 A81 1.91356 -0.00002 0.00000 -0.00158 -0.00158 1.91198 A82 1.92165 0.00009 0.00000 -0.00020 -0.00020 1.92144 A83 1.91468 -0.00013 0.00001 0.00125 0.00127 1.91594 A84 1.89530 0.00000 0.00000 -0.00029 -0.00030 1.89501 A85 1.84692 0.00012 0.00000 0.00149 0.00149 1.84841 A86 1.95809 -0.00036 0.00000 -0.00131 -0.00131 1.95678 A87 1.92408 -0.00002 0.00000 -0.00219 -0.00220 1.92189 A88 1.94059 0.00023 0.00000 0.00249 0.00249 1.94308 A89 1.88245 0.00008 0.00000 -0.00102 -0.00103 1.88142 A90 1.89312 0.00013 0.00000 0.00130 0.00130 1.89442 A91 1.86200 -0.00004 0.00000 0.00077 0.00077 1.86277 A92 1.95934 0.00019 0.00000 0.00035 0.00035 1.95969 A93 2.18996 -0.00034 0.00000 -0.00078 -0.00077 2.18918 A94 2.13388 0.00014 0.00000 0.00042 0.00042 2.13429 A95 1.86161 0.00008 0.00000 0.00012 0.00012 1.86173 A96 1.94506 -0.00019 0.00000 -0.00122 -0.00122 1.94384 A97 1.90891 0.00028 0.00000 0.00260 0.00260 1.91151 A98 1.94710 -0.00008 0.00000 -0.00092 -0.00092 1.94618 A99 1.89396 -0.00003 0.00000 -0.00040 -0.00040 1.89356 A100 1.87946 0.00007 0.00000 0.00011 0.00011 1.87957 A101 1.88765 -0.00005 0.00000 -0.00018 -0.00018 1.88747 A102 1.95241 -0.00032 0.00000 -0.00475 -0.00475 1.94766 A103 1.92417 -0.00010 0.00000 -0.00037 -0.00037 1.92380 A104 1.92055 0.00023 0.00000 0.00323 0.00323 1.92378 A105 1.88851 0.00015 0.00000 -0.00002 -0.00003 1.88848 A106 1.89034 0.00008 0.00000 0.00062 0.00063 1.89096 A107 1.88618 -0.00002 0.00000 0.00145 0.00145 1.88763 D1 0.66361 0.00029 -0.00003 0.02664 0.02657 0.69018 D2 -2.54610 -0.00001 -0.00005 0.00136 0.00131 -2.54479 D3 2.72588 0.00026 -0.00002 0.03501 0.03497 2.76085 D4 -0.48383 -0.00005 -0.00004 0.00973 0.00971 -0.47412 D5 -1.39430 0.00049 -0.00001 0.03467 0.03465 -1.35964 D6 1.67918 0.00019 -0.00004 0.00939 0.00940 1.68857 D7 1.12144 -0.00039 0.00001 -0.00268 -0.00267 1.11877 D8 -3.06761 -0.00037 0.00001 -0.00224 -0.00223 -3.06984 D9 -0.98005 -0.00030 0.00001 -0.00134 -0.00134 -0.98139 D10 -3.09038 0.00017 0.00001 0.00862 0.00863 -3.08175 D11 -0.99625 0.00019 0.00001 0.00906 0.00907 -0.98718 D12 1.09131 0.00026 0.00001 0.00996 0.00996 1.10127 D13 -1.03400 0.00011 0.00001 0.00397 0.00399 -1.03001 D14 1.06014 0.00014 0.00001 0.00441 0.00442 1.06456 D15 -3.13549 0.00021 0.00001 0.00530 0.00532 -3.13017 D16 0.99320 0.00034 0.00003 0.02772 0.02776 1.02096 D17 3.09545 0.00024 0.00002 0.02429 0.02433 3.11978 D18 -1.10891 0.00029 0.00003 0.02787 0.02791 -1.08100 D19 -1.06210 -0.00005 0.00004 0.02616 0.02617 -1.03593 D20 1.04015 -0.00014 0.00003 0.02272 0.02274 1.06289 D21 3.11898 -0.00009 0.00004 0.02630 0.02633 -3.13788 D22 -3.10638 0.00003 0.00003 0.02436 0.02438 -3.08200 D23 -1.00412 -0.00006 0.00002 0.02093 0.02095 -0.98317 D24 1.07470 -0.00001 0.00003 0.02450 0.02454 1.09924 D25 -3.13243 -0.00092 -0.00003 -0.03403 -0.03411 3.11664 D26 0.09027 -0.00016 -0.00004 -0.01600 -0.01611 0.07415 D27 0.08186 -0.00047 0.00000 -0.00673 -0.00673 0.07514 D28 -2.97862 0.00029 -0.00001 0.01129 0.01127 -2.96735 D29 -3.09700 0.00020 0.00004 0.01645 0.01642 -3.08057 D30 -0.02204 0.00006 0.00001 -0.00824 -0.00824 -0.03028 D31 -0.05837 0.00034 0.00000 0.01487 0.01485 -0.04352 D32 3.08328 0.00021 0.00000 0.01257 0.01257 3.09585 D33 3.00893 -0.00007 0.00000 -0.00189 -0.00194 3.00699 D34 -0.13260 -0.00019 0.00000 -0.00419 -0.00422 -0.13682 D35 -0.58148 -0.00200 -0.00006 -0.08938 -0.08945 -0.67093 D36 2.56117 -0.00153 -0.00005 -0.07207 -0.07211 2.48905 D37 2.64388 -0.00131 -0.00007 -0.07068 -0.07076 2.57312 D38 -0.49666 -0.00084 -0.00006 -0.05337 -0.05343 -0.55008 D39 -0.02397 0.00019 0.00000 -0.00719 -0.00720 -0.03118 D40 3.11757 0.00031 0.00000 -0.00512 -0.00515 3.11242 D41 2.44802 0.00017 0.00000 -0.01112 -0.01112 2.43689 D42 -0.75427 0.00020 -0.00001 -0.01292 -0.01293 -0.76720 D43 -0.69352 0.00005 0.00000 -0.01323 -0.01323 -0.70675 D44 2.38738 0.00009 -0.00001 -0.01503 -0.01503 2.37235 D45 0.09652 -0.00070 0.00001 -0.01003 -0.01002 0.08650 D46 -3.11621 0.00060 -0.00003 0.01618 0.01617 -3.10004 D47 -0.07389 0.00061 -0.00002 0.01791 0.01787 -0.05602 D48 3.13840 -0.00060 0.00002 -0.00825 -0.00822 3.13018 D49 0.44530 -0.00088 0.00002 -0.00879 -0.00875 0.43655 D50 -3.11398 -0.00033 0.00003 0.01062 0.01063 -3.10335 D51 -2.76071 0.00021 -0.00001 0.01497 0.01498 -2.74573 D52 -0.03680 0.00076 0.00000 0.03438 0.03436 -0.00245 D53 2.99307 0.00054 -0.00017 0.01006 0.00990 3.00297 D54 0.71835 -0.00058 -0.00015 0.00567 0.00553 0.72388 D55 -1.32065 0.00060 -0.00018 0.01036 0.01020 -1.31045 D56 0.26093 0.00028 -0.00018 -0.00753 -0.00772 0.25321 D57 -2.01379 -0.00084 -0.00016 -0.01192 -0.01209 -2.02587 D58 2.23040 0.00034 -0.00018 -0.00723 -0.00742 2.22298 D59 -1.20584 0.00041 0.00000 0.00593 0.00592 -1.19992 D60 0.88119 0.00037 0.00001 0.00698 0.00697 0.88816 D61 2.96907 0.00036 0.00000 0.00682 0.00682 2.97590 D62 1.53074 -0.00013 0.00002 0.02337 0.02340 1.55414 D63 -2.66542 -0.00018 0.00003 0.02442 0.02445 -2.64096 D64 -0.57753 -0.00019 0.00003 0.02426 0.02430 -0.55323 D65 3.09874 -0.00059 0.00007 0.03094 0.03101 3.12975 D66 -1.11346 -0.00045 0.00007 0.03132 0.03138 -1.08207 D67 1.01593 -0.00080 0.00007 0.02775 0.02782 1.04375 D68 -1.26225 0.00043 0.00005 0.03311 0.03316 -1.22910 D69 0.80873 0.00057 0.00004 0.03349 0.03353 0.84227 D70 2.93812 0.00022 0.00004 0.02992 0.02997 2.96809 D71 1.04091 0.00057 0.00004 0.03392 0.03396 1.07486 D72 3.11190 0.00071 0.00003 0.03430 0.03433 -3.13696 D73 -1.04190 0.00036 0.00003 0.03073 0.03077 -1.01114 D74 3.10800 0.00004 0.00000 0.00196 0.00196 3.10996 D75 -0.03119 -0.00006 0.00002 0.00389 0.00391 -0.02728 D76 0.02477 -0.00003 0.00001 0.00359 0.00360 0.02837 D77 -3.11441 -0.00013 0.00002 0.00553 0.00555 -3.10886 D78 -3.09430 0.00001 0.00000 0.00111 0.00111 -3.09319 D79 0.03534 -0.00009 0.00001 0.00394 0.00396 0.03929 D80 -0.01366 0.00008 -0.00001 -0.00071 -0.00072 -0.01438 D81 3.11597 -0.00002 0.00001 0.00213 0.00213 3.11810 D82 -0.01798 -0.00003 -0.00001 -0.00386 -0.00387 -0.02185 D83 3.12691 -0.00008 0.00000 -0.00313 -0.00313 3.12378 D84 3.12118 0.00007 -0.00002 -0.00582 -0.00584 3.11534 D85 -0.01712 0.00003 -0.00002 -0.00509 -0.00510 -0.02222 D86 -0.00014 0.00003 0.00000 0.00125 0.00125 0.00110 D87 -3.13487 -0.00004 0.00000 0.00022 0.00022 -3.13464 D88 3.13822 0.00007 0.00000 0.00053 0.00053 3.13874 D89 0.00349 0.00001 0.00000 -0.00049 -0.00050 0.00300 D90 0.01096 0.00002 0.00000 0.00155 0.00155 0.01251 D91 -3.13006 0.00006 0.00000 0.00284 0.00284 -3.12722 D92 -3.13750 0.00009 0.00000 0.00258 0.00258 -3.13492 D93 0.00466 0.00012 0.00000 0.00387 0.00387 0.00853 D94 -0.00382 -0.00008 0.00000 -0.00181 -0.00181 -0.00562 D95 -3.13353 0.00002 -0.00001 -0.00461 -0.00462 -3.13815 D96 3.13720 -0.00011 0.00000 -0.00312 -0.00312 3.13408 D97 0.00749 -0.00001 -0.00001 -0.00592 -0.00594 0.00155 D98 -3.14087 -0.00011 -0.00003 -0.01208 -0.01211 3.13020 D99 -0.02474 -0.00025 -0.00002 -0.01390 -0.01392 -0.03866 D100 -0.00034 -0.00058 -0.00004 -0.02944 -0.02947 -0.02981 D101 3.11580 -0.00072 -0.00003 -0.03126 -0.03128 3.08452 D102 -2.17886 0.00011 0.00012 0.06330 0.06342 -2.11544 D103 -0.13303 0.00025 0.00012 0.06646 0.06658 -0.06646 D104 2.07512 0.00009 0.00012 0.06256 0.06269 2.13781 D105 0.98617 0.00022 0.00011 0.06495 0.06507 1.05123 D106 3.03200 0.00036 0.00011 0.06812 0.06822 3.10022 D107 -1.04303 0.00020 0.00011 0.06422 0.06433 -0.97870 D108 2.05168 0.00100 0.00013 0.09070 0.09083 2.14252 D109 -2.17856 0.00065 0.00013 0.09013 0.09025 -2.08830 D110 -0.12946 0.00069 0.00013 0.09460 0.09473 -0.03474 D111 -2.95512 0.00015 -0.00001 -0.03012 -0.03013 -2.98525 D112 -0.85353 0.00008 -0.00001 -0.03141 -0.03143 -0.88496 D113 1.18570 0.00011 -0.00001 -0.03019 -0.03020 1.15550 D114 1.29513 0.00011 -0.00002 -0.03013 -0.03015 1.26498 D115 -2.88647 0.00003 -0.00002 -0.03143 -0.03144 -2.91791 D116 -0.84723 0.00007 -0.00002 -0.03020 -0.03022 -0.87745 D117 -0.75040 -0.00045 -0.00001 -0.03769 -0.03770 -0.78810 D118 1.35119 -0.00053 -0.00001 -0.03898 -0.03899 1.31220 D119 -2.89276 -0.00050 -0.00001 -0.03775 -0.03776 -2.93052 D120 1.30966 -0.00025 -0.00001 -0.02144 -0.02145 1.28821 D121 -2.86929 -0.00011 -0.00001 -0.02112 -0.02113 -2.89042 D122 -0.75889 -0.00004 -0.00002 -0.02259 -0.02261 -0.78150 D123 -0.81305 -0.00013 0.00000 -0.01960 -0.01961 -0.83266 D124 1.29118 0.00001 -0.00001 -0.01928 -0.01929 1.27189 D125 -2.88160 0.00008 -0.00002 -0.02075 -0.02077 -2.90237 D126 -2.84491 -0.00022 -0.00001 -0.02346 -0.02347 -2.86838 D127 -0.74068 -0.00008 -0.00002 -0.02313 -0.02316 -0.76384 D128 1.36972 -0.00001 -0.00003 -0.02460 -0.02463 1.34509 D129 -3.03043 0.00001 -0.00002 -0.01180 -0.01182 -3.04225 D130 1.12223 -0.00015 -0.00001 -0.01222 -0.01224 1.11000 D131 -0.96261 -0.00012 -0.00002 -0.01252 -0.01253 -0.97514 D132 -3.08101 0.00008 -0.00002 -0.00182 -0.00184 -3.08285 D133 -0.98271 -0.00007 -0.00002 -0.00549 -0.00551 -0.98822 D134 1.07865 0.00000 -0.00002 -0.00437 -0.00439 1.07426 D135 -1.01526 0.00013 -0.00002 -0.00086 -0.00089 -1.01614 D136 1.08304 -0.00002 -0.00002 -0.00453 -0.00455 1.07848 D137 -3.13879 0.00005 -0.00002 -0.00341 -0.00343 3.14096 D138 1.08134 0.00002 -0.00001 0.00037 0.00036 1.08169 D139 -3.10355 -0.00013 -0.00001 -0.00330 -0.00331 -3.10687 D140 -1.04219 -0.00006 -0.00001 -0.00218 -0.00219 -1.04439 D141 -2.95109 0.00001 0.00004 0.02666 0.02670 -2.92439 D142 0.19580 0.00003 0.00003 0.02856 0.02859 0.22439 D143 1.20979 0.00021 0.00004 0.03091 0.03095 1.24074 D144 -1.92651 0.00023 0.00003 0.03281 0.03285 -1.89366 D145 -0.80063 0.00015 0.00004 0.02987 0.02991 -0.77071 D146 2.34626 0.00017 0.00003 0.03177 0.03181 2.37807 D147 -3.12119 0.00005 0.00000 0.00337 0.00337 -3.11781 D148 0.01531 0.00002 0.00001 0.00154 0.00154 0.01685 Item Value Threshold Converged? Maximum Force 0.003666 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.307589 0.001800 NO RMS Displacement 0.057949 0.001200 NO Predicted change in Energy=-6.613064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.852219 -3.483006 0.117481 2 6 0 1.443341 -2.087411 -0.047166 3 6 0 0.693329 -0.889351 0.104520 4 6 0 1.440751 0.309745 -0.059700 5 7 0 2.760755 0.304814 -0.287792 6 6 0 3.367643 -0.880376 -0.320643 7 7 0 2.768381 -2.069348 -0.239428 8 7 0 4.755399 -0.889652 -0.507703 9 16 0 5.700032 0.490678 -0.051114 10 8 0 7.087847 0.051228 -0.205247 11 8 0 5.240743 1.031487 1.227353 12 6 0 5.345900 1.681380 -1.353392 13 1 0 5.914402 2.580428 -1.100407 14 1 0 5.688054 1.265973 -2.302370 15 1 0 4.274592 1.877075 -1.354742 16 6 0 5.451746 -2.181641 -0.597917 17 1 0 5.448899 -2.710551 0.361182 18 1 0 4.935261 -2.794099 -1.338448 19 1 0 6.478184 -1.996347 -0.908764 20 6 0 0.855005 1.678317 -0.001129 21 6 0 1.579348 2.686585 0.657666 22 6 0 1.098717 3.991956 0.711077 23 6 0 -0.102870 4.287853 0.075998 24 6 0 -0.834020 3.322324 -0.605601 25 6 0 -0.349478 2.016036 -0.637111 26 1 0 -0.910020 1.255097 -1.168697 27 1 0 -1.760146 3.597869 -1.098973 28 9 0 -0.570063 5.552151 0.116971 29 1 0 1.639407 4.776548 1.230110 30 1 0 2.526601 2.434719 1.124161 31 6 0 -0.719925 -0.791310 0.522619 32 6 0 -1.785638 -1.552262 0.236179 33 6 0 -3.166340 -1.274612 0.793953 34 1 0 -3.481753 -2.170943 1.359105 35 8 0 -3.164582 -0.188714 1.702213 36 1 0 -3.796169 0.481575 1.379460 37 6 0 -4.175164 -1.086211 -0.362960 38 6 0 -5.543154 -0.589019 0.103977 39 8 0 -5.376534 0.794208 0.441725 40 1 0 -6.227421 1.080373 0.824963 41 6 0 -6.622227 -0.741556 -0.976250 42 6 0 -7.952989 -0.173166 -0.536036 43 8 0 -8.959272 -0.536576 -1.354150 44 1 0 -9.768012 -0.110801 -1.009758 45 8 0 -8.129549 0.540202 0.435337 46 1 0 -6.318252 -0.214864 -1.890839 47 1 0 -6.765952 -1.793393 -1.250723 48 1 0 -5.856445 -1.155078 0.995228 49 1 0 -3.782688 -0.355104 -1.081992 50 1 0 -4.279934 -2.040723 -0.894336 51 1 0 -1.739425 -2.406657 -0.435298 52 1 0 -0.935915 0.058813 1.165487 53 1 0 -0.144122 -3.491224 -0.326653 54 6 0 1.679393 -4.563568 -0.595569 55 1 0 2.677253 -4.654054 -0.159073 56 1 0 1.171893 -5.531535 -0.506903 57 1 0 1.801132 -4.338503 -1.660776 58 6 0 0.703011 -3.804911 1.619333 59 1 0 0.065316 -3.074047 2.126520 60 1 0 0.257951 -4.797852 1.751672 61 1 0 1.684785 -3.803047 2.106602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1853665 0.0525599 0.0428359 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3619.3194505891 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.27D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000130 0.000091 0.000892 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76617961 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000490806 -0.000685872 -0.000579921 2 6 0.001884813 0.002188985 -0.000065112 3 6 -0.001655512 -0.001598381 0.001058471 4 6 0.000544874 -0.001162617 -0.000356913 5 7 -0.001047805 0.001466934 -0.000591064 6 6 -0.000812685 0.000037144 0.000465808 7 7 0.000145383 -0.000659997 0.000637050 8 7 0.000025910 0.000209872 0.000892383 9 16 0.000022920 -0.001504894 -0.000651088 10 8 -0.001432448 0.000716117 0.000393016 11 8 0.001181552 0.000187834 -0.000197391 12 6 0.000117414 0.000425602 0.000457800 13 1 -0.000044063 -0.000320337 -0.000210434 14 1 0.000077799 -0.000021762 -0.000165625 15 1 0.000176413 -0.000054809 -0.000163591 16 6 -0.000227754 -0.000308790 -0.000031658 17 1 0.000134121 -0.000277036 -0.000122664 18 1 -0.000266945 0.000401113 -0.000067574 19 1 0.000161669 -0.000048111 -0.000176831 20 6 -0.000398706 -0.000341414 -0.000939093 21 6 0.000031820 0.000093422 0.001099242 22 6 -0.000277358 0.000087039 0.000022103 23 6 0.000040755 -0.000039369 -0.000010185 24 6 -0.000070900 0.000031240 -0.000146467 25 6 0.000862883 0.000484581 -0.000477996 26 1 0.000013611 -0.000154245 -0.000159810 27 1 -0.000025514 -0.000005619 0.000039307 28 9 0.000162874 0.000004224 0.000185138 29 1 0.000014884 -0.000006934 0.000028914 30 1 0.000273345 0.000163109 -0.000180440 31 6 0.000716453 0.000088786 -0.000008724 32 6 0.000002270 -0.000331537 0.000513227 33 6 0.000734171 -0.000189832 -0.000148490 34 1 -0.000044800 -0.000594920 -0.000618219 35 8 -0.002493564 0.000589721 0.001329353 36 1 0.001019256 0.000147793 -0.000372577 37 6 -0.000467057 0.000099329 0.000084143 38 6 -0.000006624 -0.000519669 0.000016924 39 8 0.000231514 -0.000133405 -0.000596073 40 1 0.000249149 -0.000116701 0.000133936 41 6 0.000132877 -0.000162104 -0.000513861 42 6 -0.000052419 -0.000313425 -0.000023301 43 8 0.000162832 0.000165090 -0.000081244 44 1 0.000082480 -0.000082099 0.000010516 45 8 0.000146269 0.000089049 0.000113107 46 1 0.000032034 0.000203444 0.000154033 47 1 -0.000097881 -0.000047094 0.000240092 48 1 0.000083163 0.000051662 0.000253642 49 1 -0.000031825 -0.000008922 -0.000006824 50 1 0.000243378 -0.000124835 0.000214897 51 1 -0.000588762 0.000279999 0.000031115 52 1 0.000108630 0.001041125 -0.000131840 53 1 0.000332676 -0.000300425 -0.000227076 54 6 0.000366561 0.000018354 -0.000288151 55 1 0.000085412 -0.000133245 0.000039630 56 1 0.000061996 0.000023164 0.000187704 57 1 -0.000002687 0.000101924 0.000018410 58 6 0.000230157 0.000763146 0.000144652 59 1 -0.000334914 -0.000016547 -0.000246356 60 1 -0.000084658 0.000067096 -0.000030334 61 1 0.000061369 0.000038050 -0.000177687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493564 RMS 0.000535146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002096190 RMS 0.000484306 Search for a local minimum. Step number 12 out of a maximum of 327 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 10 9 11 12 DE= -8.33D-04 DEPred=-6.61D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 2.1498D+00 1.0467D+00 Trust test= 1.26D+00 RLast= 3.49D-01 DXMaxT set to 1.28D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00231 0.00236 0.00239 0.00275 Eigenvalues --- 0.00355 0.00517 0.00550 0.00582 0.00840 Eigenvalues --- 0.00990 0.01037 0.01166 0.01384 0.01517 Eigenvalues --- 0.01582 0.01652 0.01930 0.02163 0.02431 Eigenvalues --- 0.02617 0.02684 0.02696 0.02732 0.02767 Eigenvalues --- 0.02777 0.02793 0.02817 0.02830 0.02837 Eigenvalues --- 0.02868 0.02873 0.02886 0.02896 0.02958 Eigenvalues --- 0.03081 0.03441 0.03555 0.03811 0.04041 Eigenvalues --- 0.04191 0.04272 0.04725 0.04761 0.04853 Eigenvalues --- 0.04931 0.05236 0.05372 0.05411 0.05510 Eigenvalues --- 0.05562 0.05582 0.05779 0.06086 0.06419 Eigenvalues --- 0.07381 0.07585 0.07780 0.07928 0.08358 Eigenvalues --- 0.09004 0.09372 0.09610 0.12269 0.12478 Eigenvalues --- 0.12778 0.15536 0.15927 0.15954 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16018 0.16018 0.16071 Eigenvalues --- 0.16121 0.16170 0.16589 0.16727 0.17823 Eigenvalues --- 0.18299 0.18544 0.19614 0.20593 0.21913 Eigenvalues --- 0.21989 0.21996 0.22054 0.22674 0.22994 Eigenvalues --- 0.23665 0.23846 0.24453 0.24599 0.24713 Eigenvalues --- 0.24895 0.24949 0.24961 0.24983 0.25000 Eigenvalues --- 0.25000 0.25626 0.26791 0.27144 0.27995 Eigenvalues --- 0.28464 0.28494 0.28633 0.28824 0.29551 Eigenvalues --- 0.30323 0.30734 0.30879 0.31184 0.31663 Eigenvalues --- 0.31868 0.32006 0.32032 0.32048 0.32052 Eigenvalues --- 0.32059 0.32076 0.32095 0.32105 0.32123 Eigenvalues --- 0.32144 0.32162 0.32179 0.32257 0.32317 Eigenvalues --- 0.32347 0.32414 0.33188 0.33197 0.33348 Eigenvalues --- 0.33401 0.33696 0.34178 0.34856 0.38528 Eigenvalues --- 0.43468 0.43849 0.44914 0.46334 0.47537 Eigenvalues --- 0.49968 0.50216 0.50971 0.52061 0.53044 Eigenvalues --- 0.53479 0.54981 0.55135 0.56281 0.56316 Eigenvalues --- 0.56619 0.57252 0.57867 0.59559 0.60128 Eigenvalues --- 0.61198 0.69361 0.71171 0.75098 0.76018 Eigenvalues --- 0.79247 1.01552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.42270101D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64545 -0.64545 Iteration 1 RMS(Cart)= 0.23680285 RMS(Int)= 0.02154432 Iteration 2 RMS(Cart)= 0.06765020 RMS(Int)= 0.00128753 Iteration 3 RMS(Cart)= 0.00328381 RMS(Int)= 0.00011758 Iteration 4 RMS(Cart)= 0.00000563 RMS(Int)= 0.00011756 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88096 0.00118 -0.00088 0.00320 0.00232 2.88328 R2 2.06146 0.00047 -0.00342 -0.00483 -0.00825 2.05321 R3 2.90322 -0.00041 0.00103 0.00077 0.00179 2.90501 R4 2.91621 0.00079 -0.00161 -0.00100 -0.00261 2.91360 R5 2.68639 -0.00056 -0.00057 -0.00486 -0.00550 2.68089 R6 2.53041 0.00100 0.00081 0.00557 0.00642 2.53683 R7 2.68809 -0.00144 -0.00035 -0.00322 -0.00368 2.68441 R8 2.79124 0.00003 0.00044 0.00118 0.00162 2.79286 R9 2.53143 0.00085 -0.00032 0.00117 0.00081 2.53224 R10 2.81532 -0.00008 -0.00037 -0.00061 -0.00097 2.81435 R11 2.51700 -0.00029 0.00032 0.00235 0.00276 2.51977 R12 2.52076 0.00059 -0.00124 -0.00112 -0.00225 2.51851 R13 2.64625 -0.00010 -0.00037 0.00203 0.00166 2.64792 R14 3.27644 -0.00075 -0.00230 -0.00669 -0.00899 3.26744 R15 2.77878 0.00040 -0.00166 -0.00351 -0.00517 2.77361 R16 2.76631 0.00153 -0.00295 -0.00223 -0.00518 2.76113 R17 2.76307 0.00092 -0.00176 -0.00134 -0.00310 2.75997 R18 3.40104 -0.00006 -0.00053 -0.00224 -0.00277 3.39827 R19 2.06619 -0.00032 0.00141 0.00219 0.00360 2.06979 R20 2.06161 -0.00001 -0.00011 -0.00012 -0.00024 2.06138 R21 2.05798 0.00019 -0.00048 -0.00142 -0.00190 2.05608 R22 2.06977 -0.00012 0.00003 -0.00068 -0.00064 2.06912 R23 2.06166 -0.00031 0.00098 0.00163 0.00261 2.06427 R24 2.05671 -0.00022 0.00006 -0.00054 -0.00049 2.05622 R25 2.65591 0.00087 -0.00147 -0.00137 -0.00284 2.65308 R26 2.65189 0.00020 -0.00060 -0.00002 -0.00062 2.65127 R27 2.63063 -0.00002 0.00035 0.00221 0.00256 2.63319 R28 2.05132 -0.00005 -0.00047 -0.00138 -0.00185 2.04947 R29 2.62848 0.00015 -0.00133 -0.00210 -0.00343 2.62505 R30 2.05044 0.00001 0.00020 0.00041 0.00061 2.05105 R31 2.62624 0.00014 -0.00063 0.00013 -0.00050 2.62574 R32 2.54826 0.00024 -0.00035 -0.00041 -0.00076 2.54750 R33 2.63355 0.00003 -0.00043 -0.00037 -0.00080 2.63275 R34 2.05020 -0.00001 0.00020 0.00036 0.00056 2.05076 R35 2.04913 0.00022 -0.00092 -0.00159 -0.00252 2.04661 R36 2.53311 -0.00028 -0.00010 -0.00162 -0.00172 2.53139 R37 2.05506 0.00049 -0.00026 0.00158 0.00132 2.05639 R38 2.86251 -0.00010 -0.00172 -0.00463 -0.00635 2.85616 R39 2.05538 0.00009 -0.00017 0.00214 0.00197 2.05735 R40 2.08923 0.00036 0.00197 0.00727 0.00924 2.09847 R41 2.67522 0.00046 -0.00036 -0.00027 -0.00063 2.67460 R42 2.92247 0.00111 -0.00476 -0.00892 -0.01368 2.90878 R43 1.84416 0.00035 -0.00064 -0.00077 -0.00141 1.84276 R44 2.88864 0.00096 -0.00103 0.00143 0.00040 2.88904 R45 2.07488 0.00001 0.00045 0.00115 0.00160 2.07648 R46 2.07391 -0.00018 0.00039 0.00036 0.00075 2.07466 R47 2.70908 -0.00040 -0.00138 -0.00511 -0.00649 2.70259 R48 2.89970 0.00031 0.00083 0.00389 0.00472 2.90442 R49 2.08119 -0.00010 0.00068 0.00194 0.00262 2.08381 R50 1.84456 0.00025 -0.00017 0.00054 0.00036 1.84492 R51 2.85829 0.00034 -0.00051 0.00001 -0.00050 2.85779 R52 2.07550 -0.00005 0.00022 0.00032 0.00055 2.07604 R53 2.07212 -0.00018 0.00006 -0.00089 -0.00083 2.07129 R54 2.54516 0.00005 -0.00014 -0.00024 -0.00038 2.54478 R55 2.30177 0.00019 0.00002 0.00070 0.00072 2.30249 R56 1.84571 0.00008 -0.00011 0.00010 -0.00001 1.84569 R57 2.06529 -0.00015 0.00022 -0.00023 -0.00001 2.06528 R58 2.07214 -0.00017 0.00045 0.00046 0.00092 2.07306 R59 2.07021 -0.00008 0.00030 0.00024 0.00054 2.07075 R60 2.06841 -0.00040 0.00128 0.00178 0.00306 2.07148 R61 2.07141 0.00001 0.00018 0.00029 0.00047 2.07187 R62 2.07123 -0.00003 0.00023 0.00031 0.00053 2.07176 A1 1.89343 -0.00002 0.00523 0.01488 0.01991 1.91333 A2 1.96597 0.00040 -0.00075 0.00176 0.00098 1.96695 A3 1.91086 -0.00011 -0.00450 -0.01401 -0.01850 1.89236 A4 1.87286 -0.00013 0.00198 0.00480 0.00673 1.87959 A5 1.88215 0.00023 -0.00476 -0.01273 -0.01742 1.86473 A6 1.93589 -0.00036 0.00284 0.00533 0.00817 1.94407 A7 2.15964 0.00018 0.00164 -0.00262 -0.00113 2.15851 A8 1.99494 0.00056 -0.00410 0.00084 -0.00335 1.99159 A9 2.12472 -0.00072 0.00128 0.00006 0.00079 2.12551 A10 2.00522 0.00078 0.00011 0.00637 0.00588 2.01110 A11 2.20303 -0.00016 -0.00214 -0.01790 -0.01994 2.18309 A12 2.07084 -0.00061 0.00115 0.00995 0.01111 2.08195 A13 2.13449 0.00010 -0.00115 -0.00449 -0.00603 2.12847 A14 2.16910 -0.00195 0.00063 -0.00988 -0.00906 2.16004 A15 1.97959 0.00185 0.00052 0.01437 0.01507 1.99466 A16 2.04481 0.00000 0.00157 0.00467 0.00594 2.05074 A17 2.19806 -0.00046 0.00001 -0.00114 -0.00177 2.19629 A18 2.04962 -0.00115 0.00131 0.00548 0.00626 2.05588 A19 2.03470 0.00162 -0.00053 -0.00273 -0.00379 2.03091 A20 2.05479 0.00037 -0.00102 -0.00043 -0.00161 2.05318 A21 2.09380 -0.00210 0.00018 0.00368 0.00344 2.09724 A22 2.07523 0.00076 -0.00002 -0.00223 -0.00273 2.07251 A23 2.04614 0.00133 0.00408 0.01169 0.01542 2.06156 A24 1.82327 0.00100 0.00055 0.00654 0.00708 1.83035 A25 1.93219 -0.00053 -0.00157 -0.00588 -0.00740 1.92479 A26 1.80180 -0.00083 0.00256 0.00929 0.01185 1.81364 A27 2.09543 0.00003 0.00276 0.00303 0.00575 2.10119 A28 1.88490 0.00009 -0.00089 -0.00236 -0.00332 1.88158 A29 1.90305 0.00013 -0.00318 -0.00886 -0.01203 1.89102 A30 1.84863 0.00037 0.00234 0.00678 0.00911 1.85773 A31 1.89209 -0.00019 0.00022 0.00047 0.00067 1.89276 A32 1.88951 -0.00022 -0.00020 -0.00067 -0.00088 1.88863 A33 1.92975 -0.00003 -0.00096 -0.00330 -0.00427 1.92548 A34 1.94337 0.00004 0.00077 0.00491 0.00565 1.94902 A35 1.95613 0.00005 -0.00191 -0.00742 -0.00934 1.94679 A36 1.94909 -0.00010 0.00025 -0.00062 -0.00038 1.94871 A37 1.88673 0.00051 -0.00169 -0.00007 -0.00176 1.88496 A38 1.89078 0.00011 -0.00240 -0.00454 -0.00694 1.88383 A39 1.89870 -0.00032 0.00131 0.00099 0.00230 1.90100 A40 1.91215 0.00004 0.00068 0.00154 0.00221 1.91437 A41 1.92643 -0.00023 0.00186 0.00272 0.00457 1.93101 A42 2.06555 0.00093 -0.00072 0.00330 0.00256 2.06812 A43 2.14209 -0.00067 0.00117 -0.00161 -0.00045 2.14163 A44 2.07390 -0.00024 -0.00051 -0.00112 -0.00164 2.07225 A45 2.10919 0.00010 0.00049 0.00127 0.00176 2.11095 A46 2.07684 -0.00009 -0.00082 -0.00144 -0.00225 2.07459 A47 2.09714 -0.00001 0.00032 0.00016 0.00048 2.09762 A48 2.07171 -0.00002 -0.00017 -0.00054 -0.00071 2.07100 A49 2.12277 0.00005 0.00053 0.00127 0.00181 2.12457 A50 2.08870 -0.00002 -0.00036 -0.00073 -0.00109 2.08761 A51 2.13013 -0.00002 -0.00019 -0.00068 -0.00088 2.12925 A52 2.07702 0.00002 0.00020 0.00076 0.00096 2.07797 A53 2.07603 0.00000 0.00000 -0.00006 -0.00006 2.07597 A54 2.07075 0.00018 0.00016 0.00114 0.00129 2.07204 A55 2.08942 -0.00012 -0.00100 -0.00318 -0.00418 2.08524 A56 2.12302 -0.00006 0.00084 0.00204 0.00288 2.12589 A57 2.11035 0.00002 0.00017 -0.00005 0.00012 2.11047 A58 2.09092 -0.00001 -0.00082 -0.00224 -0.00307 2.08784 A59 2.08188 0.00000 0.00066 0.00234 0.00299 2.08487 A60 2.29498 -0.00181 -0.00295 -0.03261 -0.03596 2.25902 A61 1.99243 0.00069 0.00232 0.01799 0.01991 2.01234 A62 1.99565 0.00112 0.00055 0.01403 0.01418 2.00983 A63 2.14353 0.00043 0.00044 0.00679 0.00723 2.15076 A64 2.14608 -0.00084 0.00022 -0.01005 -0.00984 2.13624 A65 1.99329 0.00041 -0.00069 0.00340 0.00271 1.99600 A66 1.87514 -0.00015 -0.00036 -0.00904 -0.00933 1.86581 A67 1.95596 -0.00161 -0.00404 -0.02413 -0.02812 1.92784 A68 1.91926 0.00067 0.00044 0.00364 0.00414 1.92341 A69 1.86949 0.00051 0.00373 0.01903 0.02258 1.89207 A70 1.87033 -0.00065 0.00037 -0.00365 -0.00344 1.86689 A71 1.96852 0.00119 0.00014 0.01429 0.01434 1.98285 A72 1.89005 0.00033 0.00096 0.00453 0.00550 1.89555 A73 1.97675 0.00165 -0.00147 0.00980 0.00828 1.98503 A74 1.91542 -0.00047 -0.00038 0.00203 0.00157 1.91698 A75 1.89497 -0.00033 -0.00100 -0.01021 -0.01120 1.88377 A76 1.87901 -0.00017 0.00033 0.00752 0.00780 1.88681 A77 1.92342 -0.00097 0.00138 -0.01089 -0.00950 1.91392 A78 1.87148 0.00022 0.00131 0.00157 0.00291 1.87439 A79 1.85645 0.00058 0.00056 0.00986 0.01043 1.86688 A80 1.96272 -0.00007 0.00000 -0.00055 -0.00056 1.96216 A81 1.91198 -0.00009 -0.00102 -0.00455 -0.00559 1.90639 A82 1.92144 -0.00035 -0.00013 -0.00342 -0.00356 1.91788 A83 1.91594 -0.00014 0.00082 0.00225 0.00307 1.91901 A84 1.89501 0.00007 -0.00019 -0.00334 -0.00355 1.89146 A85 1.84841 0.00014 0.00096 0.00481 0.00577 1.85418 A86 1.95678 0.00014 -0.00084 -0.00018 -0.00106 1.95572 A87 1.92189 -0.00016 -0.00142 -0.00745 -0.00889 1.91300 A88 1.94308 -0.00002 0.00161 0.00460 0.00621 1.94929 A89 1.88142 -0.00001 -0.00066 -0.00209 -0.00279 1.87863 A90 1.89442 0.00000 0.00084 0.00320 0.00403 1.89845 A91 1.86277 0.00005 0.00050 0.00194 0.00246 1.86523 A92 1.95969 0.00023 0.00022 0.00163 0.00185 1.96154 A93 2.18918 -0.00005 -0.00050 -0.00090 -0.00141 2.18778 A94 2.13429 -0.00017 0.00027 -0.00068 -0.00042 2.13387 A95 1.86173 0.00015 0.00008 0.00143 0.00150 1.86323 A96 1.94384 0.00001 -0.00079 -0.00152 -0.00231 1.94153 A97 1.91151 -0.00013 0.00168 0.00337 0.00505 1.91657 A98 1.94618 0.00001 -0.00060 -0.00165 -0.00225 1.94393 A99 1.89356 0.00008 -0.00026 -0.00009 -0.00035 1.89321 A100 1.87957 -0.00003 0.00007 -0.00019 -0.00012 1.87945 A101 1.88747 0.00007 -0.00012 0.00009 -0.00003 1.88745 A102 1.94766 0.00013 -0.00307 -0.00765 -0.01073 1.93693 A103 1.92380 -0.00002 -0.00024 -0.00081 -0.00109 1.92270 A104 1.92378 0.00017 0.00209 0.00809 0.01018 1.93396 A105 1.88848 -0.00004 -0.00002 -0.00073 -0.00079 1.88769 A106 1.89096 -0.00009 0.00040 0.00063 0.00107 1.89204 A107 1.88763 -0.00015 0.00094 0.00057 0.00148 1.88911 D1 0.69018 -0.00035 0.01715 -0.08686 -0.06991 0.62027 D2 -2.54479 -0.00008 0.00085 -0.10738 -0.10663 -2.65142 D3 2.76085 -0.00029 0.02257 -0.07003 -0.04747 2.71338 D4 -0.47412 -0.00002 0.00627 -0.09055 -0.08418 -0.55830 D5 -1.35964 -0.00056 0.02237 -0.07225 -0.04983 -1.40948 D6 1.68857 -0.00029 0.00606 -0.09277 -0.08654 1.60203 D7 1.11877 -0.00009 -0.00172 -0.00117 -0.00289 1.11588 D8 -3.06984 -0.00008 -0.00144 -0.00004 -0.00148 -3.07132 D9 -0.98139 -0.00007 -0.00086 0.00124 0.00037 -0.98102 D10 -3.08175 0.00004 0.00557 0.02138 0.02693 -3.05482 D11 -0.98718 0.00005 0.00585 0.02252 0.02834 -0.95884 D12 1.10127 0.00006 0.00643 0.02379 0.03019 1.13146 D13 -1.03001 0.00004 0.00258 0.01184 0.01445 -1.01556 D14 1.06456 0.00005 0.00286 0.01298 0.01586 1.08042 D15 -3.13017 0.00006 0.00343 0.01425 0.01771 -3.11246 D16 1.02096 -0.00002 0.01792 0.04158 0.05956 1.08052 D17 3.11978 0.00000 0.01570 0.03508 0.05088 -3.11253 D18 -1.08100 -0.00010 0.01802 0.04037 0.05848 -1.02251 D19 -1.03593 -0.00007 0.01689 0.03877 0.05553 -0.98040 D20 1.06289 -0.00005 0.01468 0.03227 0.04685 1.10974 D21 -3.13788 -0.00016 0.01699 0.03755 0.05446 -3.08343 D22 -3.08200 0.00015 0.01574 0.03757 0.05331 -3.02869 D23 -0.98317 0.00017 0.01352 0.03107 0.04463 -0.93855 D24 1.09924 0.00007 0.01584 0.03636 0.05223 1.15147 D25 3.11664 -0.00040 -0.02202 -0.07627 -0.09839 3.01825 D26 0.07415 -0.00048 -0.01040 -0.05797 -0.06867 0.00548 D27 0.07514 -0.00076 -0.00434 -0.05430 -0.05873 0.01640 D28 -2.96735 -0.00083 0.00727 -0.03600 -0.02901 -2.99636 D29 -3.08057 0.00017 0.01060 0.03395 0.04426 -3.03631 D30 -0.03028 0.00048 -0.00532 0.01372 0.00822 -0.02206 D31 -0.04352 0.00041 0.00958 0.05363 0.06321 0.01969 D32 3.09585 0.00041 0.00811 0.04999 0.05824 -3.12910 D33 3.00699 0.00050 -0.00125 0.03512 0.03346 3.04045 D34 -0.13682 0.00050 -0.00272 0.03148 0.02849 -0.10834 D35 -0.67093 -0.00106 -0.05773 -0.22361 -0.28135 -0.95228 D36 2.48905 -0.00084 -0.04654 -0.18128 -0.22777 2.26129 D37 2.57312 -0.00121 -0.04567 -0.20443 -0.25016 2.32296 D38 -0.55008 -0.00099 -0.03448 -0.16210 -0.19657 -0.74666 D39 -0.03118 0.00014 -0.00465 -0.01198 -0.01661 -0.04778 D40 3.11242 0.00014 -0.00332 -0.00867 -0.01204 3.10037 D41 2.43689 0.00041 -0.00718 -0.00385 -0.01108 2.42581 D42 -0.76720 0.00067 -0.00835 0.00690 -0.00149 -0.76869 D43 -0.70675 0.00041 -0.00854 -0.00723 -0.01573 -0.72248 D44 2.37235 0.00067 -0.00970 0.00352 -0.00614 2.36621 D45 0.08650 -0.00055 -0.00647 -0.03639 -0.04275 0.04375 D46 -3.10004 -0.00028 0.01044 0.00793 0.01853 -3.08151 D47 -0.05602 0.00023 0.01154 0.03573 0.04716 -0.00886 D48 3.13018 0.00003 -0.00530 -0.00844 -0.01357 3.11661 D49 0.43655 -0.00043 -0.00565 -0.02683 -0.03234 0.40421 D50 -3.10335 -0.00011 0.00686 0.01256 0.01928 -3.08407 D51 -2.74573 -0.00023 0.00967 0.01331 0.02313 -2.72261 D52 -0.00245 0.00009 0.02218 0.05270 0.07474 0.07230 D53 3.00297 0.00017 0.00639 -0.03123 -0.02475 2.97822 D54 0.72388 -0.00023 0.00357 -0.03583 -0.03215 0.69174 D55 -1.31045 0.00031 0.00658 -0.02791 -0.02118 -1.33163 D56 0.25321 -0.00003 -0.00498 -0.06691 -0.07203 0.18118 D57 -2.02587 -0.00043 -0.00780 -0.07151 -0.07943 -2.10530 D58 2.22298 0.00011 -0.00479 -0.06359 -0.06846 2.15451 D59 -1.19992 0.00038 0.00382 0.02156 0.02535 -1.17456 D60 0.88816 0.00025 0.00450 0.02236 0.02683 0.91499 D61 2.97590 0.00032 0.00440 0.02302 0.02740 3.00330 D62 1.55414 -0.00009 0.01510 0.05817 0.07331 1.62745 D63 -2.64096 -0.00022 0.01578 0.05898 0.07478 -2.56618 D64 -0.55323 -0.00015 0.01569 0.05964 0.07535 -0.47788 D65 3.12975 -0.00053 0.02001 0.07113 0.09115 -3.06229 D66 -1.08207 -0.00046 0.02026 0.07115 0.09140 -0.99068 D67 1.04375 -0.00065 0.01795 0.06205 0.07999 1.12374 D68 -1.22910 0.00026 0.02140 0.08157 0.10296 -1.12614 D69 0.84227 0.00032 0.02164 0.08158 0.10321 0.94548 D70 2.96809 0.00013 0.01934 0.07248 0.09180 3.05989 D71 1.07486 0.00046 0.02192 0.07708 0.09903 1.17389 D72 -3.13696 0.00052 0.02216 0.07709 0.09928 -3.03768 D73 -1.01114 0.00033 0.01986 0.06800 0.08787 -0.92327 D74 3.10996 0.00003 0.00127 0.00712 0.00838 3.11834 D75 -0.02728 -0.00006 0.00252 0.00893 0.01145 -0.01583 D76 0.02837 -0.00020 0.00233 -0.00318 -0.00086 0.02752 D77 -3.10886 -0.00029 0.00359 -0.00137 0.00221 -3.10665 D78 -3.09319 -0.00011 0.00072 -0.00321 -0.00248 -3.09567 D79 0.03929 -0.00017 0.00255 0.00262 0.00517 0.04446 D80 -0.01438 0.00019 -0.00046 0.00774 0.00727 -0.00711 D81 3.11810 0.00013 0.00137 0.01357 0.01493 3.13302 D82 -0.02185 0.00010 -0.00250 -0.00238 -0.00487 -0.02672 D83 3.12378 0.00002 -0.00202 -0.00418 -0.00621 3.11757 D84 3.11534 0.00018 -0.00377 -0.00422 -0.00799 3.10735 D85 -0.02222 0.00011 -0.00329 -0.00602 -0.00932 -0.03154 D86 0.00110 0.00002 0.00081 0.00361 0.00441 0.00551 D87 -3.13464 -0.00004 0.00014 -0.00132 -0.00119 -3.13583 D88 3.13874 0.00009 0.00034 0.00538 0.00572 -3.13873 D89 0.00300 0.00003 -0.00032 0.00045 0.00012 0.00312 D90 0.01251 -0.00003 0.00100 0.00081 0.00181 0.01432 D91 -3.12722 -0.00004 0.00183 0.00312 0.00494 -3.12228 D92 -3.13492 0.00003 0.00166 0.00574 0.00740 -3.12752 D93 0.00853 0.00003 0.00250 0.00805 0.01054 0.01906 D94 -0.00562 -0.00007 -0.00117 -0.00657 -0.00773 -0.01336 D95 -3.13815 -0.00001 -0.00298 -0.01235 -0.01534 3.12970 D96 3.13408 -0.00007 -0.00201 -0.00893 -0.01095 3.12312 D97 0.00155 -0.00001 -0.00383 -0.01471 -0.01856 -0.01701 D98 3.13020 0.00012 -0.00782 -0.02161 -0.02946 3.10074 D99 -0.03866 0.00018 -0.00899 -0.01454 -0.02358 -0.06224 D100 -0.02981 -0.00010 -0.01902 -0.06397 -0.08294 -0.11274 D101 3.08452 -0.00005 -0.02019 -0.05690 -0.07706 3.00746 D102 -2.11544 -0.00011 0.04093 0.10697 0.14783 -1.96761 D103 -0.06646 -0.00048 0.04297 0.11093 0.15396 0.08750 D104 2.13781 0.00039 0.04046 0.11444 0.15495 2.29276 D105 1.05123 -0.00014 0.04200 0.10066 0.14257 1.19380 D106 3.10022 -0.00051 0.04404 0.10463 0.14870 -3.03427 D107 -0.97870 0.00036 0.04152 0.10814 0.14969 -0.82901 D108 2.14252 0.00103 0.05863 0.25319 0.31190 2.45442 D109 -2.08830 0.00028 0.05825 0.24048 0.29845 -1.78985 D110 -0.03474 0.00048 0.06114 0.25622 0.31756 0.28282 D111 -2.98525 -0.00035 -0.01945 -0.18091 -0.20035 3.09758 D112 -0.88496 0.00020 -0.02028 -0.16333 -0.18359 -1.06855 D113 1.15550 0.00001 -0.01949 -0.16616 -0.18563 0.96987 D114 1.26498 -0.00017 -0.01946 -0.17006 -0.18953 1.07544 D115 -2.91791 0.00039 -0.02030 -0.15247 -0.17277 -3.09068 D116 -0.87745 0.00020 -0.01950 -0.15530 -0.17481 -1.05226 D117 -0.78810 -0.00106 -0.02433 -0.19917 -0.22351 -1.01161 D118 1.31220 -0.00050 -0.02517 -0.18158 -0.20675 1.10545 D119 -2.93052 -0.00069 -0.02437 -0.18441 -0.20879 -3.13932 D120 1.28821 0.00024 -0.01384 0.02921 0.01538 1.30359 D121 -2.89042 0.00014 -0.01364 0.03113 0.01751 -2.87291 D122 -0.78150 0.00012 -0.01459 0.02338 0.00882 -0.77267 D123 -0.83266 -0.00010 -0.01266 0.01514 0.00244 -0.83021 D124 1.27189 -0.00020 -0.01245 0.01706 0.00458 1.27647 D125 -2.90237 -0.00022 -0.01340 0.00931 -0.00411 -2.90648 D126 -2.86838 0.00026 -0.01515 0.01486 -0.00030 -2.86868 D127 -0.76384 0.00016 -0.01495 0.01678 0.00184 -0.76200 D128 1.34509 0.00014 -0.01590 0.00903 -0.00685 1.33824 D129 -3.04225 -0.00012 -0.00763 -0.03494 -0.04258 -3.08483 D130 1.11000 -0.00019 -0.00790 -0.03838 -0.04628 1.06372 D131 -0.97514 0.00003 -0.00809 -0.03354 -0.04161 -1.01676 D132 -3.08285 -0.00020 -0.00119 -0.05096 -0.05215 -3.13500 D133 -0.98822 -0.00023 -0.00356 -0.05880 -0.06234 -1.05056 D134 1.07426 -0.00029 -0.00283 -0.05829 -0.06112 1.01314 D135 -1.01614 0.00025 -0.00057 -0.04120 -0.04179 -1.05793 D136 1.07848 0.00022 -0.00294 -0.04904 -0.05197 1.02651 D137 3.14096 0.00016 -0.00222 -0.04852 -0.05075 3.09021 D138 1.08169 -0.00009 0.00023 -0.04258 -0.04235 1.03934 D139 -3.10687 -0.00012 -0.00214 -0.05042 -0.05254 3.12378 D140 -1.04439 -0.00018 -0.00141 -0.04990 -0.05132 -1.09570 D141 -2.92439 0.00003 0.01723 0.07053 0.08777 -2.83662 D142 0.22439 -0.00002 0.01846 0.06295 0.08141 0.30580 D143 1.24074 0.00015 0.01998 0.08134 0.10132 1.34206 D144 -1.89366 0.00010 0.02120 0.07376 0.09496 -1.79870 D145 -0.77071 0.00010 0.01931 0.07852 0.09783 -0.67288 D146 2.37807 0.00005 0.02053 0.07094 0.09147 2.46954 D147 -3.11781 0.00000 0.00218 0.00295 0.00513 -3.11269 D148 0.01685 0.00005 0.00100 0.01026 0.01126 0.02810 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 1.267257 0.001800 NO RMS Displacement 0.252951 0.001200 NO Predicted change in Energy=-1.359361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.739630 -3.402129 0.370092 2 6 0 1.375832 -2.052540 0.050999 3 6 0 0.687190 -0.815944 0.146966 4 6 0 1.490703 0.340571 -0.039415 5 7 0 2.800558 0.257991 -0.309718 6 6 0 3.346553 -0.958004 -0.344557 7 7 0 2.696937 -2.110049 -0.180303 8 7 0 4.729202 -1.047642 -0.553499 9 16 0 5.754404 0.290786 -0.169826 10 8 0 7.113749 -0.230505 -0.293615 11 8 0 5.316344 0.924713 1.070876 12 6 0 5.482816 1.445012 -1.521803 13 1 0 6.176969 2.277238 -1.363063 14 1 0 5.708902 0.936836 -2.460185 15 1 0 4.446296 1.773797 -1.485158 16 6 0 5.340958 -2.376814 -0.668784 17 1 0 5.296330 -2.925573 0.277657 18 1 0 4.791409 -2.936565 -1.429008 19 1 0 6.379006 -2.243242 -0.966425 20 6 0 0.967484 1.732869 0.036297 21 6 0 1.744079 2.705856 0.685345 22 6 0 1.316703 4.029912 0.761879 23 6 0 0.117600 4.379151 0.153745 24 6 0 -0.665203 3.448787 -0.518794 25 6 0 -0.237457 2.123752 -0.566785 26 1 0 -0.843944 1.386545 -1.078287 27 1 0 -1.586061 3.770111 -0.994680 28 9 0 -0.300204 5.659284 0.217061 29 1 0 1.896237 4.787764 1.279399 30 1 0 2.691675 2.412518 1.123782 31 6 0 -0.720304 -0.658034 0.569180 32 6 0 -1.825076 -1.237600 0.081343 33 6 0 -3.203318 -1.010692 0.658697 34 1 0 -3.527734 -1.973108 1.107735 35 8 0 -3.156434 -0.033584 1.681553 36 1 0 -3.947407 0.531987 1.608072 37 6 0 -4.202345 -0.679815 -0.464599 38 6 0 -5.638911 -0.494405 0.024457 39 8 0 -5.697496 0.778206 0.674343 40 1 0 -6.603600 0.862728 1.027862 41 6 0 -6.659837 -0.542750 -1.123410 42 6 0 -8.076789 -0.349395 -0.631627 43 8 0 -8.992116 -0.755061 -1.532210 44 1 0 -9.869436 -0.569830 -1.144993 45 8 0 -8.390318 0.117609 0.449191 46 1 0 -6.444577 0.259635 -1.842266 47 1 0 -6.603991 -1.487931 -1.675587 48 1 0 -5.884453 -1.294952 0.741948 49 1 0 -3.894645 0.241859 -0.977687 50 1 0 -4.164895 -1.493426 -1.200761 51 1 0 -1.803426 -1.900207 -0.782232 52 1 0 -0.891634 0.080900 1.349427 53 1 0 -0.302692 -3.395853 0.063440 54 6 0 1.431890 -4.569710 -0.351517 55 1 0 2.466182 -4.684233 -0.017519 56 1 0 0.894977 -5.504166 -0.146678 57 1 0 1.447504 -4.415915 -1.436351 58 6 0 0.754192 -3.598343 1.899298 59 1 0 0.161600 -2.823905 2.399987 60 1 0 0.329201 -4.575060 2.159050 61 1 0 1.778526 -3.555607 2.287690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1837118 0.0511849 0.0420846 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3606.1277660478 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.24D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.006500 -0.000298 0.008496 Ang= 1.23 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76665350 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.002182549 0.000435304 -0.000416201 2 6 0.000765441 0.001617922 -0.000331141 3 6 -0.002607652 -0.000156818 0.001548239 4 6 -0.001477014 -0.003716900 -0.001835640 5 7 -0.002141368 0.000530942 0.002150359 6 6 0.002904348 0.005195286 0.000349866 7 7 0.001328976 -0.002650686 -0.000400299 8 7 0.001693493 -0.002706641 0.002481359 9 16 0.003760427 -0.001287619 0.001699720 10 8 -0.004366047 0.001199695 -0.001148889 11 8 0.000758278 0.002645074 -0.000428248 12 6 -0.000787602 -0.001221687 0.000061003 13 1 0.001025382 -0.000197234 -0.001620786 14 1 -0.000447468 -0.000183342 0.000146682 15 1 0.001161996 -0.000225470 0.000077673 16 6 -0.000687848 -0.000660552 0.000223745 17 1 0.000184123 -0.000353200 0.000005686 18 1 -0.001057617 0.001118699 -0.000425472 19 1 -0.000530054 -0.000258558 -0.000951270 20 6 -0.000588609 -0.000209686 -0.000361085 21 6 -0.000390888 0.000527354 0.002207834 22 6 -0.001440235 0.001105108 -0.000562963 23 6 0.000614847 -0.000345250 -0.000449034 24 6 0.000189245 -0.000556436 0.000135430 25 6 0.001014961 0.000285606 -0.000719395 26 1 0.000015297 -0.000899116 0.000066160 27 1 0.000070734 0.000180020 -0.000512640 28 9 0.000221803 -0.000133825 0.000662084 29 1 -0.000313055 -0.000142356 -0.000202801 30 1 -0.000225709 0.000893087 -0.000053210 31 6 0.002419734 -0.002033126 0.000803887 32 6 -0.001426229 0.000875990 0.000390583 33 6 0.000137614 0.000623583 -0.000493431 34 1 0.000186925 -0.001269795 0.000760354 35 8 0.001046419 -0.000437847 0.002405992 36 1 0.000384035 -0.001404554 -0.002183076 37 6 0.000507419 -0.001320796 0.000600233 38 6 0.001125669 -0.001150487 0.000719728 39 8 -0.001525825 0.002882852 -0.000335236 40 1 -0.000167539 0.000219706 -0.000729052 41 6 -0.000513241 -0.000446808 -0.000295973 42 6 0.000037825 0.000370159 -0.000900156 43 8 0.000070090 -0.000246805 0.000336414 44 1 0.000108935 0.000086288 -0.000055538 45 8 -0.000211063 -0.000074801 0.000722354 46 1 -0.000188153 0.000104435 -0.000014003 47 1 0.000163848 0.000209364 0.000166095 48 1 0.000075575 -0.000161115 0.000281624 49 1 -0.000347276 0.000242277 -0.000547176 50 1 0.000717016 -0.000243500 0.000092550 51 1 -0.002914611 0.002077276 -0.002780161 52 1 -0.000278211 0.002320825 -0.001461451 53 1 0.003455778 -0.003242899 0.001435667 54 6 0.000478219 0.000477030 0.000133329 55 1 -0.000038872 -0.000180680 0.000053833 56 1 0.000191352 0.000089197 0.000643701 57 1 0.000019208 0.000030166 -0.000108979 58 6 0.000595061 0.001525065 -0.000421799 59 1 -0.000816380 0.000430280 -0.000510957 60 1 0.000134504 0.000183844 0.000100235 61 1 0.000106539 -0.000363849 -0.000206354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195286 RMS 0.001262145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007644278 RMS 0.001490641 Search for a local minimum. Step number 13 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.74D-04 DEPred=-1.36D-03 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.15D+00 DXMaxT set to 1.28D+00 ITU= 0 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00231 0.00236 0.00238 0.00327 Eigenvalues --- 0.00435 0.00517 0.00552 0.00601 0.00793 Eigenvalues --- 0.00977 0.01025 0.01161 0.01359 0.01514 Eigenvalues --- 0.01575 0.01665 0.01937 0.02235 0.02431 Eigenvalues --- 0.02611 0.02684 0.02704 0.02733 0.02764 Eigenvalues --- 0.02779 0.02796 0.02819 0.02831 0.02866 Eigenvalues --- 0.02871 0.02880 0.02891 0.02898 0.02990 Eigenvalues --- 0.03058 0.03538 0.03643 0.03852 0.04043 Eigenvalues --- 0.04281 0.04378 0.04738 0.04815 0.04853 Eigenvalues --- 0.04995 0.05256 0.05396 0.05452 0.05537 Eigenvalues --- 0.05557 0.05590 0.05797 0.06102 0.06361 Eigenvalues --- 0.07391 0.07610 0.07879 0.07968 0.08428 Eigenvalues --- 0.09060 0.09355 0.09553 0.12337 0.12540 Eigenvalues --- 0.12772 0.15518 0.15945 0.15956 0.15988 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16008 0.16015 0.16035 0.16071 Eigenvalues --- 0.16152 0.16379 0.16663 0.16796 0.18130 Eigenvalues --- 0.18512 0.18779 0.19675 0.20740 0.21916 Eigenvalues --- 0.21992 0.21995 0.22508 0.22995 0.23547 Eigenvalues --- 0.23677 0.24435 0.24567 0.24685 0.24830 Eigenvalues --- 0.24902 0.24949 0.24973 0.25000 0.25000 Eigenvalues --- 0.25117 0.26534 0.26826 0.27112 0.28018 Eigenvalues --- 0.28468 0.28575 0.28742 0.28870 0.29612 Eigenvalues --- 0.30564 0.30739 0.31021 0.31451 0.31685 Eigenvalues --- 0.31868 0.32006 0.32033 0.32048 0.32056 Eigenvalues --- 0.32062 0.32076 0.32098 0.32106 0.32126 Eigenvalues --- 0.32150 0.32163 0.32187 0.32283 0.32324 Eigenvalues --- 0.32346 0.32442 0.33188 0.33196 0.33343 Eigenvalues --- 0.33403 0.33696 0.34170 0.34726 0.38533 Eigenvalues --- 0.43471 0.43834 0.44850 0.46337 0.47798 Eigenvalues --- 0.49950 0.50210 0.50861 0.52038 0.53041 Eigenvalues --- 0.53446 0.55000 0.55171 0.56281 0.56318 Eigenvalues --- 0.56634 0.57170 0.57583 0.59561 0.59929 Eigenvalues --- 0.61175 0.70381 0.71530 0.75318 0.77911 Eigenvalues --- 0.80506 1.01550 RFO step: Lambda=-1.91813902D-03 EMin= 1.24706321D-03 Quartic linear search produced a step of -0.37651. Iteration 1 RMS(Cart)= 0.09876548 RMS(Int)= 0.00208918 Iteration 2 RMS(Cart)= 0.00509463 RMS(Int)= 0.00004084 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00004059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88328 -0.00027 -0.00087 0.00110 0.00023 2.88351 R2 2.05321 0.00441 0.00311 0.00052 0.00363 2.05684 R3 2.90501 -0.00103 -0.00068 -0.00117 -0.00184 2.90317 R4 2.91360 0.00189 0.00098 0.00225 0.00323 2.91683 R5 2.68089 -0.00399 0.00207 -0.00401 -0.00191 2.67898 R6 2.53683 -0.00129 -0.00242 0.00267 0.00024 2.53707 R7 2.68441 -0.00044 0.00139 -0.00251 -0.00108 2.68332 R8 2.79286 -0.00031 -0.00061 0.00190 0.00129 2.79415 R9 2.53224 -0.00078 -0.00030 0.00101 0.00071 2.53295 R10 2.81435 -0.00035 0.00037 -0.00015 0.00022 2.81457 R11 2.51977 -0.00115 -0.00104 0.00062 -0.00045 2.51932 R12 2.51851 0.00175 0.00085 0.00026 0.00107 2.51958 R13 2.64792 -0.00117 -0.00063 0.00040 -0.00023 2.64769 R14 3.26744 -0.00095 0.00339 -0.00546 -0.00208 3.26537 R15 2.77361 0.00221 0.00195 0.00013 0.00208 2.77569 R16 2.76113 0.00463 0.00195 0.00223 0.00418 2.76531 R17 2.75997 0.00223 0.00117 0.00063 0.00180 2.76177 R18 3.39827 0.00043 0.00104 -0.00037 0.00068 3.39895 R19 2.06979 -0.00179 -0.00135 -0.00085 -0.00220 2.06759 R20 2.06138 0.00037 0.00009 0.00015 0.00024 2.06162 R21 2.05608 0.00117 0.00071 0.00013 0.00084 2.05693 R22 2.06912 -0.00023 0.00024 -0.00074 -0.00049 2.06863 R23 2.06427 -0.00080 -0.00098 -0.00033 -0.00131 2.06296 R24 2.05622 0.00009 0.00018 -0.00044 -0.00025 2.05597 R25 2.65308 0.00190 0.00107 0.00129 0.00236 2.65544 R26 2.65127 0.00084 0.00023 0.00095 0.00119 2.65245 R27 2.63319 -0.00112 -0.00097 0.00046 -0.00051 2.63268 R28 2.04947 0.00079 0.00070 -0.00022 0.00048 2.04995 R29 2.62505 0.00157 0.00129 -0.00020 0.00109 2.62614 R30 2.05105 -0.00021 -0.00023 -0.00004 -0.00027 2.05078 R31 2.62574 0.00077 0.00019 0.00044 0.00063 2.62637 R32 2.54750 0.00068 0.00029 0.00024 0.00052 2.54802 R33 2.63275 -0.00002 0.00030 -0.00009 0.00022 2.63297 R34 2.05076 -0.00016 -0.00021 -0.00003 -0.00025 2.05052 R35 2.04661 0.00057 0.00095 -0.00055 0.00039 2.04701 R36 2.53139 -0.00093 0.00065 -0.00094 -0.00029 2.53109 R37 2.05639 0.00054 -0.00050 0.00150 0.00100 2.05738 R38 2.85616 0.00153 0.00239 -0.00095 0.00144 2.85760 R39 2.05735 0.00112 -0.00074 0.00073 -0.00001 2.05734 R40 2.09847 -0.00098 -0.00348 0.00284 -0.00064 2.09783 R41 2.67460 -0.00057 0.00024 -0.00014 0.00010 2.67469 R42 2.90878 -0.00048 0.00515 -0.00717 -0.00202 2.90677 R43 1.84276 0.00000 0.00053 -0.00060 -0.00007 1.84268 R44 2.88904 -0.00112 -0.00015 -0.00151 -0.00166 2.88738 R45 2.07648 -0.00051 -0.00060 -0.00005 -0.00066 2.07583 R46 2.07466 -0.00024 -0.00028 -0.00022 -0.00050 2.07416 R47 2.70259 -0.00022 0.00244 -0.00368 -0.00124 2.70135 R48 2.90442 -0.00016 -0.00178 0.00243 0.00066 2.90508 R49 2.08381 -0.00030 -0.00099 0.00043 -0.00056 2.08326 R50 1.84492 -0.00004 -0.00014 0.00022 0.00009 1.84501 R51 2.85779 -0.00002 0.00019 -0.00004 0.00015 2.85794 R52 2.07604 -0.00002 -0.00021 0.00003 -0.00017 2.07587 R53 2.07129 -0.00030 0.00031 -0.00096 -0.00065 2.07064 R54 2.54478 0.00009 0.00014 0.00014 0.00028 2.54506 R55 2.30249 -0.00006 -0.00027 0.00030 0.00003 2.30252 R56 1.84569 0.00011 0.00001 0.00013 0.00013 1.84582 R57 2.06528 -0.00008 0.00000 -0.00026 -0.00026 2.06502 R58 2.07306 -0.00057 -0.00034 -0.00066 -0.00100 2.07205 R59 2.07075 -0.00006 -0.00020 0.00001 -0.00019 2.07056 R60 2.07148 -0.00083 -0.00115 -0.00009 -0.00124 2.07023 R61 2.07187 -0.00007 -0.00018 0.00002 -0.00016 2.07172 R62 2.07176 -0.00037 -0.00020 -0.00039 -0.00059 2.07117 A1 1.91333 -0.00152 -0.00750 0.00234 -0.00509 1.90825 A2 1.96695 0.00057 -0.00037 -0.00003 -0.00039 1.96656 A3 1.89236 0.00096 0.00696 -0.00606 0.00090 1.89326 A4 1.87959 0.00060 -0.00253 0.00385 0.00133 1.88092 A5 1.86473 0.00079 0.00656 -0.00132 0.00522 1.86995 A6 1.94407 -0.00142 -0.00308 0.00131 -0.00177 1.94230 A7 2.15851 -0.00475 0.00042 -0.00147 -0.00110 2.15741 A8 1.99159 0.00498 0.00126 0.00256 0.00375 1.99535 A9 2.12551 -0.00011 -0.00030 -0.00008 -0.00026 2.12526 A10 2.01110 0.00171 -0.00221 0.00349 0.00149 2.01259 A11 2.18309 -0.00764 0.00751 -0.01398 -0.00654 2.17655 A12 2.08195 0.00605 -0.00418 0.01020 0.00599 2.08794 A13 2.12847 -0.00013 0.00227 -0.00266 -0.00026 2.12820 A14 2.16004 0.00172 0.00341 -0.00357 -0.00024 2.15979 A15 1.99466 -0.00158 -0.00567 0.00628 0.00052 1.99518 A16 2.05074 -0.00179 -0.00224 0.00143 -0.00069 2.05005 A17 2.19629 0.00166 0.00067 0.00002 0.00086 2.19714 A18 2.05588 -0.00424 -0.00236 -0.00270 -0.00493 2.05095 A19 2.03091 0.00262 0.00143 0.00263 0.00418 2.03509 A20 2.05318 -0.00133 0.00061 -0.00136 -0.00068 2.05250 A21 2.09724 -0.00266 -0.00130 -0.00434 -0.00549 2.09175 A22 2.07251 0.00239 0.00103 0.00203 0.00322 2.07573 A23 2.06156 0.00031 -0.00581 0.00707 0.00138 2.06294 A24 1.83035 0.00056 -0.00267 0.00387 0.00121 1.83156 A25 1.92479 0.00085 0.00279 -0.00547 -0.00270 1.92209 A26 1.81364 -0.00446 -0.00446 -0.00096 -0.00542 1.80822 A27 2.10119 -0.00118 -0.00217 0.00235 0.00019 2.10137 A28 1.88158 0.00171 0.00125 0.00127 0.00255 1.88413 A29 1.89102 0.00186 0.00453 -0.00136 0.00315 1.89417 A30 1.85773 -0.00079 -0.00343 0.00327 -0.00015 1.85758 A31 1.89276 0.00040 -0.00025 0.00012 -0.00013 1.89263 A32 1.88863 -0.00014 0.00033 -0.00177 -0.00144 1.88720 A33 1.92548 0.00026 0.00161 -0.00097 0.00064 1.92612 A34 1.94902 0.00010 -0.00213 0.00246 0.00034 1.94937 A35 1.94679 0.00013 0.00352 -0.00289 0.00063 1.94741 A36 1.94871 -0.00071 0.00014 -0.00177 -0.00162 1.94709 A37 1.88496 0.00181 0.00066 0.00398 0.00464 1.88960 A38 1.88383 0.00141 0.00261 -0.00012 0.00249 1.88632 A39 1.90100 -0.00082 -0.00087 -0.00221 -0.00307 1.89793 A40 1.91437 -0.00038 -0.00083 0.00088 0.00005 1.91441 A41 1.93101 -0.00130 -0.00172 -0.00071 -0.00244 1.92857 A42 2.06812 -0.00093 -0.00097 0.00099 0.00003 2.06814 A43 2.14163 0.00043 0.00017 0.00027 0.00044 2.14207 A44 2.07225 0.00050 0.00062 -0.00090 -0.00028 2.07198 A45 2.11095 -0.00030 -0.00066 0.00101 0.00034 2.11130 A46 2.07459 0.00039 0.00085 -0.00106 -0.00022 2.07437 A47 2.09762 -0.00009 -0.00018 0.00007 -0.00011 2.09751 A48 2.07100 -0.00004 0.00027 -0.00050 -0.00023 2.07077 A49 2.12457 -0.00026 -0.00068 0.00042 -0.00026 2.12431 A50 2.08761 0.00029 0.00041 0.00008 0.00049 2.08810 A51 2.12925 0.00026 0.00033 -0.00020 0.00014 2.12938 A52 2.07797 -0.00015 -0.00036 0.00026 -0.00010 2.07788 A53 2.07597 -0.00011 0.00002 -0.00007 -0.00004 2.07592 A54 2.07204 0.00003 -0.00049 0.00098 0.00049 2.07254 A55 2.08524 0.00037 0.00157 -0.00121 0.00036 2.08560 A56 2.12589 -0.00040 -0.00108 0.00022 -0.00086 2.12503 A57 2.11047 -0.00045 -0.00005 -0.00034 -0.00038 2.11009 A58 2.08784 0.00068 0.00116 0.00009 0.00125 2.08909 A59 2.08487 -0.00023 -0.00113 0.00025 -0.00088 2.08399 A60 2.25902 -0.00751 0.01354 -0.02528 -0.01162 2.24740 A61 2.01234 0.00304 -0.00750 0.01102 0.00365 2.01599 A62 2.00983 0.00454 -0.00534 0.01390 0.00868 2.01851 A63 2.15076 0.00223 -0.00272 0.00700 0.00426 2.15502 A64 2.13624 -0.00343 0.00370 -0.01186 -0.00818 2.12806 A65 1.99600 0.00121 -0.00102 0.00512 0.00408 2.00008 A66 1.86581 -0.00117 0.00351 -0.00179 0.00166 1.86748 A67 1.92784 0.00168 0.01059 -0.01013 0.00047 1.92831 A68 1.92341 0.00380 -0.00156 0.01119 0.00959 1.93300 A69 1.89207 0.00129 -0.00850 0.01315 0.00470 1.89677 A70 1.86689 0.00050 0.00129 0.00015 0.00147 1.86836 A71 1.98285 -0.00594 -0.00540 -0.01158 -0.01694 1.96591 A72 1.89555 -0.00403 -0.00207 -0.00843 -0.01050 1.88505 A73 1.98503 -0.00579 -0.00312 -0.01018 -0.01335 1.97168 A74 1.91698 0.00032 -0.00059 -0.00799 -0.00867 1.90831 A75 1.88377 0.00330 0.00422 0.01142 0.01569 1.89946 A76 1.88681 0.00184 -0.00294 0.00012 -0.00297 1.88384 A77 1.91392 0.00144 0.00358 0.00431 0.00793 1.92185 A78 1.87439 -0.00091 -0.00109 0.00299 0.00192 1.87631 A79 1.86688 -0.00231 -0.00393 -0.00229 -0.00626 1.86062 A80 1.96216 0.00079 0.00021 0.00431 0.00453 1.96668 A81 1.90639 0.00033 0.00210 -0.00255 -0.00048 1.90591 A82 1.91788 0.00223 0.00134 0.00689 0.00825 1.92613 A83 1.91901 -0.00072 -0.00116 -0.00763 -0.00881 1.91020 A84 1.89146 -0.00036 0.00133 0.00089 0.00224 1.89370 A85 1.85418 -0.00103 -0.00217 -0.00036 -0.00253 1.85165 A86 1.95572 -0.00074 0.00040 -0.00238 -0.00197 1.95375 A87 1.91300 0.00011 0.00335 -0.00498 -0.00164 1.91136 A88 1.94929 0.00013 -0.00234 0.00412 0.00179 1.95108 A89 1.87863 0.00010 0.00105 -0.00224 -0.00118 1.87745 A90 1.89845 0.00050 -0.00152 0.00410 0.00259 1.90104 A91 1.86523 -0.00007 -0.00093 0.00135 0.00042 1.86565 A92 1.96154 0.00054 -0.00070 0.00201 0.00127 1.96281 A93 2.18778 -0.00065 0.00053 -0.00211 -0.00162 2.18615 A94 2.13387 0.00011 0.00016 0.00010 0.00021 2.13409 A95 1.86323 -0.00012 -0.00057 0.00089 0.00032 1.86355 A96 1.94153 0.00023 0.00087 -0.00058 0.00029 1.94183 A97 1.91657 -0.00058 -0.00190 0.00057 -0.00133 1.91524 A98 1.94393 0.00014 0.00085 -0.00065 0.00019 1.94412 A99 1.89321 0.00021 0.00013 0.00071 0.00084 1.89405 A100 1.87945 -0.00012 0.00005 -0.00026 -0.00021 1.87924 A101 1.88745 0.00013 0.00001 0.00024 0.00025 1.88770 A102 1.93693 0.00090 0.00404 -0.00148 0.00256 1.93949 A103 1.92270 0.00022 0.00041 -0.00028 0.00014 1.92285 A104 1.93396 -0.00042 -0.00383 0.00298 -0.00085 1.93311 A105 1.88769 -0.00040 0.00030 -0.00059 -0.00028 1.88740 A106 1.89204 -0.00026 -0.00040 -0.00011 -0.00052 1.89152 A107 1.88911 -0.00006 -0.00056 -0.00058 -0.00113 1.88798 D1 0.62027 -0.00093 0.02632 -0.06726 -0.04088 0.57939 D2 -2.65142 0.00011 0.04015 -0.05862 -0.01842 -2.66984 D3 2.71338 -0.00084 0.01787 -0.06081 -0.04294 2.67044 D4 -0.55830 0.00021 0.03170 -0.05216 -0.02048 -0.57878 D5 -1.40948 -0.00158 0.01876 -0.06355 -0.04482 -1.45430 D6 1.60203 -0.00053 0.03259 -0.05491 -0.02237 1.57966 D7 1.11588 0.00057 0.00109 -0.00475 -0.00366 1.11222 D8 -3.07132 0.00059 0.00056 -0.00385 -0.00330 -3.07462 D9 -0.98102 0.00047 -0.00014 -0.00359 -0.00373 -0.98475 D10 -3.05482 -0.00056 -0.01014 0.00077 -0.00936 -3.06419 D11 -0.95884 -0.00054 -0.01067 0.00166 -0.00900 -0.96784 D12 1.13146 -0.00066 -0.01137 0.00192 -0.00943 1.12203 D13 -1.01556 -0.00004 -0.00544 0.00221 -0.00324 -1.01879 D14 1.08042 -0.00002 -0.00597 0.00311 -0.00287 1.07755 D15 -3.11246 -0.00014 -0.00667 0.00337 -0.00331 -3.11576 D16 1.08052 -0.00062 -0.02243 0.01047 -0.01198 1.06854 D17 -3.11253 -0.00040 -0.01916 0.00859 -0.01059 -3.12312 D18 -1.02251 -0.00061 -0.02202 0.00960 -0.01246 -1.03497 D19 -0.98040 0.00024 -0.02091 0.01159 -0.00928 -0.98967 D20 1.10974 0.00046 -0.01764 0.00972 -0.00789 1.10185 D21 -3.08343 0.00025 -0.02050 0.01072 -0.00975 -3.09318 D22 -3.02869 -0.00019 -0.02007 0.00703 -0.01304 -3.04173 D23 -0.93855 0.00003 -0.01680 0.00516 -0.01165 -0.95020 D24 1.15147 -0.00017 -0.01967 0.00616 -0.01352 1.13795 D25 3.01825 0.00145 0.03705 -0.02723 0.00981 3.02806 D26 0.00548 -0.00009 0.02585 -0.02545 0.00050 0.00598 D27 0.01640 0.00001 0.02211 -0.03669 -0.01455 0.00186 D28 -2.99636 -0.00153 0.01092 -0.03491 -0.02385 -3.02021 D29 -3.03631 -0.00004 -0.01667 0.01185 -0.00475 -3.04106 D30 -0.02206 0.00058 -0.00309 0.02019 0.01717 -0.00489 D31 0.01969 -0.00040 -0.02380 0.02480 0.00097 0.02067 D32 -3.12910 0.00043 -0.02193 0.03329 0.01129 -3.11780 D33 3.04045 -0.00002 -0.01260 0.02124 0.00880 3.04925 D34 -0.10834 0.00081 -0.01073 0.02973 0.01912 -0.08922 D35 -0.95228 0.00199 0.10593 -0.10506 0.00087 -0.95141 D36 2.26129 0.00057 0.08576 -0.09929 -0.01355 2.24774 D37 2.32296 0.00074 0.09419 -0.10266 -0.00846 2.31450 D38 -0.74666 -0.00068 0.07401 -0.09690 -0.02288 -0.76953 D39 -0.04778 0.00027 0.00625 0.00289 0.00915 -0.03863 D40 3.10037 -0.00050 0.00453 -0.00482 -0.00026 3.10011 D41 2.42581 0.00031 0.00417 0.00702 0.01120 2.43701 D42 -0.76869 0.00035 0.00056 0.01497 0.01554 -0.75315 D43 -0.72248 0.00108 0.00592 0.01489 0.02081 -0.70167 D44 2.36621 0.00113 0.00231 0.02284 0.02514 2.39135 D45 0.04375 0.00042 0.01610 -0.02292 -0.00686 0.03689 D46 -3.08151 -0.00225 -0.00698 -0.01970 -0.02670 -3.10821 D47 -0.00886 -0.00086 -0.01776 0.01143 -0.00630 -0.01516 D48 3.11661 0.00172 0.00511 0.00821 0.01330 3.12991 D49 0.40421 0.00151 0.01218 -0.00607 0.00606 0.41027 D50 -3.08407 0.00173 -0.00726 0.01070 0.00349 -3.08058 D51 -2.72261 -0.00090 -0.00871 -0.00314 -0.01190 -2.73450 D52 0.07230 -0.00069 -0.02814 0.01363 -0.01446 0.05783 D53 2.97822 0.00087 0.00932 0.00196 0.01125 2.98947 D54 0.69174 0.00139 0.01210 -0.00012 0.01195 0.70369 D55 -1.33163 0.00121 0.00798 0.00446 0.01238 -1.31925 D56 0.18118 0.00025 0.02712 -0.01374 0.01343 0.19461 D57 -2.10530 0.00076 0.02991 -0.01582 0.01413 -2.09117 D58 2.15451 0.00059 0.02578 -0.01124 0.01456 2.16907 D59 -1.17456 0.00033 -0.00955 0.01661 0.00708 -1.16749 D60 0.91499 0.00006 -0.01010 0.01539 0.00529 0.92029 D61 3.00330 0.00031 -0.01032 0.01669 0.00639 3.00968 D62 1.62745 -0.00007 -0.02760 0.03079 0.00317 1.63062 D63 -2.56618 -0.00034 -0.02816 0.02956 0.00139 -2.56479 D64 -0.47788 -0.00009 -0.02837 0.03086 0.00248 -0.47540 D65 -3.06229 -0.00025 -0.03432 0.02432 -0.01000 -3.07229 D66 -0.99068 -0.00016 -0.03441 0.02502 -0.00939 -1.00007 D67 1.12374 0.00015 -0.03012 0.02055 -0.00956 1.11418 D68 -1.12614 -0.00092 -0.03877 0.02873 -0.01004 -1.13618 D69 0.94548 -0.00083 -0.03886 0.02943 -0.00943 0.93604 D70 3.05989 -0.00052 -0.03457 0.02496 -0.00960 3.05029 D71 1.17389 0.00018 -0.03728 0.03168 -0.00561 1.16828 D72 -3.03768 0.00026 -0.03738 0.03238 -0.00500 -3.04268 D73 -0.92327 0.00057 -0.03308 0.02792 -0.00517 -0.92843 D74 3.11834 -0.00005 -0.00316 0.00332 0.00016 3.11851 D75 -0.01583 -0.00011 -0.00431 0.00042 -0.00389 -0.01972 D76 0.02752 -0.00009 0.00032 -0.00434 -0.00402 0.02350 D77 -3.10665 -0.00015 -0.00083 -0.00724 -0.00807 -3.11472 D78 -3.09567 -0.00007 0.00094 -0.00315 -0.00222 -3.09789 D79 0.04446 -0.00021 -0.00195 -0.00456 -0.00651 0.03795 D80 -0.00711 -0.00007 -0.00274 0.00487 0.00213 -0.00497 D81 3.13302 -0.00020 -0.00562 0.00346 -0.00215 3.13087 D82 -0.02672 0.00020 0.00184 0.00165 0.00348 -0.02324 D83 3.11757 0.00015 0.00234 -0.00096 0.00138 3.11895 D84 3.10735 0.00026 0.00301 0.00458 0.00759 3.11494 D85 -0.03154 0.00021 0.00351 0.00198 0.00549 -0.02605 D86 0.00551 -0.00011 -0.00166 0.00062 -0.00104 0.00447 D87 -3.13583 0.00003 0.00045 -0.00101 -0.00056 -3.13639 D88 -3.13873 -0.00007 -0.00215 0.00317 0.00102 -3.13771 D89 0.00312 0.00007 -0.00005 0.00154 0.00150 0.00461 D90 0.01432 -0.00004 -0.00068 -0.00011 -0.00079 0.01354 D91 -3.12228 -0.00004 -0.00186 0.00143 -0.00042 -3.12270 D92 -3.12752 -0.00018 -0.00279 0.00152 -0.00127 -3.12879 D93 0.01906 -0.00018 -0.00397 0.00306 -0.00091 0.01816 D94 -0.01336 0.00014 0.00291 -0.00268 0.00023 -0.01313 D95 3.12970 0.00027 0.00578 -0.00127 0.00450 3.13420 D96 3.12312 0.00014 0.00412 -0.00427 -0.00014 3.12299 D97 -0.01701 0.00028 0.00699 -0.00286 0.00414 -0.01287 D98 3.10074 0.00060 0.01109 -0.00490 0.00622 3.10696 D99 -0.06224 0.00124 0.00888 0.01115 0.02002 -0.04222 D100 -0.11274 0.00196 0.03123 -0.01076 0.02048 -0.09226 D101 3.00746 0.00260 0.02901 0.00530 0.03428 3.04174 D102 -1.96761 -0.00039 -0.05566 0.02357 -0.03204 -1.99965 D103 0.08750 0.00138 -0.05797 0.03279 -0.02518 0.06232 D104 2.29276 -0.00230 -0.05834 0.01861 -0.03974 2.25303 D105 1.19380 -0.00093 -0.05368 0.00888 -0.04478 1.14902 D106 -3.03427 0.00084 -0.05599 0.01810 -0.03792 -3.07219 D107 -0.82901 -0.00283 -0.05636 0.00392 -0.05248 -0.88148 D108 2.45442 0.00137 -0.11744 0.15840 0.04095 2.49537 D109 -1.78985 0.00167 -0.11237 0.15826 0.04600 -1.74385 D110 0.28282 -0.00051 -0.11956 0.16023 0.04057 0.32339 D111 3.09758 0.00098 0.07543 -0.02458 0.05082 -3.13478 D112 -1.06855 -0.00040 0.06912 -0.03730 0.03187 -1.03667 D113 0.96987 0.00056 0.06989 -0.03161 0.03829 1.00816 D114 1.07544 0.00012 0.07136 -0.02832 0.04300 1.11844 D115 -3.09068 -0.00126 0.06505 -0.04105 0.02405 -3.06664 D116 -1.05226 -0.00030 0.06582 -0.03536 0.03046 -1.02180 D117 -1.01161 0.00173 0.08416 -0.03786 0.04624 -0.96538 D118 1.10545 0.00036 0.07784 -0.05059 0.02729 1.13273 D119 -3.13932 0.00132 0.07861 -0.04490 0.03370 -3.10562 D120 1.30359 -0.00322 -0.00579 -0.11060 -0.11636 1.18723 D121 -2.87291 -0.00152 -0.00659 -0.10100 -0.10759 -2.98051 D122 -0.77267 -0.00124 -0.00332 -0.09884 -0.10216 -0.87483 D123 -0.83021 -0.00113 -0.00092 -0.09371 -0.09462 -0.92483 D124 1.27647 0.00058 -0.00172 -0.08411 -0.08585 1.19062 D125 -2.90648 0.00086 0.00155 -0.08195 -0.08041 -2.98689 D126 -2.86868 -0.00187 0.00011 -0.09970 -0.09958 -2.96826 D127 -0.76200 -0.00016 -0.00069 -0.09010 -0.09081 -0.85280 D128 1.33824 0.00012 0.00258 -0.08794 -0.08537 1.25287 D129 -3.08483 0.00105 0.01603 -0.00435 0.01166 -3.07317 D130 1.06372 0.00020 0.01742 -0.01223 0.00519 1.06891 D131 -1.01676 -0.00029 0.01567 -0.01288 0.00282 -1.01393 D132 -3.13500 0.00092 0.01964 0.00942 0.02905 -3.10595 D133 -1.05056 0.00065 0.02347 0.00178 0.02523 -1.02533 D134 1.01314 0.00072 0.02301 0.00280 0.02580 1.03894 D135 -1.05793 0.00002 0.01573 0.01394 0.02968 -1.02825 D136 1.02651 -0.00025 0.01957 0.00629 0.02587 1.05238 D137 3.09021 -0.00018 0.01911 0.00732 0.02644 3.11665 D138 1.03934 0.00025 0.01595 0.00928 0.02523 1.06457 D139 3.12378 -0.00001 0.01978 0.00164 0.02142 -3.13798 D140 -1.09570 0.00005 0.01932 0.00266 0.02199 -1.07372 D141 -2.83662 -0.00026 -0.03305 0.03198 -0.00106 -2.83768 D142 0.30580 0.00024 -0.03065 0.04625 0.01560 0.32140 D143 1.34206 -0.00001 -0.03815 0.04108 0.00293 1.34500 D144 -1.79870 0.00048 -0.03575 0.05535 0.01959 -1.77910 D145 -0.67288 -0.00024 -0.03683 0.03857 0.00173 -0.67115 D146 2.46954 0.00025 -0.03444 0.05284 0.01839 2.48794 D147 -3.11269 0.00018 -0.00193 0.00943 0.00751 -3.10518 D148 0.02810 -0.00030 -0.00424 -0.00434 -0.00858 0.01952 Item Value Threshold Converged? Maximum Force 0.007644 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.724770 0.001800 NO RMS Displacement 0.099021 0.001200 NO Predicted change in Energy=-1.627037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.803389 -3.424542 0.382953 2 6 0 1.415132 -2.060946 0.075210 3 6 0 0.699620 -0.840693 0.168832 4 6 0 1.475596 0.333889 -0.016888 5 7 0 2.787615 0.281709 -0.286145 6 6 0 3.358622 -0.922156 -0.330727 7 7 0 2.734766 -2.089514 -0.170186 8 7 0 4.737849 -0.975755 -0.571416 9 16 0 5.729031 0.390658 -0.202215 10 8 0 7.103107 -0.083088 -0.372034 11 8 0 5.305135 0.993068 1.060044 12 6 0 5.371850 1.544775 -1.534717 13 1 0 6.032610 2.403967 -1.385431 14 1 0 5.594262 1.055353 -2.484033 15 1 0 4.322906 1.827241 -1.466047 16 6 0 5.385518 -2.287384 -0.704173 17 1 0 5.371293 -2.840492 0.240378 18 1 0 4.841951 -2.862880 -1.455895 19 1 0 6.414383 -2.125587 -1.018718 20 6 0 0.921945 1.713781 0.070863 21 6 0 1.688244 2.704327 0.708185 22 6 0 1.232390 4.017910 0.795267 23 6 0 0.012221 4.339646 0.213104 24 6 0 -0.762823 3.391844 -0.444595 25 6 0 -0.305248 2.077220 -0.505375 26 1 0 -0.904135 1.328414 -1.009368 27 1 0 -1.701031 3.691595 -0.899929 28 9 0 -0.433977 5.609872 0.287224 29 1 0 1.804589 4.787889 1.302651 30 1 0 2.648651 2.431161 1.132166 31 6 0 -0.716142 -0.724245 0.579089 32 6 0 -1.790662 -1.339372 0.068197 33 6 0 -3.190238 -1.163089 0.612977 34 1 0 -3.504986 -2.145485 1.023107 35 8 0 -3.197783 -0.211196 1.660432 36 1 0 -4.022410 0.304802 1.592855 37 6 0 -4.173843 -0.809463 -0.515524 38 6 0 -5.604885 -0.610242 -0.018512 39 8 0 -5.599801 0.578378 0.775592 40 1 0 -6.501264 0.663759 1.140706 41 6 0 -6.618823 -0.481911 -1.166884 42 6 0 -8.021424 -0.236010 -0.657504 43 8 0 -8.959438 -0.490644 -1.589775 44 1 0 -9.822779 -0.274165 -1.187467 45 8 0 -8.304489 0.165245 0.457605 46 1 0 -6.344123 0.368570 -1.805579 47 1 0 -6.623918 -1.371726 -1.806287 48 1 0 -5.893744 -1.469510 0.608809 49 1 0 -3.851427 0.121941 -1.000493 50 1 0 -4.144392 -1.603363 -1.272871 51 1 0 -1.718518 -2.008109 -0.787869 52 1 0 -0.917081 -0.004861 1.371189 53 1 0 -0.248001 -3.419643 0.101449 54 6 0 1.488279 -4.567223 -0.382162 55 1 0 2.533690 -4.674022 -0.082427 56 1 0 0.969558 -5.511718 -0.179344 57 1 0 1.468530 -4.392215 -1.463608 58 6 0 0.864944 -3.655373 1.907873 59 1 0 0.289913 -2.893842 2.445995 60 1 0 0.448493 -4.638021 2.158580 61 1 0 1.900851 -3.622081 2.264303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1840770 0.0516157 0.0424636 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3612.2234395949 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.24D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008674 -0.000376 -0.004608 Ang= -1.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76825369 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.001264882 0.000806659 -0.000105239 2 6 -0.000233748 -0.000306505 -0.000237417 3 6 -0.001907251 0.000017211 0.000963911 4 6 -0.000764078 -0.002165418 -0.001370998 5 7 -0.000668189 0.000198585 0.001426203 6 6 0.002258246 0.002814046 -0.000007508 7 7 0.000831285 -0.000864254 -0.000305960 8 7 0.001101425 -0.002222334 0.000863282 9 16 0.002271112 -0.000376714 0.001250232 10 8 -0.001985076 0.000432520 -0.000659733 11 8 -0.000249241 0.002064425 -0.000025915 12 6 -0.000663872 -0.001134988 0.000046261 13 1 0.000649927 0.000066688 -0.000919451 14 1 -0.000427019 -0.000051813 0.000115224 15 1 0.000676522 -0.000018830 0.000023711 16 6 -0.000026794 -0.000048343 0.000295190 17 1 0.000124929 -0.000058179 -0.000042921 18 1 -0.000604448 0.000413625 -0.000221517 19 1 -0.000438242 -0.000129447 -0.000492608 20 6 -0.000429589 -0.000255510 -0.000073249 21 6 -0.000333850 0.000137686 0.001421085 22 6 -0.000997590 0.000708952 -0.000646392 23 6 0.000466824 -0.000361532 -0.000523827 24 6 0.000024931 -0.000230939 0.000303248 25 6 0.000439268 0.000335834 -0.000334687 26 1 -0.000018344 -0.000589042 0.000204882 27 1 0.000134629 0.000169493 -0.000427362 28 9 0.000128540 -0.000121475 0.000480702 29 1 -0.000258482 -0.000081729 -0.000122556 30 1 -0.000259447 0.000590989 0.000046463 31 6 0.002427655 -0.000973105 0.000526457 32 6 -0.000283190 0.000537077 -0.000238945 33 6 0.000615675 0.003658248 0.000291017 34 1 -0.000063730 -0.001175063 0.000194515 35 8 -0.005324458 0.001757529 0.000212594 36 1 0.001415030 -0.000073496 -0.001014556 37 6 0.000056047 -0.002154453 0.001983180 38 6 -0.000638340 -0.000993056 -0.002141898 39 8 0.002885334 -0.001779275 0.001066101 40 1 0.000582577 -0.000112022 0.000375784 41 6 -0.000066326 0.000682031 0.000216423 42 6 0.000104192 -0.000911057 0.000849683 43 8 -0.000170511 0.000479906 -0.000098792 44 1 0.000081104 0.000072069 -0.000017251 45 8 0.000312797 0.000249128 -0.000551028 46 1 0.000079109 -0.000087584 0.000029839 47 1 -0.000186306 0.000459292 0.000065825 48 1 -0.000069737 -0.000449619 -0.000175559 49 1 -0.000492001 -0.000162921 -0.000248549 50 1 0.000906120 -0.000189265 -0.000134009 51 1 -0.002078493 0.001002897 -0.001810980 52 1 -0.000091717 0.001142299 -0.001136312 53 1 0.002220679 -0.001488465 0.001083336 54 6 0.000252744 0.000326284 0.000202509 55 1 -0.000106075 -0.000038829 0.000064766 56 1 0.000081966 0.000026343 0.000256607 57 1 0.000001349 -0.000112690 -0.000101272 58 6 0.000238257 0.000530034 -0.000514063 59 1 -0.000371101 0.000271494 -0.000227279 60 1 0.000159102 0.000092909 0.000043865 61 1 -0.000055245 -0.000326300 0.000024937 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324458 RMS 0.000980742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007414662 RMS 0.001172692 Search for a local minimum. Step number 14 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.60D-03 DEPred=-1.63D-03 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 2.1498D+00 1.1156D+00 Trust test= 9.83D-01 RLast= 3.72D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00230 0.00236 0.00237 0.00347 Eigenvalues --- 0.00492 0.00518 0.00560 0.00573 0.00767 Eigenvalues --- 0.00952 0.01034 0.01159 0.01360 0.01518 Eigenvalues --- 0.01564 0.01659 0.01901 0.02161 0.02431 Eigenvalues --- 0.02606 0.02619 0.02685 0.02727 0.02741 Eigenvalues --- 0.02776 0.02782 0.02798 0.02817 0.02831 Eigenvalues --- 0.02868 0.02873 0.02885 0.02896 0.02939 Eigenvalues --- 0.03070 0.03492 0.03798 0.03860 0.04054 Eigenvalues --- 0.04066 0.04257 0.04685 0.04799 0.04849 Eigenvalues --- 0.05019 0.05262 0.05395 0.05440 0.05543 Eigenvalues --- 0.05548 0.05694 0.05785 0.06105 0.06354 Eigenvalues --- 0.07561 0.07605 0.07932 0.07993 0.08302 Eigenvalues --- 0.09088 0.09335 0.09541 0.12153 0.12492 Eigenvalues --- 0.12761 0.15527 0.15822 0.15946 0.15960 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16008 0.16010 0.16027 0.16054 Eigenvalues --- 0.16077 0.16161 0.16668 0.16990 0.18007 Eigenvalues --- 0.18435 0.18966 0.19724 0.20581 0.21883 Eigenvalues --- 0.21975 0.21996 0.22249 0.22969 0.23673 Eigenvalues --- 0.23934 0.24469 0.24646 0.24721 0.24877 Eigenvalues --- 0.24927 0.24956 0.24996 0.24999 0.25001 Eigenvalues --- 0.25696 0.26691 0.26960 0.27420 0.28028 Eigenvalues --- 0.28481 0.28607 0.28693 0.28978 0.30140 Eigenvalues --- 0.30671 0.30773 0.31091 0.31661 0.31867 Eigenvalues --- 0.32006 0.32030 0.32046 0.32051 0.32057 Eigenvalues --- 0.32075 0.32094 0.32105 0.32123 0.32143 Eigenvalues --- 0.32161 0.32178 0.32251 0.32316 0.32346 Eigenvalues --- 0.32412 0.33034 0.33192 0.33200 0.33386 Eigenvalues --- 0.33690 0.33974 0.34279 0.38506 0.42426 Eigenvalues --- 0.43754 0.44701 0.45272 0.46351 0.47657 Eigenvalues --- 0.49868 0.50202 0.50619 0.51791 0.53039 Eigenvalues --- 0.53449 0.54462 0.55044 0.56294 0.56346 Eigenvalues --- 0.56600 0.56769 0.57324 0.59560 0.60028 Eigenvalues --- 0.61168 0.67332 0.70888 0.73498 0.75819 Eigenvalues --- 0.78845 1.01555 RFO step: Lambda=-2.13522911D-03 EMin= 1.27347537D-03 Quartic linear search produced a step of -0.03437. Iteration 1 RMS(Cart)= 0.07337591 RMS(Int)= 0.00103191 Iteration 2 RMS(Cart)= 0.00195956 RMS(Int)= 0.00003240 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00003239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88351 -0.00048 -0.00001 -0.00515 -0.00516 2.87835 R2 2.05684 0.00243 -0.00012 0.00377 0.00364 2.06049 R3 2.90317 -0.00047 0.00006 -0.00192 -0.00186 2.90131 R4 2.91683 0.00069 -0.00011 0.00243 0.00232 2.91915 R5 2.67898 -0.00237 0.00007 -0.00174 -0.00169 2.67729 R6 2.53707 -0.00138 -0.00001 -0.00194 -0.00195 2.53512 R7 2.68332 0.00001 0.00004 0.00027 0.00030 2.68362 R8 2.79415 0.00018 -0.00004 0.00359 0.00354 2.79769 R9 2.53295 -0.00085 -0.00002 -0.00048 -0.00050 2.53245 R10 2.81457 -0.00040 -0.00001 -0.00065 -0.00066 2.81391 R11 2.51932 -0.00077 0.00002 -0.00132 -0.00129 2.51803 R12 2.51958 0.00060 -0.00004 0.00018 0.00016 2.51974 R13 2.64769 -0.00060 0.00001 -0.00066 -0.00065 2.64704 R14 3.26537 0.00024 0.00007 0.00049 0.00056 3.26592 R15 2.77569 0.00097 -0.00007 0.00250 0.00243 2.77812 R16 2.76531 0.00208 -0.00014 0.00232 0.00218 2.76749 R17 2.76177 0.00126 -0.00006 0.00154 0.00147 2.76324 R18 3.39895 0.00036 -0.00002 0.00169 0.00167 3.40062 R19 2.06759 -0.00097 0.00008 -0.00310 -0.00303 2.06456 R20 2.06162 0.00027 -0.00001 0.00080 0.00079 2.06241 R21 2.05693 0.00065 -0.00003 0.00140 0.00137 2.05830 R22 2.06863 0.00001 0.00002 -0.00008 -0.00006 2.06857 R23 2.06296 -0.00027 0.00005 -0.00104 -0.00100 2.06196 R24 2.05597 0.00020 0.00001 0.00037 0.00038 2.05634 R25 2.65544 0.00102 -0.00008 0.00266 0.00258 2.65802 R26 2.65245 0.00033 -0.00004 0.00126 0.00122 2.65367 R27 2.63268 -0.00099 0.00002 -0.00188 -0.00186 2.63082 R28 2.04995 0.00059 -0.00002 0.00163 0.00161 2.05156 R29 2.62614 0.00103 -0.00004 0.00180 0.00176 2.62790 R30 2.05078 -0.00011 0.00001 -0.00037 -0.00036 2.05042 R31 2.62637 0.00022 -0.00002 0.00035 0.00033 2.62670 R32 2.54802 0.00048 -0.00002 0.00072 0.00070 2.54872 R33 2.63297 -0.00007 -0.00001 0.00001 0.00000 2.63297 R34 2.05052 -0.00008 0.00001 -0.00026 -0.00026 2.05026 R35 2.04701 0.00024 -0.00001 0.00013 0.00011 2.04712 R36 2.53109 -0.00095 0.00001 -0.00041 -0.00040 2.53069 R37 2.05738 0.00008 -0.00003 0.00018 0.00015 2.05753 R38 2.85760 -0.00009 -0.00005 -0.00029 -0.00034 2.85726 R39 2.05734 0.00120 0.00000 0.00012 0.00012 2.05746 R40 2.09783 -0.00043 0.00002 -0.00160 -0.00158 2.09626 R41 2.67469 -0.00103 0.00000 -0.00224 -0.00224 2.67245 R42 2.90677 0.00592 0.00007 0.01119 0.01126 2.91803 R43 1.84268 0.00091 0.00000 0.00056 0.00056 1.84324 R44 2.88738 0.00308 0.00006 0.00495 0.00501 2.89239 R45 2.07583 -0.00009 0.00002 -0.00064 -0.00061 2.07521 R46 2.07416 -0.00022 0.00002 -0.00053 -0.00051 2.07364 R47 2.70135 0.00147 0.00004 0.00139 0.00143 2.70278 R48 2.90508 -0.00082 -0.00002 -0.00193 -0.00196 2.90312 R49 2.08326 -0.00004 0.00002 -0.00032 -0.00030 2.08296 R50 1.84501 0.00051 0.00000 0.00039 0.00038 1.84539 R51 2.85794 0.00031 0.00000 0.00007 0.00007 2.85801 R52 2.07587 0.00004 0.00001 0.00012 0.00013 2.07600 R53 2.07064 -0.00023 0.00002 -0.00075 -0.00073 2.06991 R54 2.54506 -0.00050 -0.00001 -0.00046 -0.00047 2.54459 R55 2.30252 0.00030 0.00000 0.00016 0.00016 2.30268 R56 1.84582 0.00008 0.00000 0.00012 0.00012 1.84594 R57 2.06502 0.00006 0.00001 0.00059 0.00060 2.06562 R58 2.07205 -0.00023 0.00003 -0.00112 -0.00108 2.07097 R59 2.07056 0.00007 0.00001 0.00052 0.00052 2.07108 R60 2.07023 -0.00035 0.00004 -0.00062 -0.00058 2.06966 R61 2.07172 -0.00001 0.00001 -0.00004 -0.00003 2.07168 R62 2.07117 -0.00017 0.00002 -0.00084 -0.00082 2.07035 A1 1.90825 -0.00097 0.00017 -0.01128 -0.01110 1.89715 A2 1.96656 0.00020 0.00001 -0.00511 -0.00509 1.96146 A3 1.89326 0.00074 -0.00003 0.00299 0.00296 1.89622 A4 1.88092 0.00056 -0.00005 0.00613 0.00604 1.88696 A5 1.86995 0.00032 -0.00018 0.00884 0.00865 1.87860 A6 1.94230 -0.00087 0.00006 -0.00115 -0.00110 1.94120 A7 2.15741 -0.00297 0.00004 0.00155 0.00156 2.15897 A8 1.99535 0.00285 -0.00013 -0.00230 -0.00247 1.99288 A9 2.12526 0.00015 0.00001 0.00216 0.00215 2.12741 A10 2.01259 0.00084 -0.00005 -0.00089 -0.00096 2.01162 A11 2.17655 -0.00527 0.00022 -0.00918 -0.00898 2.16756 A12 2.08794 0.00450 -0.00021 0.01128 0.01107 2.09901 A13 2.12820 -0.00018 0.00001 0.00061 0.00056 2.12876 A14 2.15979 0.00233 0.00001 0.00995 0.00986 2.16965 A15 1.99518 -0.00215 -0.00002 -0.01063 -0.01073 1.98445 A16 2.05005 -0.00112 0.00002 -0.00149 -0.00140 2.04866 A17 2.19714 0.00123 -0.00003 0.00235 0.00219 2.19933 A18 2.05095 -0.00168 0.00017 -0.00430 -0.00434 2.04661 A19 2.03509 0.00044 -0.00014 0.00184 0.00148 2.03657 A20 2.05250 -0.00092 0.00002 -0.00244 -0.00236 2.05014 A21 2.09175 0.00011 0.00019 0.00011 0.00028 2.09203 A22 2.07573 0.00061 -0.00011 0.00009 -0.00003 2.07569 A23 2.06294 -0.00071 -0.00005 -0.00315 -0.00321 2.05973 A24 1.83156 -0.00005 -0.00004 -0.00413 -0.00417 1.82739 A25 1.92209 0.00095 0.00009 0.00203 0.00213 1.92422 A26 1.80822 -0.00237 0.00019 -0.00525 -0.00506 1.80316 A27 2.10137 -0.00097 -0.00001 -0.00447 -0.00449 2.09688 A28 1.88413 0.00086 -0.00009 0.00155 0.00144 1.88557 A29 1.89417 0.00126 -0.00011 0.00951 0.00940 1.90357 A30 1.85758 -0.00062 0.00001 -0.00346 -0.00346 1.85412 A31 1.89263 0.00020 0.00000 0.00085 0.00085 1.89348 A32 1.88720 -0.00014 0.00005 -0.00173 -0.00169 1.88551 A33 1.92612 0.00022 -0.00002 0.00131 0.00129 1.92741 A34 1.94937 0.00008 -0.00001 -0.00070 -0.00072 1.94865 A35 1.94741 0.00021 -0.00002 0.00338 0.00336 1.95077 A36 1.94709 -0.00041 0.00006 -0.00264 -0.00258 1.94451 A37 1.88960 0.00092 -0.00016 0.00638 0.00621 1.89581 A38 1.88632 0.00081 -0.00009 0.00428 0.00419 1.89051 A39 1.89793 -0.00036 0.00011 -0.00324 -0.00313 1.89480 A40 1.91441 -0.00022 0.00000 -0.00041 -0.00041 1.91400 A41 1.92857 -0.00074 0.00008 -0.00434 -0.00427 1.92429 A42 2.06814 -0.00119 0.00000 -0.00532 -0.00532 2.06282 A43 2.14207 0.00085 -0.00002 0.00511 0.00510 2.14717 A44 2.07198 0.00034 0.00001 0.00012 0.00012 2.07210 A45 2.11130 -0.00022 -0.00001 0.00004 0.00002 2.11132 A46 2.07437 0.00031 0.00001 0.00094 0.00095 2.07532 A47 2.09751 -0.00009 0.00000 -0.00096 -0.00096 2.09655 A48 2.07077 0.00003 0.00001 -0.00003 -0.00002 2.07075 A49 2.12431 -0.00023 0.00001 -0.00124 -0.00124 2.12308 A50 2.08810 0.00020 -0.00002 0.00128 0.00126 2.08936 A51 2.12938 0.00012 0.00000 0.00014 0.00013 2.12952 A52 2.07788 -0.00008 0.00000 -0.00023 -0.00022 2.07765 A53 2.07592 -0.00004 0.00000 0.00008 0.00008 2.07600 A54 2.07254 -0.00001 -0.00002 0.00048 0.00046 2.07300 A55 2.08560 0.00031 -0.00001 0.00154 0.00153 2.08713 A56 2.12503 -0.00029 0.00003 -0.00203 -0.00200 2.12304 A57 2.11009 -0.00026 0.00001 -0.00069 -0.00069 2.10940 A58 2.08909 0.00049 -0.00004 0.00329 0.00324 2.09233 A59 2.08399 -0.00024 0.00003 -0.00262 -0.00259 2.08140 A60 2.24740 -0.00519 0.00040 -0.01322 -0.01295 2.23445 A61 2.01599 0.00247 -0.00013 0.00559 0.00534 2.02132 A62 2.01851 0.00276 -0.00030 0.00906 0.00864 2.02715 A63 2.15502 0.00081 -0.00015 0.00397 0.00378 2.15880 A64 2.12806 -0.00191 0.00028 -0.00994 -0.00970 2.11837 A65 2.00008 0.00110 -0.00014 0.00608 0.00590 2.00598 A66 1.86748 0.00055 -0.00006 -0.00237 -0.00242 1.86506 A67 1.92831 -0.00250 -0.00002 -0.00807 -0.00808 1.92023 A68 1.93300 -0.00146 -0.00033 0.00169 0.00136 1.93436 A69 1.89677 -0.00030 -0.00016 0.00769 0.00752 1.90429 A70 1.86836 -0.00089 -0.00005 0.00060 0.00054 1.86890 A71 1.96591 0.00450 0.00058 0.00077 0.00134 1.96725 A72 1.88505 -0.00051 0.00036 -0.01374 -0.01338 1.87167 A73 1.97168 0.00741 0.00046 0.01136 0.01180 1.98348 A74 1.90831 -0.00171 0.00030 -0.00196 -0.00175 1.90657 A75 1.89946 -0.00232 -0.00054 -0.00045 -0.00094 1.89852 A76 1.88384 -0.00115 0.00010 0.00656 0.00662 1.89046 A77 1.92185 -0.00355 -0.00027 -0.01371 -0.01396 1.90789 A78 1.87631 0.00108 -0.00007 -0.00237 -0.00242 1.87389 A79 1.86062 0.00377 0.00022 0.01222 0.01244 1.87306 A80 1.96668 -0.00146 -0.00016 -0.00353 -0.00368 1.96301 A81 1.90591 -0.00040 0.00002 -0.00094 -0.00094 1.90497 A82 1.92613 -0.00272 -0.00028 -0.00505 -0.00532 1.92081 A83 1.91020 0.00021 0.00030 0.00023 0.00050 1.91070 A84 1.89370 0.00065 -0.00008 -0.00270 -0.00279 1.89092 A85 1.85165 0.00060 0.00009 0.00060 0.00069 1.85233 A86 1.95375 0.00023 0.00007 -0.00229 -0.00222 1.95153 A87 1.91136 0.00006 0.00006 0.00031 0.00037 1.91173 A88 1.95108 -0.00041 -0.00006 -0.00124 -0.00130 1.94978 A89 1.87745 -0.00006 0.00004 -0.00036 -0.00032 1.87713 A90 1.90104 0.00010 -0.00009 0.00266 0.00257 1.90360 A91 1.86565 0.00009 -0.00001 0.00111 0.00109 1.86674 A92 1.96281 0.00007 -0.00004 0.00125 0.00116 1.96397 A93 2.18615 0.00021 0.00006 -0.00110 -0.00110 2.18506 A94 2.13409 -0.00028 -0.00001 0.00013 0.00007 2.13416 A95 1.86355 -0.00011 -0.00001 -0.00100 -0.00101 1.86254 A96 1.94183 0.00010 -0.00001 0.00013 0.00012 1.94195 A97 1.91524 -0.00025 0.00005 -0.00073 -0.00068 1.91455 A98 1.94412 0.00011 -0.00001 0.00031 0.00031 1.94443 A99 1.89405 0.00010 -0.00003 0.00092 0.00089 1.89495 A100 1.87924 -0.00006 0.00001 0.00005 0.00006 1.87930 A101 1.88770 0.00001 -0.00001 -0.00067 -0.00068 1.88701 A102 1.93949 0.00056 -0.00009 0.00391 0.00382 1.94330 A103 1.92285 0.00019 0.00000 0.00148 0.00147 1.92432 A104 1.93311 -0.00055 0.00003 -0.00441 -0.00437 1.92873 A105 1.88740 -0.00026 0.00001 -0.00063 -0.00063 1.88677 A106 1.89152 -0.00006 0.00002 -0.00096 -0.00094 1.89057 A107 1.88798 0.00011 0.00004 0.00059 0.00063 1.88861 D1 0.57939 -0.00062 0.00141 -0.03380 -0.03241 0.54698 D2 -2.66984 -0.00029 0.00063 -0.01911 -0.01852 -2.68836 D3 2.67044 -0.00044 0.00148 -0.03706 -0.03555 2.63489 D4 -0.57878 -0.00011 0.00070 -0.02237 -0.02166 -0.60045 D5 -1.45430 -0.00089 0.00154 -0.03983 -0.03827 -1.49257 D6 1.57966 -0.00056 0.00077 -0.02515 -0.02438 1.55528 D7 1.11222 0.00036 0.00013 -0.01088 -0.01074 1.10148 D8 -3.07462 0.00039 0.00011 -0.01012 -0.01000 -3.08461 D9 -0.98475 0.00030 0.00013 -0.01124 -0.01110 -0.99585 D10 -3.06419 -0.00034 0.00032 -0.02399 -0.02368 -3.08787 D11 -0.96784 -0.00032 0.00031 -0.02323 -0.02293 -0.99078 D12 1.12203 -0.00041 0.00032 -0.02435 -0.02404 1.09799 D13 -1.01879 -0.00010 0.00011 -0.01024 -0.01012 -1.02892 D14 1.07755 -0.00008 0.00010 -0.00948 -0.00938 1.06817 D15 -3.11576 -0.00016 0.00011 -0.01060 -0.01049 -3.12625 D16 1.06854 -0.00040 0.00041 -0.01500 -0.01459 1.05395 D17 -3.12312 -0.00024 0.00036 -0.01230 -0.01193 -3.13505 D18 -1.03497 -0.00033 0.00043 -0.01343 -0.01300 -1.04796 D19 -0.98967 0.00017 0.00032 -0.00807 -0.00776 -0.99743 D20 1.10185 0.00033 0.00027 -0.00537 -0.00510 1.09675 D21 -3.09318 0.00025 0.00034 -0.00650 -0.00617 -3.09935 D22 -3.04173 -0.00022 0.00045 -0.02014 -0.01970 -3.06143 D23 -0.95020 -0.00006 0.00040 -0.01744 -0.01704 -0.96724 D24 1.13795 -0.00014 0.00046 -0.01857 -0.01811 1.11984 D25 3.02806 0.00066 -0.00034 0.01737 0.01703 3.04509 D26 0.00598 -0.00035 -0.00002 0.00477 0.00483 0.01082 D27 0.00186 0.00017 0.00050 0.00189 0.00239 0.00424 D28 -3.02021 -0.00084 0.00082 -0.01071 -0.00982 -3.03003 D29 -3.04106 0.00007 0.00016 -0.00543 -0.00522 -3.04628 D30 -0.00489 0.00017 -0.00059 0.00892 0.00835 0.00346 D31 0.02067 -0.00031 -0.00003 -0.01346 -0.01351 0.00715 D32 -3.11780 0.00026 -0.00039 0.01248 0.01216 -3.10564 D33 3.04925 -0.00006 -0.00030 -0.00300 -0.00327 3.04598 D34 -0.08922 0.00051 -0.00066 0.02294 0.02241 -0.06681 D35 -0.95141 0.00113 -0.00003 0.02322 0.02317 -0.92824 D36 2.24774 0.00027 0.00047 -0.00887 -0.00840 2.23934 D37 2.31450 0.00035 0.00029 0.01096 0.01125 2.32575 D38 -0.76953 -0.00051 0.00079 -0.02112 -0.02032 -0.78986 D39 -0.03863 0.00013 -0.00031 0.01349 0.01317 -0.02546 D40 3.10011 -0.00038 0.00001 -0.01015 -0.00995 3.09016 D41 2.43701 0.00029 -0.00038 0.01126 0.01090 2.44791 D42 -0.75315 0.00024 -0.00053 0.00910 0.00859 -0.74456 D43 -0.70167 0.00082 -0.00072 0.03540 0.03467 -0.66700 D44 2.39135 0.00077 -0.00086 0.03324 0.03236 2.42371 D45 0.03689 0.00031 0.00024 -0.00154 -0.00127 0.03563 D46 -3.10821 -0.00133 0.00092 -0.03991 -0.03895 3.13602 D47 -0.01516 -0.00046 0.00022 -0.00968 -0.00950 -0.02466 D48 3.12991 0.00117 -0.00046 0.02840 0.02801 -3.12527 D49 0.41027 0.00108 -0.00021 0.01842 0.01820 0.42847 D50 -3.08058 0.00095 -0.00012 0.00839 0.00825 -3.07233 D51 -2.73450 -0.00041 0.00041 -0.01635 -0.01591 -2.75042 D52 0.05783 -0.00053 0.00050 -0.02637 -0.02587 0.03197 D53 2.98947 0.00043 -0.00039 0.02275 0.02236 3.01183 D54 0.70369 0.00105 -0.00041 0.02997 0.02956 0.73325 D55 -1.31925 0.00042 -0.00043 0.02083 0.02041 -1.29884 D56 0.19461 0.00030 -0.00046 0.03207 0.03160 0.22621 D57 -2.09117 0.00092 -0.00049 0.03929 0.03880 -2.05237 D58 2.16907 0.00029 -0.00050 0.03015 0.02966 2.19873 D59 -1.16749 0.00005 -0.00024 0.00989 0.00964 -1.15784 D60 0.92029 -0.00005 -0.00018 0.00839 0.00820 0.92849 D61 3.00968 0.00004 -0.00022 0.00923 0.00901 3.01869 D62 1.63062 0.00008 -0.00011 0.00067 0.00056 1.63118 D63 -2.56479 -0.00002 -0.00005 -0.00083 -0.00088 -2.56567 D64 -0.47540 0.00007 -0.00009 0.00001 -0.00007 -0.47547 D65 -3.07229 0.00015 0.00034 -0.01853 -0.01818 -3.09048 D66 -1.00007 0.00017 0.00032 -0.01843 -0.01811 -1.01818 D67 1.11418 0.00046 0.00033 -0.01488 -0.01456 1.09962 D68 -1.13618 -0.00062 0.00035 -0.02486 -0.02452 -1.16069 D69 0.93604 -0.00060 0.00032 -0.02476 -0.02444 0.91160 D70 3.05029 -0.00030 0.00033 -0.02121 -0.02089 3.02940 D71 1.16828 -0.00031 0.00019 -0.02244 -0.02223 1.14605 D72 -3.04268 -0.00028 0.00017 -0.02234 -0.02216 -3.06484 D73 -0.92843 0.00001 0.00018 -0.01879 -0.01861 -0.94704 D74 3.11851 -0.00001 -0.00001 -0.00106 -0.00106 3.11745 D75 -0.01972 -0.00004 0.00013 -0.00526 -0.00513 -0.02484 D76 0.02350 0.00002 0.00014 0.00086 0.00100 0.02450 D77 -3.11472 -0.00001 0.00028 -0.00334 -0.00307 -3.11779 D78 -3.09789 -0.00006 0.00008 -0.00262 -0.00254 -3.10043 D79 0.03795 -0.00012 0.00022 -0.00826 -0.00803 0.02992 D80 -0.00497 -0.00015 -0.00007 -0.00493 -0.00500 -0.00998 D81 3.13087 -0.00022 0.00007 -0.01056 -0.01050 3.12037 D82 -0.02324 0.00011 -0.00012 0.00333 0.00321 -0.02003 D83 3.11895 0.00011 -0.00005 0.00247 0.00243 3.12138 D84 3.11494 0.00013 -0.00026 0.00759 0.00733 3.12227 D85 -0.02605 0.00013 -0.00019 0.00674 0.00655 -0.01951 D86 0.00447 -0.00010 0.00004 -0.00363 -0.00359 0.00088 D87 -3.13639 0.00004 0.00002 0.00101 0.00102 -3.13537 D88 -3.13771 -0.00010 -0.00003 -0.00279 -0.00282 -3.14053 D89 0.00461 0.00004 -0.00005 0.00185 0.00179 0.00641 D90 0.01354 -0.00002 0.00003 -0.00032 -0.00029 0.01324 D91 -3.12270 -0.00005 0.00001 -0.00024 -0.00023 -3.12294 D92 -3.12879 -0.00016 0.00004 -0.00495 -0.00491 -3.13370 D93 0.01816 -0.00018 0.00003 -0.00488 -0.00485 0.01331 D94 -0.01313 0.00015 -0.00001 0.00468 0.00467 -0.00846 D95 3.13420 0.00022 -0.00015 0.01028 0.01012 -3.13887 D96 3.12299 0.00018 0.00000 0.00462 0.00462 3.12761 D97 -0.01287 0.00025 -0.00014 0.01021 0.01007 -0.00281 D98 3.10696 0.00033 -0.00021 0.01105 0.01086 3.11782 D99 -0.04222 0.00060 -0.00069 0.02956 0.02881 -0.01341 D100 -0.09226 0.00118 -0.00070 0.04307 0.04243 -0.04984 D101 3.04174 0.00145 -0.00118 0.06159 0.06038 3.10212 D102 -1.99965 -0.00046 0.00110 -0.05994 -0.05882 -2.05847 D103 0.06232 -0.00187 0.00087 -0.05651 -0.05562 0.00671 D104 2.25303 0.00106 0.00137 -0.06019 -0.05879 2.19423 D105 1.14902 -0.00070 0.00154 -0.07716 -0.07566 1.07337 D106 -3.07219 -0.00211 0.00130 -0.07373 -0.07246 3.13854 D107 -0.88148 0.00082 0.00180 -0.07741 -0.07563 -0.95712 D108 2.49537 0.00100 -0.00141 0.08182 0.08042 2.57580 D109 -1.74385 0.00006 -0.00158 0.07890 0.07730 -1.66655 D110 0.32339 0.00150 -0.00139 0.08517 0.08379 0.40718 D111 -3.13478 -0.00139 -0.00175 -0.03475 -0.03649 3.11191 D112 -1.03667 0.00081 -0.00110 -0.02038 -0.02148 -1.05815 D113 1.00816 -0.00019 -0.00132 -0.02458 -0.02589 0.98227 D114 1.11844 -0.00076 -0.00148 -0.03317 -0.03464 1.08380 D115 -3.06664 0.00144 -0.00083 -0.01880 -0.01962 -3.08626 D116 -1.02180 0.00044 -0.00105 -0.02299 -0.02404 -1.04584 D117 -0.96538 -0.00245 -0.00159 -0.04349 -0.04507 -1.01045 D118 1.13273 -0.00025 -0.00094 -0.02912 -0.03006 1.10268 D119 -3.10562 -0.00124 -0.00116 -0.03331 -0.03447 -3.14009 D120 1.18723 0.00247 0.00400 -0.00136 0.00268 1.18991 D121 -2.98051 0.00074 0.00370 -0.00156 0.00218 -2.97833 D122 -0.87483 0.00033 0.00351 -0.00792 -0.00437 -0.87920 D123 -0.92483 0.00072 0.00325 -0.01061 -0.00738 -0.93221 D124 1.19062 -0.00101 0.00295 -0.01080 -0.00788 1.18273 D125 -2.98689 -0.00141 0.00276 -0.01716 -0.01443 -3.00132 D126 -2.96826 0.00205 0.00342 -0.00400 -0.00059 -2.96884 D127 -0.85280 0.00033 0.00312 -0.00420 -0.00109 -0.85390 D128 1.25287 -0.00008 0.00293 -0.01056 -0.00764 1.24524 D129 -3.07317 -0.00113 -0.00040 -0.00574 -0.00616 -3.07933 D130 1.06891 -0.00012 -0.00018 -0.00618 -0.00635 1.06256 D131 -1.01393 0.00062 -0.00010 0.00009 0.00001 -1.01393 D132 -3.10595 -0.00112 -0.00100 0.00160 0.00061 -3.10535 D133 -1.02533 -0.00101 -0.00087 -0.00009 -0.00095 -1.02628 D134 1.03894 -0.00111 -0.00089 0.00072 -0.00016 1.03878 D135 -1.02825 0.00084 -0.00102 0.01133 0.01030 -1.01794 D136 1.05238 0.00095 -0.00089 0.00964 0.00875 1.06113 D137 3.11665 0.00085 -0.00091 0.01045 0.00954 3.12618 D138 1.06457 -0.00013 -0.00087 0.00690 0.00604 1.07061 D139 -3.13798 -0.00002 -0.00074 0.00522 0.00448 -3.13350 D140 -1.07372 -0.00012 -0.00076 0.00603 0.00527 -1.06845 D141 -2.83768 0.00029 0.00004 0.00996 0.00999 -2.82769 D142 0.32140 -0.00014 -0.00054 -0.00742 -0.00796 0.31344 D143 1.34500 0.00012 -0.00010 0.01119 0.01109 1.35608 D144 -1.77910 -0.00031 -0.00067 -0.00619 -0.00687 -1.78597 D145 -0.67115 -0.00001 -0.00006 0.00871 0.00865 -0.66250 D146 2.48794 -0.00044 -0.00063 -0.00867 -0.00930 2.47863 D147 -3.10518 -0.00024 -0.00026 -0.01003 -0.01029 -3.11547 D148 0.01952 0.00019 0.00030 0.00674 0.00704 0.02656 Item Value Threshold Converged? Maximum Force 0.007415 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.274203 0.001800 NO RMS Displacement 0.073964 0.001200 NO Predicted change in Energy=-1.162637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.746747 -3.403973 0.433791 2 6 0 1.376034 -2.051728 0.124871 3 6 0 0.679567 -0.821353 0.216079 4 6 0 1.470336 0.339519 0.006846 5 7 0 2.780406 0.266008 -0.265602 6 6 0 3.330917 -0.946783 -0.305376 7 7 0 2.690873 -2.104209 -0.136176 8 7 0 4.698926 -1.021194 -0.597125 9 16 0 5.723536 0.331491 -0.269595 10 8 0 7.079913 -0.160140 -0.521136 11 8 0 5.384603 0.921444 1.024717 12 6 0 5.302087 1.496247 -1.574979 13 1 0 5.964870 2.354815 -1.443913 14 1 0 5.484977 1.017320 -2.538460 15 1 0 4.255879 1.774096 -1.454072 16 6 0 5.325205 -2.343818 -0.737425 17 1 0 5.329819 -2.886655 0.213125 18 1 0 4.755823 -2.923458 -1.465721 19 1 0 6.347154 -2.203314 -1.083828 20 6 0 0.955547 1.733691 0.099387 21 6 0 1.774463 2.705792 0.701728 22 6 0 1.362770 4.032555 0.793106 23 6 0 0.130911 4.386953 0.253884 24 6 0 -0.695413 3.458710 -0.368715 25 6 0 -0.279345 2.130806 -0.438477 26 1 0 -0.916093 1.401333 -0.924211 27 1 0 -1.641007 3.781827 -0.791287 28 9 0 -0.272593 5.671560 0.331522 29 1 0 1.977526 4.787647 1.271870 30 1 0 2.739559 2.406229 1.098545 31 6 0 -0.735257 -0.695146 0.633387 32 6 0 -1.802692 -1.330592 0.133178 33 6 0 -3.209198 -1.147868 0.657088 34 1 0 -3.542084 -2.135690 1.036456 35 8 0 -3.212011 -0.217890 1.722497 36 1 0 -4.063334 0.257044 1.689382 37 6 0 -4.172608 -0.751673 -0.482773 38 6 0 -5.625722 -0.589964 -0.029998 39 8 0 -5.682264 0.561445 0.816567 40 1 0 -6.601804 0.614809 1.140953 41 6 0 -6.593760 -0.423399 -1.211216 42 6 0 -8.017541 -0.214505 -0.745874 43 8 0 -8.918099 -0.450134 -1.718831 44 1 0 -9.798523 -0.268137 -1.336831 45 8 0 -8.346554 0.127747 0.376365 46 1 0 -6.305408 0.457394 -1.801062 47 1 0 -6.560844 -1.285002 -1.886747 48 1 0 -5.927419 -1.482226 0.542549 49 1 0 -3.840740 0.197884 -0.923398 50 1 0 -4.120541 -1.514076 -1.270270 51 1 0 -1.707840 -2.035820 -0.690870 52 1 0 -0.932427 0.019594 1.430728 53 1 0 -0.312588 -3.362983 0.178807 54 6 0 1.387459 -4.544335 -0.370095 55 1 0 2.442685 -4.666772 -0.112539 56 1 0 0.865170 -5.484249 -0.158449 57 1 0 1.327685 -4.356497 -1.448192 58 6 0 0.852770 -3.662537 1.953051 59 1 0 0.326117 -2.892077 2.526223 60 1 0 0.412515 -4.634608 2.204242 61 1 0 1.901827 -3.669953 2.268849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1812876 0.0515645 0.0424318 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3609.0835500623 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.25D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000702 -0.000411 0.004353 Ang= -0.51 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76939904 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000318616 0.000428672 -0.000338962 2 6 -0.000876045 -0.000336288 0.000040381 3 6 -0.001093039 -0.000470927 0.000781024 4 6 0.000885258 0.001004294 -0.000487766 5 7 -0.000391281 0.000455054 -0.000295371 6 6 -0.000507263 -0.001225448 0.000194546 7 7 0.000271097 0.000711906 0.000949935 8 7 0.000571447 -0.001033423 -0.000654164 9 16 -0.000069675 -0.000049239 -0.000289526 10 8 -0.000940968 0.000131607 0.000311400 11 8 0.000331044 0.000427668 0.000505135 12 6 0.000170386 -0.000536243 0.000017782 13 1 0.000117883 0.000252743 0.000165364 14 1 -0.000129126 0.000335775 -0.000076429 15 1 -0.000173012 -0.000041522 0.000067573 16 6 0.000045738 0.000807652 0.000026028 17 1 -0.000035519 0.000072582 -0.000085493 18 1 0.000107612 -0.000207576 0.000099287 19 1 0.000042878 -0.000018744 0.000015032 20 6 0.000358657 -0.001057217 -0.000188270 21 6 -0.000175070 0.000263616 0.000617350 22 6 -0.000189727 0.000144351 -0.000408609 23 6 0.000153165 -0.000434817 -0.000136061 24 6 0.000035484 0.000016824 0.000495009 25 6 -0.000002409 0.000962621 -0.000442702 26 1 0.000000915 -0.000202634 -0.000321138 27 1 0.000118924 0.000094797 -0.000152303 28 9 0.000020757 0.000019900 0.000058154 29 1 -0.000076133 -0.000034111 0.000030445 30 1 0.000228306 -0.000002186 0.000053106 31 6 0.001217990 0.000122515 0.000513790 32 6 0.000330177 0.000270405 -0.000097191 33 6 -0.000399783 0.001698939 -0.000540785 34 1 0.000549528 -0.001075349 -0.000235222 35 8 -0.001500022 -0.000748319 0.001004205 36 1 0.001608048 0.000710414 -0.000219041 37 6 0.000107210 -0.000631817 0.001365057 38 6 -0.000268038 0.000381220 -0.000607496 39 8 -0.001319433 0.000761648 0.000354254 40 1 0.000172708 -0.000168325 0.000033182 41 6 -0.000061180 0.000070907 0.000892385 42 6 -0.000561332 -0.000554003 -0.001598488 43 8 0.000042971 0.000482105 0.000555466 44 1 0.000090363 -0.000057919 -0.000002032 45 8 0.001080618 -0.000372648 0.000032844 46 1 -0.000097254 -0.000109021 0.000012099 47 1 0.000123185 -0.000039460 -0.000068105 48 1 -0.000266952 -0.000136477 -0.000400584 49 1 -0.000142893 0.000115117 -0.000059001 50 1 0.000166871 -0.000052591 -0.000311992 51 1 -0.000548404 -0.000654367 -0.000026221 52 1 -0.000215795 -0.000354264 0.000312613 53 1 0.000468517 0.000544879 -0.000496517 54 6 0.000124690 -0.000077484 -0.000369983 55 1 0.000216267 -0.000132918 0.000005326 56 1 0.000038591 -0.000045816 -0.000191271 57 1 0.000025663 0.000000754 -0.000079427 58 6 0.000106846 -0.000372010 -0.000436547 59 1 -0.000101742 -0.000013596 -0.000010472 60 1 0.000038229 -0.000015444 0.000058961 61 1 -0.000144541 -0.000026760 0.000059432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698939 RMS 0.000498888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048647 RMS 0.000474551 Search for a local minimum. Step number 15 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -1.15D-03 DEPred=-1.16D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.1498D+00 9.1777D-01 Trust test= 9.85D-01 RLast= 3.06D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00229 0.00233 0.00242 0.00353 Eigenvalues --- 0.00420 0.00516 0.00535 0.00577 0.00695 Eigenvalues --- 0.00936 0.01037 0.01153 0.01369 0.01517 Eigenvalues --- 0.01563 0.01676 0.01931 0.02252 0.02431 Eigenvalues --- 0.02602 0.02683 0.02701 0.02721 0.02741 Eigenvalues --- 0.02778 0.02791 0.02803 0.02826 0.02844 Eigenvalues --- 0.02869 0.02882 0.02891 0.02903 0.02951 Eigenvalues --- 0.03269 0.03517 0.03793 0.03891 0.04014 Eigenvalues --- 0.04235 0.04322 0.04748 0.04801 0.04985 Eigenvalues --- 0.05031 0.05311 0.05393 0.05430 0.05547 Eigenvalues --- 0.05551 0.05764 0.05846 0.06103 0.06387 Eigenvalues --- 0.07536 0.07598 0.07888 0.08031 0.08419 Eigenvalues --- 0.09033 0.09318 0.09606 0.12126 0.12607 Eigenvalues --- 0.12767 0.15526 0.15848 0.15946 0.15976 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16007 0.16009 0.16015 0.16044 0.16075 Eigenvalues --- 0.16124 0.16452 0.16687 0.17278 0.17945 Eigenvalues --- 0.18435 0.18988 0.19714 0.20691 0.21812 Eigenvalues --- 0.21994 0.22038 0.22258 0.22981 0.23672 Eigenvalues --- 0.23943 0.24460 0.24636 0.24721 0.24868 Eigenvalues --- 0.24949 0.24977 0.24999 0.25000 0.25066 Eigenvalues --- 0.25946 0.26815 0.26978 0.27862 0.28021 Eigenvalues --- 0.28528 0.28638 0.28740 0.29014 0.30522 Eigenvalues --- 0.30715 0.31076 0.31517 0.31688 0.31872 Eigenvalues --- 0.32006 0.32038 0.32046 0.32052 0.32062 Eigenvalues --- 0.32076 0.32103 0.32115 0.32126 0.32160 Eigenvalues --- 0.32161 0.32189 0.32308 0.32334 0.32376 Eigenvalues --- 0.32470 0.32913 0.33191 0.33200 0.33413 Eigenvalues --- 0.33694 0.33908 0.34426 0.38503 0.42577 Eigenvalues --- 0.43897 0.44761 0.45459 0.46342 0.47683 Eigenvalues --- 0.49608 0.50159 0.50287 0.51871 0.53045 Eigenvalues --- 0.53457 0.54656 0.55253 0.56283 0.56337 Eigenvalues --- 0.56563 0.57043 0.57290 0.59558 0.59900 Eigenvalues --- 0.61163 0.67766 0.70966 0.73170 0.75929 Eigenvalues --- 0.78825 1.01557 RFO step: Lambda=-1.79380964D-03 EMin= 1.01536290D-03 Quartic linear search produced a step of 0.07471. Iteration 1 RMS(Cart)= 0.16196325 RMS(Int)= 0.01303802 Iteration 2 RMS(Cart)= 0.03145653 RMS(Int)= 0.00039972 Iteration 3 RMS(Cart)= 0.00071019 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87835 0.00199 -0.00039 0.00192 0.00153 2.87988 R2 2.06049 0.00012 0.00027 0.00102 0.00129 2.06178 R3 2.90131 0.00014 -0.00014 -0.00062 -0.00076 2.90055 R4 2.91915 -0.00034 0.00017 0.00012 0.00029 2.91944 R5 2.67729 0.00012 -0.00013 -0.00349 -0.00362 2.67366 R6 2.53512 0.00032 -0.00015 0.00144 0.00129 2.53641 R7 2.68362 -0.00143 0.00002 -0.00242 -0.00240 2.68123 R8 2.79769 -0.00002 0.00026 0.00425 0.00451 2.80220 R9 2.53245 0.00047 -0.00004 0.00071 0.00067 2.53313 R10 2.81391 -0.00004 -0.00005 -0.00066 -0.00071 2.81320 R11 2.51803 0.00017 -0.00010 0.00004 -0.00005 2.51797 R12 2.51974 0.00045 0.00001 0.00044 0.00045 2.52019 R13 2.64704 0.00001 -0.00005 0.00061 0.00056 2.64759 R14 3.26592 0.00101 0.00004 0.00001 0.00005 3.26597 R15 2.77812 -0.00011 0.00018 0.00093 0.00111 2.77922 R16 2.76749 0.00092 0.00016 0.00380 0.00396 2.77145 R17 2.76324 0.00064 0.00011 0.00246 0.00257 2.76581 R18 3.40062 0.00010 0.00012 0.00059 0.00071 3.40133 R19 2.06456 0.00021 -0.00023 -0.00127 -0.00149 2.06307 R20 2.06241 -0.00016 0.00006 0.00012 0.00018 2.06259 R21 2.05830 -0.00015 0.00010 0.00041 0.00051 2.05881 R22 2.06857 0.00010 0.00000 -0.00023 -0.00023 2.06834 R23 2.06196 0.00013 -0.00007 0.00009 0.00001 2.06198 R24 2.05634 -0.00003 0.00003 -0.00002 0.00001 2.05636 R25 2.65802 0.00039 0.00019 0.00254 0.00273 2.66075 R26 2.65367 -0.00047 0.00009 0.00089 0.00098 2.65466 R27 2.63082 -0.00026 -0.00014 -0.00094 -0.00108 2.62974 R28 2.05156 -0.00017 0.00012 0.00020 0.00032 2.05188 R29 2.62790 0.00032 0.00013 0.00125 0.00138 2.62928 R30 2.05042 0.00001 -0.00003 -0.00018 -0.00021 2.05021 R31 2.62670 -0.00025 0.00002 0.00014 0.00016 2.62686 R32 2.54872 0.00006 0.00005 0.00041 0.00046 2.54918 R33 2.63297 0.00020 0.00000 0.00029 0.00029 2.63326 R34 2.05026 0.00000 -0.00002 -0.00013 -0.00015 2.05011 R35 2.04712 0.00037 0.00001 -0.00012 -0.00011 2.04701 R36 2.53069 -0.00037 -0.00003 -0.00139 -0.00142 2.52927 R37 2.05753 -0.00019 0.00001 -0.00003 -0.00002 2.05751 R38 2.85726 -0.00071 -0.00003 -0.00397 -0.00399 2.85327 R39 2.05746 0.00075 0.00001 0.00273 0.00274 2.06020 R40 2.09626 0.00013 -0.00012 0.00197 0.00185 2.09811 R41 2.67245 0.00044 -0.00017 -0.00103 -0.00120 2.67126 R42 2.91803 0.00001 0.00084 -0.00002 0.00082 2.91885 R43 1.84324 0.00112 0.00004 0.00134 0.00138 1.84463 R44 2.89239 -0.00095 0.00037 -0.00183 -0.00145 2.89094 R45 2.07521 -0.00005 -0.00005 -0.00043 -0.00048 2.07474 R46 2.07364 0.00013 -0.00004 0.00023 0.00019 2.07383 R47 2.70278 0.00006 0.00011 -0.00196 -0.00185 2.70093 R48 2.90312 0.00073 -0.00015 0.00294 0.00279 2.90591 R49 2.08296 0.00026 -0.00002 0.00136 0.00134 2.08429 R50 1.84539 0.00017 0.00003 0.00059 0.00062 1.84601 R51 2.85801 0.00081 0.00001 0.00192 0.00192 2.85993 R52 2.07600 0.00007 0.00001 0.00044 0.00045 2.07645 R53 2.06991 0.00001 -0.00005 -0.00103 -0.00108 2.06882 R54 2.54459 -0.00048 -0.00004 -0.00104 -0.00108 2.54352 R55 2.30268 0.00043 0.00001 0.00078 0.00079 2.30347 R56 1.84594 0.00009 0.00001 0.00030 0.00031 1.84624 R57 2.06562 -0.00025 0.00004 -0.00030 -0.00025 2.06537 R58 2.07097 0.00020 -0.00008 -0.00028 -0.00037 2.07060 R59 2.07108 -0.00003 0.00004 0.00049 0.00053 2.07162 R60 2.06966 -0.00009 -0.00004 0.00040 0.00036 2.07002 R61 2.07168 -0.00005 0.00000 -0.00015 -0.00015 2.07153 R62 2.07035 0.00010 -0.00006 -0.00045 -0.00051 2.06984 A1 1.89715 0.00002 -0.00083 -0.00114 -0.00199 1.89516 A2 1.96146 0.00060 -0.00038 0.00152 0.00113 1.96260 A3 1.89622 -0.00004 0.00022 -0.00344 -0.00323 1.89300 A4 1.88696 -0.00013 0.00045 0.00570 0.00615 1.89311 A5 1.87860 -0.00011 0.00065 -0.00379 -0.00316 1.87544 A6 1.94120 -0.00037 -0.00008 0.00092 0.00084 1.94204 A7 2.15897 -0.00090 0.00012 -0.00406 -0.00393 2.15504 A8 1.99288 0.00191 -0.00018 0.00462 0.00445 1.99733 A9 2.12741 -0.00103 0.00016 -0.00146 -0.00138 2.12603 A10 2.01162 0.00103 -0.00007 0.00506 0.00492 2.01654 A11 2.16756 0.00010 -0.00067 -0.01840 -0.01906 2.14850 A12 2.09901 -0.00110 0.00083 0.01415 0.01500 2.11401 A13 2.12876 0.00007 0.00004 -0.00302 -0.00305 2.12571 A14 2.16965 -0.00189 0.00074 0.00103 0.00178 2.17143 A15 1.98445 0.00183 -0.00080 0.00182 0.00103 1.98548 A16 2.04866 -0.00040 -0.00010 -0.00053 -0.00071 2.04795 A17 2.19933 -0.00001 0.00016 0.00284 0.00294 2.20227 A18 2.04661 0.00033 -0.00032 -0.00256 -0.00288 2.04373 A19 2.03657 -0.00030 0.00011 -0.00010 0.00002 2.03658 A20 2.05014 0.00035 -0.00018 -0.00231 -0.00257 2.04757 A21 2.09203 0.00047 0.00002 -0.00035 -0.00033 2.09170 A22 2.07569 -0.00023 0.00000 -0.00116 -0.00117 2.07453 A23 2.05973 -0.00031 -0.00024 0.00066 0.00042 2.06015 A24 1.82739 0.00039 -0.00031 0.00260 0.00228 1.82967 A25 1.92422 0.00012 0.00016 0.00129 0.00145 1.92567 A26 1.80316 0.00007 -0.00038 -0.00348 -0.00385 1.79931 A27 2.09688 0.00004 -0.00034 -0.00146 -0.00180 2.09508 A28 1.88557 -0.00043 0.00011 -0.00134 -0.00123 1.88434 A29 1.90357 -0.00016 0.00070 0.00195 0.00266 1.90623 A30 1.85412 -0.00019 -0.00026 -0.00146 -0.00172 1.85240 A31 1.89348 -0.00041 0.00006 -0.00069 -0.00063 1.89285 A32 1.88551 0.00027 -0.00013 0.00010 -0.00003 1.88548 A33 1.92741 0.00021 0.00010 0.00065 0.00075 1.92816 A34 1.94865 -0.00005 -0.00005 0.00083 0.00077 1.94942 A35 1.95077 0.00014 0.00025 0.00041 0.00066 1.95144 A36 1.94451 0.00018 -0.00019 -0.00129 -0.00148 1.94303 A37 1.89581 -0.00033 0.00046 0.00324 0.00370 1.89952 A38 1.89051 -0.00003 0.00031 0.00161 0.00192 1.89244 A39 1.89480 0.00011 -0.00023 -0.00141 -0.00164 1.89316 A40 1.91400 -0.00001 -0.00003 0.00038 0.00035 1.91435 A41 1.92429 0.00008 -0.00032 -0.00256 -0.00289 1.92140 A42 2.06282 0.00082 -0.00040 -0.00158 -0.00199 2.06083 A43 2.14717 -0.00088 0.00038 0.00258 0.00295 2.15012 A44 2.07210 0.00007 0.00001 -0.00065 -0.00065 2.07146 A45 2.11132 -0.00020 0.00000 0.00021 0.00021 2.11153 A46 2.07532 0.00019 0.00007 0.00076 0.00083 2.07615 A47 2.09655 0.00000 -0.00007 -0.00097 -0.00105 2.09550 A48 2.07075 0.00012 0.00000 0.00033 0.00033 2.07107 A49 2.12308 -0.00009 -0.00009 -0.00105 -0.00114 2.12194 A50 2.08936 -0.00004 0.00009 0.00072 0.00081 2.09017 A51 2.12952 -0.00003 0.00001 -0.00039 -0.00038 2.12914 A52 2.07765 -0.00002 -0.00002 0.00012 0.00010 2.07775 A53 2.07600 0.00005 0.00001 0.00027 0.00027 2.07628 A54 2.07300 -0.00009 0.00003 0.00059 0.00062 2.07363 A55 2.08713 0.00013 0.00011 0.00059 0.00071 2.08784 A56 2.12304 -0.00004 -0.00015 -0.00118 -0.00133 2.12171 A57 2.10940 0.00013 -0.00005 -0.00001 -0.00006 2.10934 A58 2.09233 -0.00016 0.00024 0.00144 0.00168 2.09401 A59 2.08140 0.00003 -0.00019 -0.00145 -0.00165 2.07975 A60 2.23445 -0.00166 -0.00097 -0.03493 -0.03591 2.19854 A61 2.02132 0.00068 0.00040 0.01571 0.01610 2.03743 A62 2.02715 0.00097 0.00065 0.01920 0.01983 2.04698 A63 2.15880 0.00024 0.00028 0.00860 0.00887 2.16767 A64 2.11837 -0.00034 -0.00072 -0.01613 -0.01686 2.10151 A65 2.00598 0.00009 0.00044 0.00748 0.00791 2.01388 A66 1.86506 0.00028 -0.00018 -0.00065 -0.00078 1.86428 A67 1.92023 -0.00006 -0.00060 -0.01382 -0.01443 1.90579 A68 1.93436 -0.00048 0.00010 0.00431 0.00434 1.93870 A69 1.90429 0.00027 0.00056 0.02001 0.02059 1.92489 A70 1.86890 -0.00036 0.00004 -0.00254 -0.00250 1.86640 A71 1.96725 0.00035 0.00010 -0.00619 -0.00613 1.96112 A72 1.87167 0.00151 -0.00100 -0.00575 -0.00675 1.86492 A73 1.98348 -0.00094 0.00088 -0.00443 -0.00356 1.97992 A74 1.90657 -0.00002 -0.00013 -0.00641 -0.00654 1.90002 A75 1.89852 0.00053 -0.00007 0.00690 0.00680 1.90531 A76 1.89046 0.00076 0.00049 0.01116 0.01167 1.90213 A77 1.90789 -0.00022 -0.00104 -0.01035 -0.01137 1.89652 A78 1.87389 -0.00007 -0.00018 0.00353 0.00339 1.87728 A79 1.87306 -0.00084 0.00093 0.00187 0.00281 1.87587 A80 1.96301 -0.00026 -0.00027 -0.00307 -0.00336 1.95965 A81 1.90497 0.00003 -0.00007 -0.00637 -0.00645 1.89852 A82 1.92081 0.00095 -0.00040 0.00636 0.00596 1.92677 A83 1.91070 0.00021 0.00004 0.00187 0.00190 1.91261 A84 1.89092 -0.00008 -0.00021 -0.00063 -0.00087 1.89005 A85 1.85233 -0.00007 0.00005 0.00048 0.00054 1.85287 A86 1.95153 0.00205 -0.00017 0.00584 0.00567 1.95720 A87 1.91173 -0.00056 0.00003 -0.00339 -0.00337 1.90836 A88 1.94978 -0.00044 -0.00010 -0.00103 -0.00113 1.94865 A89 1.87713 -0.00024 -0.00002 0.00187 0.00185 1.87898 A90 1.90360 -0.00113 0.00019 -0.00371 -0.00352 1.90008 A91 1.86674 0.00024 0.00008 0.00029 0.00037 1.86711 A92 1.96397 -0.00047 0.00009 0.00025 0.00020 1.96417 A93 2.18506 0.00143 -0.00008 0.00306 0.00285 2.18790 A94 2.13416 -0.00096 0.00001 -0.00330 -0.00343 2.13073 A95 1.86254 0.00011 -0.00008 0.00025 0.00017 1.86271 A96 1.94195 -0.00005 0.00001 -0.00081 -0.00080 1.94115 A97 1.91455 0.00004 -0.00005 0.00116 0.00111 1.91567 A98 1.94443 0.00005 0.00002 -0.00022 -0.00019 1.94423 A99 1.89495 0.00001 0.00007 0.00079 0.00086 1.89581 A100 1.87930 0.00001 0.00000 0.00027 0.00027 1.87957 A101 1.88701 -0.00006 -0.00005 -0.00121 -0.00126 1.88576 A102 1.94330 0.00002 0.00029 -0.00026 0.00002 1.94333 A103 1.92432 0.00003 0.00011 0.00128 0.00139 1.92571 A104 1.92873 -0.00018 -0.00033 -0.00132 -0.00165 1.92709 A105 1.88677 0.00000 -0.00005 -0.00075 -0.00080 1.88597 A106 1.89057 0.00006 -0.00007 -0.00058 -0.00066 1.88992 A107 1.88861 0.00008 0.00005 0.00168 0.00172 1.89033 D1 0.54698 -0.00040 -0.00242 -0.10162 -0.10403 0.44295 D2 -2.68836 -0.00070 -0.00138 -0.11236 -0.11376 -2.80212 D3 2.63489 -0.00018 -0.00266 -0.09432 -0.09696 2.53794 D4 -0.60045 -0.00048 -0.00162 -0.10505 -0.10669 -0.70713 D5 -1.49257 -0.00027 -0.00286 -0.09458 -0.09743 -1.59000 D6 1.55528 -0.00057 -0.00182 -0.10532 -0.10716 1.44812 D7 1.10148 -0.00007 -0.00080 -0.01046 -0.01127 1.09021 D8 -3.08461 -0.00006 -0.00075 -0.00923 -0.00997 -3.09459 D9 -0.99585 -0.00009 -0.00083 -0.01011 -0.01094 -1.00679 D10 -3.08787 0.00024 -0.00177 -0.00716 -0.00893 -3.09680 D11 -0.99078 0.00025 -0.00171 -0.00593 -0.00764 -0.99842 D12 1.09799 0.00022 -0.00180 -0.00681 -0.00860 1.08938 D13 -1.02892 -0.00018 -0.00076 -0.00775 -0.00851 -1.03742 D14 1.06817 -0.00018 -0.00070 -0.00652 -0.00721 1.06096 D15 -3.12625 -0.00020 -0.00078 -0.00740 -0.00818 -3.13443 D16 1.05395 -0.00023 -0.00109 -0.00392 -0.00500 1.04895 D17 -3.13505 -0.00019 -0.00089 -0.00418 -0.00507 -3.14012 D18 -1.04796 -0.00019 -0.00097 -0.00212 -0.00308 -1.05105 D19 -0.99743 -0.00017 -0.00058 0.00135 0.00076 -0.99667 D20 1.09675 -0.00014 -0.00038 0.00108 0.00070 1.09744 D21 -3.09935 -0.00014 -0.00046 0.00315 0.00268 -3.09667 D22 -3.06143 0.00026 -0.00147 -0.00379 -0.00526 -3.06668 D23 -0.96724 0.00030 -0.00127 -0.00405 -0.00532 -0.97257 D24 1.11984 0.00030 -0.00135 -0.00199 -0.00334 1.11650 D25 3.04509 -0.00046 0.00127 -0.03731 -0.03605 3.00904 D26 0.01082 -0.00070 0.00036 -0.04700 -0.04655 -0.03574 D27 0.00424 -0.00028 0.00018 -0.02607 -0.02590 -0.02166 D28 -3.03003 -0.00052 -0.00073 -0.03576 -0.03641 -3.06644 D29 -3.04628 0.00018 -0.00039 0.01936 0.01900 -3.02728 D30 0.00346 -0.00012 0.00062 0.00867 0.00929 0.01275 D31 0.00715 0.00046 -0.00101 0.01963 0.01861 0.02576 D32 -3.10564 -0.00005 0.00091 0.02699 0.02786 -3.07778 D33 3.04598 0.00076 -0.00024 0.02677 0.02664 3.07262 D34 -0.06681 0.00025 0.00167 0.03412 0.03589 -0.03092 D35 -0.92824 -0.00055 0.00173 -0.09506 -0.09335 -1.02160 D36 2.23934 -0.00009 -0.00063 -0.09441 -0.09505 2.14429 D37 2.32575 -0.00093 0.00084 -0.10455 -0.10369 2.22205 D38 -0.78986 -0.00046 -0.00152 -0.10389 -0.10539 -0.89525 D39 -0.02546 -0.00021 0.00098 0.00382 0.00483 -0.02063 D40 3.09016 0.00019 -0.00074 -0.00282 -0.00349 3.08666 D41 2.44791 0.00065 0.00081 0.02938 0.03019 2.47810 D42 -0.74456 0.00089 0.00064 0.03738 0.03803 -0.70654 D43 -0.66700 0.00020 0.00259 0.03626 0.03885 -0.62815 D44 2.42371 0.00044 0.00242 0.04427 0.04669 2.47039 D45 0.03563 -0.00025 -0.00009 -0.02461 -0.02471 0.01092 D46 3.13602 0.00043 -0.00291 -0.01937 -0.02229 3.11373 D47 -0.02466 0.00041 -0.00071 0.01843 0.01770 -0.00696 D48 -3.12527 -0.00028 0.00209 0.01327 0.01535 -3.10991 D49 0.42847 -0.00049 0.00136 -0.00912 -0.00776 0.42071 D50 -3.07233 -0.00075 0.00062 -0.01164 -0.01102 -3.08334 D51 -2.75042 0.00013 -0.00119 -0.00430 -0.00549 -2.75591 D52 0.03197 -0.00013 -0.00193 -0.00681 -0.00875 0.02322 D53 3.01183 0.00001 0.00167 0.01227 0.01395 3.02577 D54 0.73325 -0.00039 0.00221 0.01141 0.01362 0.74687 D55 -1.29884 -0.00029 0.00153 0.01042 0.01194 -1.28689 D56 0.22621 0.00026 0.00236 0.01514 0.01750 0.24370 D57 -2.05237 -0.00015 0.00290 0.01428 0.01717 -2.03520 D58 2.19873 -0.00005 0.00222 0.01328 0.01550 2.21423 D59 -1.15784 0.00008 0.00072 0.02378 0.02450 -1.13334 D60 0.92849 0.00011 0.00061 0.02334 0.02395 0.95243 D61 3.01869 0.00000 0.00067 0.02305 0.02372 3.04242 D62 1.63118 -0.00002 0.00004 0.02111 0.02115 1.65233 D63 -2.56567 0.00001 -0.00007 0.02067 0.02060 -2.54507 D64 -0.47547 -0.00010 -0.00001 0.02038 0.02038 -0.45509 D65 -3.09048 -0.00014 -0.00136 -0.00132 -0.00268 -3.09315 D66 -1.01818 -0.00021 -0.00135 -0.00170 -0.00305 -1.02123 D67 1.09962 -0.00012 -0.00109 -0.00155 -0.00264 1.09699 D68 -1.16069 0.00017 -0.00183 -0.00044 -0.00227 -1.16296 D69 0.91160 0.00010 -0.00183 -0.00082 -0.00264 0.90896 D70 3.02940 0.00018 -0.00156 -0.00067 -0.00223 3.02717 D71 1.14605 -0.00024 -0.00166 -0.00189 -0.00355 1.14250 D72 -3.06484 -0.00031 -0.00166 -0.00227 -0.00392 -3.06876 D73 -0.94704 -0.00023 -0.00139 -0.00212 -0.00351 -0.95055 D74 3.11745 0.00006 -0.00008 0.00445 0.00436 3.12181 D75 -0.02484 0.00006 -0.00038 0.00128 0.00089 -0.02396 D76 0.02450 -0.00015 0.00007 -0.00330 -0.00323 0.02128 D77 -3.11779 -0.00015 -0.00023 -0.00647 -0.00670 -3.12449 D78 -3.10043 -0.00015 -0.00019 -0.00713 -0.00733 -3.10776 D79 0.02992 -0.00012 -0.00060 -0.00989 -0.01050 0.01941 D80 -0.00998 0.00012 -0.00037 0.00089 0.00051 -0.00946 D81 3.12037 0.00014 -0.00078 -0.00187 -0.00266 3.11771 D82 -0.02003 0.00007 0.00024 0.00322 0.00346 -0.01657 D83 3.12138 0.00007 0.00018 0.00197 0.00215 3.12353 D84 3.12227 0.00007 0.00055 0.00643 0.00697 3.12924 D85 -0.01951 0.00007 0.00049 0.00518 0.00566 -0.01385 D86 0.00088 0.00005 -0.00027 -0.00073 -0.00100 -0.00012 D87 -3.13537 -0.00004 0.00008 -0.00073 -0.00066 -3.13603 D88 -3.14053 0.00004 -0.00021 0.00050 0.00029 -3.14025 D89 0.00641 -0.00004 0.00013 0.00049 0.00062 0.00703 D90 0.01324 -0.00007 -0.00002 -0.00161 -0.00163 0.01161 D91 -3.12294 -0.00016 -0.00002 -0.00239 -0.00241 -3.12535 D92 -3.13370 0.00001 -0.00037 -0.00161 -0.00197 -3.13567 D93 0.01331 -0.00007 -0.00036 -0.00239 -0.00275 0.01056 D94 -0.00846 -0.00001 0.00035 0.00152 0.00187 -0.00659 D95 -3.13887 -0.00004 0.00076 0.00424 0.00499 -3.13388 D96 3.12761 0.00008 0.00035 0.00232 0.00267 3.13028 D97 -0.00281 0.00005 0.00075 0.00505 0.00579 0.00299 D98 3.11782 -0.00010 0.00081 -0.00149 -0.00065 3.11717 D99 -0.01341 -0.00037 0.00215 0.00435 0.00647 -0.00694 D100 -0.04984 -0.00057 0.00317 -0.00220 0.00100 -0.04884 D101 3.10212 -0.00084 0.00451 0.00364 0.00812 3.11024 D102 -2.05847 -0.00078 -0.00439 -0.05264 -0.05702 -2.11548 D103 0.00671 -0.00033 -0.00416 -0.03660 -0.04074 -0.03403 D104 2.19423 -0.00026 -0.00439 -0.05151 -0.05587 2.13836 D105 1.07337 -0.00053 -0.00565 -0.05827 -0.06395 1.00942 D106 3.13854 -0.00008 -0.00541 -0.04223 -0.04767 3.09088 D107 -0.95712 -0.00001 -0.00565 -0.05714 -0.06280 -1.01992 D108 2.57580 0.00035 0.00601 0.21077 0.21687 2.79266 D109 -1.66655 0.00082 0.00578 0.21375 0.21949 -1.44706 D110 0.40718 0.00077 0.00626 0.22007 0.22629 0.63346 D111 3.11191 -0.00048 -0.00273 -0.06988 -0.07261 3.03930 D112 -1.05815 -0.00015 -0.00160 -0.06317 -0.06477 -1.12292 D113 0.98227 0.00005 -0.00193 -0.05864 -0.06056 0.92171 D114 1.08380 -0.00035 -0.00259 -0.06993 -0.07253 1.01127 D115 -3.08626 -0.00003 -0.00147 -0.06322 -0.06469 3.13223 D116 -1.04584 0.00017 -0.00180 -0.05869 -0.06048 -1.10633 D117 -1.01045 -0.00066 -0.00337 -0.08931 -0.09269 -1.10314 D118 1.10268 -0.00033 -0.00225 -0.08261 -0.08485 1.01783 D119 -3.14009 -0.00013 -0.00258 -0.07807 -0.08064 3.06245 D120 1.18991 -0.00037 0.00020 -0.09293 -0.09274 1.09716 D121 -2.97833 0.00010 0.00016 -0.08564 -0.08550 -3.06383 D122 -0.87920 -0.00015 -0.00033 -0.09275 -0.09308 -0.97228 D123 -0.93221 -0.00026 -0.00055 -0.08985 -0.09041 -1.02262 D124 1.18273 0.00020 -0.00059 -0.08256 -0.08317 1.09956 D125 -3.00132 -0.00005 -0.00108 -0.08967 -0.09074 -3.09206 D126 -2.96884 -0.00048 -0.00004 -0.09464 -0.09466 -3.06351 D127 -0.85390 -0.00002 -0.00008 -0.08735 -0.08742 -0.94132 D128 1.24524 -0.00027 -0.00057 -0.09446 -0.09500 1.15024 D129 -3.07933 -0.00008 -0.00046 -0.01512 -0.01557 -3.09490 D130 1.06256 0.00019 -0.00047 -0.01640 -0.01688 1.04569 D131 -1.01393 -0.00041 0.00000 -0.02063 -0.02063 -1.03456 D132 -3.10535 -0.00042 0.00005 -0.05458 -0.05453 3.12331 D133 -1.02628 0.00021 -0.00007 -0.05079 -0.05087 -1.07714 D134 1.03878 -0.00013 -0.00001 -0.05325 -0.05326 0.98552 D135 -1.01794 -0.00100 0.00077 -0.04987 -0.04910 -1.06705 D136 1.06113 -0.00037 0.00065 -0.04609 -0.04544 1.01568 D137 3.12618 -0.00070 0.00071 -0.04855 -0.04784 3.07835 D138 1.07061 -0.00023 0.00045 -0.04424 -0.04378 1.02683 D139 -3.13350 0.00039 0.00033 -0.04045 -0.04012 3.10957 D140 -1.06845 0.00006 0.00039 -0.04291 -0.04251 -1.11096 D141 -2.82769 -0.00019 0.00075 0.00225 0.00299 -2.82470 D142 0.31344 0.00019 -0.00059 0.03335 0.03277 0.34622 D143 1.35608 -0.00057 0.00083 0.00171 0.00252 1.35860 D144 -1.78597 -0.00018 -0.00051 0.03281 0.03230 -1.75367 D145 -0.66250 -0.00015 0.00065 0.00229 0.00292 -0.65959 D146 2.47863 0.00024 -0.00070 0.03338 0.03270 2.51133 D147 -3.11547 0.00020 -0.00077 0.01677 0.01596 -3.09951 D148 0.02656 -0.00017 0.00053 -0.01329 -0.01271 0.01385 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.979052 0.001800 NO RMS Displacement 0.186997 0.001200 NO Predicted change in Energy=-1.287389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.743889 -3.383884 0.568182 2 6 0 1.366355 -2.043289 0.196947 3 6 0 0.676898 -0.811089 0.287016 4 6 0 1.463496 0.347930 0.061056 5 7 0 2.765659 0.268692 -0.247097 6 6 0 3.306485 -0.947395 -0.310932 7 7 0 2.672071 -2.102803 -0.108167 8 7 0 4.659224 -1.026344 -0.667015 9 16 0 5.699443 0.327685 -0.399628 10 8 0 7.042639 -0.159782 -0.729893 11 8 0 5.436932 0.919256 0.913107 12 6 0 5.198368 1.486400 -1.682578 13 1 0 5.863332 2.347327 -1.590367 14 1 0 5.329492 1.004937 -2.653311 15 1 0 4.158989 1.759311 -1.503232 16 6 0 5.276370 -2.352301 -0.821722 17 1 0 5.302520 -2.892671 0.129744 18 1 0 4.688163 -2.933746 -1.533440 19 1 0 6.289631 -2.218654 -1.195313 20 6 0 0.959897 1.743505 0.183262 21 6 0 1.820928 2.713066 0.731956 22 6 0 1.420802 4.040433 0.852561 23 6 0 0.154841 4.399565 0.400632 24 6 0 -0.715252 3.474422 -0.164490 25 6 0 -0.308518 2.145599 -0.267141 26 1 0 -0.979196 1.421276 -0.713162 27 1 0 -1.688025 3.799500 -0.518023 28 9 0 -0.238466 5.685461 0.507833 29 1 0 2.070078 4.792125 1.288983 30 1 0 2.808415 2.410060 1.066677 31 6 0 -0.739907 -0.705052 0.711631 32 6 0 -1.784281 -1.297174 0.119959 33 6 0 -3.209790 -1.185859 0.605017 34 1 0 -3.558863 -2.218511 0.815910 35 8 0 -3.239830 -0.407787 1.784795 36 1 0 -4.155991 -0.087531 1.889311 37 6 0 -4.129066 -0.616585 -0.497984 38 6 0 -5.609968 -0.613252 -0.114242 39 8 0 -5.758854 0.249983 1.015124 40 1 0 -6.700748 0.204173 1.270083 41 6 0 -6.510480 -0.144702 -1.269316 42 6 0 -7.976595 -0.166798 -0.894579 43 8 0 -8.784585 -0.143708 -1.970803 44 1 0 -9.701298 -0.120975 -1.633712 45 8 0 -8.413817 -0.172439 0.243237 46 1 0 -6.250495 0.888732 -1.537274 47 1 0 -6.365379 -0.753930 -2.167269 48 1 0 -5.907324 -1.638693 0.162475 49 1 0 -3.816635 0.411146 -0.725024 50 1 0 -4.004632 -1.210173 -1.412594 51 1 0 -1.638058 -1.920998 -0.762098 52 1 0 -0.947480 -0.069382 1.570871 53 1 0 -0.338839 -3.306979 0.457885 54 6 0 1.243329 -4.529003 -0.323554 55 1 0 2.320748 -4.675489 -0.212907 56 1 0 0.733837 -5.459985 -0.051000 57 1 0 1.041340 -4.328723 -1.382259 58 6 0 1.039116 -3.664403 2.058442 59 1 0 0.616750 -2.885165 2.702113 60 1 0 0.605006 -4.625231 2.358491 61 1 0 2.119696 -3.705672 2.232658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1782491 0.0516725 0.0427167 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3608.5614689588 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.23D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.011045 -0.000681 0.000518 Ang= -1.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77045888 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000731906 0.000309981 0.000266013 2 6 -0.000899891 0.000279917 -0.000266495 3 6 0.000452736 -0.000145914 0.000186900 4 6 0.001020412 0.001541507 0.000103979 5 7 0.000498246 -0.000117935 -0.001021479 6 6 -0.001339017 -0.001351374 -0.000379950 7 7 0.000015853 0.000808853 0.000664009 8 7 0.000038670 -0.000677166 -0.001532107 9 16 -0.001540897 0.000920444 0.000058104 10 8 0.001373959 -0.000272089 0.000177534 11 8 -0.000356765 -0.000845555 0.000244212 12 6 0.000340018 -0.000365081 -0.000109941 13 1 -0.000071063 0.000273376 0.000714995 14 1 -0.000112857 0.000441832 -0.000060189 15 1 -0.000559020 -0.000008390 0.000147208 16 6 0.000006828 0.001105674 -0.000036688 17 1 -0.000054177 0.000135002 -0.000023321 18 1 0.000439845 -0.000433067 0.000210994 19 1 0.000153359 -0.000003405 0.000358243 20 6 0.000490727 -0.000796036 0.000166891 21 6 0.000055801 -0.000079555 -0.000024324 22 6 0.000259818 -0.000207195 -0.000324591 23 6 0.000028732 -0.000327869 -0.000060104 24 6 -0.000121471 0.000302799 0.000658654 25 6 -0.000384320 0.000839639 -0.000127798 26 1 -0.000124546 0.000122903 -0.000126157 27 1 0.000091303 0.000024930 0.000004632 28 9 -0.000101686 0.000082734 -0.000191037 29 1 0.000041506 -0.000002059 0.000132527 30 1 0.000298689 -0.000224311 -0.000022962 31 6 0.000180863 -0.000541691 0.001288623 32 6 0.000174801 -0.000091984 -0.000747707 33 6 -0.001009761 0.001890015 -0.000097533 34 1 0.000899515 0.000025384 0.000256850 35 8 -0.000745608 -0.000443455 -0.000289206 36 1 0.000064315 0.000016118 -0.000110952 37 6 0.000110390 -0.000781942 0.001274420 38 6 -0.001095265 -0.000533256 -0.001028402 39 8 0.002596781 -0.000996433 -0.000423905 40 1 -0.000346703 0.000047253 -0.000119041 41 6 0.000244594 0.000742131 -0.000417938 42 6 0.001422302 0.000584114 0.002559418 43 8 -0.000492914 -0.000580522 -0.000624863 44 1 -0.000147206 0.000086370 0.000017437 45 8 -0.001572564 0.000797691 -0.000363342 46 1 0.000226869 -0.000200889 -0.000258208 47 1 -0.000431835 -0.000094012 -0.000149334 48 1 0.000120527 0.000055902 0.000165416 49 1 -0.000060343 0.000154479 -0.000057529 50 1 -0.000225371 -0.000056865 -0.000159162 51 1 0.000350710 -0.000554412 0.000099285 52 1 -0.000180341 -0.000494848 0.000269131 53 1 -0.000243893 0.000441167 -0.000322944 54 6 0.000066815 -0.000493960 -0.000018454 55 1 0.000012581 0.000135783 0.000078239 56 1 -0.000121358 0.000007624 -0.000271805 57 1 0.000076843 -0.000073621 -0.000107618 58 6 -0.000392541 -0.000460137 -0.000268625 59 1 -0.000024574 -0.000004375 0.000009659 60 1 0.000038306 -0.000116648 0.000026826 61 1 -0.000168633 0.000202424 0.000003508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596781 RMS 0.000595376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378676 RMS 0.000543552 Search for a local minimum. Step number 16 out of a maximum of 327 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 15 16 DE= -1.06D-03 DEPred=-1.29D-03 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 2.1498D+00 2.0005D+00 Trust test= 8.23D-01 RLast= 6.67D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00231 0.00234 0.00310 0.00353 Eigenvalues --- 0.00386 0.00510 0.00532 0.00578 0.00809 Eigenvalues --- 0.00933 0.01143 0.01168 0.01368 0.01516 Eigenvalues --- 0.01544 0.01676 0.01957 0.02259 0.02431 Eigenvalues --- 0.02600 0.02668 0.02689 0.02720 0.02740 Eigenvalues --- 0.02775 0.02789 0.02804 0.02826 0.02844 Eigenvalues --- 0.02869 0.02882 0.02892 0.02905 0.02949 Eigenvalues --- 0.03111 0.03516 0.03803 0.03894 0.04122 Eigenvalues --- 0.04264 0.04302 0.04733 0.04838 0.04971 Eigenvalues --- 0.05043 0.05331 0.05397 0.05437 0.05542 Eigenvalues --- 0.05549 0.05757 0.05878 0.06103 0.06398 Eigenvalues --- 0.07559 0.07595 0.07861 0.07994 0.08379 Eigenvalues --- 0.09041 0.09358 0.09624 0.12036 0.12511 Eigenvalues --- 0.12867 0.15526 0.15856 0.15946 0.15974 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16011 0.16025 0.16060 0.16081 Eigenvalues --- 0.16166 0.16359 0.16663 0.17732 0.17936 Eigenvalues --- 0.18396 0.18959 0.19746 0.20618 0.21782 Eigenvalues --- 0.21993 0.22012 0.22974 0.23015 0.23667 Eigenvalues --- 0.24006 0.24455 0.24635 0.24724 0.24903 Eigenvalues --- 0.24944 0.24997 0.25000 0.25012 0.25680 Eigenvalues --- 0.26174 0.26809 0.26964 0.27650 0.28016 Eigenvalues --- 0.28544 0.28705 0.28860 0.29035 0.30371 Eigenvalues --- 0.30610 0.31072 0.31552 0.31786 0.31934 Eigenvalues --- 0.32006 0.32035 0.32046 0.32056 0.32067 Eigenvalues --- 0.32077 0.32099 0.32123 0.32146 0.32154 Eigenvalues --- 0.32175 0.32261 0.32289 0.32326 0.32352 Eigenvalues --- 0.32463 0.32926 0.33192 0.33201 0.33396 Eigenvalues --- 0.33673 0.33957 0.34306 0.38502 0.42782 Eigenvalues --- 0.43842 0.44857 0.46310 0.46553 0.48313 Eigenvalues --- 0.49641 0.50161 0.50283 0.51876 0.53044 Eigenvalues --- 0.53458 0.54680 0.55145 0.56307 0.56360 Eigenvalues --- 0.56586 0.57200 0.57301 0.59549 0.59995 Eigenvalues --- 0.61173 0.67837 0.71052 0.73297 0.75910 Eigenvalues --- 0.78912 1.01588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.40890986D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14854 -0.14854 Iteration 1 RMS(Cart)= 0.23128897 RMS(Int)= 0.03741823 Iteration 2 RMS(Cart)= 0.10695533 RMS(Int)= 0.00554603 Iteration 3 RMS(Cart)= 0.00880472 RMS(Int)= 0.00007382 Iteration 4 RMS(Cart)= 0.00008062 RMS(Int)= 0.00006607 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87988 0.00057 0.00023 0.00267 0.00290 2.88278 R2 2.06178 -0.00037 0.00019 -0.00057 -0.00038 2.06140 R3 2.90055 0.00034 -0.00011 0.00095 0.00083 2.90138 R4 2.91944 -0.00039 0.00004 -0.00093 -0.00089 2.91855 R5 2.67366 0.00132 -0.00054 -0.00446 -0.00503 2.66863 R6 2.53641 0.00021 0.00019 0.00210 0.00230 2.53871 R7 2.68123 -0.00062 -0.00036 -0.00464 -0.00503 2.67619 R8 2.80220 -0.00001 0.00067 0.00543 0.00610 2.80831 R9 2.53313 0.00074 0.00010 0.00208 0.00218 2.53531 R10 2.81320 0.00040 -0.00010 0.00136 0.00125 2.81445 R11 2.51797 0.00062 -0.00001 0.00138 0.00141 2.51938 R12 2.52019 -0.00050 0.00007 -0.00138 -0.00127 2.51891 R13 2.64759 0.00040 0.00008 -0.00049 -0.00040 2.64719 R14 3.26597 0.00135 0.00001 0.00044 0.00045 3.26642 R15 2.77922 -0.00069 0.00016 -0.00256 -0.00239 2.77683 R16 2.77145 -0.00141 0.00059 -0.00200 -0.00141 2.77003 R17 2.76581 -0.00079 0.00038 -0.00114 -0.00076 2.76506 R18 3.40133 0.00013 0.00011 0.00204 0.00215 3.40348 R19 2.06307 0.00075 -0.00022 0.00172 0.00149 2.06457 R20 2.06259 -0.00026 0.00003 -0.00072 -0.00069 2.06190 R21 2.05881 -0.00054 0.00008 -0.00115 -0.00108 2.05773 R22 2.06834 0.00011 -0.00003 0.00015 0.00012 2.06846 R23 2.06198 0.00027 0.00000 0.00163 0.00163 2.06361 R24 2.05636 -0.00001 0.00000 0.00017 0.00017 2.05653 R25 2.66075 -0.00031 0.00041 0.00178 0.00219 2.66294 R26 2.65466 -0.00078 0.00015 -0.00084 -0.00069 2.65397 R27 2.62974 0.00000 -0.00016 -0.00138 -0.00154 2.62820 R28 2.05188 -0.00037 0.00005 -0.00115 -0.00110 2.05078 R29 2.62928 -0.00034 0.00021 -0.00064 -0.00044 2.62884 R30 2.05021 0.00009 -0.00003 0.00029 0.00026 2.05047 R31 2.62686 -0.00066 0.00002 -0.00218 -0.00216 2.62470 R32 2.54918 -0.00022 0.00007 0.00034 0.00041 2.54959 R33 2.63326 0.00030 0.00004 0.00044 0.00049 2.63375 R34 2.05011 0.00005 -0.00002 0.00024 0.00022 2.05033 R35 2.04701 -0.00001 -0.00002 -0.00122 -0.00124 2.04577 R36 2.52927 0.00026 -0.00021 -0.00134 -0.00156 2.52772 R37 2.05751 -0.00032 0.00000 -0.00143 -0.00143 2.05608 R38 2.85327 -0.00052 -0.00059 -0.00688 -0.00748 2.84579 R39 2.06020 0.00014 0.00041 0.00348 0.00389 2.06409 R40 2.09811 -0.00015 0.00027 0.00297 0.00325 2.10135 R41 2.67126 -0.00083 -0.00018 -0.00413 -0.00431 2.66695 R42 2.91885 0.00092 0.00012 0.00012 0.00024 2.91909 R43 1.84463 0.00005 0.00021 0.00075 0.00095 1.84558 R44 2.89094 0.00068 -0.00022 0.00037 0.00015 2.89109 R45 2.07474 -0.00006 -0.00007 -0.00043 -0.00050 2.07424 R46 2.07383 0.00023 0.00003 0.00111 0.00113 2.07497 R47 2.70093 0.00031 -0.00028 -0.00259 -0.00287 2.69806 R48 2.90591 -0.00129 0.00041 -0.00181 -0.00140 2.90452 R49 2.08429 -0.00014 0.00020 0.00105 0.00125 2.08554 R50 1.84601 -0.00030 0.00009 -0.00009 0.00000 1.84601 R51 2.85993 -0.00131 0.00029 -0.00350 -0.00321 2.85672 R52 2.07645 -0.00025 0.00007 -0.00014 -0.00008 2.07637 R53 2.06882 0.00038 -0.00016 0.00010 -0.00006 2.06876 R54 2.54352 0.00035 -0.00016 -0.00052 -0.00068 2.54284 R55 2.30347 -0.00041 0.00012 0.00025 0.00037 2.30384 R56 1.84624 -0.00015 0.00005 -0.00020 -0.00016 1.84609 R57 2.06537 0.00006 -0.00004 0.00010 0.00006 2.06543 R58 2.07060 0.00022 -0.00005 0.00048 0.00043 2.07103 R59 2.07162 0.00003 0.00008 0.00100 0.00108 2.07269 R60 2.07002 -0.00002 0.00005 0.00125 0.00131 2.07133 R61 2.07153 -0.00003 -0.00002 0.00000 -0.00002 2.07152 R62 2.06984 0.00025 -0.00008 0.00037 0.00029 2.07013 A1 1.89516 0.00017 -0.00029 0.00238 0.00203 1.89720 A2 1.96260 -0.00016 0.00017 0.00052 0.00067 1.96327 A3 1.89300 0.00028 -0.00048 -0.00558 -0.00606 1.88694 A4 1.89311 -0.00007 0.00091 0.00812 0.00903 1.90214 A5 1.87544 0.00001 -0.00047 -0.00632 -0.00679 1.86865 A6 1.94204 -0.00022 0.00012 0.00062 0.00075 1.94279 A7 2.15504 0.00078 -0.00058 -0.00395 -0.00445 2.15060 A8 1.99733 -0.00063 0.00066 0.00310 0.00385 2.00117 A9 2.12603 -0.00014 -0.00020 0.00010 -0.00033 2.12570 A10 2.01654 -0.00011 0.00073 0.00567 0.00610 2.02264 A11 2.14850 0.00155 -0.00283 -0.02465 -0.02740 2.12110 A12 2.11401 -0.00142 0.00223 0.02002 0.02237 2.13637 A13 2.12571 -0.00025 -0.00045 -0.00717 -0.00786 2.11786 A14 2.17143 -0.00098 0.00026 0.00380 0.00417 2.17561 A15 1.98548 0.00125 0.00015 0.00355 0.00381 1.98930 A16 2.04795 0.00071 -0.00011 0.00414 0.00380 2.05175 A17 2.20227 -0.00082 0.00044 -0.00086 -0.00070 2.20157 A18 2.04373 0.00180 -0.00043 0.00391 0.00337 2.04710 A19 2.03658 -0.00095 0.00000 -0.00198 -0.00208 2.03450 A20 2.04757 0.00061 -0.00038 -0.00253 -0.00312 2.04445 A21 2.09170 0.00154 -0.00005 0.00324 0.00317 2.09487 A22 2.07453 -0.00076 -0.00017 -0.00464 -0.00482 2.06971 A23 2.06015 -0.00087 0.00006 -0.00071 -0.00065 2.05950 A24 1.82967 -0.00034 0.00034 0.00055 0.00089 1.83057 A25 1.92567 -0.00028 0.00022 -0.00278 -0.00256 1.92311 A26 1.79931 0.00182 -0.00057 0.00272 0.00215 1.80146 A27 2.09508 0.00039 -0.00027 0.00494 0.00467 2.09975 A28 1.88434 -0.00074 -0.00018 -0.00462 -0.00480 1.87954 A29 1.90623 -0.00058 0.00039 -0.00100 -0.00061 1.90562 A30 1.85240 0.00004 -0.00026 0.00310 0.00284 1.85524 A31 1.89285 -0.00055 -0.00009 -0.00520 -0.00529 1.88756 A32 1.88548 0.00040 0.00000 0.00014 0.00013 1.88561 A33 1.92816 0.00013 0.00011 0.00038 0.00049 1.92865 A34 1.94942 -0.00016 0.00012 -0.00028 -0.00017 1.94925 A35 1.95144 0.00013 0.00010 0.00173 0.00183 1.95327 A36 1.94303 0.00030 -0.00022 -0.00019 -0.00041 1.94262 A37 1.89952 -0.00081 0.00055 -0.00175 -0.00120 1.89832 A38 1.89244 -0.00048 0.00029 -0.00348 -0.00320 1.88924 A39 1.89316 0.00035 -0.00024 0.00036 0.00011 1.89327 A40 1.91435 0.00017 0.00005 0.00383 0.00388 1.91823 A41 1.92140 0.00047 -0.00043 0.00123 0.00080 1.92221 A42 2.06083 0.00057 -0.00030 -0.00188 -0.00221 2.05862 A43 2.15012 -0.00031 0.00044 0.00558 0.00599 2.15611 A44 2.07146 -0.00026 -0.00010 -0.00327 -0.00338 2.06808 A45 2.11153 0.00006 0.00003 0.00169 0.00172 2.11324 A46 2.07615 -0.00008 0.00012 -0.00183 -0.00171 2.07444 A47 2.09550 0.00001 -0.00016 0.00012 -0.00005 2.09545 A48 2.07107 0.00012 0.00005 0.00049 0.00054 2.07161 A49 2.12194 0.00004 -0.00017 0.00019 0.00002 2.12196 A50 2.09017 -0.00017 0.00012 -0.00068 -0.00056 2.08961 A51 2.12914 -0.00016 -0.00006 -0.00111 -0.00117 2.12797 A52 2.07775 0.00002 0.00002 0.00030 0.00032 2.07807 A53 2.07628 0.00013 0.00004 0.00082 0.00086 2.07714 A54 2.07363 -0.00004 0.00009 0.00072 0.00082 2.07444 A55 2.08784 -0.00001 0.00011 -0.00035 -0.00024 2.08759 A56 2.12171 0.00005 -0.00020 -0.00037 -0.00057 2.12115 A57 2.10934 0.00027 -0.00001 0.00155 0.00155 2.11089 A58 2.09401 -0.00035 0.00025 -0.00088 -0.00064 2.09337 A59 2.07975 0.00008 -0.00024 -0.00074 -0.00100 2.07875 A60 2.19854 0.00045 -0.00533 -0.04624 -0.05158 2.14696 A61 2.03743 -0.00025 0.00239 0.01969 0.02208 2.05951 A62 2.04698 -0.00020 0.00295 0.02665 0.02959 2.07657 A63 2.16767 -0.00008 0.00132 0.01109 0.01241 2.18008 A64 2.10151 0.00054 -0.00250 -0.01827 -0.02077 2.08073 A65 2.01388 -0.00045 0.00117 0.00716 0.00833 2.02221 A66 1.86428 0.00049 -0.00012 0.00302 0.00297 1.86724 A67 1.90579 0.00036 -0.00214 -0.01506 -0.01726 1.88853 A68 1.93870 -0.00116 0.00065 0.00344 0.00393 1.94263 A69 1.92489 -0.00037 0.00306 0.02451 0.02763 1.95252 A70 1.86640 -0.00002 -0.00037 -0.00391 -0.00426 1.86214 A71 1.96112 0.00067 -0.00091 -0.01046 -0.01145 1.94967 A72 1.86492 -0.00004 -0.00100 -0.01266 -0.01366 1.85125 A73 1.97992 0.00109 -0.00053 -0.00444 -0.00500 1.97492 A74 1.90002 -0.00046 -0.00097 -0.00914 -0.01010 1.88992 A75 1.90531 -0.00038 0.00101 0.00598 0.00689 1.91220 A76 1.90213 0.00022 0.00173 0.01865 0.02043 1.92256 A77 1.89652 -0.00071 -0.00169 -0.01525 -0.01692 1.87960 A78 1.87728 0.00020 0.00050 0.00476 0.00536 1.88264 A79 1.87587 0.00231 0.00042 0.01953 0.01996 1.89583 A80 1.95965 -0.00038 -0.00050 -0.00132 -0.00185 1.95780 A81 1.89852 -0.00028 -0.00096 -0.00450 -0.00544 1.89308 A82 1.92677 -0.00185 0.00089 -0.00501 -0.00418 1.92259 A83 1.91261 -0.00039 0.00028 -0.00867 -0.00839 1.90422 A84 1.89005 0.00059 -0.00013 -0.00035 -0.00052 1.88954 A85 1.85287 -0.00025 0.00008 -0.00166 -0.00158 1.85129 A86 1.95720 -0.00238 0.00084 -0.01096 -0.01016 1.94705 A87 1.90836 0.00094 -0.00050 -0.00229 -0.00288 1.90548 A88 1.94865 0.00035 -0.00017 0.00544 0.00530 1.95395 A89 1.87898 0.00008 0.00028 -0.00698 -0.00678 1.87220 A90 1.90008 0.00141 -0.00052 0.01214 0.01165 1.91173 A91 1.86711 -0.00033 0.00005 0.00282 0.00289 1.87001 A92 1.96417 0.00038 0.00003 0.00368 0.00331 1.96748 A93 2.18790 -0.00200 0.00042 -0.00793 -0.00791 2.17999 A94 2.13073 0.00164 -0.00051 0.00569 0.00478 2.13551 A95 1.86271 -0.00015 0.00003 -0.00075 -0.00072 1.86198 A96 1.94115 -0.00026 -0.00012 -0.00393 -0.00405 1.93710 A97 1.91567 0.00027 0.00017 0.00405 0.00422 1.91988 A98 1.94423 0.00005 -0.00003 -0.00009 -0.00013 1.94411 A99 1.89581 -0.00005 0.00013 0.00059 0.00072 1.89653 A100 1.87957 0.00011 0.00004 0.00085 0.00089 1.88046 A101 1.88576 -0.00013 -0.00019 -0.00146 -0.00165 1.88411 A102 1.94333 -0.00001 0.00000 -0.00194 -0.00194 1.94139 A103 1.92571 -0.00019 0.00021 -0.00057 -0.00036 1.92535 A104 1.92709 0.00016 -0.00024 0.00093 0.00068 1.92777 A105 1.88597 0.00006 -0.00012 -0.00055 -0.00068 1.88530 A106 1.88992 -0.00005 -0.00010 0.00009 0.00000 1.88992 A107 1.89033 0.00002 0.00026 0.00213 0.00239 1.89272 D1 0.44295 -0.00038 -0.01545 -0.23023 -0.24566 0.19729 D2 -2.80212 -0.00028 -0.01690 -0.23827 -0.25519 -3.05731 D3 2.53794 -0.00044 -0.01440 -0.21815 -0.23253 2.30541 D4 -0.70713 -0.00035 -0.01585 -0.22619 -0.24206 -0.94919 D5 -1.59000 -0.00063 -0.01447 -0.22100 -0.23545 -1.82545 D6 1.44812 -0.00053 -0.01592 -0.22905 -0.24498 1.20313 D7 1.09021 -0.00002 -0.00167 -0.03581 -0.03748 1.05273 D8 -3.09459 -0.00007 -0.00148 -0.03493 -0.03642 -3.13101 D9 -1.00679 -0.00002 -0.00163 -0.03415 -0.03579 -1.04258 D10 -3.09680 0.00005 -0.00133 -0.02706 -0.02838 -3.12518 D11 -0.99842 0.00000 -0.00113 -0.02618 -0.02731 -1.02573 D12 1.08938 0.00005 -0.00128 -0.02541 -0.02668 1.06270 D13 -1.03742 -0.00011 -0.00126 -0.02939 -0.03065 -1.06807 D14 1.06096 -0.00016 -0.00107 -0.02851 -0.02958 1.03137 D15 -3.13443 -0.00011 -0.00122 -0.02774 -0.02895 3.11980 D16 1.04895 0.00018 -0.00074 -0.00319 -0.00392 1.04503 D17 -3.14012 0.00012 -0.00075 -0.00553 -0.00627 3.13679 D18 -1.05105 0.00014 -0.00046 -0.00265 -0.00310 -1.05415 D19 -0.99667 -0.00017 0.00011 0.00033 0.00043 -0.99624 D20 1.09744 -0.00023 0.00010 -0.00201 -0.00192 1.09552 D21 -3.09667 -0.00021 0.00040 0.00087 0.00125 -3.09542 D22 -3.06668 0.00003 -0.00078 -0.00601 -0.00679 -3.07347 D23 -0.97257 -0.00003 -0.00079 -0.00835 -0.00914 -0.98171 D24 1.11650 -0.00001 -0.00050 -0.00547 -0.00596 1.11054 D25 3.00904 -0.00001 -0.00535 -0.04236 -0.04780 2.96124 D26 -0.03574 -0.00016 -0.00692 -0.05566 -0.06245 -0.09819 D27 -0.02166 -0.00010 -0.00385 -0.03388 -0.03782 -0.05948 D28 -3.06644 -0.00024 -0.00541 -0.04719 -0.05247 -3.11891 D29 -3.02728 -0.00039 0.00282 0.00356 0.00637 -3.02091 D30 0.01275 -0.00023 0.00138 -0.00460 -0.00329 0.00946 D31 0.02576 0.00035 0.00276 0.04391 0.04661 0.07237 D32 -3.07778 -0.00014 0.00414 0.03775 0.04182 -3.03595 D33 3.07262 0.00067 0.00396 0.05426 0.05839 3.13101 D34 -0.03092 0.00018 0.00533 0.04809 0.05361 0.02269 D35 -1.02160 0.00013 -0.01387 -0.13395 -0.14788 -1.16948 D36 2.14429 0.00022 -0.01412 -0.13938 -0.15355 1.99074 D37 2.22205 -0.00010 -0.01540 -0.14703 -0.16238 2.05968 D38 -0.89525 -0.00001 -0.01565 -0.15245 -0.16804 -1.06329 D39 -0.02063 -0.00028 0.00072 -0.01485 -0.01401 -0.03464 D40 3.08666 0.00012 -0.00052 -0.00926 -0.00966 3.07700 D41 2.47810 0.00033 0.00448 0.03297 0.03745 2.51555 D42 -0.70654 0.00047 0.00565 0.04483 0.05050 -0.65603 D43 -0.62815 -0.00010 0.00577 0.02746 0.03321 -0.59494 D44 2.47039 0.00004 0.00693 0.03932 0.04626 2.51665 D45 0.01092 -0.00009 -0.00367 -0.02948 -0.03312 -0.02220 D46 3.11373 0.00080 -0.00331 0.00473 0.00144 3.11518 D47 -0.00696 0.00035 0.00263 0.03930 0.04183 0.03487 D48 -3.10991 -0.00060 0.00228 0.00510 0.00738 -3.10253 D49 0.42071 -0.00063 -0.00115 -0.02920 -0.03034 0.39037 D50 -3.08334 -0.00111 -0.00164 -0.03585 -0.03747 -3.12081 D51 -2.75591 0.00018 -0.00082 0.00171 0.00088 -2.75503 D52 0.02322 -0.00030 -0.00130 -0.00493 -0.00625 0.01697 D53 3.02577 -0.00055 0.00207 -0.01236 -0.01030 3.01547 D54 0.74687 -0.00060 0.00202 -0.01712 -0.01511 0.73177 D55 -1.28689 -0.00078 0.00177 -0.01617 -0.01440 -1.30130 D56 0.24370 -0.00009 0.00260 -0.00496 -0.00235 0.24135 D57 -2.03520 -0.00014 0.00255 -0.00972 -0.00716 -2.04235 D58 2.21423 -0.00032 0.00230 -0.00877 -0.00646 2.20777 D59 -1.13334 -0.00004 0.00364 0.03482 0.03845 -1.09489 D60 0.95243 0.00006 0.00356 0.03402 0.03756 0.99000 D61 3.04242 -0.00013 0.00352 0.03246 0.03598 3.07839 D62 1.65233 -0.00001 0.00314 0.02913 0.03228 1.68462 D63 -2.54507 0.00008 0.00306 0.02833 0.03140 -2.51367 D64 -0.45509 -0.00010 0.00303 0.02678 0.02981 -0.42528 D65 -3.09315 0.00004 -0.00040 -0.00459 -0.00499 -3.09814 D66 -1.02123 -0.00006 -0.00045 -0.00515 -0.00560 -1.02683 D67 1.09699 0.00001 -0.00039 -0.00601 -0.00640 1.09058 D68 -1.16296 0.00018 -0.00034 -0.00451 -0.00484 -1.16781 D69 0.90896 0.00008 -0.00039 -0.00506 -0.00545 0.90350 D70 3.02717 0.00015 -0.00033 -0.00593 -0.00626 3.02092 D71 1.14250 -0.00031 -0.00053 -0.00236 -0.00289 1.13962 D72 -3.06876 -0.00041 -0.00058 -0.00291 -0.00350 -3.07226 D73 -0.95055 -0.00035 -0.00052 -0.00378 -0.00430 -0.95485 D74 3.12181 0.00006 0.00065 0.00650 0.00711 3.12891 D75 -0.02396 0.00005 0.00013 -0.00018 -0.00008 -0.02403 D76 0.02128 -0.00007 -0.00048 -0.00504 -0.00551 0.01577 D77 -3.12449 -0.00009 -0.00100 -0.01171 -0.01269 -3.13718 D78 -3.10776 -0.00007 -0.00109 -0.00777 -0.00888 -3.11664 D79 0.01941 -0.00006 -0.00156 -0.01325 -0.01483 0.00459 D80 -0.00946 0.00010 0.00008 0.00419 0.00426 -0.00520 D81 3.11771 0.00011 -0.00039 -0.00128 -0.00168 3.11603 D82 -0.01657 -0.00001 0.00051 0.00248 0.00299 -0.01359 D83 3.12353 0.00001 0.00032 0.00076 0.00108 3.12461 D84 3.12924 0.00001 0.00104 0.00923 0.01026 3.13950 D85 -0.01385 0.00002 0.00084 0.00751 0.00835 -0.00549 D86 -0.00012 0.00006 -0.00015 0.00099 0.00085 0.00072 D87 -3.13603 -0.00004 -0.00010 -0.00226 -0.00235 -3.13838 D88 -3.14025 0.00004 0.00004 0.00267 0.00272 -3.13753 D89 0.00703 -0.00005 0.00009 -0.00057 -0.00048 0.00655 D90 0.01161 -0.00003 -0.00024 -0.00182 -0.00206 0.00955 D91 -3.12535 -0.00010 -0.00036 -0.00445 -0.00481 -3.13016 D92 -3.13567 0.00006 -0.00029 0.00142 0.00114 -3.13453 D93 0.01056 -0.00001 -0.00041 -0.00120 -0.00162 0.00894 D94 -0.00659 -0.00005 0.00028 -0.00083 -0.00056 -0.00715 D95 -3.13388 -0.00006 0.00074 0.00460 0.00533 -3.12855 D96 3.13028 0.00002 0.00040 0.00185 0.00224 3.13252 D97 0.00299 0.00001 0.00086 0.00728 0.00814 0.01112 D98 3.11717 -0.00014 -0.00010 -0.00828 -0.00837 3.10880 D99 -0.00694 -0.00036 0.00096 -0.00700 -0.00606 -0.01300 D100 -0.04884 -0.00024 0.00015 -0.00292 -0.00276 -0.05159 D101 3.11024 -0.00046 0.00121 -0.00164 -0.00045 3.10979 D102 -2.11548 -0.00036 -0.00847 -0.07078 -0.07923 -2.19471 D103 -0.03403 -0.00033 -0.00605 -0.04807 -0.05413 -0.08816 D104 2.13836 -0.00001 -0.00830 -0.06966 -0.07794 2.06042 D105 1.00942 -0.00014 -0.00950 -0.07224 -0.08174 0.92768 D106 3.09088 -0.00011 -0.00708 -0.04953 -0.05664 3.03424 D107 -1.01992 0.00021 -0.00933 -0.07112 -0.08045 -1.10037 D108 2.79266 -0.00038 0.03221 0.29930 0.33168 3.12434 D109 -1.44706 0.00021 0.03260 0.30825 0.34082 -1.10624 D110 0.63346 0.00038 0.03361 0.31308 0.34657 0.98003 D111 3.03930 -0.00080 -0.01079 -0.22964 -0.24044 2.79886 D112 -1.12292 -0.00012 -0.00962 -0.21533 -0.22495 -1.34787 D113 0.92171 -0.00035 -0.00900 -0.21144 -0.22042 0.70128 D114 1.01127 -0.00076 -0.01077 -0.23280 -0.24359 0.76768 D115 3.13223 -0.00008 -0.00961 -0.21849 -0.22810 2.90414 D116 -1.10633 -0.00031 -0.00898 -0.21460 -0.22357 -1.32990 D117 -1.10314 -0.00069 -0.01377 -0.25424 -0.26802 -1.37116 D118 1.01783 -0.00002 -0.01260 -0.23993 -0.25252 0.76530 D119 3.06245 -0.00025 -0.01198 -0.23604 -0.24800 2.81446 D120 1.09716 0.00072 -0.01378 -0.15962 -0.17345 0.92371 D121 -3.06383 -0.00026 -0.01270 -0.15351 -0.16624 3.05311 D122 -0.97228 0.00005 -0.01383 -0.15778 -0.17163 -1.14391 D123 -1.02262 0.00042 -0.01343 -0.15837 -0.17183 -1.19446 D124 1.09956 -0.00056 -0.01235 -0.15226 -0.16462 0.93494 D125 -3.09206 -0.00025 -0.01348 -0.15652 -0.17001 3.02111 D126 -3.06351 0.00045 -0.01406 -0.16587 -0.17989 3.03978 D127 -0.94132 -0.00053 -0.01299 -0.15977 -0.17268 -1.11400 D128 1.15024 -0.00022 -0.01411 -0.16403 -0.17807 0.97216 D129 -3.09490 -0.00019 -0.00231 -0.01300 -0.01529 -3.11019 D130 1.04569 -0.00008 -0.00251 -0.02089 -0.02339 1.02229 D131 -1.03456 0.00058 -0.00306 -0.01196 -0.01506 -1.04962 D132 3.12331 0.00015 -0.00810 0.12968 0.12158 -3.03830 D133 -1.07714 -0.00062 -0.00756 0.11251 0.10498 -0.97216 D134 0.98552 -0.00021 -0.00791 0.11786 0.10996 1.09548 D135 -1.06705 0.00156 -0.00729 0.15014 0.14281 -0.92423 D136 1.01568 0.00078 -0.00675 0.13297 0.12622 1.14190 D137 3.07835 0.00119 -0.00711 0.13831 0.13119 -3.07364 D138 1.02683 0.00034 -0.00650 0.13633 0.12982 1.15665 D139 3.10957 -0.00044 -0.00596 0.11916 0.11322 -3.06040 D140 -1.11096 -0.00003 -0.00631 0.12451 0.11820 -0.99276 D141 -2.82470 0.00046 0.00044 0.07339 0.07381 -2.75089 D142 0.34622 -0.00038 0.00487 0.01798 0.02294 0.36916 D143 1.35860 0.00068 0.00037 0.08746 0.08775 1.44635 D144 -1.75367 -0.00016 0.00480 0.03206 0.03688 -1.71679 D145 -0.65959 0.00029 0.00043 0.08158 0.08196 -0.57763 D146 2.51133 -0.00054 0.00486 0.02618 0.03109 2.54242 D147 -3.09951 -0.00038 0.00237 -0.02435 -0.02215 -3.12166 D148 0.01385 0.00035 -0.00189 0.02872 0.02699 0.04085 Item Value Threshold Converged? Maximum Force 0.002379 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 1.938316 0.001800 NO RMS Displacement 0.318953 0.001200 NO Predicted change in Energy=-1.178302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.734246 -3.345358 0.765814 2 6 0 1.345229 -2.023165 0.312317 3 6 0 0.669131 -0.786729 0.403793 4 6 0 1.452578 0.366353 0.154435 5 7 0 2.734620 0.269507 -0.228904 6 6 0 3.258119 -0.952606 -0.327961 7 7 0 2.634246 -2.099290 -0.058408 8 7 0 4.587193 -1.048937 -0.759954 9 16 0 5.651671 0.302419 -0.591160 10 8 0 6.971652 -0.208061 -0.972922 11 8 0 5.455027 0.940525 0.710809 12 6 0 5.102319 1.423928 -1.888921 13 1 0 5.775769 2.283591 -1.856570 14 1 0 5.189562 0.905871 -2.845230 15 1 0 4.073903 1.710179 -1.674135 16 6 0 5.184417 -2.383697 -0.904804 17 1 0 5.226877 -2.906743 0.055782 18 1 0 4.570766 -2.970484 -1.591541 19 1 0 6.188651 -2.265794 -1.307226 20 6 0 0.975312 1.767087 0.322685 21 6 0 1.893860 2.725560 0.795290 22 6 0 1.521931 4.055250 0.962245 23 6 0 0.222591 4.431236 0.637322 24 6 0 -0.706959 3.519102 0.154534 25 6 0 -0.326234 2.186960 0.003196 26 1 0 -1.043822 1.474999 -0.384298 27 1 0 -1.707301 3.855465 -0.097202 28 9 0 -0.145101 5.720000 0.792839 29 1 0 2.218019 4.796817 1.340268 30 1 0 2.902433 2.408363 1.040004 31 6 0 -0.748658 -0.706798 0.841918 32 6 0 -1.762739 -1.199341 0.122028 33 6 0 -3.208567 -1.177817 0.542664 34 1 0 -3.578393 -2.225082 0.488034 35 8 0 -3.278341 -0.663406 1.855007 36 1 0 -4.226321 -0.648255 2.089378 37 6 0 -4.067017 -0.352228 -0.441011 38 6 0 -5.559850 -0.675494 -0.354227 39 8 0 -5.974495 -0.553141 1.006498 40 1 0 -6.920876 -0.794670 1.023580 41 6 0 -6.405434 0.243488 -1.250243 42 6 0 -7.885001 0.009660 -1.046599 43 8 0 -8.624031 0.409496 -2.097615 44 1 0 -9.557253 0.236434 -1.866323 45 8 0 -8.380485 -0.504616 -0.058512 46 1 0 -6.201534 1.290753 -0.987656 47 1 0 -6.158144 0.122448 -2.309799 48 1 0 -5.711809 -1.717082 -0.685860 49 1 0 -3.898085 0.712678 -0.235458 50 1 0 -3.741513 -0.552408 -1.470397 51 1 0 -1.553141 -1.673958 -0.839149 52 1 0 -0.964678 -0.208264 1.784578 53 1 0 -0.328045 -3.191365 0.960144 54 6 0 0.894458 -4.456248 -0.281818 55 1 0 1.950036 -4.649275 -0.489417 56 1 0 0.433192 -5.382173 0.080108 57 1 0 0.411609 -4.185722 -1.228755 58 6 0 1.387853 -3.741025 2.108020 59 1 0 1.213382 -2.977499 2.874846 60 1 0 0.969887 -4.687372 2.470491 61 1 0 2.469457 -3.864187 1.985485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730470 0.0520530 0.0431116 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3609.1434928352 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.16D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.019313 -0.001349 0.002553 Ang= -2.24 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.76798877 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000518039 0.002809344 0.001512953 2 6 -0.000594981 0.000878450 -0.000592461 3 6 0.002599163 0.001964081 -0.001061885 4 6 -0.000787686 -0.000287694 0.001095343 5 7 0.000360188 -0.001118269 -0.000055144 6 6 0.000387629 0.001883886 -0.000259209 7 7 0.000161168 -0.001136927 -0.000921746 8 7 0.000208256 -0.001191836 -0.000708291 9 16 -0.000002063 0.000405281 0.000583969 10 8 0.000659538 0.000443136 0.000090557 11 8 -0.001152512 -0.000091810 0.000506292 12 6 0.000213688 0.000194308 -0.000847749 13 1 0.000193643 0.000222832 0.000118044 14 1 -0.000054954 -0.000019312 0.000170559 15 1 0.000112873 -0.000243899 0.000245936 16 6 -0.000581263 0.000113083 -0.000418046 17 1 -0.000198458 0.000013772 0.000238673 18 1 0.000055279 0.000033540 0.000141817 19 1 0.000058226 -0.000007410 -0.000193239 20 6 0.000192816 0.000280279 0.000709393 21 6 0.000027876 0.000076445 -0.000937681 22 6 0.000126228 0.000084438 0.000088009 23 6 0.000279471 0.000016889 0.000419018 24 6 0.000146719 0.000070699 0.000254376 25 6 -0.000513427 -0.000285856 -0.000220509 26 1 0.000029242 0.000214954 0.000125803 27 1 -0.000043815 -0.000093268 0.000006743 28 9 -0.000212182 0.000026486 -0.000285888 29 1 0.000028142 0.000016872 0.000018685 30 1 -0.000290344 -0.000297004 0.000144443 31 6 -0.001914018 -0.002757476 0.002292019 32 6 -0.001034423 -0.000022233 -0.001198431 33 6 -0.003657956 -0.001045098 -0.000398183 34 1 0.001101866 0.002979086 0.001940155 35 8 0.006536971 0.000118697 -0.004364172 36 1 -0.001626269 -0.001547856 0.001479555 37 6 0.000637760 -0.003067687 -0.000766987 38 6 0.002538769 0.003543002 -0.001718612 39 8 -0.007439613 0.004885432 0.001699707 40 1 0.000476007 0.000608386 0.002075259 41 6 0.001418757 0.000943547 0.001925196 42 6 -0.004304087 -0.002590680 -0.002908374 43 8 0.001396308 0.001364072 0.000809565 44 1 0.000215013 -0.000272706 -0.000019123 45 8 0.004929256 -0.004581120 -0.000946971 46 1 0.000064805 -0.000187275 0.000106772 47 1 0.000201053 -0.000262790 0.000048955 48 1 -0.000505498 -0.000238161 0.000022575 49 1 -0.000469797 0.000390887 -0.000343990 50 1 0.000047173 -0.000448844 0.000923204 51 1 0.001638319 0.000049321 -0.000104297 52 1 0.000271580 -0.000260404 -0.000033554 53 1 -0.000183824 -0.001651081 0.000316583 54 6 0.000591164 -0.001264602 0.000607010 55 1 -0.000648718 0.000502494 0.000091491 56 1 -0.000370264 -0.000019687 -0.000062503 57 1 0.000189130 0.000009890 -0.000196141 58 6 -0.001285479 -0.000217647 -0.000934487 59 1 -0.000291394 -0.000102739 -0.000157281 60 1 0.000162460 -0.000051892 -0.000050612 61 1 0.000424528 0.000219676 -0.000103093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007439613 RMS 0.001446479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863347 RMS 0.001814473 Search for a local minimum. Step number 17 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 2.47D-03 DEPred=-1.18D-03 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.35D+00 DXMaxT set to 1.00D+00 ITU= -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72834. Iteration 1 RMS(Cart)= 0.20113543 RMS(Int)= 0.02074062 Iteration 2 RMS(Cart)= 0.04588073 RMS(Int)= 0.00091758 Iteration 3 RMS(Cart)= 0.00185709 RMS(Int)= 0.00001260 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00001246 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88278 -0.00145 -0.00211 0.00000 -0.00211 2.88067 R2 2.06140 0.00016 0.00028 0.00000 0.00028 2.06167 R3 2.90138 0.00028 -0.00061 0.00000 -0.00061 2.90077 R4 2.91855 0.00021 0.00065 0.00000 0.00065 2.91920 R5 2.66863 0.00250 0.00367 0.00000 0.00367 2.67230 R6 2.53871 -0.00042 -0.00167 0.00000 -0.00167 2.53704 R7 2.67619 0.00174 0.00367 0.00000 0.00367 2.67987 R8 2.80831 0.00067 -0.00445 0.00000 -0.00445 2.80386 R9 2.53531 -0.00031 -0.00159 0.00000 -0.00159 2.53372 R10 2.81445 0.00014 -0.00091 0.00000 -0.00091 2.81354 R11 2.51938 -0.00007 -0.00103 0.00000 -0.00103 2.51835 R12 2.51891 -0.00053 0.00093 0.00000 0.00092 2.51983 R13 2.64719 0.00045 0.00029 0.00000 0.00029 2.64749 R14 3.26642 0.00107 -0.00033 0.00000 -0.00033 3.26609 R15 2.77683 0.00061 0.00174 0.00000 0.00174 2.77857 R16 2.77003 -0.00060 0.00103 0.00000 0.00103 2.77106 R17 2.76506 -0.00057 0.00055 0.00000 0.00055 2.76561 R18 3.40348 -0.00023 -0.00157 0.00000 -0.00157 3.40191 R19 2.06457 0.00010 -0.00109 0.00000 -0.00109 2.06348 R20 2.06190 -0.00002 0.00051 0.00000 0.00051 2.06240 R21 2.05773 0.00016 0.00079 0.00000 0.00079 2.05852 R22 2.06846 -0.00015 -0.00009 0.00000 -0.00009 2.06837 R23 2.06361 -0.00011 -0.00119 0.00000 -0.00119 2.06242 R24 2.05653 -0.00012 -0.00013 0.00000 -0.00013 2.05640 R25 2.66294 -0.00052 -0.00160 0.00000 -0.00160 2.66135 R26 2.65397 -0.00020 0.00050 0.00000 0.00050 2.65447 R27 2.62820 0.00024 0.00112 0.00000 0.00112 2.62932 R28 2.05078 0.00005 0.00080 0.00000 0.00080 2.05158 R29 2.62884 0.00001 0.00032 0.00000 0.00032 2.62916 R30 2.05047 0.00002 -0.00019 0.00000 -0.00019 2.05028 R31 2.62470 0.00005 0.00157 0.00000 0.00158 2.62628 R32 2.54959 -0.00035 -0.00030 0.00000 -0.00030 2.54929 R33 2.63375 0.00036 -0.00035 0.00000 -0.00035 2.63340 R34 2.05033 0.00002 -0.00016 0.00000 -0.00016 2.05017 R35 2.04577 -0.00021 0.00090 0.00000 0.00090 2.04667 R36 2.52772 0.00120 0.00113 0.00000 0.00113 2.52885 R37 2.05608 -0.00002 0.00104 0.00000 0.00104 2.05712 R38 2.84579 0.00154 0.00545 0.00000 0.00545 2.85123 R39 2.06409 -0.00102 -0.00283 0.00000 -0.00283 2.06126 R40 2.10135 -0.00231 -0.00237 0.00000 -0.00237 2.09899 R41 2.66695 0.00048 0.00314 0.00000 0.00314 2.67008 R42 2.91909 0.00000 -0.00018 0.00000 -0.00018 2.91891 R43 1.84558 -0.00165 -0.00070 0.00000 -0.00070 1.84489 R44 2.89109 -0.00237 -0.00011 0.00000 -0.00011 2.89098 R45 2.07424 -0.00034 0.00036 0.00000 0.00036 2.07460 R46 2.07497 0.00026 -0.00083 0.00000 -0.00083 2.07414 R47 2.69806 -0.00058 0.00209 0.00000 0.00209 2.70015 R48 2.90452 0.00543 0.00102 0.00000 0.00102 2.90554 R49 2.08554 0.00017 -0.00091 0.00000 -0.00091 2.08463 R50 1.84601 -0.00082 0.00000 0.00000 0.00000 1.84601 R51 2.85672 0.00476 0.00234 0.00000 0.00234 2.85906 R52 2.07637 0.00006 0.00006 0.00000 0.00006 2.07643 R53 2.06876 0.00009 0.00004 0.00000 0.00004 2.06881 R54 2.54284 -0.00046 0.00049 0.00000 0.00049 2.54333 R55 2.30384 0.00062 -0.00027 0.00000 -0.00027 2.30357 R56 1.84609 0.00024 0.00011 0.00000 0.00011 1.84620 R57 2.06543 0.00075 -0.00004 0.00000 -0.00004 2.06539 R58 2.07103 -0.00005 -0.00031 0.00000 -0.00031 2.07072 R59 2.07269 -0.00003 -0.00078 0.00000 -0.00078 2.07191 R60 2.07133 -0.00032 -0.00095 0.00000 -0.00095 2.07037 R61 2.07152 0.00008 0.00001 0.00000 0.00001 2.07153 R62 2.07013 -0.00035 -0.00021 0.00000 -0.00021 2.06992 A1 1.89720 -0.00035 -0.00148 0.00000 -0.00147 1.89572 A2 1.96327 -0.00163 -0.00049 0.00000 -0.00049 1.96278 A3 1.88694 0.00217 0.00441 0.00000 0.00442 1.89135 A4 1.90214 0.00022 -0.00658 0.00000 -0.00658 1.89557 A5 1.86865 0.00048 0.00495 0.00000 0.00495 1.87360 A6 1.94279 -0.00078 -0.00055 0.00000 -0.00055 1.94224 A7 2.15060 0.00240 0.00324 0.00000 0.00322 2.15382 A8 2.00117 -0.00292 -0.00280 0.00000 -0.00282 1.99836 A9 2.12570 0.00064 0.00024 0.00000 0.00028 2.12598 A10 2.02264 -0.00161 -0.00445 0.00000 -0.00439 2.01825 A11 2.12110 0.00263 0.01996 0.00000 0.01994 2.14104 A12 2.13637 -0.00099 -0.01629 0.00000 -0.01631 2.12006 A13 2.11786 0.00021 0.00572 0.00000 0.00577 2.12362 A14 2.17561 0.00097 -0.00304 0.00000 -0.00306 2.17255 A15 1.98930 -0.00119 -0.00278 0.00000 -0.00280 1.98650 A16 2.05175 0.00070 -0.00277 0.00000 -0.00273 2.04902 A17 2.20157 -0.00013 0.00051 0.00000 0.00056 2.20213 A18 2.04710 -0.00029 -0.00246 0.00000 -0.00244 2.04466 A19 2.03450 0.00043 0.00151 0.00000 0.00154 2.03604 A20 2.04445 0.00023 0.00228 0.00000 0.00232 2.04677 A21 2.09487 -0.00026 -0.00231 0.00000 -0.00231 2.09256 A22 2.06971 0.00060 0.00351 0.00000 0.00351 2.07322 A23 2.05950 -0.00033 0.00048 0.00000 0.00048 2.05998 A24 1.83057 0.00003 -0.00065 0.00000 -0.00065 1.82992 A25 1.92311 0.00101 0.00186 0.00000 0.00186 1.92498 A26 1.80146 -0.00078 -0.00157 0.00000 -0.00157 1.79989 A27 2.09975 -0.00068 -0.00340 0.00000 -0.00340 2.09635 A28 1.87954 0.00063 0.00349 0.00000 0.00349 1.88303 A29 1.90562 -0.00024 0.00044 0.00000 0.00044 1.90607 A30 1.85524 -0.00031 -0.00207 0.00000 -0.00207 1.85317 A31 1.88756 0.00018 0.00386 0.00000 0.00386 1.89142 A32 1.88561 0.00049 -0.00010 0.00000 -0.00010 1.88551 A33 1.92865 0.00004 -0.00036 0.00000 -0.00036 1.92829 A34 1.94925 -0.00020 0.00012 0.00000 0.00012 1.94937 A35 1.95327 -0.00017 -0.00133 0.00000 -0.00133 1.95193 A36 1.94262 -0.00002 0.00030 0.00000 0.00030 1.94292 A37 1.89832 -0.00017 0.00088 0.00000 0.00088 1.89919 A38 1.88924 0.00022 0.00233 0.00000 0.00233 1.89157 A39 1.89327 0.00016 -0.00008 0.00000 -0.00008 1.89319 A40 1.91823 -0.00016 -0.00283 0.00000 -0.00283 1.91541 A41 1.92221 -0.00003 -0.00058 0.00000 -0.00058 1.92162 A42 2.05862 -0.00083 0.00161 0.00000 0.00162 2.06024 A43 2.15611 0.00068 -0.00436 0.00000 -0.00436 2.15175 A44 2.06808 0.00015 0.00246 0.00000 0.00246 2.07054 A45 2.11324 0.00004 -0.00125 0.00000 -0.00125 2.11199 A46 2.07444 -0.00001 0.00125 0.00000 0.00125 2.07569 A47 2.09545 -0.00003 0.00004 0.00000 0.00004 2.09549 A48 2.07161 0.00001 -0.00039 0.00000 -0.00039 2.07122 A49 2.12196 0.00002 -0.00001 0.00000 -0.00001 2.12194 A50 2.08961 -0.00003 0.00041 0.00000 0.00041 2.09002 A51 2.12797 -0.00012 0.00085 0.00000 0.00085 2.12882 A52 2.07807 0.00002 -0.00023 0.00000 -0.00023 2.07784 A53 2.07714 0.00010 -0.00063 0.00000 -0.00063 2.07651 A54 2.07444 -0.00001 -0.00059 0.00000 -0.00059 2.07385 A55 2.08759 0.00004 0.00018 0.00000 0.00018 2.08777 A56 2.12115 -0.00002 0.00041 0.00000 0.00041 2.12156 A57 2.11089 -0.00007 -0.00113 0.00000 -0.00113 2.10976 A58 2.09337 0.00005 0.00047 0.00000 0.00047 2.09384 A59 2.07875 0.00002 0.00073 0.00000 0.00073 2.07948 A60 2.14696 0.00429 0.03757 0.00000 0.03757 2.18453 A61 2.05951 -0.00180 -0.01608 0.00000 -0.01608 2.04343 A62 2.07657 -0.00249 -0.02155 0.00000 -0.02155 2.05502 A63 2.18008 -0.00018 -0.00904 0.00000 -0.00904 2.17104 A64 2.08073 0.00140 0.01513 0.00000 0.01513 2.09586 A65 2.02221 -0.00122 -0.00607 0.00000 -0.00607 2.01615 A66 1.86724 -0.00021 -0.00216 0.00000 -0.00217 1.86507 A67 1.88853 0.00458 0.01257 0.00000 0.01259 1.90112 A68 1.94263 0.00029 -0.00286 0.00000 -0.00283 1.93980 A69 1.95252 -0.00200 -0.02013 0.00000 -0.02014 1.93238 A70 1.86214 0.00149 0.00310 0.00000 0.00310 1.86524 A71 1.94967 -0.00410 0.00834 0.00000 0.00836 1.95802 A72 1.85125 -0.00234 0.00995 0.00000 0.00995 1.86120 A73 1.97492 -0.00661 0.00364 0.00000 0.00365 1.97857 A74 1.88992 0.00146 0.00736 0.00000 0.00735 1.89728 A75 1.91220 0.00241 -0.00502 0.00000 -0.00500 1.90720 A76 1.92256 0.00111 -0.01488 0.00000 -0.01489 1.90767 A77 1.87960 0.00308 0.01232 0.00000 0.01232 1.89192 A78 1.88264 -0.00124 -0.00390 0.00000 -0.00392 1.87872 A79 1.89583 -0.00779 -0.01454 0.00000 -0.01454 1.88129 A80 1.95780 -0.00040 0.00135 0.00000 0.00135 1.95915 A81 1.89308 0.00116 0.00396 0.00000 0.00396 1.89703 A82 1.92259 0.00717 0.00304 0.00000 0.00306 1.92565 A83 1.90422 0.00160 0.00611 0.00000 0.00611 1.91033 A84 1.88954 -0.00169 0.00038 0.00000 0.00038 1.88992 A85 1.85129 0.00171 0.00115 0.00000 0.00115 1.85244 A86 1.94705 0.01386 0.00740 0.00000 0.00740 1.95445 A87 1.90548 -0.00378 0.00210 0.00000 0.00212 1.90759 A88 1.95395 -0.00321 -0.00386 0.00000 -0.00386 1.95008 A89 1.87220 -0.00180 0.00494 0.00000 0.00495 1.87715 A90 1.91173 -0.00722 -0.00848 0.00000 -0.00849 1.90324 A91 1.87001 0.00173 -0.00211 0.00000 -0.00211 1.86789 A92 1.96748 -0.00365 -0.00241 0.00000 -0.00233 1.96514 A93 2.17999 0.00962 0.00576 0.00000 0.00584 2.18583 A94 2.13551 -0.00595 -0.00348 0.00000 -0.00341 2.13210 A95 1.86198 0.00046 0.00053 0.00000 0.00053 1.86251 A96 1.93710 -0.00049 0.00295 0.00000 0.00295 1.94005 A97 1.91988 0.00042 -0.00307 0.00000 -0.00307 1.91681 A98 1.94411 0.00011 0.00009 0.00000 0.00009 1.94420 A99 1.89653 -0.00013 -0.00052 0.00000 -0.00053 1.89600 A100 1.88046 0.00027 -0.00065 0.00000 -0.00065 1.87981 A101 1.88411 -0.00018 0.00120 0.00000 0.00120 1.88531 A102 1.94139 0.00004 0.00141 0.00000 0.00141 1.94280 A103 1.92535 -0.00022 0.00026 0.00000 0.00026 1.92561 A104 1.92777 0.00051 -0.00050 0.00000 -0.00050 1.92727 A105 1.88530 0.00001 0.00049 0.00000 0.00049 1.88579 A106 1.88992 -0.00027 0.00000 0.00000 0.00000 1.88992 A107 1.89272 -0.00008 -0.00174 0.00000 -0.00174 1.89098 D1 0.19729 0.00011 0.17892 0.00000 0.17892 0.37621 D2 -3.05731 0.00127 0.18587 0.00000 0.18587 -2.87144 D3 2.30541 -0.00090 0.16936 0.00000 0.16935 2.47476 D4 -0.94919 0.00026 0.17630 0.00000 0.17631 -0.77289 D5 -1.82545 -0.00143 0.17149 0.00000 0.17148 -1.65397 D6 1.20313 -0.00027 0.17843 0.00000 0.17843 1.38157 D7 1.05273 0.00084 0.02730 0.00000 0.02730 1.08003 D8 -3.13101 0.00064 0.02652 0.00000 0.02653 -3.10448 D9 -1.04258 0.00076 0.02606 0.00000 0.02607 -1.01651 D10 -3.12518 -0.00050 0.02067 0.00000 0.02067 -3.10451 D11 -1.02573 -0.00071 0.01989 0.00000 0.01989 -1.00584 D12 1.06270 -0.00059 0.01943 0.00000 0.01943 1.08213 D13 -1.06807 -0.00024 0.02232 0.00000 0.02232 -1.04575 D14 1.03137 -0.00044 0.02155 0.00000 0.02155 1.05292 D15 3.11980 -0.00033 0.02109 0.00000 0.02109 3.14089 D16 1.04503 0.00068 0.00286 0.00000 0.00286 1.04788 D17 3.13679 0.00056 0.00457 0.00000 0.00457 3.14136 D18 -1.05415 0.00065 0.00226 0.00000 0.00225 -1.05189 D19 -0.99624 -0.00027 -0.00031 0.00000 -0.00031 -0.99655 D20 1.09552 -0.00038 0.00140 0.00000 0.00140 1.09692 D21 -3.09542 -0.00030 -0.00091 0.00000 -0.00091 -3.09633 D22 -3.07347 -0.00039 0.00494 0.00000 0.00494 -3.06853 D23 -0.98171 -0.00050 0.00666 0.00000 0.00666 -0.97505 D24 1.11054 -0.00042 0.00434 0.00000 0.00434 1.11488 D25 2.96124 0.00129 0.03482 0.00000 0.03483 2.99607 D26 -0.09819 0.00091 0.04549 0.00000 0.04546 -0.05273 D27 -0.05948 0.00027 0.02754 0.00000 0.02756 -0.03192 D28 -3.11891 -0.00011 0.03821 0.00000 0.03819 -3.08072 D29 -3.02091 -0.00100 -0.00464 0.00000 -0.00463 -3.02554 D30 0.00946 0.00026 0.00240 0.00000 0.00241 0.01187 D31 0.07237 -0.00042 -0.03395 0.00000 -0.03394 0.03844 D32 -3.03595 -0.00006 -0.03046 0.00000 -0.03045 -3.06641 D33 3.13101 0.00015 -0.04253 0.00000 -0.04256 3.08845 D34 0.02269 0.00051 -0.03904 0.00000 -0.03908 -0.01639 D35 -1.16948 0.00191 0.10771 0.00000 0.10772 -1.06176 D36 1.99074 0.00110 0.11184 0.00000 0.11184 2.10258 D37 2.05968 0.00152 0.11827 0.00000 0.11826 2.17793 D38 -1.06329 0.00071 0.12239 0.00000 0.12238 -0.94091 D39 -0.03464 -0.00002 0.01020 0.00000 0.01018 -0.02446 D40 3.07700 -0.00030 0.00704 0.00000 0.00701 3.08402 D41 2.51555 -0.00017 -0.02728 0.00000 -0.02727 2.48828 D42 -0.65603 -0.00022 -0.03678 0.00000 -0.03679 -0.69282 D43 -0.59494 0.00014 -0.02419 0.00000 -0.02418 -0.61913 D44 2.51665 0.00009 -0.03369 0.00000 -0.03369 2.48296 D45 -0.02220 0.00055 0.02412 0.00000 0.02412 0.00192 D46 3.11518 -0.00028 -0.00105 0.00000 -0.00106 3.11412 D47 0.03487 -0.00068 -0.03047 0.00000 -0.03045 0.00442 D48 -3.10253 0.00015 -0.00538 0.00000 -0.00538 -3.10791 D49 0.39037 0.00050 0.02210 0.00000 0.02210 0.41247 D50 -3.12081 0.00046 0.02729 0.00000 0.02729 -3.09353 D51 -2.75503 -0.00025 -0.00064 0.00000 -0.00064 -2.75567 D52 0.01697 -0.00029 0.00455 0.00000 0.00455 0.02152 D53 3.01547 0.00001 0.00750 0.00000 0.00750 3.02298 D54 0.73177 0.00017 0.01100 0.00000 0.01100 0.74277 D55 -1.30130 0.00041 0.01049 0.00000 0.01049 -1.29080 D56 0.24135 -0.00014 0.00171 0.00000 0.00171 0.24306 D57 -2.04235 0.00002 0.00521 0.00000 0.00521 -2.03714 D58 2.20777 0.00026 0.00470 0.00000 0.00470 2.21247 D59 -1.09489 -0.00012 -0.02800 0.00000 -0.02800 -1.12290 D60 0.99000 -0.00005 -0.02736 0.00000 -0.02736 0.96264 D61 3.07839 -0.00006 -0.02620 0.00000 -0.02620 3.05219 D62 1.68462 -0.00015 -0.02351 0.00000 -0.02352 1.66110 D63 -2.51367 -0.00008 -0.02287 0.00000 -0.02287 -2.53654 D64 -0.42528 -0.00009 -0.02171 0.00000 -0.02172 -0.44699 D65 -3.09814 0.00012 0.00363 0.00000 0.00363 -3.09451 D66 -1.02683 0.00010 0.00408 0.00000 0.00408 -1.02275 D67 1.09058 0.00027 0.00466 0.00000 0.00466 1.09525 D68 -1.16781 0.00005 0.00353 0.00000 0.00353 -1.16428 D69 0.90350 0.00002 0.00397 0.00000 0.00397 0.90748 D70 3.02092 0.00020 0.00456 0.00000 0.00456 3.02547 D71 1.13962 -0.00053 0.00210 0.00000 0.00210 1.14172 D72 -3.07226 -0.00056 0.00255 0.00000 0.00255 -3.06971 D73 -0.95485 -0.00038 0.00313 0.00000 0.00313 -0.95171 D74 3.12891 0.00008 -0.00518 0.00000 -0.00517 3.12374 D75 -0.02403 0.00021 0.00005 0.00000 0.00006 -0.02397 D76 0.01577 0.00011 0.00401 0.00000 0.00401 0.01978 D77 -3.13718 0.00024 0.00924 0.00000 0.00924 -3.12794 D78 -3.11664 -0.00001 0.00647 0.00000 0.00647 -3.11017 D79 0.00459 0.00006 0.01080 0.00000 0.01080 0.01539 D80 -0.00520 -0.00007 -0.00310 0.00000 -0.00310 -0.00830 D81 3.11603 0.00000 0.00122 0.00000 0.00122 3.11725 D82 -0.01359 -0.00007 -0.00217 0.00000 -0.00217 -0.01576 D83 3.12461 0.00000 -0.00079 0.00000 -0.00079 3.12382 D84 3.13950 -0.00020 -0.00747 0.00000 -0.00747 3.13203 D85 -0.00549 -0.00014 -0.00608 0.00000 -0.00608 -0.01158 D86 0.00072 -0.00001 -0.00062 0.00000 -0.00062 0.00011 D87 -3.13838 0.00004 0.00171 0.00000 0.00171 -3.13667 D88 -3.13753 -0.00008 -0.00198 0.00000 -0.00198 -3.13951 D89 0.00655 -0.00002 0.00035 0.00000 0.00035 0.00690 D90 0.00955 0.00005 0.00150 0.00000 0.00150 0.01105 D91 -3.13016 0.00006 0.00350 0.00000 0.00350 -3.12666 D92 -3.13453 -0.00001 -0.00083 0.00000 -0.00083 -3.13536 D93 0.00894 0.00000 0.00118 0.00000 0.00118 0.01012 D94 -0.00715 -0.00001 0.00041 0.00000 0.00041 -0.00674 D95 -3.12855 -0.00008 -0.00388 0.00000 -0.00388 -3.13243 D96 3.13252 -0.00002 -0.00164 0.00000 -0.00163 3.13089 D97 0.01112 -0.00009 -0.00593 0.00000 -0.00593 0.00520 D98 3.10880 -0.00004 0.00609 0.00000 0.00609 3.11489 D99 -0.01300 -0.00004 0.00441 0.00000 0.00442 -0.00859 D100 -0.05159 0.00079 0.00201 0.00000 0.00200 -0.04959 D101 3.10979 0.00079 0.00033 0.00000 0.00033 3.11012 D102 -2.19471 0.00089 0.05771 0.00000 0.05770 -2.13701 D103 -0.08816 0.00092 0.03943 0.00000 0.03943 -0.04873 D104 2.06042 -0.00092 0.05677 0.00000 0.05677 2.11719 D105 0.92768 0.00092 0.05953 0.00000 0.05953 0.98722 D106 3.03424 0.00095 0.04125 0.00000 0.04126 3.07549 D107 -1.10037 -0.00089 0.05860 0.00000 0.05860 -1.04177 D108 3.12434 -0.00121 -0.24157 0.00000 -0.24160 2.88274 D109 -1.10624 0.00024 -0.24823 0.00000 -0.24823 -1.35447 D110 0.98003 -0.00205 -0.25242 0.00000 -0.25239 0.72764 D111 2.79886 0.00119 0.17512 0.00000 0.17513 2.97398 D112 -1.34787 -0.00073 0.16384 0.00000 0.16384 -1.18403 D113 0.70128 -0.00005 0.16054 0.00000 0.16054 0.86182 D114 0.76768 0.00042 0.17742 0.00000 0.17742 0.94510 D115 2.90414 -0.00151 0.16613 0.00000 0.16613 3.07027 D116 -1.32990 -0.00082 0.16284 0.00000 0.16283 -1.16706 D117 -1.37116 0.00441 0.19521 0.00000 0.19521 -1.17595 D118 0.76530 0.00249 0.18392 0.00000 0.18392 0.94923 D119 2.81446 0.00317 0.18063 0.00000 0.18062 2.99508 D120 0.92371 -0.00263 0.12633 0.00000 0.12634 1.05005 D121 3.05311 0.00077 0.12108 0.00000 0.12108 -3.10899 D122 -1.14391 -0.00081 0.12501 0.00000 0.12501 -1.01890 D123 -1.19446 -0.00075 0.12515 0.00000 0.12516 -1.06930 D124 0.93494 0.00265 0.11990 0.00000 0.11990 1.05484 D125 3.02111 0.00107 0.12383 0.00000 0.12383 -3.13825 D126 3.03978 -0.00164 0.13102 0.00000 0.13102 -3.11238 D127 -1.11400 0.00175 0.12577 0.00000 0.12576 -0.98824 D128 0.97216 0.00017 0.12970 0.00000 0.12969 1.10185 D129 -3.11019 -0.00071 0.01114 0.00000 0.01113 -3.09906 D130 1.02229 0.00032 0.01704 0.00000 0.01704 1.03933 D131 -1.04962 -0.00287 0.01097 0.00000 0.01098 -1.03864 D132 -3.03830 -0.00187 -0.08855 0.00000 -0.08855 -3.12685 D133 -0.97216 0.00193 -0.07646 0.00000 -0.07647 -1.04863 D134 1.09548 -0.00034 -0.08009 0.00000 -0.08009 1.01539 D135 -0.92423 -0.00707 -0.10402 0.00000 -0.10401 -1.02825 D136 1.14190 -0.00326 -0.09193 0.00000 -0.09193 1.04997 D137 -3.07364 -0.00553 -0.09555 0.00000 -0.09555 3.11399 D138 1.15665 -0.00196 -0.09455 0.00000 -0.09455 1.06210 D139 -3.06040 0.00185 -0.08246 0.00000 -0.08246 3.14032 D140 -0.99276 -0.00043 -0.08609 0.00000 -0.08609 -1.07885 D141 -2.75089 -0.00055 -0.05376 0.00000 -0.05375 -2.80465 D142 0.36916 0.00048 -0.01671 0.00000 -0.01672 0.35243 D143 1.44635 -0.00286 -0.06391 0.00000 -0.06389 1.38246 D144 -1.71679 -0.00182 -0.02686 0.00000 -0.02686 -1.74365 D145 -0.57763 -0.00017 -0.05969 0.00000 -0.05969 -0.63731 D146 2.54242 0.00087 -0.02265 0.00000 -0.02266 2.51977 D147 -3.12166 0.00061 0.01613 0.00000 0.01616 -3.10550 D148 0.04085 -0.00062 -0.01966 0.00000 -0.01969 0.02115 Item Value Threshold Converged? Maximum Force 0.013863 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 1.384176 0.001800 NO RMS Displacement 0.232823 0.001200 NO Predicted change in Energy=-6.857134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.739687 -3.372616 0.620592 2 6 0 1.360306 -2.037006 0.227242 3 6 0 0.674933 -0.803369 0.317504 4 6 0 1.461226 0.353798 0.085585 5 7 0 2.758499 0.269354 -0.242530 6 6 0 3.294537 -0.948532 -0.315885 7 7 0 2.661954 -2.101443 -0.095213 8 7 0 4.641435 -1.032610 -0.692138 9 16 0 5.689324 0.320488 -0.450838 10 8 0 7.026401 -0.173745 -0.794693 11 8 0 5.444424 0.924833 0.859358 12 6 0 5.176446 1.469469 -1.738305 13 1 0 5.844409 2.329898 -1.661947 14 1 0 5.295799 0.977977 -2.705411 15 1 0 4.139944 1.746440 -1.549712 16 6 0 5.252533 -2.361301 -0.844096 17 1 0 5.282372 -2.897077 0.109875 18 1 0 4.657370 -2.943894 -1.549425 19 1 0 6.263667 -2.232372 -1.225107 20 6 0 0.964845 1.750992 0.220359 21 6 0 1.842303 2.717240 0.749329 22 6 0 1.449777 4.045424 0.882675 23 6 0 0.173810 4.409625 0.464387 24 6 0 -0.713326 3.488326 -0.079349 25 6 0 -0.313566 2.158412 -0.195346 26 1 0 -0.997582 1.437678 -0.626237 27 1 0 -1.694363 3.816850 -0.405926 28 9 0 -0.212653 5.696486 0.584830 29 1 0 2.112393 4.794141 1.303992 30 1 0 2.836086 2.410000 1.060193 31 6 0 -0.742351 -0.703898 0.745165 32 6 0 -1.778663 -1.271173 0.116627 33 6 0 -3.210218 -1.186007 0.585563 34 1 0 -3.566273 -2.228905 0.724582 35 8 0 -3.250932 -0.476929 1.807027 36 1 0 -4.184143 -0.232929 1.957648 37 6 0 -4.112124 -0.544279 -0.491754 38 6 0 -5.604656 -0.642716 -0.170715 39 8 0 -5.830909 0.036362 1.065931 40 1 0 -6.780351 -0.074917 1.267038 41 6 0 -6.480038 -0.037538 -1.280446 42 6 0 -7.953606 -0.119654 -0.947482 43 8 0 -8.737215 0.008805 -2.034142 44 1 0 -9.661533 -0.023044 -1.719360 45 8 0 -8.414721 -0.267958 0.171147 46 1 0 -6.226911 1.024540 -1.404029 47 1 0 -6.304234 -0.523318 -2.245652 48 1 0 -5.873003 -1.706966 -0.059900 49 1 0 -3.833300 0.511938 -0.600833 50 1 0 -3.931871 -1.037179 -1.455734 51 1 0 -1.615101 -1.855542 -0.789762 52 1 0 -0.952320 -0.104332 1.629157 53 1 0 -0.346447 -3.273620 0.592796 54 6 0 1.152040 -4.511310 -0.322614 55 1 0 2.232890 -4.671715 -0.298409 56 1 0 0.653465 -5.440254 -0.023924 57 1 0 0.870411 -4.293496 -1.359604 58 6 0 1.136768 -3.682594 2.080924 59 1 0 0.777816 -2.905496 2.764738 60 1 0 0.705785 -4.639390 2.397883 61 1 0 2.226138 -3.747018 2.175390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1768343 0.0517155 0.0428057 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3608.1814342981 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.21D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005376 -0.000295 0.000652 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014141 0.001044 -0.001886 Ang= 1.64 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) = -1968.77078907 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000565709 0.000778621 0.000568132 2 6 -0.000760680 0.000275630 -0.000517702 3 6 0.001084242 0.000276068 -0.000203597 4 6 0.000482690 0.001108864 0.000429323 5 7 0.000487459 -0.000392078 -0.000715029 6 6 -0.000852065 -0.000460086 -0.000468559 7 7 -0.000003345 0.000401796 0.000209928 8 7 0.000097281 -0.000815236 -0.001305619 9 16 -0.001123471 0.000784423 0.000211390 10 8 0.001188046 -0.000077882 0.000151953 11 8 -0.000566727 -0.000634439 0.000300224 12 6 0.000302481 -0.000229793 -0.000322421 13 1 -0.000000944 0.000249816 0.000550580 14 1 -0.000097816 0.000321752 0.000007291 15 1 -0.000370623 -0.000063976 0.000172164 16 6 -0.000155862 0.000840162 -0.000127476 17 1 -0.000088386 0.000102623 0.000047036 18 1 0.000337734 -0.000309598 0.000191746 19 1 0.000125432 -0.000011046 0.000207003 20 6 0.000433980 -0.000507052 0.000292519 21 6 0.000043700 -0.000051716 -0.000274780 22 6 0.000219577 -0.000123626 -0.000226205 23 6 0.000110997 -0.000234034 0.000073847 24 6 -0.000051825 0.000233308 0.000551614 25 6 -0.000437745 0.000540294 -0.000142275 26 1 -0.000085904 0.000136459 -0.000079534 27 1 0.000050422 -0.000004456 0.000008949 28 9 -0.000134871 0.000070405 -0.000221163 29 1 0.000037915 0.000002088 0.000101196 30 1 0.000141138 -0.000231667 0.000028922 31 6 -0.000313655 -0.001043420 0.001603764 32 6 -0.000023937 -0.000063619 -0.000805811 33 6 -0.001381205 0.001318893 -0.000090462 34 1 0.000901882 0.000595263 0.000603393 35 8 0.000775793 -0.000328353 -0.000672800 36 1 -0.000428508 -0.000535668 -0.000182735 37 6 0.000511640 -0.001106305 0.000582580 38 6 -0.000305107 0.000678396 -0.000579045 39 8 0.000196228 -0.000009496 -0.000122361 40 1 -0.000168634 -0.000090147 0.000382940 41 6 0.000499488 0.000668732 0.000261376 42 6 0.000048432 0.000100838 0.000654587 43 8 -0.000056657 -0.000106470 -0.000072039 44 1 -0.000040451 -0.000014400 0.000007341 45 8 -0.000058356 -0.000180074 -0.000473282 46 1 0.000174065 -0.000228663 -0.000144421 47 1 -0.000285444 -0.000135593 -0.000096139 48 1 -0.000067267 -0.000002038 0.000064832 49 1 -0.000200413 0.000266449 -0.000101709 50 1 -0.000170502 -0.000256463 0.000029574 51 1 0.000603057 -0.000337401 0.000005772 52 1 -0.000053059 -0.000403983 0.000206399 53 1 -0.000330646 0.000011476 -0.000116776 54 6 0.000099654 -0.000676595 0.000185643 55 1 -0.000160114 0.000277174 0.000105453 56 1 -0.000179518 0.000010030 -0.000204929 57 1 0.000125707 -0.000096564 -0.000140290 58 6 -0.000637662 -0.000397685 -0.000373430 59 1 -0.000086271 0.000010403 -0.000032168 60 1 0.000070083 -0.000099538 0.000009701 61 1 -0.000037159 0.000199199 0.000005588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603764 RMS 0.000444859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025763 RMS 0.000401988 Search for a local minimum. Step number 18 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00234 0.00236 0.00325 0.00363 Eigenvalues --- 0.00459 0.00510 0.00533 0.00660 0.00803 Eigenvalues --- 0.00932 0.01146 0.01166 0.01373 0.01536 Eigenvalues --- 0.01566 0.01678 0.01957 0.02301 0.02431 Eigenvalues --- 0.02599 0.02642 0.02686 0.02720 0.02745 Eigenvalues --- 0.02770 0.02788 0.02803 0.02825 0.02844 Eigenvalues --- 0.02869 0.02883 0.02892 0.02906 0.02948 Eigenvalues --- 0.03170 0.03511 0.03838 0.03909 0.04174 Eigenvalues --- 0.04234 0.04297 0.04737 0.04846 0.04982 Eigenvalues --- 0.05180 0.05402 0.05441 0.05532 0.05544 Eigenvalues --- 0.05547 0.05759 0.05908 0.06109 0.06397 Eigenvalues --- 0.07576 0.07598 0.07866 0.07985 0.08360 Eigenvalues --- 0.09054 0.09336 0.09622 0.12016 0.12503 Eigenvalues --- 0.12881 0.15536 0.15857 0.15946 0.15970 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16010 0.16012 0.16037 0.16057 0.16078 Eigenvalues --- 0.16142 0.16434 0.16776 0.17655 0.17952 Eigenvalues --- 0.18453 0.19130 0.19772 0.20558 0.21785 Eigenvalues --- 0.21993 0.22020 0.22976 0.23357 0.23667 Eigenvalues --- 0.23983 0.24452 0.24625 0.24742 0.24902 Eigenvalues --- 0.24957 0.24997 0.24999 0.25008 0.25787 Eigenvalues --- 0.26799 0.26922 0.27544 0.27648 0.28031 Eigenvalues --- 0.28539 0.28695 0.28869 0.29599 0.30462 Eigenvalues --- 0.30755 0.31075 0.31698 0.31832 0.32006 Eigenvalues --- 0.32015 0.32035 0.32045 0.32056 0.32072 Eigenvalues --- 0.32093 0.32105 0.32127 0.32151 0.32162 Eigenvalues --- 0.32185 0.32261 0.32313 0.32343 0.32416 Eigenvalues --- 0.32582 0.33014 0.33193 0.33203 0.33396 Eigenvalues --- 0.33673 0.33949 0.34321 0.38500 0.43065 Eigenvalues --- 0.43895 0.44831 0.46310 0.46664 0.49392 Eigenvalues --- 0.50117 0.50251 0.51154 0.51865 0.53046 Eigenvalues --- 0.53479 0.54626 0.55074 0.56330 0.56357 Eigenvalues --- 0.56583 0.56983 0.57288 0.59554 0.59994 Eigenvalues --- 0.61167 0.67871 0.70940 0.73362 0.75883 Eigenvalues --- 0.78865 1.01608 RFO step: Lambda=-7.29999644D-04 EMin= 1.61056571D-03 Quartic linear search produced a step of 0.01915. Iteration 1 RMS(Cart)= 0.07586178 RMS(Int)= 0.00228000 Iteration 2 RMS(Cart)= 0.00364816 RMS(Int)= 0.00002232 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00002203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88067 -0.00015 0.00002 0.00121 0.00122 2.88189 R2 2.06167 -0.00029 0.00000 0.00007 0.00006 2.06174 R3 2.90077 0.00033 0.00000 0.00139 0.00139 2.90217 R4 2.91920 -0.00025 0.00000 -0.00126 -0.00126 2.91794 R5 2.67230 0.00170 -0.00003 0.00364 0.00361 2.67592 R6 2.53704 0.00006 0.00001 -0.00019 -0.00018 2.53685 R7 2.67987 0.00001 -0.00003 0.00110 0.00107 2.68094 R8 2.80386 0.00009 0.00003 0.00137 0.00140 2.80526 R9 2.53372 0.00042 0.00001 0.00156 0.00157 2.53529 R10 2.81354 0.00030 0.00001 0.00230 0.00231 2.81585 R11 2.51835 0.00047 0.00001 0.00072 0.00072 2.51907 R12 2.51983 -0.00056 -0.00001 -0.00013 -0.00014 2.51969 R13 2.64749 0.00038 0.00000 0.00015 0.00015 2.64764 R14 3.26609 0.00128 0.00000 0.00546 0.00546 3.27155 R15 2.77857 -0.00034 -0.00001 -0.00038 -0.00039 2.77818 R16 2.77106 -0.00120 -0.00001 -0.00205 -0.00206 2.76900 R17 2.76561 -0.00073 0.00000 -0.00087 -0.00087 2.76473 R18 3.40191 0.00002 0.00001 0.00062 0.00063 3.40254 R19 2.06348 0.00057 0.00001 0.00154 0.00155 2.06503 R20 2.06240 -0.00020 0.00000 -0.00100 -0.00101 2.06140 R21 2.05852 -0.00035 -0.00001 -0.00064 -0.00064 2.05787 R22 2.06837 0.00004 0.00000 0.00029 0.00029 2.06866 R23 2.06242 0.00017 0.00001 0.00026 0.00027 2.06269 R24 2.05640 -0.00004 0.00000 -0.00022 -0.00022 2.05619 R25 2.66135 -0.00038 0.00001 0.00077 0.00079 2.66213 R26 2.65447 -0.00063 0.00000 -0.00062 -0.00063 2.65384 R27 2.62932 0.00005 -0.00001 -0.00033 -0.00034 2.62898 R28 2.05158 -0.00026 -0.00001 -0.00103 -0.00104 2.05055 R29 2.62916 -0.00024 0.00000 0.00045 0.00044 2.62961 R30 2.05028 0.00007 0.00000 0.00017 0.00017 2.05045 R31 2.62628 -0.00046 -0.00001 -0.00099 -0.00101 2.62527 R32 2.54929 -0.00026 0.00000 -0.00001 0.00000 2.54929 R33 2.63340 0.00032 0.00000 0.00131 0.00132 2.63471 R34 2.05017 0.00004 0.00000 0.00007 0.00007 2.05024 R35 2.04667 -0.00004 -0.00001 -0.00011 -0.00012 2.04655 R36 2.52885 0.00046 -0.00001 0.00098 0.00097 2.52982 R37 2.05712 -0.00022 -0.00001 -0.00177 -0.00178 2.05534 R38 2.85123 -0.00012 -0.00004 -0.00109 -0.00113 2.85010 R39 2.06126 -0.00012 0.00002 0.00043 0.00045 2.06170 R40 2.09899 -0.00052 0.00002 -0.00266 -0.00265 2.09634 R41 2.67008 -0.00085 -0.00002 -0.00199 -0.00202 2.66807 R42 2.91891 0.00050 0.00000 0.00505 0.00505 2.92396 R43 1.84489 -0.00029 0.00000 0.00052 0.00053 1.84541 R44 2.89098 -0.00015 0.00000 -0.00069 -0.00069 2.89029 R45 2.07460 -0.00010 0.00000 -0.00072 -0.00072 2.07388 R46 2.07414 0.00028 0.00001 0.00091 0.00092 2.07506 R47 2.70015 0.00003 -0.00001 0.00096 0.00095 2.70109 R48 2.90554 0.00003 -0.00001 -0.00096 -0.00097 2.90457 R49 2.08463 -0.00006 0.00001 -0.00049 -0.00048 2.08415 R50 1.84601 -0.00027 0.00000 -0.00032 -0.00032 1.84569 R51 2.85906 -0.00010 -0.00002 -0.00069 -0.00071 2.85835 R52 2.07643 -0.00014 0.00000 -0.00063 -0.00063 2.07580 R53 2.06881 0.00030 0.00000 0.00110 0.00110 2.06991 R54 2.54333 0.00009 0.00000 0.00014 0.00013 2.54347 R55 2.30357 -0.00002 0.00000 0.00001 0.00001 2.30358 R56 1.84620 -0.00004 0.00000 -0.00005 -0.00005 1.84615 R57 2.06539 0.00027 0.00000 0.00053 0.00053 2.06591 R58 2.07072 0.00014 0.00000 0.00047 0.00047 2.07119 R59 2.07191 0.00005 0.00001 0.00019 0.00020 2.07211 R60 2.07037 -0.00007 0.00001 -0.00024 -0.00024 2.07014 R61 2.07153 0.00000 0.00000 -0.00023 -0.00023 2.07130 R62 2.06992 0.00013 0.00000 0.00040 0.00040 2.07032 A1 1.89572 0.00010 0.00001 0.00046 0.00045 1.89617 A2 1.96278 -0.00059 0.00000 -0.00270 -0.00269 1.96009 A3 1.89135 0.00067 -0.00003 0.00546 0.00542 1.89677 A4 1.89557 0.00004 0.00005 -0.00255 -0.00250 1.89306 A5 1.87360 0.00011 -0.00004 0.00320 0.00315 1.87675 A6 1.94224 -0.00028 0.00000 -0.00352 -0.00351 1.93874 A7 2.15382 0.00153 -0.00002 0.00287 0.00281 2.15663 A8 1.99836 -0.00156 0.00002 -0.00193 -0.00194 1.99641 A9 2.12598 0.00006 0.00000 0.00037 0.00035 2.12633 A10 2.01825 -0.00054 0.00003 -0.00071 -0.00069 2.01756 A11 2.14104 0.00203 -0.00014 0.00356 0.00338 2.14442 A12 2.12006 -0.00146 0.00012 -0.00161 -0.00154 2.11852 A13 2.12362 -0.00010 -0.00004 -0.00161 -0.00165 2.12197 A14 2.17255 -0.00053 0.00002 0.00217 0.00216 2.17471 A15 1.98650 0.00063 0.00002 -0.00017 -0.00019 1.98631 A16 2.04902 0.00070 0.00002 0.00283 0.00287 2.05189 A17 2.20213 -0.00063 0.00000 -0.00219 -0.00223 2.19990 A18 2.04466 0.00119 0.00002 0.00226 0.00223 2.04689 A19 2.03604 -0.00055 -0.00001 0.00037 0.00030 2.03634 A20 2.04677 0.00051 -0.00002 0.00129 0.00129 2.04806 A21 2.09256 0.00101 0.00002 -0.00105 -0.00114 2.09142 A22 2.07322 -0.00039 -0.00003 -0.00071 -0.00084 2.07238 A23 2.05998 -0.00069 0.00000 -0.00623 -0.00632 2.05365 A24 1.82992 -0.00023 0.00000 0.00220 0.00220 1.83212 A25 1.92498 0.00007 -0.00001 0.00311 0.00310 1.92808 A26 1.79989 0.00110 0.00001 -0.00074 -0.00073 1.79916 A27 2.09635 0.00010 0.00002 -0.00001 0.00000 2.09635 A28 1.88303 -0.00036 -0.00002 -0.00165 -0.00168 1.88136 A29 1.90607 -0.00048 0.00000 -0.00289 -0.00289 1.90317 A30 1.85317 -0.00005 0.00001 -0.00092 -0.00090 1.85227 A31 1.89142 -0.00035 -0.00003 -0.00402 -0.00404 1.88737 A32 1.88551 0.00041 0.00000 0.00266 0.00266 1.88817 A33 1.92829 0.00011 0.00000 0.00161 0.00160 1.92989 A34 1.94937 -0.00017 0.00000 -0.00286 -0.00286 1.94651 A35 1.95193 0.00005 0.00001 0.00326 0.00327 1.95520 A36 1.94292 0.00022 0.00000 0.00215 0.00215 1.94507 A37 1.89919 -0.00065 -0.00001 -0.00492 -0.00493 1.89426 A38 1.89157 -0.00029 -0.00002 -0.00137 -0.00139 1.89018 A39 1.89319 0.00030 0.00000 0.00198 0.00198 1.89518 A40 1.91541 0.00009 0.00002 0.00092 0.00094 1.91635 A41 1.92162 0.00034 0.00000 0.00120 0.00120 1.92282 A42 2.06024 0.00022 -0.00001 -0.00013 -0.00014 2.06010 A43 2.15175 -0.00008 0.00003 0.00216 0.00219 2.15394 A44 2.07054 -0.00013 -0.00002 -0.00194 -0.00196 2.06858 A45 2.11199 0.00005 0.00001 0.00062 0.00063 2.11262 A46 2.07569 -0.00005 -0.00001 -0.00050 -0.00051 2.07518 A47 2.09549 0.00000 0.00000 -0.00012 -0.00012 2.09536 A48 2.07122 0.00010 0.00000 0.00087 0.00087 2.07209 A49 2.12194 0.00004 0.00000 0.00003 0.00003 2.12197 A50 2.09002 -0.00013 0.00000 -0.00089 -0.00090 2.08912 A51 2.12882 -0.00015 -0.00001 -0.00091 -0.00092 2.12790 A52 2.07784 0.00002 0.00000 0.00007 0.00007 2.07792 A53 2.07651 0.00013 0.00000 0.00085 0.00085 2.07736 A54 2.07385 -0.00004 0.00000 -0.00027 -0.00027 2.07358 A55 2.08777 0.00001 0.00000 0.00070 0.00070 2.08847 A56 2.12156 0.00003 0.00000 -0.00042 -0.00043 2.12113 A57 2.10976 0.00017 0.00001 0.00166 0.00167 2.11143 A58 2.09384 -0.00025 0.00000 -0.00105 -0.00105 2.09278 A59 2.07948 0.00008 -0.00001 -0.00065 -0.00066 2.07882 A60 2.18453 0.00131 -0.00027 0.00210 0.00180 2.18633 A61 2.04343 -0.00059 0.00011 -0.00146 -0.00138 2.04205 A62 2.05502 -0.00072 0.00015 -0.00035 -0.00023 2.05479 A63 2.17104 -0.00017 0.00006 0.00005 0.00008 2.17113 A64 2.09586 0.00073 -0.00011 0.00271 0.00257 2.09844 A65 2.01615 -0.00056 0.00004 -0.00254 -0.00253 2.01362 A66 1.86507 0.00028 0.00002 0.00834 0.00836 1.87343 A67 1.90112 0.00134 -0.00009 0.01038 0.01029 1.91140 A68 1.93980 -0.00068 0.00002 -0.00286 -0.00282 1.93698 A69 1.93238 -0.00062 0.00014 -0.00709 -0.00702 1.92536 A70 1.86524 0.00040 -0.00002 -0.00069 -0.00074 1.86449 A71 1.95802 -0.00072 -0.00006 -0.00771 -0.00778 1.95025 A72 1.86120 -0.00118 -0.00007 -0.00709 -0.00716 1.85405 A73 1.97857 -0.00070 -0.00003 -0.00499 -0.00502 1.97355 A74 1.89728 -0.00010 -0.00005 -0.00367 -0.00372 1.89356 A75 1.90720 0.00034 0.00004 0.00409 0.00413 1.91133 A76 1.90767 0.00047 0.00011 0.00624 0.00634 1.91401 A77 1.89192 0.00013 -0.00009 -0.00211 -0.00219 1.88973 A78 1.87872 -0.00012 0.00003 0.00074 0.00077 1.87949 A79 1.88129 0.00026 0.00010 0.00322 0.00332 1.88461 A80 1.95915 -0.00023 -0.00001 -0.00262 -0.00263 1.95652 A81 1.89703 -0.00007 -0.00003 -0.00086 -0.00089 1.89614 A82 1.92565 -0.00016 -0.00002 -0.00170 -0.00172 1.92393 A83 1.91033 0.00008 -0.00004 0.00098 0.00094 1.91127 A84 1.88992 0.00013 0.00000 0.00104 0.00104 1.89096 A85 1.85244 0.00008 -0.00001 -0.00086 -0.00087 1.85157 A86 1.95445 0.00063 -0.00005 0.00186 0.00180 1.95626 A87 1.90759 0.00003 -0.00001 0.00365 0.00363 1.91123 A88 1.95008 -0.00026 0.00003 -0.00286 -0.00283 1.94725 A89 1.87715 -0.00019 -0.00003 0.00022 0.00017 1.87732 A90 1.90324 -0.00029 0.00006 -0.00197 -0.00191 1.90133 A91 1.86789 0.00005 0.00001 -0.00089 -0.00087 1.86702 A92 1.96514 -0.00030 0.00002 -0.00089 -0.00103 1.96411 A93 2.18583 0.00034 -0.00004 0.00037 0.00017 2.18600 A94 2.13210 -0.00004 0.00003 0.00097 0.00083 2.13294 A95 1.86251 0.00003 0.00000 -0.00008 -0.00009 1.86243 A96 1.94005 -0.00034 -0.00002 -0.00267 -0.00269 1.93735 A97 1.91681 0.00031 0.00002 0.00171 0.00174 1.91855 A98 1.94420 0.00007 0.00000 0.00129 0.00129 1.94549 A99 1.89600 -0.00006 0.00000 -0.00083 -0.00083 1.89517 A100 1.87981 0.00017 0.00000 0.00147 0.00147 1.88129 A101 1.88531 -0.00015 -0.00001 -0.00099 -0.00100 1.88431 A102 1.94280 0.00003 -0.00001 0.00109 0.00108 1.94388 A103 1.92561 -0.00019 0.00000 -0.00101 -0.00101 1.92461 A104 1.92727 0.00025 0.00000 -0.00010 -0.00010 1.92717 A105 1.88579 0.00003 0.00000 -0.00019 -0.00019 1.88560 A106 1.88992 -0.00013 0.00000 -0.00058 -0.00058 1.88934 A107 1.89098 0.00000 0.00001 0.00078 0.00080 1.89177 D1 0.37621 -0.00028 -0.00128 -0.10440 -0.10568 0.27053 D2 -2.87144 0.00004 -0.00133 -0.09062 -0.09194 -2.96338 D3 2.47476 -0.00054 -0.00121 -0.10899 -0.11020 2.36456 D4 -0.77289 -0.00022 -0.00126 -0.09521 -0.09647 -0.86935 D5 -1.65397 -0.00081 -0.00123 -0.11137 -0.11260 -1.76657 D6 1.38157 -0.00050 -0.00127 -0.09760 -0.09887 1.28270 D7 1.08003 0.00014 -0.00020 -0.02030 -0.02049 1.05954 D8 -3.10448 0.00005 -0.00019 -0.02193 -0.02212 -3.12660 D9 -1.01651 0.00011 -0.00019 -0.02122 -0.02140 -1.03791 D10 -3.10451 -0.00009 -0.00015 -0.02315 -0.02330 -3.12781 D11 -1.00584 -0.00017 -0.00014 -0.02479 -0.02493 -1.03076 D12 1.08213 -0.00012 -0.00014 -0.02407 -0.02421 1.05792 D13 -1.04575 -0.00010 -0.00016 -0.02289 -0.02305 -1.06880 D14 1.05292 -0.00019 -0.00015 -0.02452 -0.02468 1.02824 D15 3.14089 -0.00013 -0.00015 -0.02381 -0.02396 3.11693 D16 1.04788 0.00034 -0.00002 -0.00824 -0.00825 1.03963 D17 3.14136 0.00028 -0.00003 -0.00843 -0.00845 3.13291 D18 -1.05189 0.00032 -0.00002 -0.00816 -0.00817 -1.06006 D19 -0.99655 -0.00017 0.00000 -0.01333 -0.01333 -1.00988 D20 1.09692 -0.00024 -0.00001 -0.01351 -0.01353 1.08339 D21 -3.09633 -0.00020 0.00001 -0.01325 -0.01325 -3.10958 D22 -3.06853 -0.00012 -0.00004 -0.01019 -0.01022 -3.07875 D23 -0.97505 -0.00019 -0.00005 -0.01038 -0.01042 -0.98547 D24 1.11488 -0.00015 -0.00003 -0.01011 -0.01014 1.10474 D25 2.99607 0.00028 -0.00025 0.01927 0.01903 3.01511 D26 -0.05273 0.00010 -0.00033 0.00440 0.00407 -0.04866 D27 -0.03192 0.00003 -0.00020 0.00463 0.00442 -0.02749 D28 -3.08072 -0.00015 -0.00027 -0.01024 -0.01054 -3.09126 D29 -3.02554 -0.00053 0.00003 -0.02171 -0.02166 -3.04720 D30 0.01187 -0.00012 -0.00002 -0.00800 -0.00802 0.00385 D31 0.03844 0.00013 0.00024 0.00235 0.00259 0.04102 D32 -3.06641 -0.00013 0.00022 -0.01157 -0.01135 -3.07776 D33 3.08845 0.00050 0.00030 0.01732 0.01760 3.10605 D34 -0.01639 0.00024 0.00028 0.00340 0.00366 -0.01273 D35 -1.06176 0.00060 -0.00077 0.04565 0.04488 -1.01688 D36 2.10258 0.00047 -0.00080 0.02982 0.02903 2.13161 D37 2.17793 0.00036 -0.00085 0.02986 0.02900 2.20694 D38 -0.94091 0.00022 -0.00087 0.01403 0.01315 -0.92776 D39 -0.02446 -0.00020 -0.00007 -0.00555 -0.00563 -0.03009 D40 3.08402 0.00001 -0.00005 0.00704 0.00697 3.09098 D41 2.48828 0.00019 0.00019 0.01799 0.01819 2.50646 D42 -0.69282 0.00029 0.00026 0.02068 0.02095 -0.67187 D43 -0.61913 -0.00004 0.00017 0.00507 0.00524 -0.61389 D44 2.48296 0.00006 0.00024 0.00777 0.00801 2.49097 D45 0.00192 0.00010 -0.00017 0.00200 0.00184 0.00375 D46 3.11412 0.00052 0.00001 0.02057 0.02058 3.13470 D47 0.00442 0.00006 0.00022 0.00478 0.00500 0.00942 D48 -3.10791 -0.00039 0.00004 -0.01374 -0.01367 -3.12158 D49 0.41247 -0.00031 -0.00016 -0.01547 -0.01562 0.39685 D50 -3.09353 -0.00066 -0.00020 -0.04116 -0.04139 -3.13491 D51 -2.75567 0.00007 0.00000 0.00125 0.00129 -2.75438 D52 0.02152 -0.00029 -0.00003 -0.02443 -0.02447 -0.00295 D53 3.02298 -0.00038 -0.00005 -0.01332 -0.01336 3.00962 D54 0.74277 -0.00039 -0.00008 -0.01696 -0.01703 0.72574 D55 -1.29080 -0.00044 -0.00007 -0.01462 -0.01468 -1.30548 D56 0.24306 -0.00009 -0.00001 0.01104 0.01102 0.25409 D57 -2.03714 -0.00009 -0.00004 0.00741 0.00735 -2.02979 D58 2.21247 -0.00015 -0.00003 0.00975 0.00970 2.22217 D59 -1.12290 -0.00005 0.00020 0.00611 0.00630 -1.11660 D60 0.96264 0.00003 0.00020 0.00672 0.00690 0.96954 D61 3.05219 -0.00010 0.00019 0.00453 0.00471 3.05690 D62 1.66110 -0.00004 0.00017 -0.01804 -0.01786 1.64325 D63 -2.53654 0.00004 0.00016 -0.01743 -0.01726 -2.55380 D64 -0.44699 -0.00010 0.00016 -0.01962 -0.01945 -0.46644 D65 -3.09451 0.00006 -0.00003 -0.03193 -0.03195 -3.12646 D66 -1.02275 -0.00002 -0.00003 -0.03260 -0.03262 -1.05538 D67 1.09525 0.00008 -0.00003 -0.02946 -0.02949 1.06575 D68 -1.16428 0.00015 -0.00003 -0.03041 -0.03043 -1.19471 D69 0.90748 0.00007 -0.00003 -0.03108 -0.03110 0.87637 D70 3.02547 0.00016 -0.00003 -0.02794 -0.02797 2.99750 D71 1.14172 -0.00037 -0.00002 -0.03384 -0.03386 1.10786 D72 -3.06971 -0.00045 -0.00002 -0.03451 -0.03453 -3.10424 D73 -0.95171 -0.00035 -0.00002 -0.03137 -0.03140 -0.98311 D74 3.12374 0.00007 0.00004 0.00204 0.00207 3.12582 D75 -0.02397 0.00009 0.00000 0.00041 0.00040 -0.02357 D76 0.01978 -0.00002 -0.00003 -0.00062 -0.00065 0.01913 D77 -3.12794 0.00000 -0.00007 -0.00225 -0.00232 -3.13026 D78 -3.11017 -0.00005 -0.00005 -0.00252 -0.00257 -3.11274 D79 0.01539 -0.00003 -0.00008 -0.00527 -0.00535 0.01004 D80 -0.00830 0.00005 0.00002 0.00023 0.00025 -0.00806 D81 3.11725 0.00008 -0.00001 -0.00252 -0.00253 3.11473 D82 -0.01576 -0.00002 0.00002 0.00028 0.00030 -0.01546 D83 3.12382 0.00000 0.00001 0.00125 0.00125 3.12507 D84 3.13203 -0.00004 0.00005 0.00193 0.00199 3.13401 D85 -0.01158 -0.00002 0.00004 0.00290 0.00294 -0.00864 D86 0.00011 0.00003 0.00000 0.00043 0.00044 0.00054 D87 -3.13667 -0.00002 -0.00001 -0.00093 -0.00095 -3.13761 D88 -3.13951 0.00001 0.00001 -0.00052 -0.00050 -3.14001 D89 0.00690 -0.00004 0.00000 -0.00188 -0.00188 0.00502 D90 0.01105 -0.00001 -0.00001 -0.00082 -0.00083 0.01022 D91 -3.12666 -0.00005 -0.00003 -0.00364 -0.00366 -3.13032 D92 -3.13536 0.00004 0.00001 0.00054 0.00055 -3.13481 D93 0.01012 0.00000 -0.00001 -0.00227 -0.00228 0.00784 D94 -0.00674 -0.00004 0.00000 0.00048 0.00048 -0.00626 D95 -3.13243 -0.00006 0.00003 0.00321 0.00323 -3.12919 D96 3.13089 0.00001 0.00001 0.00335 0.00336 3.13425 D97 0.00520 -0.00002 0.00004 0.00608 0.00612 0.01132 D98 3.11489 -0.00008 -0.00004 0.00145 0.00141 3.11631 D99 -0.00859 -0.00022 -0.00003 -0.01313 -0.01318 -0.02176 D100 -0.04959 0.00006 -0.00001 0.01736 0.01736 -0.03223 D101 3.11012 -0.00008 0.00000 0.00278 0.00277 3.11289 D102 -2.13701 -0.00005 -0.00041 -0.05283 -0.05326 -2.19027 D103 -0.04873 0.00010 -0.00028 -0.05088 -0.05113 -0.09986 D104 2.11719 -0.00033 -0.00041 -0.05533 -0.05572 2.06146 D105 0.98722 0.00010 -0.00043 -0.03880 -0.03926 0.94796 D106 3.07549 0.00025 -0.00029 -0.03686 -0.03713 3.03836 D107 -1.04177 -0.00018 -0.00042 -0.04130 -0.04173 -1.08350 D108 2.88274 -0.00045 0.00173 -0.00823 -0.00650 2.87624 D109 -1.35447 0.00034 0.00177 0.00405 0.00578 -1.34869 D110 0.72764 -0.00005 0.00180 -0.00676 -0.00492 0.72272 D111 2.97398 -0.00025 -0.00125 -0.03461 -0.03587 2.93812 D112 -1.18403 -0.00019 -0.00117 -0.03260 -0.03377 -1.21780 D113 0.86182 -0.00020 -0.00115 -0.03151 -0.03265 0.82917 D114 0.94510 -0.00046 -0.00127 -0.04266 -0.04393 0.90117 D115 3.07027 -0.00041 -0.00119 -0.04066 -0.04183 3.02843 D116 -1.16706 -0.00041 -0.00116 -0.03956 -0.04072 -1.20778 D117 -1.17595 0.00048 -0.00139 -0.02875 -0.03015 -1.20609 D118 0.94923 0.00054 -0.00131 -0.02674 -0.02805 0.92118 D119 2.99508 0.00053 -0.00129 -0.02564 -0.02693 2.96815 D120 1.05005 -0.00001 -0.00090 -0.01829 -0.01920 1.03086 D121 -3.10899 -0.00018 -0.00086 -0.01988 -0.02075 -3.12975 D122 -1.01890 -0.00021 -0.00089 -0.02079 -0.02169 -1.04058 D123 -1.06930 0.00026 -0.00089 -0.01471 -0.01560 -1.08490 D124 1.05484 0.00009 -0.00086 -0.01630 -0.01716 1.03769 D125 -3.13825 0.00006 -0.00088 -0.01721 -0.01809 3.12685 D126 -3.11238 0.00007 -0.00094 -0.01785 -0.01878 -3.13117 D127 -0.98824 -0.00010 -0.00090 -0.01944 -0.02034 -1.00858 D128 1.10185 -0.00014 -0.00093 -0.02035 -0.02127 1.08058 D129 -3.09906 -0.00030 -0.00008 -0.00747 -0.00755 -3.10661 D130 1.03933 -0.00008 -0.00012 -0.00527 -0.00539 1.03394 D131 -1.03864 -0.00019 -0.00008 -0.00612 -0.00620 -1.04484 D132 -3.12685 -0.00033 0.00063 -0.03169 -0.03106 3.12528 D133 -1.04863 -0.00015 0.00055 -0.02786 -0.02731 -1.07594 D134 1.01539 -0.00023 0.00057 -0.02837 -0.02780 0.98758 D135 -1.02825 -0.00027 0.00074 -0.03052 -0.02978 -1.05802 D136 1.04997 -0.00009 0.00066 -0.02669 -0.02603 1.02395 D137 3.11399 -0.00016 0.00068 -0.02721 -0.02652 3.08747 D138 1.06210 -0.00018 0.00068 -0.02968 -0.02901 1.03309 D139 3.14032 0.00000 0.00059 -0.02585 -0.02526 3.11506 D140 -1.07885 -0.00008 0.00061 -0.02637 -0.02576 -1.10461 D141 -2.80465 0.00017 0.00038 -0.00674 -0.00636 -2.81100 D142 0.35243 -0.00013 0.00012 -0.03937 -0.03924 0.31319 D143 1.38246 -0.00012 0.00046 -0.01250 -0.01205 1.37041 D144 -1.74365 -0.00042 0.00019 -0.04512 -0.04493 -1.78858 D145 -0.63731 0.00007 0.00043 -0.01055 -0.01012 -0.64743 D146 2.51977 -0.00023 0.00016 -0.04317 -0.04301 2.47676 D147 -3.10550 -0.00016 -0.00011 -0.01714 -0.01726 -3.12276 D148 0.02115 0.00014 0.00014 0.01433 0.01447 0.03563 Item Value Threshold Converged? Maximum Force 0.002026 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.414699 0.001800 NO RMS Displacement 0.076671 0.001200 NO Predicted change in Energy=-4.129079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.717533 -3.371710 0.612391 2 6 0 1.346745 -2.033654 0.239003 3 6 0 0.668486 -0.794616 0.338523 4 6 0 1.460191 0.358372 0.100802 5 7 0 2.753510 0.263884 -0.243204 6 6 0 3.283567 -0.956766 -0.320894 7 7 0 2.645910 -2.105080 -0.091490 8 7 0 4.632302 -1.048921 -0.688883 9 16 0 5.683758 0.306091 -0.453199 10 8 0 7.024352 -0.196146 -0.765680 11 8 0 5.420040 0.939719 0.838869 12 6 0 5.197584 1.433257 -1.770433 13 1 0 5.846712 2.307347 -1.676963 14 1 0 5.364362 0.932211 -2.724937 15 1 0 4.150797 1.695447 -1.624258 16 6 0 5.247299 -2.380210 -0.792771 17 1 0 5.269976 -2.887377 0.177079 18 1 0 4.657020 -2.981906 -1.486287 19 1 0 6.260960 -2.259817 -1.169504 20 6 0 0.972736 1.760641 0.228798 21 6 0 1.864556 2.728349 0.731536 22 6 0 1.481185 4.059536 0.859597 23 6 0 0.199071 4.427308 0.463011 24 6 0 -0.702748 3.505496 -0.053669 25 6 0 -0.310999 2.172062 -0.164857 26 1 0 -1.006046 1.451453 -0.577771 27 1 0 -1.689801 3.834426 -0.361287 28 9 0 -0.178154 5.717232 0.579903 29 1 0 2.155857 4.809179 1.259836 30 1 0 2.861637 2.419063 1.027537 31 6 0 -0.749951 -0.684445 0.762295 32 6 0 -1.786270 -1.275475 0.154922 33 6 0 -3.217161 -1.175342 0.620988 34 1 0 -3.597207 -2.209976 0.746381 35 8 0 -3.265364 -0.483045 1.850544 36 1 0 -4.198934 -0.229934 1.984828 37 6 0 -4.103424 -0.499608 -0.452344 38 6 0 -5.599485 -0.624914 -0.160126 39 8 0 -5.853464 -0.018443 1.109027 40 1 0 -6.806652 -0.142338 1.282288 41 6 0 -6.458766 0.038940 -1.247967 42 6 0 -7.938662 -0.104850 -0.970289 43 8 0 -8.691198 0.093290 -2.068468 44 1 0 -9.623155 -0.001603 -1.791214 45 8 0 -8.427599 -0.386527 0.110251 46 1 0 -6.232177 1.112971 -1.289737 47 1 0 -6.241512 -0.372479 -2.239594 48 1 0 -5.861582 -1.695290 -0.115870 49 1 0 -3.826911 0.560584 -0.515018 50 1 0 -3.904609 -0.954687 -1.431703 51 1 0 -1.626837 -1.881440 -0.738209 52 1 0 -0.958554 -0.067581 1.633456 53 1 0 -0.363204 -3.240843 0.684603 54 6 0 1.006869 -4.462709 -0.429035 55 1 0 2.081733 -4.637814 -0.524772 56 1 0 0.525296 -5.400983 -0.130696 57 1 0 0.623237 -4.185261 -1.418068 58 6 0 1.230084 -3.786700 2.008579 59 1 0 0.970163 -3.040552 2.767366 60 1 0 0.786129 -4.743321 2.307220 61 1 0 2.319745 -3.899767 1.997667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1757448 0.0518141 0.0428136 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3606.8574585229 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.19D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002763 -0.000194 0.001374 Ang= -0.35 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77113268 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000511932 0.001459384 0.000412064 2 6 0.000470181 -0.000812067 -0.000170376 3 6 0.001122267 -0.000240349 -0.000687280 4 6 -0.000630979 -0.000279215 0.000582640 5 7 0.000404388 -0.000866239 -0.000308012 6 6 0.000908021 0.001935994 -0.000333864 7 7 -0.000198235 -0.000113226 -0.000231340 8 7 -0.000276867 -0.000434011 -0.000131024 9 16 0.000468372 -0.000103708 0.001166077 10 8 0.000141941 0.000119381 -0.000447382 11 8 -0.000443774 0.000240620 -0.000024042 12 6 -0.000063077 0.000278735 -0.000508420 13 1 0.000077615 -0.000019289 0.000009485 14 1 -0.000039860 -0.000217285 0.000142579 15 1 0.000072516 -0.000040660 0.000092727 16 6 -0.000051688 -0.000216510 -0.000276661 17 1 0.000019455 0.000004422 0.000099175 18 1 -0.000038889 0.000069689 -0.000030348 19 1 -0.000019974 -0.000027026 -0.000021648 20 6 0.000175307 0.000256972 0.000229820 21 6 0.000207129 -0.000084437 -0.000462069 22 6 0.000179577 -0.000198291 -0.000033229 23 6 -0.000028392 0.000085982 0.000106526 24 6 -0.000148714 0.000200793 -0.000072649 25 6 -0.000264510 0.000039437 -0.000094284 26 1 0.000074645 0.000084351 -0.000122641 27 1 -0.000071014 -0.000099867 0.000053063 28 9 -0.000163145 0.000034555 -0.000273500 29 1 0.000033520 0.000041024 0.000012389 30 1 -0.000219644 -0.000051689 0.000040592 31 6 -0.001571155 -0.000283637 0.000024754 32 6 0.000306045 0.000220936 0.000095729 33 6 -0.000272849 -0.000500926 -0.000120823 34 1 -0.000198757 0.000188106 -0.000077722 35 8 0.000474890 0.000176775 0.000772900 36 1 -0.000483639 0.000590885 -0.000632568 37 6 -0.000092476 -0.000413768 -0.000688506 38 6 -0.000014706 -0.000240728 0.000414156 39 8 0.000786586 -0.001088979 0.000043832 40 1 -0.000395367 0.000468072 -0.000335284 41 6 0.000566437 0.000168291 0.000892115 42 6 -0.001278782 -0.000268899 -0.003628354 43 8 0.000561006 -0.000054513 0.000959995 44 1 -0.000041982 -0.000025711 0.000044611 45 8 0.000030963 0.000564665 0.001815709 46 1 -0.000410027 0.000072668 0.000090168 47 1 0.000140508 -0.000154951 0.000011691 48 1 0.000132552 0.000147855 0.000177903 49 1 -0.000114925 0.000170649 0.000075659 50 1 0.000052663 0.000073216 0.000151637 51 1 0.000657588 -0.000118279 0.000214103 52 1 0.000432664 -0.000174439 0.000646441 53 1 -0.000483135 0.000413173 0.000111948 54 6 -0.000097450 -0.000806236 0.000397290 55 1 -0.000232428 0.000192801 0.000117462 56 1 -0.000169282 -0.000011497 -0.000018067 57 1 0.000102890 -0.000149956 -0.000047040 58 6 -0.000996419 -0.000230471 -0.000252215 59 1 0.000041070 -0.000016501 0.000068537 60 1 0.000090152 -0.000089837 -0.000022832 61 1 0.000269260 0.000133766 -0.000021601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003628354 RMS 0.000516484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421384 RMS 0.000418391 Search for a local minimum. Step number 19 out of a maximum of 327 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= -3.44D-04 DEPred=-4.13D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.6822D+00 1.0927D+00 Trust test= 8.32D-01 RLast= 3.64D-01 DXMaxT set to 1.09D+00 ITU= 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00226 0.00238 0.00249 0.00404 Eigenvalues --- 0.00494 0.00501 0.00541 0.00661 0.00774 Eigenvalues --- 0.00942 0.01153 0.01373 0.01484 0.01532 Eigenvalues --- 0.01652 0.01741 0.02070 0.02207 0.02431 Eigenvalues --- 0.02588 0.02681 0.02715 0.02740 0.02744 Eigenvalues --- 0.02780 0.02798 0.02823 0.02842 0.02869 Eigenvalues --- 0.02880 0.02891 0.02898 0.02945 0.02959 Eigenvalues --- 0.03170 0.03512 0.03883 0.03907 0.04177 Eigenvalues --- 0.04307 0.04582 0.04840 0.04897 0.05060 Eigenvalues --- 0.05208 0.05404 0.05434 0.05524 0.05535 Eigenvalues --- 0.05603 0.05743 0.05828 0.06106 0.06424 Eigenvalues --- 0.07571 0.07594 0.07899 0.08014 0.08304 Eigenvalues --- 0.09080 0.09363 0.09663 0.12026 0.12583 Eigenvalues --- 0.12907 0.15504 0.15794 0.15915 0.15946 Eigenvalues --- 0.15978 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16010 0.16018 0.16041 0.16071 0.16098 Eigenvalues --- 0.16124 0.16477 0.16774 0.17787 0.18061 Eigenvalues --- 0.18417 0.18974 0.19854 0.20557 0.21785 Eigenvalues --- 0.21994 0.22034 0.22984 0.23425 0.23649 Eigenvalues --- 0.23972 0.24448 0.24607 0.24745 0.24940 Eigenvalues --- 0.24975 0.24999 0.25004 0.25078 0.25852 Eigenvalues --- 0.26815 0.26911 0.27539 0.27782 0.28012 Eigenvalues --- 0.28510 0.28650 0.28890 0.29673 0.30512 Eigenvalues --- 0.30740 0.31092 0.31669 0.31841 0.32005 Eigenvalues --- 0.32032 0.32040 0.32049 0.32062 0.32074 Eigenvalues --- 0.32100 0.32103 0.32125 0.32157 0.32170 Eigenvalues --- 0.32184 0.32273 0.32317 0.32348 0.32414 Eigenvalues --- 0.32684 0.33181 0.33195 0.33276 0.33423 Eigenvalues --- 0.33699 0.33933 0.34363 0.38498 0.43254 Eigenvalues --- 0.44055 0.44746 0.46370 0.46812 0.49134 Eigenvalues --- 0.50107 0.50245 0.51303 0.52489 0.53072 Eigenvalues --- 0.53641 0.54471 0.55006 0.56324 0.56374 Eigenvalues --- 0.56663 0.56788 0.57288 0.59554 0.59851 Eigenvalues --- 0.61150 0.66276 0.70953 0.73180 0.75848 Eigenvalues --- 0.78892 1.01621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.48434179D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93526 0.06474 Iteration 1 RMS(Cart)= 0.12496715 RMS(Int)= 0.01140914 Iteration 2 RMS(Cart)= 0.03907257 RMS(Int)= 0.00076178 Iteration 3 RMS(Cart)= 0.00136058 RMS(Int)= 0.00013144 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00013144 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88189 -0.00089 -0.00008 -0.00073 -0.00081 2.88108 R2 2.06174 -0.00060 0.00000 -0.00212 -0.00212 2.05961 R3 2.90217 0.00040 -0.00009 0.00370 0.00361 2.90578 R4 2.91794 -0.00013 0.00008 -0.00333 -0.00325 2.91469 R5 2.67592 0.00051 -0.00023 0.00769 0.00747 2.68339 R6 2.53685 -0.00020 0.00001 0.00043 0.00044 2.53729 R7 2.68094 0.00000 -0.00007 0.00383 0.00378 2.68472 R8 2.80526 -0.00084 -0.00009 0.00207 0.00198 2.80724 R9 2.53529 -0.00080 -0.00010 0.00204 0.00193 2.53722 R10 2.81585 -0.00065 -0.00015 0.00349 0.00335 2.81920 R11 2.51907 -0.00042 -0.00005 0.00142 0.00135 2.52043 R12 2.51969 -0.00063 0.00001 -0.00017 -0.00017 2.51952 R13 2.64764 0.00011 -0.00001 0.00087 0.00086 2.64850 R14 3.27155 0.00042 -0.00035 0.00911 0.00876 3.28031 R15 2.77818 0.00021 0.00003 0.00061 0.00063 2.77882 R16 2.76900 -0.00008 0.00013 -0.00314 -0.00300 2.76600 R17 2.76473 -0.00010 0.00006 -0.00113 -0.00107 2.76366 R18 3.40254 -0.00015 -0.00004 -0.00050 -0.00054 3.40200 R19 2.06503 -0.00002 -0.00010 0.00199 0.00189 2.06691 R20 2.06140 0.00014 0.00007 -0.00148 -0.00141 2.05998 R21 2.05787 0.00008 0.00004 -0.00095 -0.00091 2.05696 R22 2.06866 -0.00004 -0.00002 0.00002 0.00001 2.06866 R23 2.06269 -0.00004 -0.00002 -0.00018 -0.00020 2.06249 R24 2.05619 0.00001 0.00001 -0.00066 -0.00064 2.05554 R25 2.66213 -0.00048 -0.00005 0.00107 0.00102 2.66315 R26 2.65384 -0.00044 0.00004 -0.00076 -0.00072 2.65312 R27 2.62898 -0.00008 0.00002 0.00020 0.00022 2.62920 R28 2.05055 0.00014 0.00007 -0.00147 -0.00140 2.04915 R29 2.62961 -0.00027 -0.00003 0.00138 0.00135 2.63096 R30 2.05045 0.00003 -0.00001 0.00012 0.00011 2.05056 R31 2.62527 -0.00010 0.00007 -0.00073 -0.00067 2.62461 R32 2.54929 -0.00032 0.00000 -0.00040 -0.00040 2.54889 R33 2.63471 -0.00020 -0.00009 0.00268 0.00260 2.63731 R34 2.05024 0.00001 0.00000 -0.00007 -0.00007 2.05017 R35 2.04655 0.00006 0.00001 -0.00030 -0.00030 2.04626 R36 2.52982 0.00004 -0.00006 0.00164 0.00158 2.53140 R37 2.05534 0.00044 0.00012 -0.00195 -0.00184 2.05350 R38 2.85010 -0.00053 0.00007 -0.00380 -0.00373 2.84637 R39 2.06170 -0.00040 -0.00003 0.00032 0.00029 2.06199 R40 2.09634 0.00005 0.00017 -0.00426 -0.00409 2.09225 R41 2.66807 0.00065 0.00013 -0.00179 -0.00166 2.66640 R42 2.92396 0.00048 -0.00033 0.01026 0.00993 2.93389 R43 1.84541 -0.00062 -0.00003 0.00047 0.00044 1.84585 R44 2.89029 0.00000 0.00004 -0.00172 -0.00168 2.88861 R45 2.07388 0.00008 0.00005 -0.00128 -0.00123 2.07265 R46 2.07506 -0.00013 -0.00006 0.00105 0.00099 2.07605 R47 2.70109 -0.00031 -0.00006 0.00090 0.00084 2.70194 R48 2.90457 -0.00035 0.00006 -0.00193 -0.00187 2.90270 R49 2.08415 -0.00019 0.00003 -0.00118 -0.00115 2.08300 R50 1.84569 -0.00033 0.00002 -0.00060 -0.00058 1.84511 R51 2.85835 -0.00044 0.00005 -0.00195 -0.00190 2.85644 R52 2.07580 0.00007 0.00004 -0.00103 -0.00099 2.07481 R53 2.06991 0.00003 -0.00007 0.00159 0.00152 2.07143 R54 2.54347 0.00027 -0.00001 0.00064 0.00063 2.54410 R55 2.30358 -0.00033 0.00000 0.00008 0.00008 2.30366 R56 1.84615 -0.00005 0.00000 0.00006 0.00007 1.84622 R57 2.06591 0.00029 -0.00003 0.00149 0.00146 2.06737 R58 2.07119 -0.00003 -0.00003 0.00046 0.00043 2.07163 R59 2.07211 0.00014 -0.00001 0.00057 0.00056 2.07266 R60 2.07014 0.00005 0.00002 0.00003 0.00004 2.07018 R61 2.07130 0.00003 0.00001 -0.00061 -0.00059 2.07071 R62 2.07032 -0.00020 -0.00003 -0.00020 -0.00022 2.07010 A1 1.89617 0.00026 -0.00003 0.00441 0.00427 1.90044 A2 1.96009 -0.00126 0.00017 -0.01379 -0.01360 1.94649 A3 1.89677 0.00072 -0.00035 0.01119 0.01078 1.90755 A4 1.89306 0.00023 0.00016 -0.00312 -0.00295 1.89011 A5 1.87675 -0.00020 -0.00020 0.00620 0.00595 1.88269 A6 1.93874 0.00029 0.00023 -0.00394 -0.00367 1.93507 A7 2.15663 0.00242 -0.00018 0.01116 0.01091 2.16754 A8 1.99641 -0.00237 0.00013 -0.01032 -0.01026 1.98615 A9 2.12633 -0.00005 -0.00002 0.00076 0.00072 2.12706 A10 2.01756 -0.00060 0.00004 -0.00243 -0.00241 2.01515 A11 2.14442 0.00221 -0.00022 0.00947 0.00915 2.15356 A12 2.11852 -0.00161 0.00010 -0.00535 -0.00536 2.11316 A13 2.12197 0.00049 0.00011 -0.00138 -0.00127 2.12070 A14 2.17471 -0.00056 -0.00014 0.00197 0.00179 2.17649 A15 1.98631 0.00008 0.00001 -0.00030 -0.00034 1.98597 A16 2.05189 -0.00006 -0.00019 0.00358 0.00340 2.05529 A17 2.19990 0.00009 0.00014 -0.00226 -0.00214 2.19776 A18 2.04689 0.00006 -0.00014 0.00125 0.00109 2.04799 A19 2.03634 -0.00016 -0.00002 0.00113 0.00109 2.03743 A20 2.04806 0.00013 -0.00008 0.00167 0.00160 2.04965 A21 2.09142 0.00033 0.00007 -0.00450 -0.00469 2.08673 A22 2.07238 -0.00022 0.00005 -0.00041 -0.00065 2.07174 A23 2.05365 -0.00008 0.00041 -0.00980 -0.00962 2.04403 A24 1.83212 -0.00050 -0.00014 0.00255 0.00241 1.83452 A25 1.92808 0.00031 -0.00020 0.00766 0.00745 1.93553 A26 1.79916 -0.00013 0.00005 -0.00201 -0.00196 1.79720 A27 2.09635 -0.00027 0.00000 -0.00291 -0.00293 2.09342 A28 1.88136 0.00047 0.00011 -0.00061 -0.00050 1.88085 A29 1.90317 0.00013 0.00019 -0.00447 -0.00429 1.89889 A30 1.85227 -0.00002 0.00006 -0.00469 -0.00463 1.84764 A31 1.88737 0.00034 0.00026 -0.00387 -0.00362 1.88375 A32 1.88817 0.00005 -0.00017 0.00619 0.00602 1.89419 A33 1.92989 -0.00012 -0.00010 0.00239 0.00227 1.93216 A34 1.94651 -0.00010 0.00019 -0.00508 -0.00489 1.94162 A35 1.95520 -0.00013 -0.00021 0.00466 0.00445 1.95965 A36 1.94507 -0.00015 -0.00014 0.00314 0.00300 1.94807 A37 1.89426 0.00013 0.00032 -0.00695 -0.00663 1.88763 A38 1.89018 0.00003 0.00009 -0.00135 -0.00127 1.88891 A39 1.89518 0.00001 -0.00013 0.00366 0.00353 1.89871 A40 1.91635 0.00002 -0.00006 0.00036 0.00029 1.91664 A41 1.92282 -0.00005 -0.00008 0.00106 0.00097 1.92380 A42 2.06010 -0.00006 0.00001 -0.00134 -0.00133 2.05876 A43 2.15394 -0.00027 -0.00014 0.00336 0.00321 2.15716 A44 2.06858 0.00033 0.00013 -0.00188 -0.00176 2.06683 A45 2.11262 -0.00013 -0.00004 0.00034 0.00030 2.11292 A46 2.07518 0.00006 0.00003 0.00007 0.00010 2.07527 A47 2.09536 0.00008 0.00001 -0.00040 -0.00039 2.09497 A48 2.07209 -0.00006 -0.00006 0.00136 0.00130 2.07339 A49 2.12197 0.00005 0.00000 -0.00010 -0.00010 2.12187 A50 2.08912 0.00001 0.00006 -0.00126 -0.00120 2.08792 A51 2.12790 0.00004 0.00006 -0.00133 -0.00127 2.12663 A52 2.07792 -0.00003 0.00000 -0.00005 -0.00005 2.07786 A53 2.07736 -0.00001 -0.00006 0.00138 0.00133 2.07869 A54 2.07358 -0.00001 0.00002 -0.00046 -0.00044 2.07314 A55 2.08847 0.00000 -0.00005 0.00129 0.00124 2.08971 A56 2.12113 0.00001 0.00003 -0.00083 -0.00080 2.12033 A57 2.11143 -0.00018 -0.00011 0.00196 0.00185 2.11328 A58 2.09278 0.00004 0.00007 -0.00132 -0.00126 2.09153 A59 2.07882 0.00013 0.00004 -0.00067 -0.00062 2.07820 A60 2.18633 0.00135 -0.00012 0.00461 0.00447 2.19079 A61 2.04205 -0.00053 0.00009 -0.00083 -0.00076 2.04129 A62 2.05479 -0.00082 0.00001 -0.00370 -0.00370 2.05109 A63 2.17113 -0.00044 -0.00001 -0.00079 -0.00090 2.17022 A64 2.09844 0.00073 -0.00017 0.00715 0.00688 2.10532 A65 2.01362 -0.00028 0.00016 -0.00628 -0.00622 2.00739 A66 1.87343 0.00010 -0.00054 0.01296 0.01244 1.88587 A67 1.91140 -0.00042 -0.00067 0.01255 0.01186 1.92326 A68 1.93698 -0.00046 0.00018 -0.00766 -0.00745 1.92953 A69 1.92536 -0.00022 0.00045 -0.01181 -0.01143 1.91393 A70 1.86449 0.00015 0.00005 0.00134 0.00137 1.86586 A71 1.95025 0.00083 0.00050 -0.00712 -0.00661 1.94363 A72 1.85405 0.00029 0.00046 -0.00928 -0.00881 1.84523 A73 1.97355 0.00083 0.00032 -0.00357 -0.00324 1.97031 A74 1.89356 -0.00028 0.00024 -0.00891 -0.00865 1.88491 A75 1.91133 -0.00032 -0.00027 0.00602 0.00576 1.91709 A76 1.91401 -0.00034 -0.00041 0.00960 0.00918 1.92319 A77 1.88973 -0.00003 0.00014 -0.00353 -0.00339 1.88634 A78 1.87949 0.00011 -0.00005 0.00067 0.00063 1.88012 A79 1.88461 0.00019 -0.00022 0.00596 0.00574 1.89035 A80 1.95652 0.00032 0.00017 -0.00305 -0.00288 1.95365 A81 1.89614 -0.00003 0.00006 -0.00095 -0.00089 1.89525 A82 1.92393 -0.00043 0.00011 -0.00454 -0.00442 1.91950 A83 1.91127 -0.00009 -0.00006 0.00064 0.00057 1.91184 A84 1.89096 0.00003 -0.00007 0.00201 0.00194 1.89290 A85 1.85157 0.00019 0.00006 0.00042 0.00047 1.85204 A86 1.95626 -0.00141 -0.00012 -0.00022 -0.00034 1.95592 A87 1.91123 0.00022 -0.00024 0.00478 0.00454 1.91577 A88 1.94725 0.00048 0.00018 -0.00290 -0.00272 1.94454 A89 1.87732 0.00045 -0.00001 0.00208 0.00206 1.87938 A90 1.90133 0.00057 0.00012 -0.00202 -0.00190 1.89942 A91 1.86702 -0.00025 0.00006 -0.00161 -0.00155 1.86547 A92 1.96411 0.00054 0.00007 0.00034 -0.00089 1.96323 A93 2.18600 -0.00101 -0.00001 -0.00141 -0.00271 2.18329 A94 2.13294 0.00049 -0.00005 0.00249 0.00114 2.13408 A95 1.86243 0.00007 0.00001 0.00081 0.00081 1.86324 A96 1.93735 -0.00025 0.00017 -0.00592 -0.00574 1.93161 A97 1.91855 0.00023 -0.00011 0.00431 0.00420 1.92275 A98 1.94549 0.00001 -0.00008 0.00250 0.00241 1.94790 A99 1.89517 -0.00003 0.00005 -0.00209 -0.00204 1.89313 A100 1.88129 0.00012 -0.00010 0.00344 0.00335 1.88464 A101 1.88431 -0.00009 0.00006 -0.00230 -0.00225 1.88207 A102 1.94388 -0.00014 -0.00007 -0.00059 -0.00067 1.94322 A103 1.92461 -0.00018 0.00007 -0.00219 -0.00213 1.92248 A104 1.92717 0.00037 0.00001 0.00301 0.00301 1.93019 A105 1.88560 0.00008 0.00001 -0.00109 -0.00108 1.88452 A106 1.88934 -0.00011 0.00004 -0.00189 -0.00185 1.88749 A107 1.89177 -0.00002 -0.00005 0.00277 0.00272 1.89450 D1 0.27053 -0.00025 0.00684 -0.26553 -0.25867 0.01186 D2 -2.96338 -0.00023 0.00595 -0.24627 -0.24030 3.07950 D3 2.36456 -0.00058 0.00713 -0.27512 -0.26797 2.09659 D4 -0.86935 -0.00056 0.00624 -0.25586 -0.24960 -1.11896 D5 -1.76657 -0.00055 0.00729 -0.28145 -0.27420 -2.04077 D6 1.28270 -0.00053 0.00640 -0.26220 -0.25583 1.02687 D7 1.05954 0.00015 0.00133 -0.05465 -0.05332 1.00623 D8 -3.12660 0.00011 0.00143 -0.05824 -0.05681 3.09978 D9 -1.03791 0.00016 0.00139 -0.05668 -0.05528 -1.09320 D10 -3.12781 -0.00016 0.00151 -0.05983 -0.05831 3.09707 D11 -1.03076 -0.00020 0.00161 -0.06343 -0.06180 -1.09257 D12 1.05792 -0.00015 0.00157 -0.06186 -0.06028 0.99764 D13 -1.06880 -0.00010 0.00149 -0.05648 -0.05500 -1.12381 D14 1.02824 -0.00014 0.00160 -0.06007 -0.05849 0.96975 D15 3.11693 -0.00009 0.00155 -0.05851 -0.05697 3.05996 D16 1.03963 0.00053 0.00053 -0.00218 -0.00162 1.03801 D17 3.13291 0.00042 0.00055 -0.00539 -0.00482 3.12809 D18 -1.06006 0.00052 0.00053 -0.00142 -0.00087 -1.06093 D19 -1.00988 -0.00004 0.00086 -0.01671 -0.01586 -1.02575 D20 1.08339 -0.00016 0.00088 -0.01992 -0.01906 1.06433 D21 -3.10958 -0.00006 0.00086 -0.01595 -0.01511 -3.12469 D22 -3.07875 -0.00037 0.00066 -0.01446 -0.01381 -3.09256 D23 -0.98547 -0.00048 0.00067 -0.01768 -0.01701 -1.00248 D24 1.10474 -0.00038 0.00066 -0.01371 -0.01306 1.09168 D25 3.01511 -0.00008 -0.00123 0.02606 0.02492 3.04003 D26 -0.04866 -0.00003 -0.00026 0.00198 0.00171 -0.04695 D27 -0.02749 0.00000 -0.00029 0.00592 0.00562 -0.02187 D28 -3.09126 0.00005 0.00068 -0.01817 -0.01759 -3.10885 D29 -3.04720 0.00008 0.00140 -0.02655 -0.02506 -3.07226 D30 0.00385 0.00025 0.00052 -0.00704 -0.00655 -0.00270 D31 0.04102 -0.00009 -0.00017 0.00206 0.00192 0.04295 D32 -3.07776 0.00009 0.00073 -0.01433 -0.01357 -3.09132 D33 3.10605 0.00005 -0.00114 0.02648 0.02525 3.13130 D34 -0.01273 0.00023 -0.00024 0.01008 0.00976 -0.00297 D35 -1.01688 0.00003 -0.00291 0.06301 0.06014 -0.95674 D36 2.13161 0.00037 -0.00188 0.04910 0.04724 2.17885 D37 2.20694 0.00002 -0.00188 0.03739 0.03549 2.24243 D38 -0.92776 0.00037 -0.00085 0.02347 0.02259 -0.90517 D39 -0.03009 -0.00007 0.00036 -0.00854 -0.00821 -0.03829 D40 3.09098 -0.00023 -0.00045 0.00625 0.00574 3.09672 D41 2.50646 -0.00007 -0.00118 0.02699 0.02581 2.53228 D42 -0.67187 -0.00003 -0.00136 0.03148 0.03013 -0.64174 D43 -0.61389 0.00009 -0.00034 0.01174 0.01140 -0.60249 D44 2.49097 0.00012 -0.00052 0.01623 0.01571 2.50667 D45 0.00375 0.00032 -0.00012 0.00775 0.00763 0.01138 D46 3.13470 -0.00052 -0.00133 0.02194 0.02061 -3.12787 D47 0.00942 -0.00042 -0.00032 0.00006 -0.00022 0.00920 D48 -3.12158 0.00042 0.00089 -0.01405 -0.01313 -3.13472 D49 0.39685 0.00050 0.00101 -0.01934 -0.01831 0.37854 D50 -3.13491 0.00055 0.00268 -0.06327 -0.06065 3.08762 D51 -2.75438 -0.00026 -0.00008 -0.00652 -0.00655 -2.76093 D52 -0.00295 -0.00022 0.00158 -0.05045 -0.04890 -0.05185 D53 3.00962 -0.00014 0.00086 -0.03336 -0.03243 2.97718 D54 0.72574 0.00035 0.00110 -0.03672 -0.03557 0.69017 D55 -1.30548 0.00014 0.00095 -0.03388 -0.03288 -1.33836 D56 0.25409 -0.00015 -0.00071 0.00806 0.00730 0.26138 D57 -2.02979 0.00034 -0.00048 0.00470 0.00416 -2.02563 D58 2.22217 0.00013 -0.00063 0.00754 0.00686 2.22903 D59 -1.11660 -0.00012 -0.00041 0.01189 0.01148 -1.10512 D60 0.96954 -0.00011 -0.00045 0.01385 0.01339 0.98293 D61 3.05690 -0.00007 -0.00030 0.01039 0.01008 3.06698 D62 1.64325 0.00002 0.00116 -0.02996 -0.02880 1.61445 D63 -2.55380 0.00003 0.00112 -0.02800 -0.02688 -2.58068 D64 -0.46644 0.00007 0.00126 -0.03147 -0.03019 -0.49664 D65 -3.12646 0.00021 0.00207 -0.05303 -0.05097 3.10575 D66 -1.05538 0.00023 0.00211 -0.05471 -0.05259 -1.10797 D67 1.06575 0.00031 0.00191 -0.04774 -0.04583 1.01993 D68 -1.19471 -0.00023 0.00197 -0.05128 -0.04932 -1.24404 D69 0.87637 -0.00021 0.00201 -0.05296 -0.05094 0.82543 D70 2.99750 -0.00013 0.00181 -0.04599 -0.04418 2.95332 D71 1.10786 -0.00013 0.00219 -0.05881 -0.05663 1.05123 D72 -3.10424 -0.00011 0.00224 -0.06049 -0.05825 3.12070 D73 -0.98311 -0.00003 0.00203 -0.05352 -0.05148 -1.03459 D74 3.12582 0.00003 -0.00013 0.00566 0.00551 3.13133 D75 -0.02357 0.00009 -0.00003 0.00638 0.00634 -0.01722 D76 0.01913 0.00001 0.00004 0.00128 0.00132 0.02045 D77 -3.13026 0.00007 0.00015 0.00200 0.00215 -3.12811 D78 -3.11274 0.00000 0.00017 -0.00521 -0.00505 -3.11779 D79 0.01004 0.00003 0.00035 -0.00729 -0.00695 0.00309 D80 -0.00806 0.00002 -0.00002 -0.00069 -0.00071 -0.00877 D81 3.11473 0.00006 0.00016 -0.00277 -0.00261 3.11212 D82 -0.01546 -0.00003 -0.00002 -0.00132 -0.00134 -0.01681 D83 3.12507 -0.00001 -0.00008 0.00141 0.00133 3.12641 D84 3.13401 -0.00009 -0.00013 -0.00205 -0.00218 3.13183 D85 -0.00864 -0.00007 -0.00019 0.00068 0.00049 -0.00815 D86 0.00054 0.00001 -0.00003 0.00074 0.00071 0.00126 D87 -3.13761 0.00001 0.00006 -0.00066 -0.00059 -3.13820 D88 -3.14001 -0.00001 0.00003 -0.00194 -0.00191 3.14126 D89 0.00502 0.00000 0.00012 -0.00334 -0.00322 0.00180 D90 0.01022 0.00003 0.00005 -0.00017 -0.00012 0.01010 D91 -3.13032 0.00004 0.00024 -0.00410 -0.00387 -3.13419 D92 -3.13481 0.00002 -0.00004 0.00122 0.00119 -3.13363 D93 0.00784 0.00004 0.00015 -0.00271 -0.00256 0.00527 D94 -0.00626 -0.00004 -0.00003 0.00015 0.00012 -0.00615 D95 -3.12919 -0.00008 -0.00021 0.00221 0.00200 -3.12719 D96 3.13425 -0.00006 -0.00022 0.00416 0.00394 3.13819 D97 0.01132 -0.00009 -0.00040 0.00622 0.00583 0.01715 D98 3.11631 0.00015 -0.00009 0.00580 0.00577 3.12208 D99 -0.02176 0.00010 0.00085 -0.02382 -0.02302 -0.04478 D100 -0.03223 -0.00020 -0.00112 0.01982 0.01875 -0.01348 D101 3.11289 -0.00025 -0.00018 -0.00980 -0.01004 3.10285 D102 -2.19027 0.00023 0.00345 -0.06653 -0.06309 -2.25336 D103 -0.09986 -0.00021 0.00331 -0.06605 -0.06265 -0.16251 D104 2.06146 0.00023 0.00361 -0.07157 -0.06792 1.99354 D105 0.94796 0.00028 0.00254 -0.03818 -0.03573 0.91223 D106 3.03836 -0.00016 0.00240 -0.03770 -0.03529 3.00307 D107 -1.08350 0.00029 0.00270 -0.04322 -0.04056 -1.12405 D108 2.87624 0.00043 0.00042 0.03828 0.03872 2.91496 D109 -1.34869 0.00016 -0.00037 0.05468 0.05423 -1.29446 D110 0.72272 0.00075 0.00032 0.04404 0.04441 0.76713 D111 2.93812 0.00037 0.00232 -0.00148 0.00083 2.93895 D112 -1.21780 0.00029 0.00219 0.00205 0.00424 -1.21356 D113 0.82917 0.00008 0.00211 0.00114 0.00325 0.83242 D114 0.90117 0.00040 0.00284 -0.01368 -0.01085 0.89031 D115 3.02843 0.00032 0.00271 -0.01015 -0.00744 3.02099 D116 -1.20778 0.00011 0.00264 -0.01107 -0.00844 -1.21622 D117 -1.20609 0.00008 0.00195 0.00414 0.00610 -1.19999 D118 0.92118 0.00000 0.00182 0.00767 0.00951 0.93069 D119 2.96815 -0.00021 0.00174 0.00676 0.00852 2.97666 D120 1.03086 0.00012 0.00124 0.00844 0.00968 1.04054 D121 -3.12975 -0.00008 0.00134 0.00487 0.00621 -3.12354 D122 -1.04058 0.00014 0.00140 0.00486 0.00626 -1.03433 D123 -1.08490 0.00016 0.00101 0.01539 0.01641 -1.06848 D124 1.03769 -0.00004 0.00111 0.01182 0.01294 1.05062 D125 3.12685 0.00018 0.00117 0.01181 0.01299 3.13984 D126 -3.13117 0.00024 0.00122 0.01127 0.01249 -3.11867 D127 -1.00858 0.00003 0.00132 0.00770 0.00902 -0.99956 D128 1.08058 0.00026 0.00138 0.00769 0.00907 1.08965 D129 -3.10661 0.00043 0.00049 0.00431 0.00479 -3.10182 D130 1.03394 0.00018 0.00035 0.00704 0.00740 1.04134 D131 -1.04484 0.00046 0.00040 0.00695 0.00735 -1.03749 D132 3.12528 0.00036 0.00201 0.01840 0.02040 -3.13750 D133 -1.07594 0.00017 0.00177 0.02403 0.02580 -1.05014 D134 0.98758 0.00030 0.00180 0.02331 0.02510 1.01269 D135 -1.05802 0.00052 0.00193 0.02081 0.02274 -1.03528 D136 1.02395 0.00033 0.00168 0.02644 0.02813 1.05208 D137 3.08747 0.00046 0.00172 0.02572 0.02744 3.11491 D138 1.03309 0.00017 0.00188 0.02013 0.02200 1.05509 D139 3.11506 -0.00002 0.00164 0.02576 0.02740 -3.14073 D140 -1.10461 0.00011 0.00167 0.02504 0.02670 -1.07790 D141 -2.81100 -0.00074 0.00041 -0.06424 -0.06378 -2.87478 D142 0.31319 0.00076 0.00254 0.02725 0.02974 0.34293 D143 1.37041 -0.00045 0.00078 -0.07139 -0.07056 1.29985 D144 -1.78858 0.00105 0.00291 0.02011 0.02297 -1.76562 D145 -0.64743 -0.00069 0.00066 -0.06956 -0.06885 -0.71628 D146 2.47676 0.00081 0.00278 0.02194 0.02467 2.50144 D147 -3.12276 0.00073 0.00112 0.04274 0.04392 -3.07884 D148 0.03563 -0.00070 -0.00094 -0.04553 -0.04653 -0.01091 Item Value Threshold Converged? Maximum Force 0.002421 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.996010 0.001800 NO RMS Displacement 0.156862 0.001200 NO Predicted change in Energy=-5.986998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.763918 -3.399245 0.615056 2 6 0 1.366928 -2.042640 0.268050 3 6 0 0.671424 -0.809292 0.375227 4 6 0 1.448754 0.353743 0.127287 5 7 0 2.739386 0.271335 -0.233493 6 6 0 3.286799 -0.942508 -0.309774 7 7 0 2.664942 -2.097445 -0.070973 8 7 0 4.638980 -1.017314 -0.670718 9 16 0 5.662162 0.367456 -0.449939 10 8 0 7.020071 -0.117439 -0.701703 11 8 0 5.351940 1.050440 0.805492 12 6 0 5.197344 1.436234 -1.822018 13 1 0 5.792239 2.346773 -1.706526 14 1 0 5.453983 0.923172 -2.748954 15 1 0 4.132322 1.649008 -1.749337 16 6 0 5.291050 -2.335057 -0.696958 17 1 0 5.316452 -2.792301 0.297341 18 1 0 4.722710 -2.982402 -1.367132 19 1 0 6.304853 -2.205633 -1.069307 20 6 0 0.944465 1.753002 0.243038 21 6 0 1.836354 2.740469 0.707263 22 6 0 1.437782 4.067942 0.828548 23 6 0 0.139967 4.414601 0.462700 24 6 0 -0.762488 3.473771 -0.016263 25 6 0 -0.354384 2.143214 -0.120094 26 1 0 -1.049767 1.408135 -0.505618 27 1 0 -1.763490 3.783064 -0.297949 28 9 0 -0.250651 5.700768 0.574450 29 1 0 2.113291 4.832477 1.198188 30 1 0 2.845404 2.449889 0.977862 31 6 0 -0.752335 -0.706658 0.786530 32 6 0 -1.777713 -1.345282 0.207588 33 6 0 -3.209878 -1.240333 0.662156 34 1 0 -3.607744 -2.266526 0.782415 35 8 0 -3.280992 -0.556205 1.894160 36 1 0 -4.224786 -0.339774 2.022672 37 6 0 -4.076260 -0.544367 -0.422012 38 6 0 -5.575840 -0.658991 -0.148696 39 8 0 -5.849665 -0.050840 1.116021 40 1 0 -6.805108 -0.174263 1.274883 41 6 0 -6.412394 0.014377 -1.246958 42 6 0 -7.895766 -0.092308 -0.976677 43 8 0 -8.638728 0.190505 -2.063182 44 1 0 -9.573757 0.153728 -1.782371 45 8 0 -8.395084 -0.323821 0.111053 46 1 0 -6.159812 1.081322 -1.304476 47 1 0 -6.200444 -0.416524 -2.232327 48 1 0 -5.845376 -1.727113 -0.110243 49 1 0 -3.779301 0.510487 -0.467458 50 1 0 -3.873693 -0.991465 -1.404862 51 1 0 -1.616475 -1.976827 -0.667501 52 1 0 -0.975502 -0.061968 1.632352 53 1 0 -0.267192 -3.254976 0.937365 54 6 0 0.762645 -4.343231 -0.598747 55 1 0 1.777802 -4.479497 -0.983115 56 1 0 0.364463 -5.324178 -0.314185 57 1 0 0.141612 -3.952192 -1.413849 58 6 0 1.545435 -4.018373 1.791862 59 1 0 1.509385 -3.374158 2.677179 60 1 0 1.114538 -4.988941 2.062126 61 1 0 2.596327 -4.167053 1.520704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1755169 0.0521472 0.0429558 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3608.4411937532 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.16D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006061 -0.000870 -0.002339 Ang= -0.75 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77114882 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000700638 0.002408104 0.000334654 2 6 0.002807742 -0.000753840 0.001609579 3 6 0.000195656 -0.001150856 -0.001273897 4 6 -0.001825962 -0.002045641 0.000353561 5 7 0.000560314 -0.001252581 -0.000261794 6 6 0.002964276 0.003000178 -0.000142303 7 7 -0.000512506 -0.001135347 0.000713850 8 7 -0.000758759 0.000928028 0.001564738 9 16 0.002431657 -0.000971385 0.001949085 10 8 -0.001553843 0.000208125 -0.001137582 11 8 -0.000093207 0.001329851 -0.000533563 12 6 -0.000535288 0.001079737 -0.000274933 13 1 0.000082072 -0.000581320 -0.000548752 14 1 -0.000017690 -0.000927589 0.000166826 15 1 0.000737502 0.000052662 -0.000100855 16 6 0.000229187 -0.001719020 -0.000343655 17 1 0.000212869 -0.000025313 0.000055197 18 1 -0.000396211 0.000511962 -0.000390531 19 1 -0.000263749 -0.000007054 -0.000195812 20 6 -0.000424416 0.001203668 -0.000025093 21 6 0.000688349 -0.000288014 -0.000192936 22 6 0.000161689 -0.000584189 -0.000047869 23 6 -0.000477423 0.000562858 -0.000224387 24 6 -0.000608266 0.000378936 -0.000986854 25 6 0.000203766 -0.000456176 0.000487104 26 1 0.000248785 -0.000061967 -0.000048329 27 1 -0.000152584 -0.000215204 0.000106429 28 9 -0.000125890 -0.000028786 -0.000246958 29 1 0.000019909 0.000109377 -0.000058689 30 1 -0.000570197 0.000312608 -0.000057052 31 6 -0.003430710 0.001056581 -0.002582428 32 6 -0.000303858 0.000464428 0.000431917 33 6 0.001801273 -0.002880491 0.000198795 34 1 -0.001669211 -0.000683153 -0.001255250 35 8 -0.000282444 0.000830992 0.001322593 36 1 -0.000129806 0.000988635 0.000891256 37 6 -0.001045090 0.001559532 -0.002375964 38 6 0.000829933 -0.000492411 0.002073741 39 8 -0.001268932 0.000546888 -0.000229334 40 1 -0.000030154 -0.000006786 -0.000084596 41 6 -0.001685537 -0.001597159 -0.003822782 42 6 0.003231038 0.001647751 0.008490592 43 8 -0.000589857 -0.000346742 -0.002679118 44 1 -0.000062092 0.000026249 0.000048705 45 8 -0.000668192 -0.001202020 -0.003174059 46 1 0.000614082 0.000113028 0.000051768 47 1 -0.000139223 0.000134216 0.000418891 48 1 0.000118392 0.000000744 -0.000264435 49 1 0.000689470 -0.000322170 0.000350999 50 1 -0.000095297 0.000654178 0.000138678 51 1 0.000113521 0.000674583 0.000178133 52 1 0.000675103 0.000319549 0.001015329 53 1 0.001270915 -0.000100151 0.000856762 54 6 0.000100907 -0.001031249 0.000287940 55 1 -0.000462304 0.000122781 -0.000037198 56 1 -0.000098143 -0.000027477 0.000143063 57 1 -0.000174267 -0.000079640 0.000198882 58 6 -0.001082851 -0.000139242 -0.000613815 59 1 0.000079909 -0.000010319 0.000173264 60 1 0.000198880 -0.000045255 -0.000244334 61 1 0.000967400 -0.000057683 -0.000157177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008490592 RMS 0.001228136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004218311 RMS 0.000782375 Search for a local minimum. Step number 20 out of a maximum of 327 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 DE= -1.61D-05 DEPred=-5.99D-04 R= 2.70D-02 Trust test= 2.70D-02 RLast= 7.31D-01 DXMaxT set to 5.46D-01 ITU= -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00231 0.00239 0.00253 0.00403 Eigenvalues --- 0.00478 0.00503 0.00539 0.00661 0.00768 Eigenvalues --- 0.00955 0.01155 0.01412 0.01537 0.01584 Eigenvalues --- 0.01696 0.01881 0.02162 0.02431 0.02539 Eigenvalues --- 0.02679 0.02695 0.02715 0.02740 0.02776 Eigenvalues --- 0.02797 0.02810 0.02831 0.02840 0.02869 Eigenvalues --- 0.02880 0.02890 0.02899 0.02944 0.03101 Eigenvalues --- 0.03410 0.03594 0.03913 0.04013 0.04217 Eigenvalues --- 0.04399 0.04528 0.04851 0.04976 0.05061 Eigenvalues --- 0.05242 0.05405 0.05439 0.05517 0.05536 Eigenvalues --- 0.05625 0.05749 0.05877 0.06092 0.06464 Eigenvalues --- 0.07539 0.07585 0.07933 0.07970 0.08276 Eigenvalues --- 0.09077 0.09368 0.09701 0.12004 0.12488 Eigenvalues --- 0.12934 0.15475 0.15753 0.15913 0.15945 Eigenvalues --- 0.15976 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16019 0.16046 0.16070 0.16107 Eigenvalues --- 0.16120 0.16506 0.16686 0.17865 0.18001 Eigenvalues --- 0.18358 0.19323 0.19794 0.20799 0.21897 Eigenvalues --- 0.21995 0.22033 0.22983 0.23435 0.23590 Eigenvalues --- 0.23910 0.24366 0.24566 0.24736 0.24952 Eigenvalues --- 0.24990 0.25000 0.25005 0.25060 0.25885 Eigenvalues --- 0.26837 0.26967 0.27570 0.27776 0.27975 Eigenvalues --- 0.28607 0.28670 0.28883 0.29716 0.30473 Eigenvalues --- 0.30714 0.31073 0.31718 0.31841 0.32005 Eigenvalues --- 0.32033 0.32041 0.32053 0.32062 0.32074 Eigenvalues --- 0.32098 0.32106 0.32123 0.32154 0.32165 Eigenvalues --- 0.32185 0.32302 0.32316 0.32349 0.32432 Eigenvalues --- 0.32707 0.33190 0.33198 0.33404 0.33471 Eigenvalues --- 0.33686 0.34193 0.34357 0.38492 0.43188 Eigenvalues --- 0.44050 0.44700 0.46403 0.46495 0.49599 Eigenvalues --- 0.50155 0.50320 0.51542 0.52463 0.53059 Eigenvalues --- 0.53469 0.54563 0.55047 0.56340 0.56368 Eigenvalues --- 0.56685 0.56813 0.57301 0.59552 0.59858 Eigenvalues --- 0.61145 0.67760 0.71313 0.72849 0.75914 Eigenvalues --- 0.78890 1.01613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-4.38753974D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45150 0.30745 0.24105 Iteration 1 RMS(Cart)= 0.05104347 RMS(Int)= 0.00105310 Iteration 2 RMS(Cart)= 0.00159107 RMS(Int)= 0.00007384 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00007383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88108 -0.00082 0.00015 -0.00249 -0.00234 2.87874 R2 2.05961 0.00117 0.00115 -0.00134 -0.00019 2.05942 R3 2.90578 0.00069 -0.00232 0.00368 0.00137 2.90714 R4 2.91469 0.00000 0.00209 -0.00255 -0.00046 2.91423 R5 2.68339 -0.00422 -0.00497 0.00117 -0.00381 2.67957 R6 2.53729 -0.00039 -0.00020 0.00002 -0.00018 2.53711 R7 2.68472 -0.00051 -0.00233 0.00168 -0.00066 2.68405 R8 2.80724 -0.00329 -0.00142 -0.00198 -0.00341 2.80383 R9 2.53722 -0.00245 -0.00144 -0.00071 -0.00214 2.53509 R10 2.81920 -0.00173 -0.00239 0.00040 -0.00199 2.81721 R11 2.52043 -0.00149 -0.00092 0.00041 -0.00049 2.51994 R12 2.51952 -0.00075 0.00013 -0.00098 -0.00083 2.51869 R13 2.64850 -0.00005 -0.00051 -0.00022 -0.00073 2.64777 R14 3.28031 -0.00065 -0.00612 0.00254 -0.00358 3.27673 R15 2.77882 0.00056 -0.00025 0.00041 0.00016 2.77898 R16 2.76600 0.00166 0.00214 -0.00085 0.00130 2.76729 R17 2.76366 0.00067 0.00080 -0.00016 0.00064 2.76430 R18 3.40200 -0.00010 0.00014 -0.00100 -0.00085 3.40115 R19 2.06691 -0.00070 -0.00141 0.00030 -0.00111 2.06581 R20 2.05998 0.00058 0.00102 0.00001 0.00103 2.06101 R21 2.05696 0.00068 0.00065 -0.00019 0.00046 2.05743 R22 2.06866 0.00000 -0.00007 -0.00006 -0.00013 2.06853 R23 2.06249 -0.00016 0.00005 -0.00042 -0.00038 2.06211 R24 2.05554 0.00018 0.00041 -0.00030 0.00011 2.05565 R25 2.66315 -0.00055 -0.00075 -0.00048 -0.00123 2.66192 R26 2.65312 -0.00018 0.00054 -0.00090 -0.00035 2.65277 R27 2.62920 -0.00058 -0.00004 0.00009 0.00005 2.62925 R28 2.04915 0.00064 0.00102 0.00009 0.00110 2.05025 R29 2.63096 -0.00069 -0.00085 0.00005 -0.00080 2.63016 R30 2.05056 0.00001 -0.00010 0.00007 -0.00003 2.05053 R31 2.62461 0.00000 0.00061 -0.00026 0.00035 2.62495 R32 2.54889 -0.00027 0.00022 -0.00054 -0.00032 2.54856 R33 2.63731 -0.00129 -0.00174 0.00051 -0.00123 2.63608 R34 2.05017 0.00002 0.00002 -0.00003 -0.00001 2.05016 R35 2.04626 0.00014 0.00019 0.00000 0.00019 2.04645 R36 2.53140 -0.00072 -0.00110 0.00041 -0.00069 2.53071 R37 2.05350 0.00110 0.00144 0.00072 0.00216 2.05566 R38 2.84637 -0.00028 0.00232 -0.00329 -0.00097 2.84540 R39 2.06199 -0.00059 -0.00026 -0.00111 -0.00138 2.06061 R40 2.09225 0.00103 0.00288 -0.00042 0.00247 2.09472 R41 2.66640 0.00206 0.00140 0.00180 0.00320 2.66960 R42 2.93389 -0.00105 -0.00666 0.00332 -0.00334 2.93055 R43 1.84585 -0.00041 -0.00037 -0.00016 -0.00053 1.84533 R44 2.88861 0.00033 0.00109 -0.00104 0.00005 2.88866 R45 2.07265 0.00032 0.00085 -0.00018 0.00067 2.07331 R46 2.07605 -0.00046 -0.00077 -0.00025 -0.00102 2.07504 R47 2.70194 -0.00052 -0.00069 -0.00024 -0.00093 2.70101 R48 2.90270 0.00106 0.00126 0.00072 0.00198 2.90468 R49 2.08300 0.00027 0.00075 -0.00038 0.00037 2.08337 R50 1.84511 0.00001 0.00039 -0.00035 0.00004 1.84515 R51 2.85644 0.00090 0.00122 0.00010 0.00132 2.85776 R52 2.07481 0.00006 0.00069 -0.00046 0.00023 2.07504 R53 2.07143 -0.00013 -0.00110 0.00067 -0.00043 2.07100 R54 2.54410 -0.00018 -0.00038 0.00026 -0.00012 2.54398 R55 2.30366 -0.00015 -0.00005 0.00000 -0.00004 2.30362 R56 1.84622 -0.00008 -0.00003 0.00001 -0.00002 1.84620 R57 2.06737 0.00046 -0.00093 0.00161 0.00068 2.06805 R58 2.07163 -0.00016 -0.00035 -0.00002 -0.00037 2.07125 R59 2.07266 0.00007 -0.00035 0.00050 0.00015 2.07281 R60 2.07018 0.00012 0.00003 0.00058 0.00062 2.07080 R61 2.07071 0.00028 0.00038 -0.00001 0.00038 2.07108 R62 2.07010 -0.00097 0.00003 -0.00169 -0.00167 2.06843 A1 1.90044 -0.00059 -0.00245 -0.00009 -0.00246 1.89798 A2 1.94649 -0.00175 0.00811 -0.01534 -0.00725 1.93924 A3 1.90755 0.00205 -0.00722 0.01237 0.00521 1.91276 A4 1.89011 0.00081 0.00222 -0.00042 0.00178 1.89189 A5 1.88269 -0.00042 -0.00402 0.00329 -0.00069 1.88200 A6 1.93507 -0.00009 0.00286 0.00061 0.00344 1.93851 A7 2.16754 -0.00142 -0.00666 0.00664 0.00005 2.16759 A8 1.98615 0.00150 0.00610 -0.00596 0.00021 1.98636 A9 2.12706 -0.00005 -0.00048 0.00049 0.00003 2.12709 A10 2.01515 0.00059 0.00149 -0.00161 -0.00011 2.01504 A11 2.15356 -0.00215 -0.00583 0.00515 -0.00061 2.15295 A12 2.11316 0.00155 0.00331 -0.00340 -0.00001 2.11315 A13 2.12070 0.00029 0.00110 0.00066 0.00175 2.12245 A14 2.17649 0.00046 -0.00150 0.00007 -0.00142 2.17508 A15 1.98597 -0.00076 0.00023 -0.00075 -0.00051 1.98547 A16 2.05529 -0.00091 -0.00255 0.00027 -0.00225 2.05304 A17 2.19776 0.00084 0.00171 -0.00049 0.00118 2.19894 A18 2.04799 -0.00096 -0.00114 -0.00038 -0.00160 2.04639 A19 2.03743 0.00013 -0.00067 0.00090 0.00015 2.03758 A20 2.04965 -0.00075 -0.00119 0.00064 -0.00055 2.04911 A21 2.08673 0.00014 0.00285 -0.00164 0.00140 2.08814 A22 2.07174 -0.00033 0.00056 -0.00037 0.00040 2.07214 A23 2.04403 0.00039 0.00680 -0.00166 0.00531 2.04934 A24 1.83452 -0.00081 -0.00185 -0.00274 -0.00459 1.82993 A25 1.93553 0.00049 -0.00483 0.00226 -0.00258 1.93295 A26 1.79720 -0.00166 0.00125 0.00069 0.00194 1.79914 A27 2.09342 -0.00050 0.00161 -0.00223 -0.00062 2.09280 A28 1.88085 0.00134 0.00068 0.00168 0.00237 1.88322 A29 1.89889 0.00091 0.00305 0.00070 0.00375 1.90264 A30 1.84764 0.00052 0.00276 -0.00209 0.00067 1.84831 A31 1.88375 0.00112 0.00296 0.00134 0.00430 1.88806 A32 1.89419 -0.00073 -0.00394 0.00163 -0.00231 1.89188 A33 1.93216 -0.00050 -0.00163 0.00012 -0.00150 1.93066 A34 1.94162 -0.00007 0.00337 -0.00258 0.00078 1.94241 A35 1.95965 -0.00026 -0.00323 0.00154 -0.00169 1.95796 A36 1.94807 -0.00059 -0.00216 -0.00004 -0.00221 1.94586 A37 1.88763 0.00109 0.00483 -0.00043 0.00440 1.89203 A38 1.88891 0.00034 0.00103 -0.00022 0.00081 1.88972 A39 1.89871 -0.00038 -0.00242 0.00083 -0.00159 1.89712 A40 1.91664 -0.00001 -0.00039 -0.00024 -0.00063 1.91601 A41 1.92380 -0.00044 -0.00082 0.00009 -0.00072 1.92308 A42 2.05876 -0.00048 0.00077 -0.00146 -0.00069 2.05807 A43 2.15716 -0.00013 -0.00229 0.00077 -0.00152 2.15563 A44 2.06683 0.00061 0.00144 0.00071 0.00214 2.06897 A45 2.11292 -0.00024 -0.00031 -0.00049 -0.00081 2.11211 A46 2.07527 0.00007 0.00007 0.00034 0.00041 2.07569 A47 2.09497 0.00017 0.00025 0.00016 0.00041 2.09538 A48 2.07339 -0.00026 -0.00093 0.00012 -0.00081 2.07259 A49 2.12187 0.00007 0.00005 0.00027 0.00032 2.12218 A50 2.08792 0.00019 0.00087 -0.00039 0.00049 2.08841 A51 2.12663 0.00032 0.00092 0.00002 0.00094 2.12757 A52 2.07786 -0.00010 0.00001 -0.00031 -0.00030 2.07756 A53 2.07869 -0.00022 -0.00093 0.00030 -0.00064 2.07805 A54 2.07314 0.00009 0.00031 -0.00017 0.00014 2.07328 A55 2.08971 -0.00006 -0.00085 0.00035 -0.00050 2.08921 A56 2.12033 -0.00002 0.00054 -0.00018 0.00037 2.12070 A57 2.11328 -0.00051 -0.00142 -0.00022 -0.00164 2.11164 A58 2.09153 0.00045 0.00094 -0.00004 0.00090 2.09243 A59 2.07820 0.00007 0.00050 0.00027 0.00077 2.07897 A60 2.19079 -0.00008 -0.00288 0.00681 0.00393 2.19472 A61 2.04129 -0.00003 0.00075 -0.00137 -0.00062 2.04067 A62 2.05109 0.00011 0.00209 -0.00542 -0.00332 2.04776 A63 2.17022 -0.00066 0.00047 -0.00315 -0.00259 2.16763 A64 2.10532 0.00007 -0.00439 0.00692 0.00261 2.10792 A65 2.00739 0.00060 0.00402 -0.00397 0.00014 2.00753 A66 1.88587 -0.00059 -0.00884 0.00207 -0.00676 1.87910 A67 1.92326 -0.00257 -0.00898 -0.00232 -0.01128 1.91198 A68 1.92953 0.00153 0.00477 -0.00422 0.00053 1.93005 A69 1.91393 0.00139 0.00796 0.00206 0.01006 1.92399 A70 1.86586 -0.00069 -0.00057 0.00167 0.00108 1.86694 A71 1.94363 0.00096 0.00550 0.00098 0.00645 1.95008 A72 1.84523 0.00222 0.00656 0.00391 0.01047 1.85570 A73 1.97031 0.00097 0.00299 0.00039 0.00337 1.97368 A74 1.88491 0.00019 0.00564 -0.00472 0.00091 1.88582 A75 1.91709 -0.00063 -0.00415 0.00212 -0.00204 1.91504 A76 1.92319 -0.00094 -0.00656 0.00004 -0.00651 1.91668 A77 1.88634 0.00019 0.00239 0.00169 0.00407 1.89041 A78 1.88012 0.00019 -0.00053 0.00054 0.00000 1.88012 A79 1.89035 -0.00136 -0.00395 -0.00178 -0.00574 1.88461 A80 1.95365 0.00082 0.00221 0.00177 0.00398 1.95762 A81 1.89525 0.00004 0.00071 -0.00120 -0.00050 1.89475 A82 1.91950 0.00095 0.00284 0.00135 0.00419 1.92369 A83 1.91184 0.00006 -0.00054 -0.00111 -0.00166 1.91018 A84 1.89290 -0.00051 -0.00132 0.00090 -0.00042 1.89248 A85 1.85204 -0.00010 -0.00005 0.00055 0.00050 1.85254 A86 1.95592 0.00137 -0.00025 0.00248 0.00223 1.95815 A87 1.91577 -0.00028 -0.00337 0.00069 -0.00267 1.91309 A88 1.94454 -0.00035 0.00217 -0.00033 0.00183 1.94637 A89 1.87938 -0.00083 -0.00117 -0.00197 -0.00313 1.87626 A90 1.89942 -0.00019 0.00151 0.00043 0.00193 1.90136 A91 1.86547 0.00020 0.00106 -0.00155 -0.00049 1.86498 A92 1.96323 0.00007 0.00073 0.00141 0.00145 1.96468 A93 2.18329 0.00103 0.00145 0.00113 0.00188 2.18516 A94 2.13408 -0.00088 -0.00083 0.00069 -0.00083 2.13325 A95 1.86324 -0.00002 -0.00043 0.00095 0.00053 1.86377 A96 1.93161 -0.00008 0.00380 -0.00425 -0.00045 1.93116 A97 1.92275 0.00009 -0.00272 0.00339 0.00067 1.92342 A98 1.94790 0.00002 -0.00163 0.00156 -0.00007 1.94783 A99 1.89313 -0.00007 0.00132 -0.00183 -0.00052 1.89262 A100 1.88464 -0.00002 -0.00219 0.00181 -0.00038 1.88425 A101 1.88207 0.00006 0.00147 -0.00073 0.00075 1.88281 A102 1.94322 -0.00022 0.00011 -0.00286 -0.00275 1.94046 A103 1.92248 -0.00015 0.00141 -0.00183 -0.00042 1.92206 A104 1.93019 0.00024 -0.00163 0.00404 0.00241 1.93260 A105 1.88452 0.00012 0.00064 -0.00069 -0.00005 1.88447 A106 1.88749 0.00000 0.00115 -0.00102 0.00013 1.88762 A107 1.89450 0.00002 -0.00169 0.00240 0.00071 1.89521 D1 0.01186 -0.00005 0.16735 -0.16496 0.00238 0.01424 D2 3.07950 0.00043 0.15397 -0.14712 0.00683 3.08633 D3 2.09659 -0.00050 0.17355 -0.17497 -0.00142 2.09517 D4 -1.11896 -0.00002 0.16016 -0.15713 0.00303 -1.11593 D5 -2.04077 -0.00036 0.17754 -0.17590 0.00167 -2.03910 D6 1.02687 0.00011 0.16415 -0.15806 0.00612 1.03299 D7 1.00623 0.00095 0.03418 -0.01716 0.01701 1.02324 D8 3.09978 0.00087 0.03649 -0.01997 0.01651 3.11629 D9 -1.09320 0.00102 0.03548 -0.01762 0.01785 -1.07534 D10 3.09707 -0.00032 0.03760 -0.02685 0.01074 3.10781 D11 -1.09257 -0.00040 0.03991 -0.02966 0.01024 -1.08233 D12 0.99764 -0.00025 0.03890 -0.02731 0.01158 1.00923 D13 -1.12381 -0.00039 0.03573 -0.02275 0.01299 -1.11081 D14 0.96975 -0.00047 0.03803 -0.02556 0.01249 0.98224 D15 3.05996 -0.00032 0.03702 -0.02321 0.01383 3.07379 D16 1.03801 0.00035 0.00288 0.00025 0.00311 1.04112 D17 3.12809 0.00026 0.00468 -0.00367 0.00099 3.12908 D18 -1.06093 0.00034 0.00245 0.00073 0.00315 -1.05778 D19 -1.02575 0.00016 0.01191 -0.00837 0.00356 -1.02219 D20 1.06433 0.00007 0.01372 -0.01229 0.00144 1.06577 D21 -3.12469 0.00015 0.01148 -0.00790 0.00360 -3.12109 D22 -3.09256 -0.00052 0.01004 -0.01021 -0.00016 -3.09272 D23 -1.00248 -0.00061 0.01184 -0.01413 -0.00228 -1.00476 D24 1.09168 -0.00052 0.00961 -0.00974 -0.00012 1.09156 D25 3.04003 0.00053 -0.01826 0.02223 0.00390 3.04393 D26 -0.04695 0.00076 -0.00192 0.01938 0.01747 -0.02948 D27 -0.02187 -0.00004 -0.00415 0.00324 -0.00090 -0.02278 D28 -3.10885 0.00019 0.01219 0.00039 0.01266 -3.09619 D29 -3.07226 0.00020 0.01897 -0.01682 0.00207 -3.07019 D30 -0.00270 0.00059 0.00553 0.00086 0.00641 0.00371 D31 0.04295 -0.00035 -0.00168 -0.00022 -0.00193 0.04102 D32 -3.09132 0.00038 0.01018 0.00303 0.01318 -3.07814 D33 3.13130 -0.00070 -0.01809 0.00285 -0.01518 3.11612 D34 -0.00297 0.00003 -0.00624 0.00610 -0.00007 -0.00304 D35 -0.95674 0.00043 -0.04381 0.03060 -0.01323 -0.96997 D36 2.17885 0.00059 -0.03291 0.03418 0.00126 2.18011 D37 2.24243 0.00071 -0.02646 0.02752 0.00108 2.24351 D38 -0.90517 0.00087 -0.01556 0.03110 0.01557 -0.88960 D39 -0.03829 0.00022 0.00586 -0.00671 -0.00082 -0.03911 D40 3.09672 -0.00043 -0.00483 -0.00963 -0.01441 3.08232 D41 2.53228 -0.00051 -0.01854 -0.00482 -0.02336 2.50891 D42 -0.64174 -0.00061 -0.02157 -0.00415 -0.02572 -0.66746 D43 -0.60249 0.00017 -0.00751 -0.00180 -0.00931 -0.61180 D44 2.50667 0.00006 -0.01055 -0.00112 -0.01167 2.49500 D45 0.01138 0.00041 -0.00463 0.01178 0.00715 0.01853 D46 -3.12787 -0.00169 -0.01627 -0.00518 -0.02146 3.13386 D47 0.00920 -0.00081 -0.00108 -0.00883 -0.00996 -0.00075 D48 -3.13472 0.00128 0.01050 0.00804 0.01852 -3.11620 D49 0.37854 0.00165 0.01381 0.00675 0.02054 0.39908 D50 3.08762 0.00226 0.04324 -0.00295 0.04033 3.12795 D51 -2.76093 -0.00026 0.00328 -0.00863 -0.00538 -2.76631 D52 -0.05185 0.00035 0.03272 -0.01833 0.01441 -0.03744 D53 2.97718 0.00055 0.02101 -0.00270 0.01828 2.99546 D54 0.69017 0.00145 0.02362 0.00062 0.02420 0.71437 D55 -1.33836 0.00108 0.02157 -0.00158 0.01995 -1.31840 D56 0.26138 0.00013 -0.00666 0.00654 -0.00008 0.26130 D57 -2.02563 0.00103 -0.00405 0.00986 0.00584 -2.01979 D58 2.22903 0.00065 -0.00610 0.00766 0.00160 2.23063 D59 -1.10512 -0.00031 -0.00781 -0.00165 -0.00946 -1.11458 D60 0.98293 -0.00044 -0.00901 -0.00094 -0.00993 0.97300 D61 3.06698 -0.00015 -0.00666 -0.00119 -0.00785 3.05913 D62 1.61445 0.00022 0.02010 -0.01113 0.00896 1.62341 D63 -2.58068 0.00010 0.01890 -0.01041 0.00849 -2.57219 D64 -0.49664 0.00038 0.02125 -0.01066 0.01057 -0.48606 D65 3.10575 0.00038 0.03566 -0.01567 0.02000 3.12575 D66 -1.10797 0.00063 0.03671 -0.01595 0.02076 -1.08721 D67 1.01993 0.00055 0.03224 -0.01233 0.01991 1.03984 D68 -1.24404 -0.00074 0.03439 -0.01780 0.01659 -1.22744 D69 0.82543 -0.00049 0.03544 -0.01809 0.01735 0.84278 D70 2.95332 -0.00057 0.03097 -0.01447 0.01650 2.96983 D71 1.05123 0.00026 0.03922 -0.01891 0.02031 1.07154 D72 3.12070 0.00051 0.04027 -0.01920 0.02107 -3.14142 D73 -1.03459 0.00043 0.03580 -0.01558 0.02022 -1.01437 D74 3.13133 -0.00009 -0.00352 0.00218 -0.00134 3.12999 D75 -0.01722 -0.00004 -0.00358 0.00469 0.00111 -0.01611 D76 0.02045 0.00003 -0.00057 0.00153 0.00096 0.02141 D77 -3.12811 0.00007 -0.00062 0.00404 0.00342 -3.12469 D78 -3.11779 0.00012 0.00339 -0.00053 0.00286 -3.11493 D79 0.00309 0.00010 0.00510 0.00002 0.00513 0.00822 D80 -0.00877 -0.00001 0.00033 0.00011 0.00044 -0.00833 D81 3.11212 -0.00003 0.00204 0.00067 0.00271 3.11483 D82 -0.01681 0.00001 0.00067 -0.00177 -0.00111 -0.01791 D83 3.12641 -0.00004 -0.00103 -0.00062 -0.00165 3.12476 D84 3.13183 -0.00004 0.00072 -0.00431 -0.00359 3.12824 D85 -0.00815 -0.00008 -0.00098 -0.00315 -0.00413 -0.01228 D86 0.00126 -0.00004 -0.00050 0.00038 -0.00011 0.00114 D87 -3.13820 0.00004 0.00055 0.00049 0.00104 -3.13716 D88 3.14126 0.00000 0.00117 -0.00075 0.00042 -3.14150 D89 0.00180 0.00008 0.00222 -0.00064 0.00158 0.00338 D90 0.01010 0.00006 0.00026 0.00122 0.00148 0.01158 D91 -3.13419 0.00016 0.00300 0.00077 0.00378 -3.13041 D92 -3.13363 -0.00002 -0.00078 0.00111 0.00032 -3.13330 D93 0.00527 0.00008 0.00196 0.00066 0.00262 0.00789 D94 -0.00615 -0.00004 -0.00018 -0.00146 -0.00164 -0.00778 D95 -3.12719 -0.00002 -0.00188 -0.00201 -0.00389 -3.13108 D96 3.13819 -0.00014 -0.00297 -0.00100 -0.00397 3.13421 D97 0.01715 -0.00012 -0.00467 -0.00155 -0.00622 0.01092 D98 3.12208 0.00016 -0.00351 0.00412 0.00055 3.12263 D99 -0.04478 0.00052 0.01580 -0.00584 0.01000 -0.03478 D100 -0.01348 0.00000 -0.01447 0.00051 -0.01400 -0.02748 D101 3.10285 0.00036 0.00484 -0.00945 -0.00455 3.09830 D102 -2.25336 0.00042 0.04744 0.00903 0.05647 -2.19689 D103 -0.16251 0.00024 0.04669 0.01144 0.05805 -0.10446 D104 1.99354 0.00075 0.05069 0.00816 0.05881 2.05236 D105 0.91223 0.00009 0.02906 0.01835 0.04747 0.95970 D106 3.00307 -0.00009 0.02831 0.02075 0.04906 3.05213 D107 -1.12405 0.00041 0.03230 0.01747 0.04982 -1.07424 D108 2.91496 0.00050 -0.01967 0.02594 0.00626 2.92122 D109 -1.29446 -0.00093 -0.03114 0.02833 -0.00279 -1.29724 D110 0.76713 -0.00031 -0.02317 0.03230 0.00910 0.77623 D111 2.93895 0.00067 0.00819 0.01376 0.02197 2.96091 D112 -1.21356 0.00025 0.00581 0.01074 0.01655 -1.19700 D113 0.83242 0.00024 0.00609 0.00985 0.01595 0.84837 D114 0.89031 0.00096 0.01654 0.01258 0.02914 0.91945 D115 3.02099 0.00053 0.01417 0.00957 0.02373 3.04472 D116 -1.21622 0.00052 0.01444 0.00867 0.02312 -1.19309 D117 -1.19999 -0.00086 0.00392 0.00847 0.01239 -1.18761 D118 0.93069 -0.00128 0.00155 0.00546 0.00698 0.93766 D119 2.97666 -0.00129 0.00182 0.00457 0.00637 2.98303 D120 1.04054 -0.00046 -0.00068 -0.00952 -0.01019 1.03035 D121 -3.12354 0.00032 0.00160 -0.00791 -0.00631 -3.12985 D122 -1.03433 0.00022 0.00180 -0.00650 -0.00470 -1.03903 D123 -1.06848 -0.00069 -0.00524 -0.00376 -0.00901 -1.07749 D124 1.05062 0.00009 -0.00296 -0.00216 -0.00513 1.04550 D125 3.13984 -0.00002 -0.00276 -0.00074 -0.00352 3.13632 D126 -3.11867 -0.00051 -0.00233 -0.00541 -0.00773 -3.12640 D127 -0.99956 0.00027 -0.00004 -0.00381 -0.00385 -1.00341 D128 1.08965 0.00017 0.00015 -0.00239 -0.00224 1.08741 D129 -3.10182 0.00052 -0.00081 0.01031 0.00951 -3.09232 D130 1.04134 -0.00020 -0.00276 0.00844 0.00568 1.04702 D131 -1.03749 -0.00019 -0.00254 0.00720 0.00466 -1.03282 D132 -3.13750 0.00044 -0.00370 0.00485 0.00114 -3.13636 D133 -1.05014 0.00010 -0.00757 0.00443 -0.00314 -1.05328 D134 1.01269 -0.00005 -0.00707 0.00275 -0.00432 1.00837 D135 -1.03528 -0.00010 -0.00529 0.00467 -0.00062 -1.03590 D136 1.05208 -0.00044 -0.00916 0.00426 -0.00490 1.04718 D137 3.11491 -0.00059 -0.00866 0.00257 -0.00608 3.10882 D138 1.05509 0.00023 -0.00508 0.00466 -0.00041 1.05468 D139 -3.14073 -0.00012 -0.00894 0.00425 -0.00469 3.13776 D140 -1.07790 -0.00026 -0.00844 0.00257 -0.00587 -1.08377 D141 -2.87478 0.00148 0.03652 0.01953 0.05605 -2.81874 D142 0.34293 -0.00174 -0.00685 -0.02788 -0.03474 0.30819 D143 1.29985 0.00153 0.04160 0.01846 0.06007 1.35992 D144 -1.76562 -0.00168 -0.00177 -0.02895 -0.03072 -1.79633 D145 -0.71628 0.00184 0.04020 0.02109 0.06130 -0.65498 D146 2.50144 -0.00138 -0.00317 -0.02631 -0.02948 2.47195 D147 -3.07884 -0.00157 -0.01993 -0.02267 -0.04259 -3.12142 D148 -0.01091 0.00163 0.02203 0.02322 0.04524 0.03433 Item Value Threshold Converged? Maximum Force 0.004218 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.301077 0.001800 NO RMS Displacement 0.051349 0.001200 NO Predicted change in Energy=-7.039669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.740795 -3.383706 0.636499 2 6 0 1.355965 -2.035635 0.283080 3 6 0 0.667954 -0.798725 0.368687 4 6 0 1.454360 0.356152 0.113359 5 7 0 2.747222 0.263997 -0.232565 6 6 0 3.287926 -0.953801 -0.285620 7 7 0 2.656221 -2.102416 -0.044641 8 7 0 4.636100 -1.041509 -0.657009 9 16 0 5.673847 0.332077 -0.449643 10 8 0 7.019874 -0.167703 -0.737504 11 8 0 5.400626 1.000694 0.822401 12 6 0 5.186624 1.418269 -1.799502 13 1 0 5.806193 2.313624 -1.701985 14 1 0 5.395721 0.907084 -2.739963 15 1 0 4.129877 1.654483 -1.686134 16 6 0 5.270010 -2.367412 -0.709139 17 1 0 5.303402 -2.835087 0.279981 18 1 0 4.685721 -3.002634 -1.376870 19 1 0 6.280392 -2.247517 -1.093938 20 6 0 0.960510 1.758475 0.223311 21 6 0 1.851831 2.735507 0.708267 22 6 0 1.462932 4.066355 0.824170 23 6 0 0.176928 4.424732 0.430564 24 6 0 -0.723585 3.493485 -0.070794 25 6 0 -0.326671 2.159700 -0.167589 26 1 0 -1.021076 1.430930 -0.566896 27 1 0 -1.713877 3.813967 -0.376770 28 9 0 -0.204332 5.714089 0.535597 29 1 0 2.136729 4.823849 1.210987 30 1 0 2.853479 2.434951 0.997186 31 6 0 -0.752355 -0.682127 0.781686 32 6 0 -1.787075 -1.313471 0.212303 33 6 0 -3.214203 -1.187386 0.675562 34 1 0 -3.599313 -2.210172 0.860824 35 8 0 -3.259753 -0.425343 1.864225 36 1 0 -4.198654 -0.199979 2.009956 37 6 0 -4.096285 -0.566583 -0.438643 38 6 0 -5.591704 -0.641946 -0.130922 39 8 0 -5.825254 0.053008 1.096038 40 1 0 -6.776616 -0.050563 1.289858 41 6 0 -6.446421 -0.036064 -1.255647 42 6 0 -7.925646 -0.103714 -0.948648 43 8 0 -8.688702 0.043595 -2.047894 44 1 0 -9.619202 0.005306 -1.752643 45 8 0 -8.406296 -0.286140 0.156663 46 1 0 -6.184723 1.022091 -1.388198 47 1 0 -6.259109 -0.532285 -2.214673 48 1 0 -5.872532 -1.701380 -0.011862 49 1 0 -3.795186 0.480648 -0.566660 50 1 0 -3.912969 -1.085637 -1.388758 51 1 0 -1.638495 -1.959947 -0.653161 52 1 0 -0.969819 -0.018865 1.616022 53 1 0 -0.293613 -3.227403 0.941838 54 6 0 0.751492 -4.332227 -0.574636 55 1 0 1.773422 -4.487791 -0.933939 56 1 0 0.329667 -5.305095 -0.297258 57 1 0 0.157879 -3.932490 -1.405896 58 6 0 1.497507 -4.000418 1.830340 59 1 0 1.448885 -3.348147 2.709541 60 1 0 1.053672 -4.965457 2.100267 61 1 0 2.551480 -4.158667 1.580997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1759632 0.0519866 0.0428561 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3608.0804966618 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.18D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005595 -0.000472 0.001631 Ang= 0.67 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77187142 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000816269 0.001489993 0.000138530 2 6 0.001985531 -0.000255816 0.001179352 3 6 0.000244414 -0.000632186 -0.001048013 4 6 -0.000846384 -0.000363931 0.000567168 5 7 0.000739137 -0.000008146 -0.000292871 6 6 0.000935053 -0.000473349 -0.000501900 7 7 -0.000547194 -0.000098841 0.000747646 8 7 -0.000166710 0.000746547 0.000755521 9 16 0.000904650 0.000078899 0.000381311 10 8 -0.000997187 -0.000045124 -0.000276284 11 8 0.000152664 0.000321693 -0.000175893 12 6 -0.000318678 0.000512582 0.000069347 13 1 -0.000013398 -0.000324662 -0.000158146 14 1 0.000043244 -0.000361306 0.000021510 15 1 0.000358139 0.000045265 -0.000128021 16 6 0.000132293 -0.000631770 -0.000032289 17 1 0.000082949 0.000024207 -0.000020836 18 1 -0.000077475 0.000124366 -0.000178622 19 1 -0.000176964 -0.000005442 -0.000023177 20 6 -0.000403057 0.000499273 -0.000295618 21 6 0.000373892 -0.000179254 0.000139127 22 6 0.000061545 -0.000363503 -0.000071362 23 6 -0.000318620 0.000307065 -0.000172695 24 6 -0.000337534 0.000208504 -0.000621912 25 6 0.000217605 -0.000193944 0.000392217 26 1 0.000146674 -0.000069057 -0.000101004 27 1 -0.000052406 -0.000087458 0.000058995 28 9 -0.000013057 -0.000034512 -0.000079001 29 1 0.000004595 0.000054407 -0.000027075 30 1 -0.000145742 0.000159806 -0.000064826 31 6 -0.002018413 0.000449811 -0.000833183 32 6 -0.000687307 0.000304527 0.000154903 33 6 0.001593534 -0.001396653 0.000600278 34 1 -0.000417738 -0.000004708 -0.000470593 35 8 -0.000282146 0.000301503 -0.000130324 36 1 -0.000669295 -0.000361600 0.000490891 37 6 -0.000254857 0.001253480 -0.000604019 38 6 0.000487015 0.000032292 0.000586212 39 8 0.000513598 -0.000103792 -0.000181133 40 1 -0.000121976 -0.000171835 -0.000035721 41 6 0.000065825 -0.000427059 0.000628548 42 6 -0.000857438 0.000102029 -0.003619223 43 8 0.000335280 0.000061477 0.000956686 44 1 -0.000093666 0.000128925 0.000043892 45 8 0.000286621 -0.000063310 0.001315855 46 1 -0.000353542 0.000258957 0.000333034 47 1 0.000308339 0.000071120 0.000078966 48 1 0.000213476 -0.000186141 -0.000178543 49 1 0.000304698 -0.000322330 0.000219208 50 1 -0.000166586 0.000309652 0.000027020 51 1 -0.000350838 0.000462700 -0.000085756 52 1 0.000002956 -0.000056804 0.000506280 53 1 0.001217344 -0.000198850 0.000511941 54 6 0.000048134 -0.000600449 -0.000011986 55 1 -0.000170604 0.000104696 0.000020438 56 1 -0.000056054 -0.000019473 -0.000036528 57 1 -0.000098852 0.000022367 0.000128837 58 6 -0.000327030 -0.000232984 -0.000391327 59 1 -0.000080479 -0.000018460 -0.000018176 60 1 0.000099655 -0.000045396 -0.000124859 61 1 0.000378636 -0.000097996 -0.000062799 ------------------------------------------------------------------- Cartesian Forces: Max 0.003619223 RMS 0.000556891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002555640 RMS 0.000403202 Search for a local minimum. Step number 21 out of a maximum of 327 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 20 21 DE= -7.23D-04 DEPred=-7.04D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 9.1886D-01 6.9353D-01 Trust test= 1.03D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00132 0.00231 0.00237 0.00252 0.00420 Eigenvalues --- 0.00466 0.00504 0.00528 0.00663 0.00760 Eigenvalues --- 0.00949 0.01158 0.01387 0.01536 0.01595 Eigenvalues --- 0.01676 0.01931 0.02140 0.02431 0.02565 Eigenvalues --- 0.02680 0.02704 0.02715 0.02740 0.02774 Eigenvalues --- 0.02794 0.02805 0.02833 0.02866 0.02869 Eigenvalues --- 0.02880 0.02890 0.02899 0.02945 0.03138 Eigenvalues --- 0.03494 0.03858 0.03925 0.04031 0.04243 Eigenvalues --- 0.04458 0.04575 0.04848 0.04887 0.05014 Eigenvalues --- 0.05245 0.05404 0.05449 0.05514 0.05533 Eigenvalues --- 0.05618 0.05715 0.05797 0.06080 0.06431 Eigenvalues --- 0.07592 0.07609 0.07912 0.07950 0.08304 Eigenvalues --- 0.09048 0.09403 0.09649 0.11984 0.12561 Eigenvalues --- 0.13110 0.15486 0.15705 0.15897 0.15931 Eigenvalues --- 0.15954 0.15982 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16011 0.16040 0.16067 0.16080 Eigenvalues --- 0.16134 0.16201 0.16597 0.17773 0.18186 Eigenvalues --- 0.18358 0.18937 0.19910 0.20466 0.21767 Eigenvalues --- 0.21993 0.22049 0.22979 0.23567 0.23626 Eigenvalues --- 0.23853 0.24402 0.24580 0.24717 0.24957 Eigenvalues --- 0.24981 0.24999 0.25007 0.25054 0.25723 Eigenvalues --- 0.26812 0.26935 0.27571 0.27768 0.27970 Eigenvalues --- 0.28496 0.28657 0.28897 0.29819 0.30450 Eigenvalues --- 0.30717 0.31199 0.31675 0.31847 0.32005 Eigenvalues --- 0.32035 0.32041 0.32054 0.32061 0.32076 Eigenvalues --- 0.32098 0.32108 0.32119 0.32133 0.32164 Eigenvalues --- 0.32184 0.32272 0.32318 0.32353 0.32394 Eigenvalues --- 0.32898 0.33189 0.33198 0.33399 0.33508 Eigenvalues --- 0.33687 0.33958 0.34354 0.38491 0.43156 Eigenvalues --- 0.44051 0.44776 0.46373 0.46485 0.49104 Eigenvalues --- 0.50114 0.50237 0.51433 0.51868 0.53053 Eigenvalues --- 0.53330 0.54485 0.55016 0.56329 0.56369 Eigenvalues --- 0.56554 0.56789 0.57271 0.59552 0.59863 Eigenvalues --- 0.61145 0.66337 0.70793 0.72882 0.75853 Eigenvalues --- 0.78914 1.01616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-1.45457326D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.56639 0.03963 0.13363 0.26035 Iteration 1 RMS(Cart)= 0.06417204 RMS(Int)= 0.00073647 Iteration 2 RMS(Cart)= 0.00196809 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87874 -0.00008 0.00102 -0.00163 -0.00061 2.87813 R2 2.05942 0.00117 0.00090 0.00061 0.00151 2.06093 R3 2.90714 0.00043 -0.00238 0.00381 0.00143 2.90857 R4 2.91423 -0.00018 0.00181 -0.00250 -0.00069 2.91354 R5 2.67957 -0.00256 -0.00223 -0.00156 -0.00380 2.67577 R6 2.53711 0.00027 -0.00005 -0.00050 -0.00055 2.53656 R7 2.68405 -0.00042 -0.00148 0.00025 -0.00123 2.68282 R8 2.80383 -0.00216 0.00033 -0.00426 -0.00393 2.79991 R9 2.53509 -0.00127 -0.00024 -0.00150 -0.00174 2.53335 R10 2.81721 -0.00098 -0.00106 -0.00050 -0.00155 2.81565 R11 2.51994 -0.00041 -0.00051 -0.00001 -0.00051 2.51943 R12 2.51869 -0.00044 0.00047 -0.00149 -0.00102 2.51766 R13 2.64777 0.00019 -0.00006 -0.00061 -0.00068 2.64710 R14 3.27673 -0.00019 -0.00332 0.00175 -0.00157 3.27516 R15 2.77898 0.00014 -0.00022 -0.00039 -0.00060 2.77837 R16 2.76729 0.00099 0.00116 -0.00011 0.00105 2.76835 R17 2.76430 0.00027 0.00037 -0.00005 0.00033 2.76463 R18 3.40115 0.00000 0.00042 -0.00023 0.00019 3.40133 R19 2.06581 -0.00024 -0.00067 0.00031 -0.00035 2.06545 R20 2.06101 0.00022 0.00037 0.00030 0.00067 2.06168 R21 2.05743 0.00033 0.00032 -0.00001 0.00031 2.05774 R22 2.06853 0.00005 -0.00002 0.00030 0.00028 2.06881 R23 2.06211 0.00001 0.00017 -0.00010 0.00007 2.06219 R24 2.05565 0.00016 0.00026 0.00014 0.00040 2.05605 R25 2.66192 -0.00021 -0.00007 -0.00086 -0.00093 2.66098 R26 2.65277 -0.00001 0.00060 -0.00116 -0.00056 2.65221 R27 2.62925 -0.00034 -0.00002 -0.00053 -0.00055 2.62871 R28 2.05025 0.00022 0.00034 0.00032 0.00066 2.05091 R29 2.63016 -0.00038 -0.00030 -0.00079 -0.00109 2.62907 R30 2.05053 0.00001 -0.00007 0.00016 0.00009 2.05062 R31 2.62495 -0.00003 0.00037 -0.00079 -0.00041 2.62454 R32 2.54856 -0.00007 0.00030 -0.00045 -0.00015 2.54841 R33 2.63608 -0.00078 -0.00083 -0.00057 -0.00141 2.63467 R34 2.05016 0.00002 0.00001 0.00010 0.00011 2.05027 R35 2.04645 0.00016 0.00006 0.00034 0.00040 2.04685 R36 2.53071 -0.00030 -0.00058 0.00029 -0.00028 2.53042 R37 2.05566 0.00021 0.00025 0.00052 0.00078 2.05643 R38 2.84540 0.00091 0.00218 -0.00061 0.00158 2.84698 R39 2.06061 -0.00006 0.00037 -0.00152 -0.00116 2.05946 R40 2.09472 0.00041 0.00123 0.00015 0.00139 2.09610 R41 2.66960 -0.00036 -0.00021 0.00105 0.00085 2.67045 R42 2.93055 -0.00077 -0.00378 0.00059 -0.00319 2.92736 R43 1.84533 -0.00056 -0.00008 -0.00061 -0.00069 1.84463 R44 2.88866 0.00081 0.00082 0.00046 0.00128 2.88994 R45 2.07331 0.00021 0.00038 0.00031 0.00070 2.07401 R46 2.07504 -0.00013 -0.00019 -0.00036 -0.00055 2.07448 R47 2.70101 -0.00004 -0.00018 0.00022 0.00004 2.70105 R48 2.90468 -0.00030 0.00013 -0.00016 -0.00003 2.90465 R49 2.08337 0.00018 0.00042 -0.00008 0.00034 2.08371 R50 1.84515 -0.00006 0.00029 -0.00047 -0.00018 1.84497 R51 2.85776 0.00003 0.00036 0.00028 0.00064 2.85840 R52 2.07504 0.00033 0.00045 0.00024 0.00069 2.07573 R53 2.07100 -0.00026 -0.00070 0.00029 -0.00040 2.07059 R54 2.54398 -0.00010 -0.00023 0.00003 -0.00020 2.54378 R55 2.30362 -0.00026 -0.00002 -0.00027 -0.00029 2.30333 R56 1.84620 -0.00012 -0.00001 -0.00020 -0.00021 1.84600 R57 2.06805 0.00018 -0.00101 0.00149 0.00048 2.06853 R58 2.07125 0.00002 -0.00013 0.00019 0.00006 2.07131 R59 2.07281 -0.00001 -0.00034 0.00035 0.00002 2.07283 R60 2.07080 -0.00006 -0.00022 0.00039 0.00017 2.07097 R61 2.07108 0.00014 0.00013 0.00031 0.00045 2.07153 R62 2.06843 -0.00039 0.00071 -0.00182 -0.00111 2.06732 A1 1.89798 -0.00049 -0.00073 -0.00444 -0.00509 1.89289 A2 1.93924 -0.00082 0.00920 -0.01345 -0.00426 1.93498 A3 1.91276 0.00135 -0.00792 0.01533 0.00746 1.92022 A4 1.89189 0.00047 0.00104 -0.00082 0.00022 1.89211 A5 1.88200 -0.00010 -0.00286 0.00348 0.00066 1.88266 A6 1.93851 -0.00041 0.00087 0.00006 0.00088 1.93939 A7 2.16759 -0.00112 -0.00505 0.00322 -0.00179 2.16580 A8 1.98636 0.00123 0.00446 -0.00202 0.00249 1.98885 A9 2.12709 -0.00008 -0.00039 0.00037 0.00001 2.12709 A10 2.01504 0.00053 0.00118 -0.00112 0.00006 2.01510 A11 2.15295 -0.00115 -0.00422 0.00505 0.00085 2.15380 A12 2.11315 0.00061 0.00252 -0.00400 -0.00146 2.11169 A13 2.12245 0.00004 0.00017 0.00077 0.00095 2.12340 A14 2.17508 -0.00029 -0.00065 -0.00025 -0.00090 2.17418 A15 1.98547 0.00025 0.00040 -0.00055 -0.00014 1.98533 A16 2.05304 -0.00033 -0.00111 0.00025 -0.00085 2.05219 A17 2.19894 0.00023 0.00091 -0.00129 -0.00037 2.19857 A18 2.04639 -0.00034 -0.00032 0.00096 0.00064 2.04702 A19 2.03758 0.00010 -0.00057 0.00014 -0.00044 2.03715 A20 2.04911 -0.00039 -0.00073 0.00101 0.00027 2.04938 A21 2.08814 0.00024 0.00154 0.00134 0.00296 2.09110 A22 2.07214 -0.00021 0.00030 -0.00144 -0.00105 2.07109 A23 2.04934 0.00005 0.00313 -0.00133 0.00188 2.05122 A24 1.82993 -0.00007 0.00047 -0.00387 -0.00340 1.82653 A25 1.93295 0.00017 -0.00263 -0.00028 -0.00291 1.93004 A26 1.79914 -0.00077 0.00012 0.00128 0.00140 1.80054 A27 2.09280 -0.00003 0.00142 0.00048 0.00189 2.09469 A28 1.88322 0.00032 -0.00039 0.00071 0.00032 1.88354 A29 1.90264 0.00024 0.00082 0.00171 0.00252 1.90516 A30 1.84831 0.00040 0.00177 0.00092 0.00269 1.85099 A31 1.88806 0.00038 0.00061 0.00102 0.00164 1.88969 A32 1.89188 -0.00043 -0.00206 -0.00103 -0.00309 1.88878 A33 1.93066 -0.00024 -0.00066 -0.00025 -0.00091 1.92975 A34 1.94241 0.00000 0.00233 -0.00201 0.00032 1.94273 A35 1.95796 -0.00008 -0.00187 0.00140 -0.00047 1.95749 A36 1.94586 -0.00018 -0.00079 -0.00029 -0.00108 1.94479 A37 1.89203 0.00031 0.00199 -0.00024 0.00176 1.89378 A38 1.88972 0.00011 0.00051 -0.00068 -0.00017 1.88956 A39 1.89712 -0.00013 -0.00122 0.00006 -0.00116 1.89596 A40 1.91601 0.00000 -0.00009 0.00044 0.00035 1.91636 A41 1.92308 -0.00011 -0.00038 0.00072 0.00034 1.92341 A42 2.05807 0.00020 0.00086 -0.00026 0.00061 2.05868 A43 2.15563 -0.00041 -0.00118 -0.00043 -0.00161 2.15402 A44 2.06897 0.00021 0.00027 0.00067 0.00094 2.06991 A45 2.11211 -0.00011 0.00007 -0.00040 -0.00033 2.11178 A46 2.07569 0.00002 -0.00008 -0.00023 -0.00032 2.07537 A47 2.09538 0.00009 0.00001 0.00063 0.00064 2.09602 A48 2.07259 -0.00011 -0.00039 -0.00017 -0.00056 2.07203 A49 2.12218 0.00002 -0.00010 0.00048 0.00038 2.12256 A50 2.08841 0.00009 0.00049 -0.00031 0.00018 2.08859 A51 2.12757 0.00016 0.00034 0.00036 0.00070 2.12826 A52 2.07756 -0.00002 0.00013 -0.00031 -0.00017 2.07739 A53 2.07805 -0.00015 -0.00047 -0.00005 -0.00052 2.07753 A54 2.07328 0.00004 0.00018 -0.00017 0.00001 2.07329 A55 2.08921 -0.00004 -0.00045 0.00010 -0.00036 2.08886 A56 2.12070 0.00000 0.00027 0.00007 0.00034 2.12104 A57 2.11164 -0.00019 -0.00045 -0.00031 -0.00076 2.11088 A58 2.09243 0.00018 0.00038 0.00011 0.00049 2.09291 A59 2.07897 0.00001 0.00008 0.00019 0.00028 2.07925 A60 2.19472 -0.00039 -0.00393 0.01061 0.00669 2.20141 A61 2.04067 -0.00001 0.00093 -0.00480 -0.00387 2.03680 A62 2.04776 0.00040 0.00296 -0.00581 -0.00285 2.04492 A63 2.16763 0.00014 0.00146 -0.00362 -0.00213 2.16550 A64 2.10792 -0.00052 -0.00451 0.00619 0.00170 2.10963 A65 2.00753 0.00038 0.00305 -0.00257 0.00051 2.00805 A66 1.87910 -0.00036 -0.00414 -0.00029 -0.00443 1.87467 A67 1.91198 -0.00084 -0.00246 -0.00154 -0.00398 1.90800 A68 1.93005 0.00105 0.00344 -0.00142 0.00201 1.93206 A69 1.92399 0.00052 0.00197 0.00307 0.00506 1.92905 A70 1.86694 -0.00036 -0.00081 0.00017 -0.00065 1.86630 A71 1.95008 0.00000 0.00183 0.00008 0.00191 1.95200 A72 1.85570 -0.00043 0.00080 0.00317 0.00397 1.85967 A73 1.97368 0.00083 0.00112 0.00065 0.00178 1.97546 A74 1.88582 0.00015 0.00398 -0.00023 0.00375 1.88956 A75 1.91504 -0.00057 -0.00246 -0.00110 -0.00356 1.91149 A76 1.91668 -0.00042 -0.00244 -0.00153 -0.00396 1.91271 A77 1.89041 -0.00014 0.00014 0.00223 0.00237 1.89278 A78 1.88012 0.00012 -0.00045 -0.00008 -0.00053 1.87959 A79 1.88461 0.00063 -0.00064 -0.00027 -0.00091 1.88370 A80 1.95762 -0.00012 0.00009 0.00164 0.00173 1.95935 A81 1.89475 0.00002 0.00080 -0.00001 0.00079 1.89554 A82 1.92369 -0.00035 0.00037 0.00092 0.00129 1.92498 A83 1.91018 -0.00011 0.00025 -0.00158 -0.00133 1.90885 A84 1.89248 -0.00007 -0.00085 -0.00078 -0.00163 1.89085 A85 1.85254 -0.00037 -0.00018 -0.00150 -0.00168 1.85086 A86 1.95815 -0.00079 -0.00130 0.00029 -0.00101 1.95713 A87 1.91309 -0.00017 -0.00158 0.00027 -0.00131 1.91179 A88 1.94637 0.00043 0.00101 0.00056 0.00158 1.94794 A89 1.87626 0.00059 0.00050 0.00055 0.00105 1.87731 A90 1.90136 0.00007 0.00041 -0.00047 -0.00006 1.90130 A91 1.86498 -0.00009 0.00105 -0.00127 -0.00023 1.86476 A92 1.96468 -0.00002 -0.00001 -0.00016 -0.00018 1.96450 A93 2.18516 0.00008 0.00021 0.00065 0.00086 2.18602 A94 2.13325 -0.00004 -0.00031 -0.00031 -0.00062 2.13263 A95 1.86377 -0.00021 -0.00053 -0.00009 -0.00062 1.86315 A96 1.93116 -0.00014 0.00316 -0.00400 -0.00084 1.93032 A97 1.92342 0.00013 -0.00240 0.00309 0.00069 1.92411 A98 1.94783 -0.00004 -0.00126 0.00117 -0.00009 1.94775 A99 1.89262 -0.00002 0.00124 -0.00152 -0.00028 1.89234 A100 1.88425 0.00003 -0.00154 0.00096 -0.00058 1.88367 A101 1.88281 0.00004 0.00082 0.00028 0.00111 1.88392 A102 1.94046 0.00007 0.00118 -0.00164 -0.00046 1.94000 A103 1.92206 -0.00012 0.00128 -0.00199 -0.00070 1.92136 A104 1.93260 -0.00002 -0.00221 0.00232 0.00011 1.93271 A105 1.88447 0.00002 0.00050 -0.00004 0.00046 1.88493 A106 1.88762 -0.00002 0.00082 -0.00033 0.00049 1.88811 A107 1.89521 0.00005 -0.00159 0.00173 0.00015 1.89536 D1 0.01424 -0.00015 0.12839 -0.11591 0.01247 0.02670 D2 3.08633 0.00029 0.11565 -0.09057 0.02507 3.11140 D3 2.09517 -0.00038 0.13489 -0.12786 0.00700 2.10217 D4 -1.11593 0.00006 0.12214 -0.10253 0.01960 -1.09633 D5 -2.03910 -0.00052 0.13662 -0.12626 0.01039 -2.02871 D6 1.03299 -0.00007 0.12388 -0.10092 0.02300 1.05598 D7 1.02324 0.00058 0.01896 0.00262 0.02158 1.04482 D8 3.11629 0.00055 0.02098 0.00016 0.02115 3.13744 D9 -1.07534 0.00066 0.01961 0.00334 0.02295 -1.05240 D10 3.10781 -0.00022 0.02438 -0.01142 0.01295 3.12076 D11 -1.08233 -0.00025 0.02640 -0.01388 0.01251 -1.06982 D12 1.00923 -0.00014 0.02503 -0.01071 0.01431 1.02354 D13 -1.11081 -0.00029 0.02204 -0.00764 0.01441 -1.09640 D14 0.98224 -0.00032 0.02405 -0.01010 0.01397 0.99621 D15 3.07379 -0.00021 0.02269 -0.00693 0.01577 3.08956 D16 1.04112 0.00014 0.00144 -0.00763 -0.00621 1.03491 D17 3.12908 0.00014 0.00367 -0.01003 -0.00639 3.12269 D18 -1.05778 0.00012 0.00110 -0.00767 -0.00659 -1.06437 D19 -1.02219 0.00004 0.00818 -0.01284 -0.00464 -1.02683 D20 1.06577 0.00004 0.01041 -0.01524 -0.00482 1.06095 D21 -3.12109 0.00002 0.00784 -0.01288 -0.00502 -3.12611 D22 -3.09272 -0.00024 0.00817 -0.01401 -0.00583 -3.09855 D23 -1.00476 -0.00024 0.01040 -0.01642 -0.00601 -1.01077 D24 1.09156 -0.00025 0.00784 -0.01405 -0.00621 1.08535 D25 3.04393 0.00040 -0.01647 0.03234 0.01579 3.05972 D26 -0.02948 0.00039 -0.00931 0.03375 0.02442 -0.00507 D27 -0.02278 -0.00012 -0.00297 0.00511 0.00214 -0.02063 D28 -3.09619 -0.00014 0.00418 0.00653 0.01077 -3.08542 D29 -3.07019 -0.00014 0.01461 -0.02582 -0.01131 -3.08150 D30 0.00371 0.00025 0.00189 -0.00101 0.00090 0.00461 D31 0.04102 -0.00011 -0.00060 -0.00246 -0.00307 0.03795 D32 -3.07814 0.00004 0.00258 -0.00108 0.00148 -3.07666 D33 3.11612 -0.00017 -0.00795 -0.00345 -0.01138 3.10475 D34 -0.00304 -0.00002 -0.00477 -0.00208 -0.00682 -0.00985 D35 -0.96997 0.00068 -0.02964 0.05379 0.02413 -0.94584 D36 2.18011 0.00064 -0.02671 0.05429 0.02756 2.20767 D37 2.24351 0.00068 -0.02200 0.05514 0.03315 2.27666 D38 -0.88960 0.00064 -0.01907 0.05564 0.03658 -0.85302 D39 -0.03911 0.00024 0.00505 -0.00411 0.00096 -0.03815 D40 3.08232 0.00010 0.00217 -0.00534 -0.00315 3.07916 D41 2.50891 -0.00010 -0.00477 -0.01004 -0.01482 2.49410 D42 -0.66746 -0.00013 -0.00617 -0.01078 -0.01695 -0.68441 D43 -0.61180 0.00004 -0.00182 -0.00878 -0.01059 -0.62240 D44 2.49500 0.00002 -0.00321 -0.00951 -0.01273 2.48228 D45 0.01853 -0.00010 -0.00659 0.00911 0.00253 0.02106 D46 3.13386 -0.00037 -0.00418 -0.00029 -0.00448 3.12938 D47 -0.00075 -0.00014 0.00310 -0.00654 -0.00347 -0.00423 D48 -3.11620 0.00013 0.00070 0.00280 0.00348 -3.11271 D49 0.39908 0.00046 0.00237 0.00808 0.01044 0.40952 D50 3.12795 0.00067 0.01718 0.00393 0.02114 -3.13410 D51 -2.76631 0.00022 0.00458 -0.00046 0.00409 -2.76222 D52 -0.03744 0.00043 0.01939 -0.00461 0.01479 -0.02265 D53 2.99546 0.00039 0.00833 0.00530 0.01362 3.00908 D54 0.71437 0.00036 0.00796 0.00771 0.01565 0.73001 D55 -1.31840 0.00042 0.00812 0.00517 0.01328 -1.30513 D56 0.26130 0.00024 -0.00571 0.00943 0.00373 0.26503 D57 -2.01979 0.00021 -0.00609 0.01183 0.00576 -2.01403 D58 2.23063 0.00027 -0.00592 0.00929 0.00339 2.23401 D59 -1.11458 -0.00014 -0.00206 -0.00853 -0.01058 -1.12516 D60 0.97300 -0.00021 -0.00277 -0.00878 -0.01154 0.96146 D61 3.05913 -0.00010 -0.00179 -0.00844 -0.01023 3.04890 D62 1.62341 0.00012 0.01211 -0.01195 0.00015 1.62356 D63 -2.57219 0.00005 0.01140 -0.01221 -0.00081 -2.57300 D64 -0.48606 0.00015 0.01237 -0.01187 0.00050 -0.48557 D65 3.12575 0.00008 0.01973 -0.00986 0.00987 3.13562 D66 -1.08721 0.00021 0.02021 -0.00916 0.01106 -1.07615 D67 1.03984 0.00009 0.01710 -0.00747 0.00963 1.04947 D68 -1.22744 -0.00021 0.02016 -0.01336 0.00680 -1.22064 D69 0.84278 -0.00009 0.02064 -0.01265 0.00799 0.85077 D70 2.96983 -0.00021 0.01753 -0.01097 0.00656 2.97639 D71 1.07154 0.00018 0.02232 -0.01095 0.01137 1.08291 D72 -3.14142 0.00030 0.02280 -0.01024 0.01256 -3.12886 D73 -1.01437 0.00018 0.01969 -0.00855 0.01113 -1.00324 D74 3.12999 -0.00005 -0.00213 -0.00047 -0.00260 3.12739 D75 -0.01611 -0.00005 -0.00309 0.00018 -0.00290 -0.01901 D76 0.02141 -0.00002 -0.00077 0.00025 -0.00052 0.02089 D77 -3.12469 -0.00002 -0.00173 0.00090 -0.00082 -3.12551 D78 -3.11493 0.00003 0.00142 0.00147 0.00289 -3.11204 D79 0.00822 0.00004 0.00191 0.00122 0.00313 0.01135 D80 -0.00833 0.00000 0.00003 0.00072 0.00074 -0.00759 D81 3.11483 0.00002 0.00051 0.00047 0.00098 3.11580 D82 -0.01791 0.00003 0.00093 -0.00064 0.00029 -0.01762 D83 3.12476 -0.00001 -0.00014 -0.00093 -0.00107 3.12369 D84 3.12824 0.00003 0.00190 -0.00130 0.00060 3.12885 D85 -0.01228 -0.00001 0.00083 -0.00159 -0.00075 -0.01303 D86 0.00114 -0.00002 -0.00034 0.00008 -0.00026 0.00088 D87 -3.13716 0.00000 0.00003 0.00002 0.00005 -3.13711 D88 -3.14150 0.00002 0.00070 0.00037 0.00107 -3.14043 D89 0.00338 0.00004 0.00107 0.00031 0.00138 0.00476 D90 0.01158 0.00001 -0.00038 0.00086 0.00048 0.01206 D91 -3.13041 0.00006 0.00084 0.00108 0.00192 -3.12849 D92 -3.13330 -0.00001 -0.00075 0.00092 0.00017 -3.13313 D93 0.00789 0.00004 0.00047 0.00114 0.00161 0.00950 D94 -0.00778 0.00000 0.00054 -0.00126 -0.00072 -0.00850 D95 -3.13108 -0.00001 0.00005 -0.00101 -0.00096 -3.13203 D96 3.13421 -0.00005 -0.00070 -0.00148 -0.00218 3.13203 D97 0.01092 -0.00006 -0.00119 -0.00123 -0.00242 0.00850 D98 3.12263 0.00007 -0.00288 0.00269 -0.00023 3.12240 D99 -0.03478 0.00036 0.00816 0.00297 0.01117 -0.02361 D100 -0.02748 0.00010 -0.00584 0.00219 -0.00368 -0.03116 D101 3.09830 0.00040 0.00521 0.00248 0.00772 3.10602 D102 -2.19689 0.00030 0.01424 0.02120 0.03542 -2.16146 D103 -0.10446 0.00023 0.01282 0.02385 0.03663 -0.06783 D104 2.05236 0.00037 0.01576 0.02193 0.03767 2.09003 D105 0.95970 0.00002 0.00371 0.02086 0.02461 0.98431 D106 3.05213 -0.00004 0.00230 0.02351 0.02582 3.07795 D107 -1.07424 0.00010 0.00524 0.02159 0.02686 -1.04738 D108 2.92122 0.00007 -0.01628 -0.02706 -0.04334 2.87788 D109 -1.29724 -0.00057 -0.02166 -0.02651 -0.04816 -1.34541 D110 0.77623 -0.00068 -0.02016 -0.02422 -0.04439 0.73184 D111 2.96091 -0.00011 -0.00051 -0.02149 -0.02199 2.93892 D112 -1.19700 0.00000 -0.00006 -0.02316 -0.02322 -1.22022 D113 0.84837 -0.00009 0.00031 -0.02399 -0.02368 0.82468 D114 0.91945 -0.00003 0.00308 -0.02048 -0.01740 0.90205 D115 3.04472 0.00007 0.00354 -0.02215 -0.01862 3.02610 D116 -1.19309 -0.00001 0.00390 -0.02299 -0.01909 -1.21218 D117 -1.18761 -0.00044 0.00007 -0.02441 -0.02434 -1.21195 D118 0.93766 -0.00033 0.00053 -0.02609 -0.02556 0.91210 D119 2.98303 -0.00042 0.00089 -0.02692 -0.02603 2.95700 D120 1.03035 0.00035 0.00560 -0.00756 -0.00195 1.02839 D121 -3.12985 0.00027 0.00570 -0.00556 0.00014 -3.12972 D122 -1.03903 0.00012 0.00522 -0.00552 -0.00030 -1.03933 D123 -1.07749 -0.00009 0.00150 -0.00662 -0.00512 -1.08261 D124 1.04550 -0.00018 0.00159 -0.00462 -0.00303 1.04247 D125 3.13632 -0.00032 0.00112 -0.00458 -0.00347 3.13285 D126 -3.12640 0.00008 0.00332 -0.00695 -0.00363 -3.13003 D127 -1.00341 -0.00001 0.00341 -0.00495 -0.00154 -1.00495 D128 1.08741 -0.00015 0.00294 -0.00491 -0.00197 1.08543 D129 -3.09232 -0.00012 -0.00404 0.00779 0.00375 -3.08857 D130 1.04702 -0.00016 -0.00397 0.00538 0.00140 1.04842 D131 -1.03282 0.00020 -0.00331 0.00675 0.00344 -1.02938 D132 -3.13636 -0.00027 -0.00045 -0.00428 -0.00473 -3.14109 D133 -1.05328 -0.00015 -0.00169 -0.00324 -0.00493 -1.05821 D134 1.00837 -0.00010 -0.00078 -0.00430 -0.00508 1.00329 D135 -1.03590 0.00020 -0.00094 -0.00291 -0.00384 -1.03975 D136 1.04718 0.00033 -0.00218 -0.00186 -0.00405 1.04313 D137 3.10882 0.00037 -0.00127 -0.00292 -0.00419 3.10463 D138 1.05468 -0.00018 -0.00094 -0.00477 -0.00570 1.04898 D139 3.13776 -0.00005 -0.00218 -0.00372 -0.00591 3.13186 D140 -1.08377 -0.00001 -0.00127 -0.00478 -0.00605 -1.08983 D141 -2.81874 -0.00074 0.00248 -0.01817 -0.01569 -2.83443 D142 0.30819 0.00052 0.01356 -0.00471 0.00886 0.31705 D143 1.35992 -0.00044 0.00489 -0.01903 -0.01415 1.34577 D144 -1.79633 0.00082 0.01597 -0.00557 0.01040 -1.78593 D145 -0.65498 -0.00068 0.00318 -0.01759 -0.01441 -0.66939 D146 2.47195 0.00058 0.01426 -0.00412 0.01014 2.48209 D147 -3.12142 0.00063 0.00565 0.00679 0.01244 -3.10898 D148 0.03433 -0.00059 -0.00505 -0.00622 -0.01126 0.02307 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.335404 0.001800 NO RMS Displacement 0.064583 0.001200 NO Predicted change in Energy=-3.219537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.676170 -3.353699 0.634112 2 6 0 1.325384 -2.019657 0.289870 3 6 0 0.660342 -0.771610 0.360791 4 6 0 1.468212 0.366075 0.099000 5 7 0 2.760937 0.249082 -0.236198 6 6 0 3.280418 -0.978215 -0.273256 7 7 0 2.626073 -2.112624 -0.028423 8 7 0 4.627645 -1.094519 -0.638833 9 16 0 5.696192 0.254194 -0.431560 10 8 0 7.027303 -0.277822 -0.733497 11 8 0 5.445902 0.916695 0.848576 12 6 0 5.224912 1.360165 -1.771110 13 1 0 5.870935 2.237131 -1.680484 14 1 0 5.404978 0.847622 -2.717232 15 1 0 4.176901 1.625516 -1.640775 16 6 0 5.228942 -2.434848 -0.698854 17 1 0 5.255034 -2.906100 0.288949 18 1 0 4.627019 -3.054982 -1.365168 19 1 0 6.240457 -2.337677 -1.087665 20 6 0 0.998683 1.776817 0.195896 21 6 0 1.898294 2.739218 0.693211 22 6 0 1.531949 4.077311 0.794810 23 6 0 0.260944 4.456199 0.374627 24 6 0 -0.646687 3.539266 -0.139511 25 6 0 -0.273161 2.198539 -0.221650 26 1 0 -0.973399 1.480135 -0.630027 27 1 0 -1.624111 3.877011 -0.467692 28 9 0 -0.098820 5.752705 0.465479 29 1 0 2.211361 4.824511 1.191825 30 1 0 2.888460 2.421044 1.003377 31 6 0 -0.754450 -0.623612 0.775201 32 6 0 -1.804594 -1.258900 0.239811 33 6 0 -3.224541 -1.090729 0.714345 34 1 0 -3.608436 -2.097892 0.976250 35 8 0 -3.242252 -0.244086 1.845651 36 1 0 -4.169667 0.033620 1.970651 37 6 0 -4.122196 -0.548181 -0.425633 38 6 0 -5.615211 -0.620234 -0.102455 39 8 0 -5.845915 0.142891 1.083889 40 1 0 -6.794022 0.038162 1.292031 41 6 0 -6.486337 -0.092479 -1.253631 42 6 0 -7.962311 -0.164406 -0.930699 43 8 0 -8.736132 -0.072456 -2.028312 44 1 0 -9.663378 -0.097561 -1.721982 45 8 0 -8.432856 -0.281353 0.187582 46 1 0 -6.240409 0.960359 -1.447535 47 1 0 -6.299010 -0.638938 -2.184693 48 1 0 -5.884832 -1.673389 0.081959 49 1 0 -3.837851 0.493692 -0.621080 50 1 0 -3.937224 -1.122179 -1.342917 51 1 0 -1.675524 -1.947333 -0.595117 52 1 0 -0.956421 0.075777 1.584078 53 1 0 -0.363964 -3.171340 0.906638 54 6 0 0.702092 -4.304464 -0.575996 55 1 0 1.732032 -4.495486 -0.893688 56 1 0 0.236541 -5.262093 -0.315950 57 1 0 0.157409 -3.885040 -1.430737 58 6 0 1.380546 -3.984904 1.851696 59 1 0 1.324431 -3.326725 2.726148 60 1 0 0.901784 -4.935972 2.112321 61 1 0 2.435836 -4.173751 1.633775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760256 0.0517233 0.0426366 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.9169527262 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.19D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007124 -0.000084 0.004024 Ang= 0.94 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77203431 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000163523 0.000816457 -0.000079720 2 6 0.000851891 -0.000719574 0.000055093 3 6 0.000816864 -0.000371257 -0.000887735 4 6 -0.000492981 0.000390147 0.000886977 5 7 0.000439040 0.000428451 0.000162388 6 6 0.000113848 -0.000887786 -0.000419416 7 7 -0.000510716 0.000426885 -0.000084144 8 7 0.000162699 0.000187897 0.000483726 9 16 -0.000050795 0.000180438 -0.000594825 10 8 -0.000414499 0.000134043 0.000360573 11 8 0.000133953 -0.000161192 0.000148262 12 6 0.000004418 0.000272202 0.000165118 13 1 -0.000092284 -0.000054489 -0.000117054 14 1 0.000141812 -0.000049784 -0.000059062 15 1 0.000134152 -0.000105512 -0.000080262 16 6 -0.000170761 -0.000091808 -0.000042095 17 1 -0.000054676 -0.000029574 -0.000008510 18 1 -0.000010499 0.000027061 0.000005515 19 1 -0.000049200 0.000013784 -0.000111461 20 6 -0.000281501 0.000199909 -0.000363862 21 6 -0.000024629 0.000046910 0.000006865 22 6 -0.000045068 0.000015956 0.000128755 23 6 -0.000059943 0.000129654 0.000135160 24 6 0.000078202 -0.000109672 -0.000371778 25 6 0.000152811 -0.000264459 0.000010027 26 1 0.000099419 -0.000008246 -0.000141596 27 1 -0.000031836 -0.000007414 0.000026447 28 9 0.000045560 -0.000035552 0.000041258 29 1 -0.000007810 0.000004949 -0.000042184 30 1 0.000025900 -0.000003676 0.000017491 31 6 -0.000926394 0.000431160 0.000183652 32 6 -0.000220141 0.000334594 0.000218059 33 6 0.000859905 -0.001071145 0.000807806 34 1 0.000218124 0.000400823 0.000051924 35 8 0.000437646 -0.000182378 0.000055805 36 1 -0.000480610 -0.000133986 -0.000973187 37 6 0.000215110 0.000612336 -0.000213265 38 6 0.000086973 0.000437701 -0.000159663 39 8 0.000028326 -0.000582968 0.000059789 40 1 0.000000847 0.000130557 0.000138766 41 6 -0.000129595 -0.000163263 0.000073843 42 6 0.000102280 0.000321667 -0.000230136 43 8 -0.000119935 -0.000181612 0.000088375 44 1 -0.000012093 0.000069349 -0.000010295 45 8 -0.000213333 0.000125764 0.000170745 46 1 -0.000001371 0.000060031 0.000053676 47 1 0.000060622 0.000076813 -0.000012111 48 1 0.000016294 -0.000060793 -0.000057264 49 1 -0.000160942 -0.000138347 0.000056357 50 1 0.000083266 -0.000079431 -0.000004968 51 1 -0.000377897 -0.000104097 0.000062440 52 1 -0.000164696 -0.000473447 0.000419496 53 1 0.000212760 0.000365510 -0.000025690 54 6 -0.000017900 -0.000218943 -0.000020153 55 1 0.000048434 0.000010379 0.000071486 56 1 -0.000019708 0.000008856 -0.000017447 57 1 -0.000020306 0.000030025 0.000026049 58 6 0.000011887 -0.000449635 0.000007914 59 1 -0.000124383 -0.000007146 -0.000132573 60 1 -0.000017819 -0.000002373 0.000040860 61 1 -0.000115199 0.000059251 0.000039762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071145 RMS 0.000300573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001316610 RMS 0.000261202 Search for a local minimum. Step number 22 out of a maximum of 327 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 20 21 22 DE= -1.63D-04 DEPred=-3.22D-04 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.1664D+00 5.3983D-01 Trust test= 5.06D-01 RLast= 1.80D-01 DXMaxT set to 6.94D-01 ITU= 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00148 0.00228 0.00234 0.00270 0.00338 Eigenvalues --- 0.00491 0.00504 0.00543 0.00719 0.00943 Eigenvalues --- 0.01015 0.01193 0.01395 0.01525 0.01620 Eigenvalues --- 0.01713 0.01902 0.02098 0.02429 0.02477 Eigenvalues --- 0.02681 0.02711 0.02732 0.02764 0.02774 Eigenvalues --- 0.02791 0.02810 0.02833 0.02867 0.02869 Eigenvalues --- 0.02883 0.02892 0.02902 0.02950 0.03218 Eigenvalues --- 0.03522 0.03867 0.03949 0.03978 0.04305 Eigenvalues --- 0.04402 0.04557 0.04798 0.04875 0.05010 Eigenvalues --- 0.05325 0.05406 0.05451 0.05516 0.05536 Eigenvalues --- 0.05670 0.05759 0.05952 0.06090 0.06427 Eigenvalues --- 0.07598 0.07617 0.07901 0.07946 0.08319 Eigenvalues --- 0.09025 0.09397 0.09693 0.11949 0.12707 Eigenvalues --- 0.13113 0.15486 0.15634 0.15798 0.15922 Eigenvalues --- 0.15961 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16011 0.16017 0.16046 0.16074 0.16126 Eigenvalues --- 0.16138 0.16149 0.16695 0.17827 0.18224 Eigenvalues --- 0.18372 0.19204 0.19912 0.20444 0.21987 Eigenvalues --- 0.22038 0.22430 0.22975 0.23570 0.23641 Eigenvalues --- 0.23817 0.24418 0.24595 0.24709 0.24961 Eigenvalues --- 0.24979 0.24998 0.25007 0.25057 0.25666 Eigenvalues --- 0.26786 0.26925 0.27535 0.27770 0.27974 Eigenvalues --- 0.28549 0.28674 0.28898 0.29826 0.30445 Eigenvalues --- 0.30722 0.31228 0.31680 0.31846 0.32005 Eigenvalues --- 0.32032 0.32037 0.32055 0.32062 0.32076 Eigenvalues --- 0.32100 0.32108 0.32127 0.32140 0.32164 Eigenvalues --- 0.32184 0.32261 0.32320 0.32353 0.32392 Eigenvalues --- 0.32914 0.33192 0.33200 0.33399 0.33622 Eigenvalues --- 0.33686 0.34171 0.34408 0.38491 0.43150 Eigenvalues --- 0.44229 0.44786 0.46310 0.46706 0.48888 Eigenvalues --- 0.50099 0.50219 0.51107 0.52066 0.53050 Eigenvalues --- 0.53301 0.54544 0.55007 0.56316 0.56370 Eigenvalues --- 0.56537 0.56900 0.57270 0.59552 0.59880 Eigenvalues --- 0.61151 0.68611 0.70606 0.72924 0.75905 Eigenvalues --- 0.78911 1.01616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.14677533D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89357 0.46069 -0.15761 -0.25258 0.05593 Iteration 1 RMS(Cart)= 0.10118012 RMS(Int)= 0.00374531 Iteration 2 RMS(Cart)= 0.00686894 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00002528 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87813 0.00007 -0.00099 -0.00037 -0.00136 2.87676 R2 2.06093 0.00015 -0.00065 0.00167 0.00102 2.06195 R3 2.90857 0.00010 0.00096 0.00278 0.00374 2.91232 R4 2.91354 -0.00030 -0.00066 -0.00287 -0.00353 2.91000 R5 2.67577 0.00009 0.00032 -0.00200 -0.00167 2.67410 R6 2.53656 0.00070 0.00009 0.00099 0.00109 2.53765 R7 2.68282 0.00020 0.00058 0.00081 0.00139 2.68421 R8 2.79991 -0.00079 -0.00048 -0.00387 -0.00435 2.79556 R9 2.53335 -0.00047 -0.00028 -0.00147 -0.00176 2.53159 R10 2.81565 -0.00049 -0.00001 -0.00134 -0.00135 2.81430 R11 2.51943 0.00019 0.00011 0.00015 0.00025 2.51968 R12 2.51766 0.00011 -0.00021 -0.00052 -0.00073 2.51693 R13 2.64710 0.00033 -0.00002 0.00102 0.00100 2.64809 R14 3.27516 -0.00004 0.00032 0.00058 0.00089 3.27606 R15 2.77837 0.00029 0.00027 0.00052 0.00078 2.77916 R16 2.76835 0.00039 -0.00013 0.00200 0.00188 2.77022 R17 2.76463 0.00001 0.00003 0.00067 0.00070 2.76532 R18 3.40133 -0.00009 -0.00046 -0.00050 -0.00096 3.40037 R19 2.06545 -0.00010 -0.00007 -0.00035 -0.00042 2.06503 R20 2.06168 -0.00003 0.00007 0.00015 0.00023 2.06191 R21 2.05774 0.00016 -0.00001 0.00046 0.00045 2.05819 R22 2.06881 -0.00003 -0.00009 0.00010 0.00001 2.06882 R23 2.06219 -0.00002 -0.00020 -0.00016 -0.00036 2.06183 R24 2.05605 0.00001 -0.00012 0.00026 0.00014 2.05619 R25 2.66098 0.00005 -0.00018 0.00000 -0.00018 2.66080 R26 2.65221 0.00025 -0.00017 0.00035 0.00018 2.65239 R27 2.62871 0.00008 0.00014 -0.00016 -0.00002 2.62869 R28 2.05091 -0.00002 0.00010 0.00012 0.00023 2.05114 R29 2.62907 0.00012 0.00007 -0.00012 -0.00004 2.62903 R30 2.05062 -0.00003 -0.00001 -0.00005 -0.00006 2.05056 R31 2.62454 0.00028 0.00009 0.00023 0.00032 2.62486 R32 2.54841 0.00006 -0.00018 -0.00019 -0.00036 2.54805 R33 2.63467 -0.00016 0.00015 -0.00073 -0.00058 2.63409 R34 2.05027 -0.00002 -0.00003 -0.00004 -0.00007 2.05020 R35 2.04685 0.00014 -0.00003 0.00038 0.00035 2.04720 R36 2.53042 0.00014 0.00004 0.00032 0.00036 2.53079 R37 2.05643 -0.00017 0.00042 -0.00030 0.00012 2.05655 R38 2.84698 0.00102 -0.00118 0.00324 0.00206 2.84904 R39 2.05946 0.00025 -0.00033 -0.00031 -0.00064 2.05882 R40 2.09610 0.00002 0.00007 0.00066 0.00073 2.09683 R41 2.67045 -0.00071 0.00083 -0.00114 -0.00031 2.67014 R42 2.92736 -0.00059 0.00082 -0.00305 -0.00222 2.92514 R43 1.84463 -0.00046 -0.00006 -0.00094 -0.00099 1.84364 R44 2.88994 -0.00025 -0.00041 0.00039 -0.00002 2.88992 R45 2.07401 0.00007 -0.00004 0.00044 0.00040 2.07441 R46 2.07448 0.00001 -0.00016 -0.00023 -0.00039 2.07409 R47 2.70105 -0.00022 -0.00022 -0.00032 -0.00054 2.70051 R48 2.90465 -0.00034 0.00039 -0.00102 -0.00063 2.90401 R49 2.08371 0.00005 -0.00011 0.00052 0.00041 2.08412 R50 1.84497 -0.00007 -0.00006 -0.00020 -0.00027 1.84471 R51 2.85840 -0.00030 0.00006 -0.00044 -0.00038 2.85802 R52 2.07573 0.00005 -0.00015 0.00042 0.00027 2.07600 R53 2.07059 -0.00009 0.00013 -0.00041 -0.00028 2.07031 R54 2.54378 0.00008 0.00010 0.00005 0.00014 2.54392 R55 2.30333 -0.00010 0.00003 -0.00019 -0.00016 2.30317 R56 1.84600 -0.00002 0.00003 -0.00015 -0.00011 1.84588 R57 2.06853 -0.00004 0.00045 0.00071 0.00116 2.06969 R58 2.07131 0.00001 -0.00008 0.00012 0.00004 2.07136 R59 2.07283 -0.00002 0.00015 0.00001 0.00016 2.07299 R60 2.07097 -0.00014 0.00022 -0.00004 0.00018 2.07115 R61 2.07153 -0.00004 -0.00002 0.00010 0.00008 2.07161 R62 2.06732 0.00013 -0.00054 -0.00115 -0.00169 2.06563 A1 1.89289 0.00006 0.00049 -0.00354 -0.00318 1.88972 A2 1.93498 -0.00026 -0.00464 -0.00973 -0.01439 1.92058 A3 1.92022 0.00024 0.00287 0.01143 0.01429 1.93451 A4 1.89211 0.00013 0.00017 0.00066 0.00076 1.89288 A5 1.88266 -0.00004 0.00068 0.00214 0.00280 1.88546 A6 1.93939 -0.00013 0.00060 -0.00089 -0.00020 1.93919 A7 2.16580 0.00090 0.00219 0.00166 0.00376 2.16956 A8 1.98885 -0.00067 -0.00210 -0.00053 -0.00272 1.98613 A9 2.12709 -0.00022 0.00013 -0.00027 -0.00019 2.12690 A10 2.01510 -0.00003 -0.00048 0.00015 -0.00032 2.01478 A11 2.15380 0.00113 0.00130 0.00291 0.00420 2.15800 A12 2.11169 -0.00110 -0.00082 -0.00310 -0.00393 2.10776 A13 2.12340 0.00031 0.00036 0.00042 0.00078 2.12417 A14 2.17418 -0.00096 -0.00018 -0.00251 -0.00270 2.17149 A15 1.98533 0.00066 -0.00022 0.00216 0.00193 1.98726 A16 2.05219 -0.00010 -0.00020 -0.00030 -0.00051 2.05168 A17 2.19857 0.00008 0.00016 0.00024 0.00036 2.19893 A18 2.04702 -0.00049 -0.00054 -0.00091 -0.00150 2.04552 A19 2.03715 0.00042 0.00030 0.00099 0.00124 2.03839 A20 2.04938 -0.00004 0.00002 -0.00008 -0.00003 2.04935 A21 2.09110 -0.00037 -0.00068 0.00028 -0.00041 2.09069 A22 2.07109 0.00025 0.00017 0.00029 0.00046 2.07155 A23 2.05122 0.00014 0.00014 -0.00056 -0.00042 2.05080 A24 1.82653 0.00052 -0.00092 0.00131 0.00039 1.82692 A25 1.93004 0.00017 0.00069 0.00016 0.00084 1.93089 A26 1.80054 -0.00061 0.00019 -0.00254 -0.00235 1.79820 A27 2.09469 -0.00003 -0.00100 0.00149 0.00048 2.09518 A28 1.88354 0.00000 0.00080 -0.00004 0.00076 1.88430 A29 1.90516 -0.00014 0.00038 -0.00093 -0.00056 1.90460 A30 1.85099 0.00001 -0.00091 0.00131 0.00040 1.85139 A31 1.88969 0.00002 0.00086 0.00081 0.00167 1.89137 A32 1.88878 -0.00001 0.00054 -0.00135 -0.00080 1.88798 A33 1.92975 0.00000 -0.00008 -0.00006 -0.00014 1.92961 A34 1.94273 0.00007 -0.00056 0.00029 -0.00027 1.94245 A35 1.95749 -0.00009 0.00014 -0.00089 -0.00075 1.95675 A36 1.94479 0.00005 -0.00020 0.00022 0.00003 1.94481 A37 1.89378 -0.00002 0.00034 -0.00003 0.00031 1.89409 A38 1.88956 0.00017 0.00013 0.00046 0.00059 1.89015 A39 1.89596 -0.00003 0.00014 -0.00030 -0.00015 1.89580 A40 1.91636 -0.00009 -0.00025 -0.00027 -0.00053 1.91583 A41 1.92341 -0.00007 -0.00017 -0.00007 -0.00024 1.92317 A42 2.05868 0.00046 -0.00056 0.00132 0.00076 2.05944 A43 2.15402 -0.00058 0.00014 -0.00181 -0.00167 2.15236 A44 2.06991 0.00012 0.00042 0.00047 0.00089 2.07080 A45 2.11178 -0.00007 -0.00023 -0.00027 -0.00050 2.11129 A46 2.07537 0.00006 0.00023 0.00002 0.00025 2.07562 A47 2.09602 0.00002 0.00000 0.00025 0.00026 2.09628 A48 2.07203 -0.00002 -0.00002 -0.00017 -0.00019 2.07184 A49 2.12256 -0.00002 0.00005 -0.00005 0.00000 2.12256 A50 2.08859 0.00004 -0.00003 0.00023 0.00020 2.08879 A51 2.12826 0.00004 0.00006 0.00034 0.00040 2.12866 A52 2.07739 0.00002 -0.00010 -0.00002 -0.00012 2.07727 A53 2.07753 -0.00006 0.00004 -0.00032 -0.00028 2.07725 A54 2.07329 -0.00001 -0.00003 -0.00001 -0.00003 2.07325 A55 2.08886 -0.00001 0.00007 -0.00006 0.00001 2.08886 A56 2.12104 0.00002 -0.00004 0.00006 0.00002 2.12106 A57 2.11088 -0.00006 -0.00023 -0.00034 -0.00057 2.11031 A58 2.09291 0.00003 0.00008 0.00065 0.00073 2.09364 A59 2.07925 0.00003 0.00016 -0.00030 -0.00014 2.07911 A60 2.20141 -0.00021 0.00146 0.00287 0.00431 2.20572 A61 2.03680 0.00000 0.00012 -0.00205 -0.00195 2.03485 A62 2.04492 0.00021 -0.00159 -0.00088 -0.00249 2.04243 A63 2.16550 0.00068 -0.00087 0.00131 0.00043 2.16593 A64 2.10963 -0.00064 0.00195 -0.00151 0.00044 2.11007 A65 2.00805 -0.00004 -0.00109 0.00023 -0.00086 2.00718 A66 1.87467 -0.00014 0.00005 -0.00190 -0.00184 1.87283 A67 1.90800 0.00045 -0.00182 0.00057 -0.00124 1.90676 A68 1.93206 0.00016 -0.00133 0.00392 0.00258 1.93465 A69 1.92905 -0.00044 0.00117 -0.00086 0.00029 1.92934 A70 1.86630 0.00020 0.00076 -0.00063 0.00012 1.86642 A71 1.95200 -0.00024 0.00122 -0.00116 0.00005 1.95205 A72 1.85967 -0.00132 0.00195 -0.00546 -0.00351 1.85616 A73 1.97546 -0.00016 0.00065 0.00050 0.00115 1.97661 A74 1.88956 0.00018 -0.00157 0.00256 0.00099 1.89055 A75 1.91149 -0.00001 0.00056 -0.00223 -0.00168 1.90981 A76 1.91271 -0.00012 -0.00043 -0.00077 -0.00120 1.91151 A77 1.89278 0.00018 0.00065 0.00034 0.00099 1.89377 A78 1.87959 -0.00008 0.00014 -0.00047 -0.00033 1.87926 A79 1.88370 -0.00002 -0.00099 0.00143 0.00044 1.88414 A80 1.95935 0.00004 0.00081 -0.00036 0.00044 1.95980 A81 1.89554 0.00009 -0.00039 0.00120 0.00081 1.89635 A82 1.92498 -0.00023 0.00057 -0.00156 -0.00098 1.92400 A83 1.90885 0.00015 -0.00039 0.00113 0.00074 1.90960 A84 1.89085 -0.00003 0.00035 -0.00175 -0.00140 1.88945 A85 1.85086 0.00032 0.00050 -0.00045 0.00005 1.85091 A86 1.95713 -0.00070 0.00073 -0.00268 -0.00196 1.95518 A87 1.91179 0.00015 -0.00012 -0.00056 -0.00068 1.91110 A88 1.94794 0.00018 0.00011 0.00136 0.00146 1.94941 A89 1.87731 0.00018 -0.00082 0.00082 0.00000 1.87730 A90 1.90130 0.00029 0.00042 0.00055 0.00097 1.90228 A91 1.86476 -0.00006 -0.00040 0.00066 0.00026 1.86502 A92 1.96450 0.00000 0.00042 -0.00062 -0.00034 1.96416 A93 2.18602 -0.00030 0.00003 0.00025 0.00014 2.18616 A94 2.13263 0.00030 -0.00005 0.00040 0.00021 2.13284 A95 1.86315 -0.00013 0.00042 -0.00122 -0.00080 1.86235 A96 1.93032 -0.00009 -0.00105 -0.00293 -0.00398 1.92634 A97 1.92411 0.00005 0.00089 0.00241 0.00330 1.92740 A98 1.94775 -0.00002 0.00039 0.00049 0.00087 1.94862 A99 1.89234 0.00003 -0.00051 -0.00078 -0.00129 1.89105 A100 1.88367 0.00002 0.00050 0.00007 0.00057 1.88424 A101 1.88392 0.00002 -0.00024 0.00075 0.00051 1.88443 A102 1.94000 0.00018 -0.00112 0.00021 -0.00091 1.93909 A103 1.92136 -0.00003 -0.00044 -0.00119 -0.00163 1.91973 A104 1.93271 -0.00001 0.00144 0.00053 0.00197 1.93467 A105 1.88493 -0.00006 -0.00027 -0.00021 -0.00048 1.88444 A106 1.88811 -0.00009 -0.00034 -0.00053 -0.00087 1.88724 A107 1.89536 0.00000 0.00073 0.00121 0.00194 1.89729 D1 0.02670 -0.00030 -0.04544 -0.10521 -0.15068 -0.12398 D2 3.11140 -0.00036 -0.04236 -0.08821 -0.13061 2.98079 D3 2.10217 -0.00026 -0.04778 -0.11235 -0.16006 1.94211 D4 -1.09633 -0.00032 -0.04470 -0.09535 -0.13999 -1.23631 D5 -2.02871 -0.00043 -0.04814 -0.11221 -0.16038 -2.18909 D6 1.05598 -0.00049 -0.04506 -0.09521 -0.14031 0.91568 D7 1.04482 -0.00002 -0.00561 0.00992 0.00432 1.04914 D8 3.13744 -0.00001 -0.00633 0.00862 0.00228 3.13971 D9 -1.05240 0.00003 -0.00579 0.01150 0.00571 -1.04669 D10 3.12076 -0.00002 -0.00774 0.00025 -0.00748 3.11328 D11 -1.06982 -0.00001 -0.00846 -0.00105 -0.00951 -1.07933 D12 1.02354 0.00003 -0.00792 0.00183 -0.00609 1.01745 D13 -1.09640 -0.00005 -0.00646 0.00276 -0.00370 -1.10011 D14 0.99621 -0.00004 -0.00718 0.00145 -0.00574 0.99047 D15 3.08956 0.00000 -0.00664 0.00433 -0.00231 3.08725 D16 1.03491 0.00015 0.00190 -0.00253 -0.00061 1.03430 D17 3.12269 0.00017 0.00056 -0.00343 -0.00286 3.11984 D18 -1.06437 0.00015 0.00210 -0.00235 -0.00023 -1.06460 D19 -1.02683 -0.00003 -0.00062 -0.00592 -0.00657 -1.03340 D20 1.06095 -0.00002 -0.00197 -0.00682 -0.00881 1.05214 D21 -3.12611 -0.00004 -0.00042 -0.00574 -0.00619 -3.13230 D22 -3.09855 -0.00010 -0.00158 -0.00754 -0.00911 -3.10766 D23 -1.01077 -0.00008 -0.00293 -0.00844 -0.01135 -1.02212 D24 1.08535 -0.00010 -0.00138 -0.00736 -0.00873 1.07663 D25 3.05972 -0.00029 0.00354 0.01111 0.01469 3.07441 D26 -0.00507 -0.00035 0.00370 0.01194 0.01568 0.01061 D27 -0.02063 -0.00021 0.00031 -0.00719 -0.00688 -0.02751 D28 -3.08542 -0.00028 0.00047 -0.00635 -0.00588 -3.09130 D29 -3.08150 0.00020 -0.00178 -0.00969 -0.01139 -3.09289 D30 0.00461 0.00019 0.00134 0.00696 0.00828 0.01289 D31 0.03795 0.00002 -0.00012 -0.00126 -0.00138 0.03657 D32 -3.07666 -0.00014 0.00248 -0.00443 -0.00195 -3.07861 D33 3.10475 0.00019 -0.00018 -0.00179 -0.00195 3.10279 D34 -0.00985 0.00003 0.00242 -0.00496 -0.00253 -0.01238 D35 -0.94584 0.00010 0.00206 0.03343 0.03549 -0.91035 D36 2.20767 0.00042 0.00518 0.04006 0.04525 2.25292 D37 2.27666 -0.00002 0.00221 0.03415 0.03636 2.31301 D38 -0.85302 0.00030 0.00533 0.04078 0.04611 -0.80691 D39 -0.03815 0.00020 -0.00169 0.00942 0.00773 -0.03042 D40 3.07916 0.00032 -0.00403 0.01221 0.00818 3.08735 D41 2.49410 0.00014 -0.00264 0.00173 -0.00090 2.49320 D42 -0.68441 0.00016 -0.00255 0.00123 -0.00132 -0.68573 D43 -0.62240 0.00000 -0.00022 -0.00120 -0.00143 -0.62382 D44 2.48228 0.00002 -0.00014 -0.00171 -0.00185 2.48043 D45 0.02106 -0.00025 0.00366 -0.01029 -0.00664 0.01442 D46 3.12938 0.00003 -0.00422 0.00180 -0.00242 3.12696 D47 -0.00423 0.00006 -0.00348 0.00210 -0.00137 -0.00560 D48 -3.11271 -0.00021 0.00437 -0.00990 -0.00552 -3.11824 D49 0.40952 -0.00007 0.00344 0.00032 0.00376 0.41328 D50 -3.13410 0.00002 0.00243 0.00022 0.00264 -3.13146 D51 -2.76222 0.00018 -0.00370 0.01126 0.00756 -2.75465 D52 -0.02265 0.00028 -0.00472 0.01117 0.00645 -0.01620 D53 3.00908 0.00026 -0.00061 0.00728 0.00668 3.01576 D54 0.73001 -0.00019 0.00086 0.00437 0.00523 0.73524 D55 -1.30513 0.00021 0.00001 0.00674 0.00676 -1.29837 D56 0.26503 0.00014 0.00039 0.00719 0.00758 0.27262 D57 -2.01403 -0.00031 0.00186 0.00427 0.00613 -2.00790 D58 2.23401 0.00010 0.00101 0.00665 0.00766 2.24167 D59 -1.12516 0.00003 -0.00032 -0.00401 -0.00433 -1.12949 D60 0.96146 0.00000 -0.00004 -0.00426 -0.00431 0.95715 D61 3.04890 0.00000 0.00003 -0.00411 -0.00408 3.04482 D62 1.62356 0.00000 -0.00151 -0.00392 -0.00542 1.61814 D63 -2.57300 -0.00003 -0.00123 -0.00417 -0.00540 -2.57840 D64 -0.48557 -0.00003 -0.00116 -0.00402 -0.00517 -0.49074 D65 3.13562 -0.00010 -0.00220 0.00475 0.00255 3.13817 D66 -1.07615 -0.00009 -0.00234 0.00579 0.00345 -1.07270 D67 1.04947 -0.00019 -0.00133 0.00440 0.00307 1.05253 D68 -1.22064 0.00022 -0.00284 0.00509 0.00225 -1.21839 D69 0.85077 0.00023 -0.00298 0.00614 0.00315 0.85393 D70 2.97639 0.00013 -0.00198 0.00474 0.00277 2.97916 D71 1.08291 0.00007 -0.00326 0.00629 0.00303 1.08594 D72 -3.12886 0.00009 -0.00340 0.00733 0.00394 -3.12492 D73 -1.00324 -0.00001 -0.00239 0.00594 0.00355 -0.99969 D74 3.12739 -0.00002 0.00077 -0.00088 -0.00011 3.12729 D75 -0.01901 0.00000 0.00193 -0.00120 0.00073 -0.01829 D76 0.02089 -0.00002 0.00069 -0.00034 0.00035 0.02125 D77 -3.12551 -0.00001 0.00185 -0.00067 0.00119 -3.12433 D78 -3.11204 -0.00003 -0.00014 0.00032 0.00018 -3.11186 D79 0.01135 0.00003 0.00042 0.00100 0.00141 0.01277 D80 -0.00759 0.00000 -0.00008 -0.00017 -0.00025 -0.00784 D81 3.11580 0.00006 0.00048 0.00050 0.00099 3.11679 D82 -0.01762 0.00002 -0.00070 0.00066 -0.00005 -0.01766 D83 3.12369 0.00001 -0.00028 -0.00070 -0.00098 3.12271 D84 3.12885 0.00001 -0.00188 0.00099 -0.00089 3.12796 D85 -0.01303 -0.00001 -0.00145 -0.00037 -0.00182 -0.01485 D86 0.00088 0.00000 0.00010 -0.00047 -0.00036 0.00052 D87 -3.13711 -0.00001 0.00030 -0.00039 -0.00009 -3.13720 D88 -3.14043 0.00002 -0.00031 0.00086 0.00055 -3.13988 D89 0.00476 0.00001 -0.00012 0.00094 0.00083 0.00559 D90 0.01206 -0.00002 0.00050 -0.00003 0.00047 0.01253 D91 -3.12849 0.00000 0.00058 0.00131 0.00189 -3.12660 D92 -3.13313 -0.00001 0.00030 -0.00011 0.00019 -3.13294 D93 0.00950 0.00000 0.00038 0.00124 0.00162 0.01112 D94 -0.00850 0.00002 -0.00051 0.00035 -0.00015 -0.00866 D95 -3.13203 -0.00004 -0.00106 -0.00032 -0.00139 -3.13342 D96 3.13203 0.00000 -0.00059 -0.00102 -0.00160 3.13043 D97 0.00850 -0.00006 -0.00114 -0.00169 -0.00284 0.00566 D98 3.12240 0.00008 0.00128 0.00005 0.00133 3.12372 D99 -0.02361 0.00013 -0.00143 0.00921 0.00777 -0.01584 D100 -0.03116 -0.00024 -0.00185 -0.00662 -0.00847 -0.03963 D101 3.10602 -0.00019 -0.00456 0.00254 -0.00202 3.10400 D102 -2.16146 0.00029 0.00681 0.02991 0.03672 -2.12475 D103 -0.06783 -0.00007 0.00721 0.02809 0.03530 -0.03253 D104 2.09003 0.00004 0.00659 0.02966 0.03625 2.12628 D105 0.98431 0.00024 0.00937 0.02124 0.03061 1.01492 D106 3.07795 -0.00012 0.00977 0.01942 0.02919 3.10714 D107 -1.04738 -0.00001 0.00915 0.02099 0.03014 -1.01724 D108 2.87788 0.00058 0.01481 0.00489 0.01970 2.89758 D109 -1.34541 0.00042 0.01448 0.00240 0.01687 -1.32854 D110 0.73184 0.00022 0.01696 0.00028 0.01725 0.74909 D111 2.93892 0.00013 0.01229 0.00022 0.01251 2.95143 D112 -1.22022 0.00000 0.01106 0.00138 0.01244 -1.20778 D113 0.82468 0.00000 0.01064 0.00104 0.01168 0.83636 D114 0.90205 0.00009 0.01250 0.00077 0.01327 0.91532 D115 3.02610 -0.00004 0.01126 0.00193 0.01319 3.03929 D116 -1.21218 -0.00003 0.01084 0.00159 0.01243 -1.19975 D117 -1.21195 0.00065 0.00987 0.00294 0.01280 -1.19915 D118 0.91210 0.00052 0.00863 0.00410 0.01272 0.92482 D119 2.95700 0.00053 0.00821 0.00375 0.01196 2.96897 D120 1.02839 0.00026 -0.00042 0.00381 0.00339 1.03178 D121 -3.12972 -0.00002 0.00013 0.00261 0.00274 -3.12698 D122 -1.03933 0.00004 0.00081 0.00100 0.00181 -1.03752 D123 -1.08261 0.00022 0.00145 0.00075 0.00221 -1.08040 D124 1.04247 -0.00006 0.00201 -0.00045 0.00156 1.04403 D125 3.13285 0.00000 0.00269 -0.00206 0.00063 3.13349 D126 -3.13003 0.00027 0.00115 0.00155 0.00271 -3.12732 D127 -1.00495 0.00000 0.00171 0.00035 0.00206 -1.00289 D128 1.08543 0.00005 0.00239 -0.00126 0.00113 1.08657 D129 -3.08857 -0.00011 0.00433 -0.00457 -0.00024 -3.08881 D130 1.04842 -0.00001 0.00362 -0.00408 -0.00046 1.04795 D131 -1.02938 0.00007 0.00308 -0.00170 0.00139 -1.02799 D132 -3.14109 0.00018 0.00666 -0.00548 0.00118 -3.13991 D133 -1.05821 0.00006 0.00601 -0.00653 -0.00052 -1.05873 D134 1.00329 0.00019 0.00550 -0.00524 0.00026 1.00355 D135 -1.03975 0.00003 0.00633 -0.00498 0.00135 -1.03840 D136 1.04313 -0.00010 0.00568 -0.00603 -0.00035 1.04278 D137 3.10463 0.00003 0.00517 -0.00474 0.00043 3.10507 D138 1.04898 0.00005 0.00641 -0.00559 0.00082 1.04980 D139 3.13186 -0.00007 0.00577 -0.00665 -0.00088 3.13098 D140 -1.08983 0.00006 0.00526 -0.00535 -0.00010 -1.08992 D141 -2.83443 -0.00003 0.00934 -0.00409 0.00526 -2.82917 D142 0.31705 0.00003 -0.00520 -0.00790 -0.01310 0.30394 D143 1.34577 0.00009 0.00958 -0.00230 0.00729 1.35306 D144 -1.78593 0.00015 -0.00496 -0.00611 -0.01107 -1.79701 D145 -0.66939 -0.00008 0.01028 -0.00380 0.00649 -0.66290 D146 2.48209 -0.00002 -0.00427 -0.00761 -0.01187 2.47022 D147 -3.10898 0.00002 -0.00681 -0.00175 -0.00854 -3.11752 D148 0.02307 -0.00004 0.00726 0.00193 0.00918 0.03225 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.582999 0.001800 NO RMS Displacement 0.103857 0.001200 NO Predicted change in Energy=-2.254440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.639386 -3.331271 0.665560 2 6 0 1.307066 -2.006585 0.323714 3 6 0 0.658790 -0.749822 0.375875 4 6 0 1.483001 0.373747 0.100425 5 7 0 2.774409 0.235955 -0.228158 6 6 0 3.275741 -0.999286 -0.254388 7 7 0 2.605826 -2.121472 0.002281 8 7 0 4.622483 -1.136424 -0.616539 9 16 0 5.709607 0.198361 -0.411769 10 8 0 7.033872 -0.350938 -0.717655 11 8 0 5.471151 0.865861 0.868450 12 6 0 5.246340 1.307916 -1.750464 13 1 0 5.904456 2.176125 -1.665371 14 1 0 5.412780 0.792309 -2.697554 15 1 0 4.202666 1.587812 -1.613911 16 6 0 5.205723 -2.485484 -0.668751 17 1 0 5.227321 -2.950531 0.322101 18 1 0 4.594586 -3.101989 -1.329714 19 1 0 6.217958 -2.405134 -1.059729 20 6 0 1.028241 1.789893 0.175497 21 6 0 1.934863 2.750253 0.663669 22 6 0 1.580730 4.093046 0.744230 23 6 0 0.315480 4.477561 0.312039 24 6 0 -0.598353 3.562099 -0.194127 25 6 0 -0.237505 2.217097 -0.255116 26 1 0 -0.943174 1.499520 -0.656024 27 1 0 -1.570120 3.904732 -0.533722 28 9 0 -0.032491 5.778346 0.382531 29 1 0 2.264865 4.839278 1.134820 30 1 0 2.920723 2.427074 0.982673 31 6 0 -0.751837 -0.571563 0.784304 32 6 0 -1.811282 -1.221894 0.286108 33 6 0 -3.228370 -1.014852 0.757278 34 1 0 -3.606835 -1.997546 1.106960 35 8 0 -3.235660 -0.076337 1.813516 36 1 0 -4.164999 0.195460 1.932996 37 6 0 -4.138908 -0.571545 -0.413383 38 6 0 -5.627627 -0.600629 -0.064727 39 8 0 -5.836893 0.272974 1.046674 40 1 0 -6.782597 0.196016 1.276116 41 6 0 -6.511737 -0.176604 -1.247990 42 6 0 -7.982327 -0.205259 -0.896008 43 8 0 -8.773424 -0.217646 -1.985149 44 1 0 -9.695405 -0.213330 -1.662553 45 8 0 -8.434655 -0.224933 0.235562 46 1 0 -6.261427 0.851659 -1.542751 47 1 0 -6.343024 -0.808960 -2.126580 48 1 0 -5.902956 -1.629651 0.220973 49 1 0 -3.851031 0.445897 -0.708263 50 1 0 -3.970267 -1.228797 -1.276067 51 1 0 -1.693174 -1.957317 -0.508981 52 1 0 -0.946104 0.175347 1.551600 53 1 0 -0.352669 -3.120540 1.068054 54 6 0 0.478178 -4.185370 -0.607082 55 1 0 1.456456 -4.391626 -1.054264 56 1 0 -0.000465 -5.141989 -0.367820 57 1 0 -0.137555 -3.677767 -1.359795 58 6 0 1.440096 -4.086483 1.742515 59 1 0 1.525268 -3.492702 2.659792 60 1 0 0.935829 -5.026838 1.993931 61 1 0 2.449331 -4.313425 1.389275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1765531 0.0516356 0.0424932 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3606.1532241742 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005630 -0.000896 0.002999 Ang= 0.74 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77228101 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000030094 -0.000062012 0.000083701 2 6 -0.000595824 -0.000257178 -0.000212687 3 6 0.000749003 -0.000021881 -0.000495674 4 6 -0.000077499 0.000402060 0.000438013 5 7 0.000361750 0.000259863 0.000194207 6 6 -0.000445743 -0.000224914 -0.000120880 7 7 -0.000410566 0.000194084 0.000386259 8 7 0.000099903 0.000120521 0.000136063 9 16 -0.000776227 0.000062841 -0.000665186 10 8 0.000734036 0.000031858 0.000364830 11 8 -0.000086300 -0.000393605 -0.000082345 12 6 0.000082114 -0.000009846 0.000471599 13 1 -0.000198572 0.000014514 0.000024570 14 1 0.000114000 0.000107444 -0.000114994 15 1 -0.000116253 -0.000056938 -0.000100439 16 6 -0.000002751 0.000144502 0.000156985 17 1 -0.000028301 -0.000005069 -0.000021269 18 1 0.000063909 -0.000106903 -0.000010958 19 1 0.000008730 -0.000025452 -0.000016721 20 6 -0.000316837 0.000237509 -0.000255360 21 6 -0.000051421 -0.000060322 0.000063384 22 6 -0.000026201 0.000087936 0.000086081 23 6 -0.000048076 0.000032949 0.000033044 24 6 0.000054641 -0.000141499 -0.000107381 25 6 0.000119566 -0.000268269 0.000098988 26 1 0.000021392 0.000042185 0.000011055 27 1 0.000038820 0.000052185 0.000000448 28 9 0.000098992 -0.000037263 0.000170945 29 1 -0.000014639 -0.000021177 -0.000000251 30 1 0.000145876 0.000005427 -0.000032596 31 6 0.000090656 0.000376704 0.000298382 32 6 0.000013011 0.000231337 -0.000634477 33 6 -0.000013266 -0.000432802 0.000731526 34 1 0.000270279 0.000344919 0.000200391 35 8 0.000083443 0.000005155 -0.000486662 36 1 0.000168120 -0.000057125 -0.000253024 37 6 0.000046063 0.000379405 0.000394093 38 6 -0.000162046 0.000334662 -0.000554669 39 8 0.000071898 -0.000323793 0.000069462 40 1 0.000115696 0.000061051 -0.000062869 41 6 0.000161047 -0.000037222 0.001219522 42 6 -0.000803767 -0.000079956 -0.002570135 43 8 0.000190652 -0.000028530 0.000741236 44 1 0.000058313 -0.000038389 -0.000039857 45 8 0.000289218 0.000115349 0.001026387 46 1 -0.000191150 0.000054754 0.000016276 47 1 0.000148242 0.000029256 -0.000111089 48 1 -0.000035029 0.000091753 0.000051847 49 1 -0.000091021 -0.000119999 -0.000086577 50 1 0.000085647 -0.000259681 -0.000089996 51 1 -0.000316665 -0.000147766 0.000092169 52 1 -0.000304609 -0.000413896 0.000176240 53 1 0.000663255 -0.000046543 -0.000086130 54 6 0.000156572 0.000150079 -0.000281176 55 1 0.000097793 -0.000166054 0.000008904 56 1 0.000004824 0.000096358 -0.000029041 57 1 -0.000299408 0.000101046 -0.000105023 58 6 0.000438411 -0.000356261 0.000025802 59 1 -0.000183146 -0.000094759 -0.000132386 60 1 -0.000051403 -0.000010289 0.000034545 61 1 -0.000229248 0.000137686 -0.000047098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570135 RMS 0.000334627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001088029 RMS 0.000206858 Search for a local minimum. Step number 23 out of a maximum of 327 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 20 21 22 23 DE= -2.47D-04 DEPred=-2.25D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.1664D+00 1.1624D+00 Trust test= 1.09D+00 RLast= 3.87D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00174 0.00213 0.00240 0.00252 0.00336 Eigenvalues --- 0.00493 0.00505 0.00543 0.00721 0.00947 Eigenvalues --- 0.01019 0.01196 0.01398 0.01539 0.01616 Eigenvalues --- 0.01711 0.01786 0.02086 0.02431 0.02557 Eigenvalues --- 0.02682 0.02717 0.02734 0.02769 0.02776 Eigenvalues --- 0.02798 0.02814 0.02833 0.02868 0.02882 Eigenvalues --- 0.02885 0.02892 0.02902 0.02951 0.03222 Eigenvalues --- 0.03521 0.03866 0.03948 0.04061 0.04392 Eigenvalues --- 0.04409 0.04773 0.04868 0.04955 0.05201 Eigenvalues --- 0.05343 0.05400 0.05450 0.05520 0.05542 Eigenvalues --- 0.05684 0.05771 0.06058 0.06178 0.06510 Eigenvalues --- 0.07596 0.07630 0.07899 0.07933 0.08332 Eigenvalues --- 0.09043 0.09383 0.09747 0.12003 0.12668 Eigenvalues --- 0.13143 0.15468 0.15649 0.15773 0.15922 Eigenvalues --- 0.15971 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16012 0.16039 0.16063 0.16082 0.16117 Eigenvalues --- 0.16132 0.16274 0.16657 0.17881 0.18309 Eigenvalues --- 0.18379 0.19439 0.19965 0.20655 0.21981 Eigenvalues --- 0.22031 0.22522 0.22985 0.23523 0.23646 Eigenvalues --- 0.23835 0.24475 0.24600 0.24851 0.24977 Eigenvalues --- 0.24978 0.24998 0.25045 0.25119 0.25883 Eigenvalues --- 0.26770 0.26919 0.27424 0.27777 0.27981 Eigenvalues --- 0.28554 0.28692 0.28904 0.29811 0.30625 Eigenvalues --- 0.30763 0.31085 0.31692 0.31846 0.32004 Eigenvalues --- 0.32030 0.32039 0.32059 0.32068 0.32079 Eigenvalues --- 0.32101 0.32112 0.32127 0.32159 0.32177 Eigenvalues --- 0.32188 0.32281 0.32323 0.32369 0.32387 Eigenvalues --- 0.32853 0.33191 0.33200 0.33420 0.33591 Eigenvalues --- 0.33700 0.34193 0.34422 0.38492 0.43155 Eigenvalues --- 0.44274 0.44873 0.46389 0.46840 0.49569 Eigenvalues --- 0.50179 0.50505 0.51141 0.52129 0.53066 Eigenvalues --- 0.53299 0.54785 0.55080 0.56311 0.56383 Eigenvalues --- 0.56705 0.56899 0.57267 0.59548 0.59877 Eigenvalues --- 0.61164 0.68356 0.70496 0.73282 0.75905 Eigenvalues --- 0.79002 1.01619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.07139214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00836 0.09026 -0.21084 0.10040 0.01182 Iteration 1 RMS(Cart)= 0.03500045 RMS(Int)= 0.00068610 Iteration 2 RMS(Cart)= 0.00094234 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87676 0.00066 0.00020 0.00183 0.00203 2.87880 R2 2.06195 0.00067 0.00020 0.00181 0.00201 2.06396 R3 2.91232 0.00007 -0.00002 0.00089 0.00087 2.91318 R4 2.91000 -0.00022 -0.00001 -0.00125 -0.00126 2.90874 R5 2.67410 0.00035 -0.00005 0.00053 0.00048 2.67458 R6 2.53765 0.00064 -0.00003 0.00082 0.00079 2.53845 R7 2.68421 0.00051 -0.00008 0.00108 0.00100 2.68521 R8 2.79556 -0.00015 -0.00006 -0.00167 -0.00173 2.79382 R9 2.53159 0.00007 0.00003 -0.00063 -0.00060 2.53099 R10 2.81430 0.00007 0.00002 -0.00062 -0.00060 2.81371 R11 2.51968 0.00040 -0.00001 0.00007 0.00006 2.51974 R12 2.51693 0.00026 -0.00001 0.00028 0.00027 2.51720 R13 2.64809 0.00011 0.00001 0.00040 0.00042 2.64851 R14 3.27606 -0.00011 0.00015 -0.00055 -0.00040 3.27566 R15 2.77916 -0.00011 -0.00008 0.00018 0.00010 2.77926 R16 2.77022 -0.00075 0.00001 -0.00064 -0.00064 2.76959 R17 2.76532 -0.00037 -0.00002 -0.00016 -0.00018 2.76514 R18 3.40037 0.00011 0.00011 0.00002 0.00013 3.40050 R19 2.06503 0.00008 0.00006 -0.00002 0.00004 2.06508 R20 2.06191 -0.00011 -0.00003 -0.00011 -0.00014 2.06177 R21 2.05819 -0.00010 -0.00001 0.00015 0.00014 2.05834 R22 2.06882 0.00000 0.00004 0.00001 0.00005 2.06887 R23 2.06183 0.00010 0.00005 0.00012 0.00017 2.06199 R24 2.05619 -0.00002 0.00004 0.00003 0.00007 2.05626 R25 2.66080 0.00008 0.00003 -0.00020 -0.00017 2.66064 R26 2.65239 0.00034 -0.00001 0.00053 0.00053 2.65291 R27 2.62869 0.00014 -0.00006 0.00024 0.00018 2.62886 R28 2.05114 -0.00010 -0.00004 -0.00006 -0.00010 2.05103 R29 2.62903 0.00010 -0.00003 0.00003 -0.00001 2.62902 R30 2.05056 -0.00001 0.00001 -0.00003 -0.00002 2.05055 R31 2.62486 0.00015 -0.00007 0.00041 0.00034 2.62520 R32 2.54805 0.00020 0.00002 0.00015 0.00017 2.54822 R33 2.63409 0.00007 -0.00004 -0.00023 -0.00027 2.63383 R34 2.05020 -0.00001 0.00001 -0.00002 -0.00001 2.05020 R35 2.04720 -0.00003 0.00002 0.00015 0.00017 2.04738 R36 2.53079 0.00016 0.00003 0.00036 0.00039 2.53118 R37 2.05655 -0.00033 -0.00014 -0.00042 -0.00056 2.05599 R38 2.84904 0.00036 0.00033 0.00142 0.00175 2.85079 R39 2.05882 0.00022 0.00003 -0.00008 -0.00005 2.05876 R40 2.09683 -0.00009 -0.00009 0.00014 0.00006 2.09689 R41 2.67014 -0.00033 -0.00026 0.00041 0.00015 2.67029 R42 2.92514 -0.00020 -0.00007 -0.00184 -0.00191 2.92323 R43 1.84364 0.00017 -0.00002 0.00014 0.00011 1.84375 R44 2.88992 -0.00012 0.00014 -0.00072 -0.00058 2.88933 R45 2.07441 -0.00006 0.00001 0.00003 0.00005 2.07446 R46 2.07409 0.00016 0.00004 0.00021 0.00026 2.07435 R47 2.70051 -0.00005 0.00009 -0.00021 -0.00012 2.70039 R48 2.90401 0.00000 -0.00021 0.00059 0.00038 2.90439 R49 2.08412 -0.00004 0.00001 0.00000 0.00001 2.08412 R50 1.84471 0.00012 -0.00002 0.00015 0.00014 1.84484 R51 2.85802 0.00000 -0.00007 0.00041 0.00035 2.85837 R52 2.07600 0.00002 0.00006 -0.00003 0.00002 2.07603 R53 2.07031 -0.00006 -0.00001 -0.00012 -0.00013 2.07018 R54 2.54392 0.00006 -0.00001 0.00016 0.00014 2.54406 R55 2.30317 0.00007 -0.00003 0.00000 -0.00002 2.30315 R56 1.84588 0.00007 -0.00002 0.00010 0.00008 1.84597 R57 2.06969 -0.00010 -0.00004 -0.00004 -0.00008 2.06962 R58 2.07136 0.00003 0.00004 0.00008 0.00012 2.07147 R59 2.07299 -0.00023 -0.00002 -0.00070 -0.00072 2.07227 R60 2.07115 -0.00021 -0.00005 -0.00063 -0.00068 2.07047 R61 2.07161 -0.00005 0.00001 -0.00003 -0.00002 2.07159 R62 2.06563 0.00024 0.00007 0.00023 0.00030 2.06593 A1 1.88972 -0.00019 -0.00030 -0.00074 -0.00104 1.88868 A2 1.92058 0.00053 0.00043 0.00083 0.00127 1.92186 A3 1.93451 0.00009 0.00014 0.00411 0.00425 1.93876 A4 1.89288 0.00003 -0.00014 -0.00107 -0.00121 1.89167 A5 1.88546 0.00016 0.00010 0.00000 0.00009 1.88555 A6 1.93919 -0.00062 -0.00026 -0.00321 -0.00347 1.93572 A7 2.16956 -0.00095 -0.00028 -0.00207 -0.00235 2.16720 A8 1.98613 0.00109 0.00032 0.00295 0.00327 1.98939 A9 2.12690 -0.00014 -0.00001 -0.00086 -0.00088 2.12602 A10 2.01478 0.00004 0.00004 -0.00021 -0.00017 2.01461 A11 2.15800 -0.00010 0.00008 0.00353 0.00362 2.16162 A12 2.10776 0.00007 -0.00011 -0.00343 -0.00354 2.10422 A13 2.12417 -0.00001 -0.00008 0.00094 0.00086 2.12503 A14 2.17149 0.00004 0.00003 -0.00135 -0.00132 2.17016 A15 1.98726 -0.00003 0.00006 0.00047 0.00054 1.98780 A16 2.05168 0.00014 0.00012 -0.00057 -0.00046 2.05122 A17 2.19893 -0.00010 -0.00014 0.00016 0.00003 2.19896 A18 2.04552 0.00023 0.00022 -0.00047 -0.00024 2.04528 A19 2.03839 -0.00013 -0.00006 0.00022 0.00018 2.03856 A20 2.04935 0.00008 0.00007 0.00064 0.00071 2.05006 A21 2.09069 0.00025 0.00019 0.00051 0.00070 2.09139 A22 2.07155 -0.00021 -0.00014 0.00043 0.00031 2.07185 A23 2.05080 -0.00005 -0.00030 0.00045 0.00016 2.05096 A24 1.82692 0.00019 0.00015 0.00147 0.00162 1.82854 A25 1.93089 -0.00023 -0.00008 -0.00052 -0.00060 1.93029 A26 1.79820 0.00046 -0.00008 -0.00011 -0.00019 1.79801 A27 2.09518 0.00005 0.00030 -0.00035 -0.00005 2.09512 A28 1.88430 -0.00028 -0.00022 0.00038 0.00016 1.88446 A29 1.90460 -0.00010 -0.00013 -0.00076 -0.00089 1.90371 A30 1.85139 -0.00001 0.00025 0.00065 0.00090 1.85229 A31 1.89137 -0.00021 -0.00026 -0.00038 -0.00064 1.89072 A32 1.88798 0.00005 -0.00012 -0.00005 -0.00017 1.88781 A33 1.92961 0.00006 0.00005 -0.00007 -0.00002 1.92959 A34 1.94245 0.00011 0.00000 0.00137 0.00137 1.94382 A35 1.95675 -0.00001 0.00008 -0.00146 -0.00137 1.95537 A36 1.94481 0.00008 0.00011 0.00029 0.00040 1.94521 A37 1.89409 -0.00014 -0.00024 -0.00035 -0.00059 1.89351 A38 1.89015 0.00003 -0.00009 0.00055 0.00047 1.89062 A39 1.89580 0.00002 0.00002 -0.00007 -0.00005 1.89575 A40 1.91583 -0.00001 0.00010 -0.00030 -0.00020 1.91563 A41 1.92317 0.00002 0.00010 -0.00013 -0.00003 1.92314 A42 2.05944 0.00020 0.00016 0.00122 0.00138 2.06082 A43 2.15236 -0.00003 -0.00004 -0.00131 -0.00135 2.15101 A44 2.07080 -0.00017 -0.00012 0.00001 -0.00011 2.07069 A45 2.11129 0.00011 0.00005 0.00008 0.00013 2.11142 A46 2.07562 -0.00006 -0.00008 -0.00006 -0.00014 2.07548 A47 2.09628 -0.00004 0.00002 -0.00002 0.00000 2.09628 A48 2.07184 0.00002 0.00002 -0.00007 -0.00005 2.07178 A49 2.12256 -0.00001 0.00000 -0.00004 -0.00004 2.12252 A50 2.08879 -0.00001 -0.00002 0.00011 0.00009 2.08888 A51 2.12866 -0.00005 -0.00002 0.00002 0.00000 2.12866 A52 2.07727 0.00004 0.00002 0.00012 0.00014 2.07740 A53 2.07725 0.00001 0.00000 -0.00014 -0.00014 2.07712 A54 2.07325 0.00002 -0.00001 0.00002 0.00001 2.07327 A55 2.08886 -0.00003 0.00001 -0.00021 -0.00020 2.08866 A56 2.12106 0.00001 0.00000 0.00019 0.00019 2.12125 A57 2.11031 0.00007 0.00008 -0.00005 0.00003 2.11034 A58 2.09364 -0.00003 -0.00003 0.00012 0.00009 2.09373 A59 2.07911 -0.00004 -0.00005 -0.00005 -0.00010 2.07901 A60 2.20572 -0.00048 0.00020 0.00342 0.00362 2.20934 A61 2.03485 0.00010 -0.00032 -0.00237 -0.00269 2.03215 A62 2.04243 0.00038 0.00012 -0.00118 -0.00106 2.04136 A63 2.16593 0.00048 0.00010 0.00066 0.00075 2.16668 A64 2.11007 -0.00049 -0.00020 -0.00039 -0.00059 2.10948 A65 2.00718 0.00001 0.00010 -0.00026 -0.00016 2.00702 A66 1.87283 -0.00002 0.00016 -0.00228 -0.00212 1.87071 A67 1.90676 0.00051 0.00072 0.00327 0.00398 1.91074 A68 1.93465 -0.00029 0.00025 0.00063 0.00086 1.93551 A69 1.92934 -0.00046 -0.00049 -0.00532 -0.00580 1.92354 A70 1.86642 0.00016 -0.00020 -0.00002 -0.00021 1.86621 A71 1.95205 0.00007 -0.00046 0.00332 0.00286 1.95490 A72 1.85616 -0.00029 -0.00071 0.00204 0.00134 1.85749 A73 1.97661 -0.00005 -0.00016 0.00018 0.00003 1.97663 A74 1.89055 0.00011 0.00038 0.00315 0.00353 1.89409 A75 1.90981 0.00010 -0.00020 -0.00073 -0.00093 1.90888 A76 1.91151 0.00006 0.00022 -0.00119 -0.00097 1.91054 A77 1.89377 -0.00016 -0.00017 -0.00066 -0.00083 1.89293 A78 1.87926 -0.00005 -0.00006 -0.00083 -0.00089 1.87837 A79 1.88414 0.00031 0.00049 -0.00185 -0.00135 1.88278 A80 1.95980 -0.00036 -0.00024 -0.00099 -0.00123 1.95857 A81 1.89635 0.00004 0.00015 0.00098 0.00113 1.89748 A82 1.92400 -0.00013 -0.00030 -0.00003 -0.00034 1.92366 A83 1.90960 -0.00006 0.00005 0.00053 0.00059 1.91018 A84 1.88945 0.00019 -0.00015 0.00141 0.00126 1.89071 A85 1.85091 0.00009 -0.00023 0.00067 0.00044 1.85136 A86 1.95518 -0.00013 -0.00036 0.00080 0.00044 1.95561 A87 1.91110 -0.00002 0.00011 0.00019 0.00030 1.91141 A88 1.94941 0.00003 -0.00001 -0.00059 -0.00060 1.94881 A89 1.87730 0.00018 0.00043 -0.00001 0.00042 1.87772 A90 1.90228 -0.00004 -0.00019 -0.00065 -0.00084 1.90143 A91 1.86502 0.00001 0.00005 0.00026 0.00031 1.86533 A92 1.96416 0.00008 -0.00017 0.00002 -0.00007 1.96408 A93 2.18616 -0.00016 -0.00009 0.00025 0.00024 2.18640 A94 2.13284 0.00008 0.00002 -0.00025 -0.00015 2.13269 A95 1.86235 0.00006 -0.00014 0.00027 0.00013 1.86248 A96 1.92634 0.00014 0.00000 0.00036 0.00036 1.92670 A97 1.92740 -0.00017 -0.00003 -0.00058 -0.00061 1.92679 A98 1.94862 0.00025 -0.00002 0.00170 0.00167 1.95029 A99 1.89105 -0.00001 0.00004 -0.00053 -0.00049 1.89056 A100 1.88424 -0.00024 -0.00005 -0.00184 -0.00189 1.88235 A101 1.88443 0.00001 0.00006 0.00082 0.00088 1.88530 A102 1.93909 0.00014 0.00026 0.00076 0.00103 1.94012 A103 1.91973 -0.00004 -0.00001 -0.00056 -0.00057 1.91916 A104 1.93467 0.00016 -0.00028 0.00120 0.00092 1.93559 A105 1.88444 -0.00004 0.00006 -0.00006 0.00000 1.88445 A106 1.88724 -0.00015 0.00005 -0.00083 -0.00078 1.88646 A107 1.89729 -0.00008 -0.00008 -0.00058 -0.00066 1.89664 D1 -0.12398 0.00002 0.00276 0.00513 0.00789 -0.11609 D2 2.98079 -0.00002 0.00346 0.00549 0.00895 2.98973 D3 1.94211 0.00025 0.00268 0.00387 0.00655 1.94865 D4 -1.23631 0.00021 0.00337 0.00423 0.00760 -1.22871 D5 -2.18909 -0.00011 0.00274 0.00320 0.00594 -2.18315 D6 0.91568 -0.00015 0.00343 0.00355 0.00699 0.92267 D7 1.04914 -0.00001 0.00089 0.00715 0.00803 1.05717 D8 3.13971 -0.00004 0.00092 0.00634 0.00726 -3.13621 D9 -1.04669 0.00003 0.00096 0.00811 0.00907 -1.03762 D10 3.11328 0.00007 0.00070 0.00609 0.00679 3.12007 D11 -1.07933 0.00005 0.00074 0.00529 0.00602 -1.07331 D12 1.01745 0.00012 0.00077 0.00706 0.00783 1.02528 D13 -1.10011 -0.00008 0.00058 0.00354 0.00412 -1.09599 D14 0.99047 -0.00010 0.00062 0.00273 0.00335 0.99382 D15 3.08725 -0.00004 0.00066 0.00450 0.00516 3.09240 D16 1.03430 -0.00014 -0.00095 -0.00317 -0.00412 1.03018 D17 3.11984 -0.00012 -0.00071 -0.00312 -0.00383 3.11601 D18 -1.06460 -0.00015 -0.00099 -0.00344 -0.00443 -1.06903 D19 -1.03340 -0.00005 -0.00072 -0.00465 -0.00537 -1.03877 D20 1.05214 -0.00003 -0.00049 -0.00460 -0.00508 1.04706 D21 -3.13230 -0.00006 -0.00077 -0.00491 -0.00569 -3.13798 D22 -3.10766 0.00017 -0.00047 -0.00147 -0.00194 -3.10960 D23 -1.02212 0.00019 -0.00023 -0.00142 -0.00165 -1.02377 D24 1.07663 0.00016 -0.00052 -0.00173 -0.00225 1.07437 D25 3.07441 -0.00001 0.00095 0.00151 0.00245 3.07686 D26 0.01061 -0.00005 0.00056 0.00333 0.00388 0.01450 D27 -0.02751 0.00001 0.00019 0.00105 0.00124 -0.02627 D28 -3.09130 -0.00003 -0.00020 0.00287 0.00267 -3.08863 D29 -3.09289 0.00000 -0.00115 0.00128 0.00013 -3.09276 D30 0.01289 -0.00007 -0.00048 0.00160 0.00112 0.01401 D31 0.03657 0.00000 -0.00012 -0.00364 -0.00376 0.03281 D32 -3.07861 -0.00013 -0.00119 -0.00668 -0.00787 -3.08648 D33 3.10279 0.00003 0.00027 -0.00506 -0.00480 3.09800 D34 -0.01238 -0.00010 -0.00080 -0.00811 -0.00891 -0.02129 D35 -0.91035 0.00030 0.00345 0.02014 0.02360 -0.88675 D36 2.25292 0.00033 0.00240 0.02784 0.03023 2.28315 D37 2.31301 0.00026 0.00303 0.02189 0.02493 2.33794 D38 -0.80691 0.00029 0.00198 0.02959 0.03157 -0.77534 D39 -0.03042 0.00004 0.00035 0.00345 0.00380 -0.02662 D40 3.08735 0.00016 0.00131 0.00618 0.00749 3.09484 D41 2.49320 0.00006 0.00085 -0.00014 0.00070 2.49390 D42 -0.68573 0.00001 0.00085 -0.00259 -0.00175 -0.68748 D43 -0.62382 -0.00006 -0.00015 -0.00299 -0.00313 -0.62695 D44 2.48043 -0.00012 -0.00015 -0.00544 -0.00558 2.47485 D45 0.01442 -0.00011 -0.00070 -0.00056 -0.00126 0.01316 D46 3.12696 0.00001 0.00170 -0.00448 -0.00278 3.12418 D47 -0.00560 0.00012 0.00077 -0.00198 -0.00121 -0.00681 D48 -3.11824 0.00000 -0.00163 0.00193 0.00031 -3.11793 D49 0.41328 -0.00016 -0.00103 0.00277 0.00175 0.41502 D50 -3.13146 -0.00018 -0.00170 0.00668 0.00498 -3.12647 D51 -2.75465 -0.00005 0.00115 -0.00078 0.00037 -2.75429 D52 -0.01620 -0.00008 0.00047 0.00313 0.00361 -0.01260 D53 3.01576 -0.00017 -0.00027 -0.00256 -0.00283 3.01293 D54 0.73524 -0.00021 -0.00071 -0.00283 -0.00354 0.73170 D55 -1.29837 -0.00023 -0.00048 -0.00165 -0.00214 -1.30051 D56 0.27262 -0.00010 0.00035 -0.00642 -0.00607 0.26655 D57 -2.00790 -0.00014 -0.00009 -0.00669 -0.00677 -2.01468 D58 2.24167 -0.00017 0.00014 -0.00551 -0.00537 2.23630 D59 -1.12949 -0.00001 -0.00015 -0.00543 -0.00559 -1.13508 D60 0.95715 -0.00002 -0.00022 -0.00556 -0.00578 0.95137 D61 3.04482 -0.00006 -0.00028 -0.00560 -0.00588 3.03893 D62 1.61814 0.00003 -0.00070 -0.00160 -0.00230 1.61584 D63 -2.57840 0.00002 -0.00076 -0.00173 -0.00249 -2.58089 D64 -0.49074 -0.00002 -0.00082 -0.00177 -0.00260 -0.49333 D65 3.13817 -0.00002 -0.00065 0.00947 0.00882 -3.13620 D66 -1.07270 -0.00007 -0.00059 0.00955 0.00896 -1.06374 D67 1.05253 -0.00018 -0.00072 0.00754 0.00682 1.05936 D68 -1.21839 0.00028 -0.00059 0.01120 0.01061 -1.20778 D69 0.85393 0.00023 -0.00053 0.01128 0.01075 0.86467 D70 2.97916 0.00012 -0.00066 0.00927 0.00861 2.98777 D71 1.08594 0.00005 -0.00046 0.01046 0.01000 1.09594 D72 -3.12492 0.00001 -0.00040 0.01054 0.01013 -3.11479 D73 -0.99969 -0.00010 -0.00053 0.00853 0.00800 -0.99169 D74 3.12729 -0.00006 -0.00017 -0.00269 -0.00287 3.12442 D75 -0.01829 -0.00008 -0.00048 -0.00253 -0.00301 -0.02129 D76 0.02125 -0.00001 -0.00017 -0.00033 -0.00050 0.02075 D77 -3.12433 -0.00004 -0.00048 -0.00016 -0.00064 -3.12497 D78 -3.11186 0.00004 0.00003 0.00234 0.00236 -3.10950 D79 0.01277 0.00006 -0.00017 0.00377 0.00360 0.01637 D80 -0.00784 -0.00001 0.00003 -0.00010 -0.00007 -0.00791 D81 3.11679 0.00002 -0.00017 0.00133 0.00116 3.11795 D82 -0.01766 0.00001 0.00017 0.00027 0.00044 -0.01722 D83 3.12271 0.00001 0.00006 0.00017 0.00023 3.12294 D84 3.12796 0.00003 0.00048 0.00010 0.00058 3.12854 D85 -0.01485 0.00003 0.00037 0.00000 0.00037 -0.01449 D86 0.00052 0.00001 -0.00002 0.00022 0.00020 0.00072 D87 -3.13720 0.00000 -0.00011 0.00007 -0.00003 -3.13723 D88 -3.13988 0.00001 0.00009 0.00032 0.00041 -3.13947 D89 0.00559 0.00000 0.00000 0.00018 0.00018 0.00577 D90 0.01253 -0.00003 -0.00011 -0.00064 -0.00076 0.01177 D91 -3.12660 -0.00004 -0.00017 -0.00030 -0.00047 -3.12707 D92 -3.13294 -0.00002 -0.00003 -0.00050 -0.00053 -3.13347 D93 0.01112 -0.00003 -0.00009 -0.00015 -0.00024 0.01088 D94 -0.00866 0.00003 0.00011 0.00058 0.00069 -0.00797 D95 -3.13342 0.00000 0.00031 -0.00085 -0.00054 -3.13396 D96 3.13043 0.00004 0.00017 0.00023 0.00040 3.13082 D97 0.00566 0.00001 0.00037 -0.00120 -0.00083 0.00483 D98 3.12372 -0.00001 -0.00014 0.00159 0.00145 3.12517 D99 -0.01584 -0.00007 0.00032 -0.00173 -0.00141 -0.01724 D100 -0.03963 -0.00004 0.00092 -0.00615 -0.00524 -0.04486 D101 3.10400 -0.00010 0.00137 -0.00947 -0.00809 3.09590 D102 -2.12475 0.00009 -0.00179 0.01342 0.01163 -2.11311 D103 -0.03253 -0.00019 -0.00187 0.00755 0.00568 -0.02685 D104 2.12628 0.00006 -0.00178 0.01443 0.01265 2.13893 D105 1.01492 0.00014 -0.00222 0.01656 0.01434 1.02926 D106 3.10714 -0.00014 -0.00230 0.01069 0.00838 3.11552 D107 -1.01724 0.00011 -0.00221 0.01757 0.01536 -1.00189 D108 2.89758 0.00013 -0.00527 -0.01169 -0.01695 2.88062 D109 -1.32854 0.00014 -0.00494 -0.01564 -0.02057 -1.34911 D110 0.74909 0.00009 -0.00578 -0.01705 -0.02284 0.72624 D111 2.95143 -0.00026 -0.00454 0.01734 0.01280 2.96423 D112 -1.20778 -0.00015 -0.00409 0.01819 0.01409 -1.19369 D113 0.83636 -0.00010 -0.00407 0.01858 0.01451 0.85088 D114 0.91532 -0.00018 -0.00475 0.01974 0.01499 0.93031 D115 3.03929 -0.00007 -0.00430 0.02059 0.01629 3.05558 D116 -1.19975 -0.00002 -0.00427 0.02098 0.01670 -1.18305 D117 -1.19915 0.00024 -0.00376 0.02432 0.02057 -1.17858 D118 0.92482 0.00035 -0.00331 0.02517 0.02186 0.94669 D119 2.96897 0.00041 -0.00328 0.02556 0.02228 2.99125 D120 1.03178 0.00021 0.00086 0.02085 0.02171 1.05349 D121 -3.12698 0.00004 0.00067 0.01892 0.01959 -3.10739 D122 -1.03752 0.00008 0.00044 0.02071 0.02115 -1.01637 D123 -1.08040 0.00007 0.00033 0.01754 0.01787 -1.06253 D124 1.04403 -0.00011 0.00014 0.01561 0.01575 1.05977 D125 3.13349 -0.00006 -0.00010 0.01740 0.01730 -3.13240 D126 -3.12732 0.00019 0.00038 0.01957 0.01995 -3.10737 D127 -1.00289 0.00001 0.00019 0.01764 0.01783 -0.98506 D128 1.08657 0.00006 -0.00004 0.01943 0.01939 1.10596 D129 -3.08881 -0.00013 -0.00076 0.00340 0.00265 -3.08616 D130 1.04795 0.00019 -0.00059 0.00585 0.00525 1.05321 D131 -1.02799 0.00006 -0.00026 0.00381 0.00355 -1.02444 D132 -3.13991 -0.00007 -0.00083 0.01059 0.00976 -3.13015 D133 -1.05873 0.00005 -0.00044 0.01121 0.01077 -1.04797 D134 1.00355 0.00006 -0.00031 0.01129 0.01098 1.01453 D135 -1.03840 0.00000 -0.00057 0.00756 0.00699 -1.03140 D136 1.04278 0.00012 -0.00018 0.00818 0.00799 1.05078 D137 3.10507 0.00013 -0.00005 0.00826 0.00821 3.11328 D138 1.04980 -0.00003 -0.00077 0.00905 0.00828 1.05808 D139 3.13098 0.00009 -0.00039 0.00967 0.00928 3.14026 D140 -1.08992 0.00010 -0.00025 0.00975 0.00950 -1.08042 D141 -2.82917 -0.00040 -0.00704 0.00249 -0.00455 -2.83372 D142 0.30394 0.00054 0.00431 0.00454 0.00885 0.31279 D143 1.35306 -0.00041 -0.00724 0.00178 -0.00547 1.34759 D144 -1.79701 0.00054 0.00411 0.00382 0.00793 -1.78907 D145 -0.66290 -0.00049 -0.00743 0.00181 -0.00563 -0.66853 D146 2.47022 0.00046 0.00392 0.00386 0.00778 2.47799 D147 -3.11752 0.00044 0.00542 0.00019 0.00560 -3.11192 D148 0.03225 -0.00048 -0.00556 -0.00178 -0.00733 0.02492 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.231875 0.001800 NO RMS Displacement 0.035370 0.001200 NO Predicted change in Energy=-5.495169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.625521 -3.327170 0.657221 2 6 0 1.303087 -2.005034 0.320195 3 6 0 0.659220 -0.745733 0.372646 4 6 0 1.488558 0.375393 0.099924 5 7 0 2.780904 0.234419 -0.222269 6 6 0 3.277883 -1.002597 -0.249251 7 7 0 2.602842 -2.123063 0.002187 8 7 0 4.625318 -1.143647 -0.608155 9 16 0 5.717701 0.185444 -0.396240 10 8 0 7.041446 -0.367495 -0.696152 11 8 0 5.475087 0.852166 0.883492 12 6 0 5.265069 1.299557 -1.734882 13 1 0 5.932524 2.160835 -1.651827 14 1 0 5.424578 0.781132 -2.681539 15 1 0 4.224078 1.589438 -1.598071 16 6 0 5.202888 -2.494908 -0.667500 17 1 0 5.224740 -2.964777 0.321097 18 1 0 4.587327 -3.105564 -1.329930 19 1 0 6.214637 -2.417543 -1.060439 20 6 0 1.034800 1.791932 0.166959 21 6 0 1.937389 2.754322 0.658341 22 6 0 1.583657 4.097925 0.728067 23 6 0 0.322707 4.480920 0.282188 24 6 0 -0.587416 3.563124 -0.226917 25 6 0 -0.226897 2.217751 -0.277590 26 1 0 -0.929870 1.498370 -0.680246 27 1 0 -1.555885 3.904691 -0.576841 28 9 0 -0.025049 5.782390 0.342072 29 1 0 2.264797 4.845752 1.120817 30 1 0 2.919785 2.432109 0.988621 31 6 0 -0.749639 -0.557422 0.779339 32 6 0 -1.813471 -1.215994 0.301159 33 6 0 -3.229231 -0.992893 0.771952 34 1 0 -3.603325 -1.963790 1.157544 35 8 0 -3.236608 -0.023733 1.800251 36 1 0 -4.163676 0.262508 1.902963 37 6 0 -4.146504 -0.593297 -0.407812 38 6 0 -5.631727 -0.593832 -0.044688 39 8 0 -5.825867 0.351133 1.009521 40 1 0 -6.768949 0.292413 1.254898 41 6 0 -6.523708 -0.240708 -1.245461 42 6 0 -7.990963 -0.226795 -0.878208 43 8 0 -8.793468 -0.298102 -1.956780 44 1 0 -9.711918 -0.255417 -1.626857 45 8 0 -8.431993 -0.154572 0.255674 46 1 0 -6.264116 0.761374 -1.613343 47 1 0 -6.372407 -0.934722 -2.079461 48 1 0 -5.909180 -1.600859 0.309206 49 1 0 -3.854695 0.407033 -0.753147 50 1 0 -3.992280 -1.290725 -1.241330 51 1 0 -1.700730 -1.969145 -0.477915 52 1 0 -0.939866 0.211842 1.524829 53 1 0 -0.370830 -3.110162 1.048498 54 6 0 0.472216 -4.183809 -0.615244 55 1 0 1.453978 -4.402844 -1.048391 56 1 0 -0.019962 -5.134335 -0.378887 57 1 0 -0.125880 -3.672893 -1.379295 58 6 0 1.407734 -4.089561 1.741732 59 1 0 1.491175 -3.496949 2.659495 60 1 0 0.890909 -5.024298 1.988511 61 1 0 2.417996 -4.328254 1.398832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1767555 0.0515861 0.0424249 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.3630143542 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003181 0.000052 0.000587 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77232509 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000299395 -0.000637851 0.000097437 2 6 -0.000522843 -0.000171037 -0.000369545 3 6 0.000505969 0.000096452 -0.000260479 4 6 0.000025123 0.000281460 0.000198399 5 7 0.000252191 0.000112947 0.000211010 6 6 -0.000478515 -0.000162907 -0.000196775 7 7 -0.000038745 0.000288312 -0.000197788 8 7 0.000000098 0.000171499 -0.000058280 9 16 -0.000139130 0.000066489 -0.000194363 10 8 0.000426594 -0.000052444 0.000080172 11 8 -0.000096695 -0.000260751 -0.000139884 12 6 0.000078691 -0.000105859 0.000275462 13 1 -0.000120090 0.000042544 -0.000012991 14 1 0.000019296 0.000039521 -0.000052712 15 1 -0.000144266 0.000000931 -0.000047174 16 6 0.000056409 0.000080969 0.000095396 17 1 -0.000014015 -0.000017013 -0.000008768 18 1 0.000031703 -0.000036672 0.000007613 19 1 0.000034169 -0.000004518 0.000015061 20 6 -0.000122106 0.000125423 -0.000035680 21 6 -0.000055756 -0.000075208 0.000027230 22 6 0.000001001 0.000092544 0.000046683 23 6 -0.000004382 -0.000023844 -0.000008398 24 6 0.000032393 -0.000106334 0.000070453 25 6 0.000040242 -0.000143805 0.000092295 26 1 -0.000019453 0.000021413 0.000074227 27 1 0.000037488 0.000048419 -0.000019625 28 9 0.000037444 -0.000017086 0.000090540 29 1 -0.000011606 -0.000020394 0.000003886 30 1 0.000071857 0.000004870 -0.000016550 31 6 0.000404333 0.000077553 0.000282580 32 6 0.000409296 0.000036117 -0.000200886 33 6 -0.000118310 0.000287512 0.000017343 34 1 0.000129389 -0.000094300 -0.000022246 35 8 -0.000678794 -0.000059511 0.000049209 36 1 0.000222349 -0.000131681 -0.000113429 37 6 -0.000130129 0.000060712 0.000242783 38 6 -0.000012900 0.000160783 -0.000142744 39 8 0.000080654 0.000046538 -0.000073080 40 1 0.000159615 -0.000137336 0.000122823 41 6 0.000135968 -0.000054368 0.000435952 42 6 -0.000235846 -0.000071835 -0.000740769 43 8 -0.000001919 0.000031753 0.000229007 44 1 0.000025704 -0.000013831 -0.000010429 45 8 0.000122680 0.000027179 0.000181475 46 1 0.000001538 0.000069219 -0.000044667 47 1 0.000004766 0.000017327 -0.000043568 48 1 -0.000073977 -0.000038602 0.000028719 49 1 -0.000003288 -0.000007182 -0.000076213 50 1 -0.000033656 -0.000098578 -0.000056296 51 1 -0.000119287 -0.000136946 -0.000050527 52 1 -0.000140024 -0.000090398 -0.000035384 53 1 -0.000238047 0.000247497 -0.000028103 54 6 0.000030616 0.000223869 -0.000118305 55 1 0.000043510 -0.000051278 0.000056935 56 1 0.000024257 0.000056016 0.000034275 57 1 -0.000006680 -0.000079431 -0.000015781 58 6 0.000150891 -0.000060461 0.000302285 59 1 -0.000029389 0.000086425 -0.000034599 60 1 -0.000071082 0.000003205 0.000036963 61 1 -0.000234698 0.000055965 0.000019823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740769 RMS 0.000171063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595336 RMS 0.000144107 Search for a local minimum. Step number 24 out of a maximum of 327 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 20 21 22 23 24 DE= -4.41D-05 DEPred=-5.50D-05 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.9549D+00 3.6737D-01 Trust test= 8.02D-01 RLast= 1.22D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00147 0.00231 0.00240 0.00299 0.00350 Eigenvalues --- 0.00493 0.00505 0.00543 0.00734 0.00948 Eigenvalues --- 0.01008 0.01195 0.01398 0.01543 0.01652 Eigenvalues --- 0.01669 0.01898 0.02064 0.02431 0.02553 Eigenvalues --- 0.02694 0.02719 0.02737 0.02772 0.02788 Eigenvalues --- 0.02798 0.02815 0.02829 0.02869 0.02882 Eigenvalues --- 0.02885 0.02899 0.02901 0.02960 0.03232 Eigenvalues --- 0.03533 0.03861 0.03994 0.04056 0.04384 Eigenvalues --- 0.04440 0.04766 0.04854 0.04901 0.05063 Eigenvalues --- 0.05325 0.05384 0.05441 0.05525 0.05548 Eigenvalues --- 0.05652 0.05863 0.05964 0.06066 0.06426 Eigenvalues --- 0.07593 0.07640 0.07901 0.07963 0.08318 Eigenvalues --- 0.09051 0.09378 0.09707 0.12019 0.12664 Eigenvalues --- 0.13104 0.15398 0.15750 0.15834 0.15926 Eigenvalues --- 0.15975 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16017 0.16034 0.16069 0.16080 0.16121 Eigenvalues --- 0.16134 0.16550 0.16841 0.17933 0.18103 Eigenvalues --- 0.18425 0.19391 0.19844 0.20626 0.21983 Eigenvalues --- 0.22102 0.22311 0.22985 0.23593 0.23641 Eigenvalues --- 0.23900 0.24479 0.24592 0.24812 0.24933 Eigenvalues --- 0.24984 0.24999 0.25060 0.25076 0.25882 Eigenvalues --- 0.26703 0.26894 0.27765 0.27929 0.28026 Eigenvalues --- 0.28571 0.28676 0.28920 0.29842 0.30611 Eigenvalues --- 0.30876 0.31611 0.31694 0.31855 0.32006 Eigenvalues --- 0.32038 0.32050 0.32056 0.32069 0.32085 Eigenvalues --- 0.32106 0.32115 0.32129 0.32167 0.32173 Eigenvalues --- 0.32211 0.32288 0.32321 0.32367 0.32401 Eigenvalues --- 0.33190 0.33198 0.33372 0.33531 0.33689 Eigenvalues --- 0.33873 0.34358 0.34429 0.38492 0.43150 Eigenvalues --- 0.44146 0.44957 0.46421 0.46880 0.49716 Eigenvalues --- 0.50188 0.50498 0.51867 0.52138 0.53065 Eigenvalues --- 0.53336 0.54593 0.55033 0.56298 0.56358 Eigenvalues --- 0.56671 0.56916 0.57269 0.59550 0.59949 Eigenvalues --- 0.61140 0.67899 0.70730 0.72973 0.75924 Eigenvalues --- 0.78892 1.01626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.48343884D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67940 0.44532 -0.08135 -0.17653 0.13316 Iteration 1 RMS(Cart)= 0.02577421 RMS(Int)= 0.00024363 Iteration 2 RMS(Cart)= 0.00040299 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87880 -0.00035 -0.00054 0.00007 -0.00047 2.87833 R2 2.06396 -0.00025 -0.00043 0.00078 0.00035 2.06432 R3 2.91318 -0.00013 0.00007 0.00025 0.00032 2.91350 R4 2.90874 -0.00001 0.00000 -0.00047 -0.00047 2.90827 R5 2.67458 0.00055 -0.00002 0.00055 0.00053 2.67511 R6 2.53845 -0.00005 -0.00012 0.00041 0.00030 2.53874 R7 2.68521 0.00060 -0.00011 0.00113 0.00102 2.68623 R8 2.79382 0.00017 0.00030 -0.00040 -0.00011 2.79371 R9 2.53099 0.00017 0.00018 -0.00022 -0.00004 2.53095 R10 2.81371 0.00028 0.00022 0.00005 0.00027 2.81398 R11 2.51974 0.00035 0.00006 0.00026 0.00031 2.52005 R12 2.51720 -0.00011 -0.00011 -0.00007 -0.00018 2.51702 R13 2.64851 -0.00015 0.00006 -0.00028 -0.00022 2.64829 R14 3.27566 -0.00019 0.00065 -0.00126 -0.00062 3.27504 R15 2.77926 -0.00015 0.00002 -0.00016 -0.00014 2.77912 R16 2.76959 -0.00043 0.00031 -0.00146 -0.00115 2.76844 R17 2.76514 -0.00029 0.00008 -0.00084 -0.00076 2.76438 R18 3.40050 0.00010 -0.00004 0.00040 0.00036 3.40086 R19 2.06508 0.00004 0.00007 -0.00005 0.00002 2.06510 R20 2.06177 -0.00002 -0.00003 -0.00004 -0.00008 2.06169 R21 2.05834 -0.00014 -0.00004 -0.00007 -0.00010 2.05823 R22 2.06887 -0.00001 0.00001 -0.00005 -0.00004 2.06883 R23 2.06199 0.00003 -0.00005 0.00013 0.00008 2.06208 R24 2.05626 -0.00003 0.00000 -0.00005 -0.00005 2.05621 R25 2.66064 0.00005 0.00015 0.00001 0.00017 2.66080 R26 2.65291 0.00021 -0.00012 0.00051 0.00038 2.65330 R27 2.62886 0.00008 -0.00009 0.00010 0.00001 2.62887 R28 2.05103 -0.00005 -0.00006 -0.00003 -0.00009 2.05095 R29 2.62902 0.00005 0.00006 -0.00002 0.00004 2.62906 R30 2.05055 -0.00001 0.00001 -0.00001 0.00000 2.05054 R31 2.62520 0.00003 -0.00013 0.00015 0.00002 2.62522 R32 2.54822 0.00010 -0.00006 0.00025 0.00018 2.54840 R33 2.63383 0.00012 0.00012 -0.00002 0.00010 2.63392 R34 2.05020 -0.00001 0.00000 -0.00001 -0.00001 2.05019 R35 2.04738 -0.00007 -0.00002 -0.00015 -0.00017 2.04721 R36 2.53118 0.00018 0.00000 0.00031 0.00030 2.53149 R37 2.05599 -0.00016 -0.00006 -0.00034 -0.00040 2.05559 R38 2.85079 -0.00039 -0.00011 -0.00063 -0.00074 2.85005 R39 2.05876 0.00018 0.00007 0.00013 0.00020 2.05896 R40 2.09689 0.00003 -0.00020 0.00032 0.00013 2.09701 R41 2.67029 -0.00038 -0.00048 -0.00009 -0.00056 2.66972 R42 2.92323 0.00003 0.00064 -0.00087 -0.00022 2.92300 R43 1.84375 0.00025 -0.00012 0.00039 0.00027 1.84402 R44 2.88933 0.00021 0.00023 0.00001 0.00025 2.88958 R45 2.07446 -0.00007 -0.00002 -0.00017 -0.00019 2.07427 R46 2.07435 0.00011 -0.00002 0.00032 0.00030 2.07465 R47 2.70039 0.00011 0.00010 -0.00020 -0.00010 2.70029 R48 2.90439 0.00001 -0.00047 0.00074 0.00028 2.90467 R49 2.08412 -0.00004 0.00002 -0.00011 -0.00010 2.08402 R50 1.84484 0.00013 -0.00009 0.00025 0.00016 1.84500 R51 2.85837 0.00001 -0.00031 0.00040 0.00009 2.85846 R52 2.07603 -0.00006 0.00003 -0.00017 -0.00014 2.07589 R53 2.07018 0.00001 0.00005 -0.00006 -0.00001 2.07017 R54 2.54406 -0.00004 -0.00002 0.00002 0.00000 2.54406 R55 2.30315 0.00008 -0.00002 0.00008 0.00006 2.30321 R56 1.84597 0.00003 -0.00005 0.00010 0.00006 1.84602 R57 2.06962 -0.00004 0.00010 0.00004 0.00014 2.06975 R58 2.07147 -0.00003 0.00002 -0.00009 -0.00007 2.07140 R59 2.07227 0.00006 0.00023 -0.00026 -0.00003 2.07224 R60 2.07047 0.00004 0.00017 -0.00027 -0.00010 2.07037 R61 2.07159 -0.00005 -0.00001 -0.00007 -0.00008 2.07151 R62 2.06593 0.00024 -0.00013 0.00045 0.00032 2.06625 A1 1.88868 0.00012 0.00004 0.00001 0.00005 1.88873 A2 1.92186 0.00040 -0.00142 0.00119 -0.00023 1.92163 A3 1.93876 -0.00058 0.00005 -0.00010 -0.00006 1.93870 A4 1.89167 -0.00009 0.00025 0.00086 0.00112 1.89279 A5 1.88555 0.00010 0.00044 0.00031 0.00075 1.88630 A6 1.93572 0.00006 0.00067 -0.00221 -0.00154 1.93418 A7 2.16720 0.00020 0.00114 -0.00100 0.00013 2.16733 A8 1.98939 -0.00049 -0.00131 0.00055 -0.00077 1.98862 A9 2.12602 0.00028 0.00025 0.00034 0.00059 2.12661 A10 2.01461 -0.00030 0.00003 -0.00066 -0.00062 2.01399 A11 2.16162 0.00005 -0.00052 0.00055 0.00005 2.16166 A12 2.10422 0.00026 0.00058 0.00013 0.00071 2.10494 A13 2.12503 -0.00014 -0.00037 0.00017 -0.00020 2.12483 A14 2.17016 0.00057 0.00024 0.00147 0.00171 2.17187 A15 1.98780 -0.00043 0.00013 -0.00163 -0.00149 1.98631 A16 2.05122 0.00022 0.00034 0.00026 0.00060 2.05182 A17 2.19896 -0.00006 -0.00014 -0.00010 -0.00023 2.19874 A18 2.04528 0.00027 0.00013 -0.00003 0.00012 2.04540 A19 2.03856 -0.00020 0.00006 0.00000 0.00008 2.03864 A20 2.05006 0.00000 -0.00015 0.00001 -0.00013 2.04992 A21 2.09139 0.00011 -0.00033 0.00037 0.00006 2.09145 A22 2.07185 -0.00014 -0.00014 0.00010 -0.00002 2.07183 A23 2.05096 0.00001 -0.00073 0.00089 0.00017 2.05113 A24 1.82854 -0.00007 -0.00001 0.00010 0.00010 1.82864 A25 1.93029 -0.00021 0.00051 -0.00118 -0.00067 1.92962 A26 1.79801 0.00047 -0.00043 0.00090 0.00047 1.79847 A27 2.09512 0.00008 0.00024 -0.00025 0.00000 2.09512 A28 1.88446 -0.00022 -0.00026 0.00015 -0.00011 1.88435 A29 1.90371 0.00001 -0.00017 0.00046 0.00028 1.90400 A30 1.85229 -0.00008 -0.00021 0.00048 0.00027 1.85257 A31 1.89072 -0.00010 -0.00009 -0.00064 -0.00073 1.89000 A32 1.88781 0.00004 0.00013 -0.00015 -0.00002 1.88779 A33 1.92959 0.00004 0.00015 -0.00012 0.00003 1.92963 A34 1.94382 0.00008 -0.00056 0.00127 0.00071 1.94453 A35 1.95537 0.00001 0.00055 -0.00083 -0.00028 1.95509 A36 1.94521 0.00005 0.00012 -0.00007 0.00006 1.94527 A37 1.89351 -0.00006 -0.00028 0.00016 -0.00012 1.89339 A38 1.89062 -0.00003 -0.00019 0.00027 0.00008 1.89070 A39 1.89575 0.00001 0.00016 -0.00032 -0.00017 1.89559 A40 1.91563 0.00001 0.00010 0.00008 0.00018 1.91581 A41 1.92314 0.00003 0.00009 -0.00012 -0.00003 1.92311 A42 2.06082 -0.00011 -0.00023 -0.00014 -0.00037 2.06045 A43 2.15101 0.00028 0.00036 0.00054 0.00089 2.15190 A44 2.07069 -0.00017 -0.00010 -0.00050 -0.00059 2.07010 A45 2.11142 0.00011 -0.00001 0.00045 0.00043 2.11185 A46 2.07548 -0.00006 0.00001 -0.00035 -0.00035 2.07513 A47 2.09628 -0.00005 0.00001 -0.00009 -0.00009 2.09619 A48 2.07178 0.00002 0.00008 -0.00010 -0.00002 2.07176 A49 2.12252 -0.00001 -0.00001 0.00004 0.00003 2.12255 A50 2.08888 -0.00001 -0.00006 0.00005 -0.00001 2.08887 A51 2.12866 -0.00004 -0.00005 -0.00011 -0.00015 2.12851 A52 2.07740 0.00001 -0.00003 0.00010 0.00007 2.07747 A53 2.07712 0.00002 0.00007 0.00001 0.00008 2.07720 A54 2.07327 0.00001 -0.00003 0.00013 0.00010 2.07337 A55 2.08866 -0.00001 0.00012 -0.00019 -0.00008 2.08859 A56 2.12125 0.00000 -0.00009 0.00007 -0.00003 2.12123 A57 2.11034 0.00007 0.00010 0.00013 0.00023 2.11058 A58 2.09373 -0.00002 -0.00004 0.00014 0.00011 2.09384 A59 2.07901 -0.00005 -0.00007 -0.00027 -0.00034 2.07866 A60 2.20934 -0.00034 -0.00086 -0.00086 -0.00170 2.20764 A61 2.03215 0.00011 0.00053 -0.00037 0.00018 2.03233 A62 2.04136 0.00023 0.00035 0.00115 0.00151 2.04288 A63 2.16668 0.00002 0.00006 0.00068 0.00075 2.16743 A64 2.10948 -0.00004 -0.00003 -0.00102 -0.00105 2.10843 A65 2.00702 0.00001 -0.00005 0.00034 0.00030 2.00732 A66 1.87071 0.00010 0.00116 -0.00087 0.00029 1.87100 A67 1.91074 -0.00014 -0.00010 -0.00050 -0.00060 1.91014 A68 1.93551 -0.00006 0.00006 0.00036 0.00042 1.93594 A69 1.92354 0.00005 0.00077 -0.00028 0.00050 1.92405 A70 1.86621 -0.00005 -0.00009 0.00019 0.00011 1.86631 A71 1.95490 0.00011 -0.00169 0.00103 -0.00065 1.95425 A72 1.85749 -0.00022 -0.00209 0.00025 -0.00184 1.85566 A73 1.97663 0.00025 -0.00024 0.00018 -0.00006 1.97658 A74 1.89409 -0.00008 -0.00097 0.00099 0.00002 1.89410 A75 1.90888 -0.00004 0.00021 0.00065 0.00086 1.90973 A76 1.91054 0.00001 0.00086 0.00013 0.00098 1.91152 A77 1.89293 -0.00019 -0.00005 -0.00156 -0.00161 1.89132 A78 1.87837 0.00003 0.00022 -0.00041 -0.00019 1.87818 A79 1.88278 0.00034 0.00121 0.00030 0.00151 1.88429 A80 1.95857 -0.00018 -0.00001 -0.00077 -0.00078 1.95779 A81 1.89748 -0.00007 -0.00016 -0.00042 -0.00058 1.89690 A82 1.92366 -0.00018 -0.00052 0.00033 -0.00019 1.92348 A83 1.91018 0.00001 0.00007 -0.00028 -0.00022 1.90997 A84 1.89071 0.00008 -0.00059 0.00084 0.00024 1.89095 A85 1.85136 0.00007 -0.00027 0.00055 0.00028 1.85163 A86 1.95561 0.00009 -0.00072 0.00098 0.00026 1.95587 A87 1.91141 -0.00008 0.00012 -0.00022 -0.00010 1.91130 A88 1.94881 -0.00002 0.00020 -0.00057 -0.00037 1.94844 A89 1.87772 0.00007 0.00033 0.00002 0.00035 1.87807 A90 1.90143 -0.00011 0.00013 -0.00058 -0.00044 1.90099 A91 1.86533 0.00004 -0.00001 0.00036 0.00034 1.86567 A92 1.96408 -0.00007 -0.00022 0.00015 0.00002 1.96411 A93 2.18640 0.00006 -0.00027 0.00008 -0.00010 2.18630 A94 2.13269 0.00001 0.00016 -0.00025 0.00000 2.13269 A95 1.86248 0.00002 -0.00024 0.00042 0.00018 1.86266 A96 1.92670 0.00002 -0.00059 0.00017 -0.00042 1.92629 A97 1.92679 -0.00010 0.00055 -0.00065 -0.00010 1.92669 A98 1.95029 0.00009 -0.00042 0.00150 0.00108 1.95137 A99 1.89056 0.00005 0.00005 -0.00012 -0.00007 1.89050 A100 1.88235 -0.00006 0.00070 -0.00142 -0.00072 1.88163 A101 1.88530 0.00001 -0.00027 0.00046 0.00019 1.88550 A102 1.94012 0.00012 -0.00010 0.00080 0.00071 1.94083 A103 1.91916 0.00002 0.00000 -0.00034 -0.00034 1.91882 A104 1.93559 0.00000 -0.00036 0.00100 0.00064 1.93623 A105 1.88445 -0.00005 -0.00003 -0.00011 -0.00014 1.88431 A106 1.88646 -0.00007 0.00015 -0.00082 -0.00067 1.88578 A107 1.89664 -0.00003 0.00036 -0.00060 -0.00023 1.89640 D1 -0.11609 -0.00014 -0.02110 -0.01318 -0.03428 -0.15037 D2 2.98973 -0.00031 -0.01898 -0.01688 -0.03585 2.95388 D3 1.94865 0.00005 -0.02157 -0.01146 -0.03303 1.91562 D4 -1.22871 -0.00013 -0.01945 -0.01515 -0.03460 -1.26331 D5 -2.18315 0.00001 -0.02168 -0.01351 -0.03519 -2.21834 D6 0.92267 -0.00017 -0.01956 -0.01720 -0.03676 0.88591 D7 1.05717 -0.00026 -0.00337 -0.00326 -0.00662 1.05055 D8 -3.13621 -0.00026 -0.00333 -0.00371 -0.00703 3.13995 D9 -1.03762 -0.00026 -0.00358 -0.00257 -0.00614 -1.04377 D10 3.12007 0.00005 -0.00398 -0.00205 -0.00603 3.11404 D11 -1.07331 0.00006 -0.00394 -0.00250 -0.00644 -1.07975 D12 1.02528 0.00005 -0.00419 -0.00136 -0.00555 1.01973 D13 -1.09599 0.00015 -0.00289 -0.00243 -0.00533 -1.10131 D14 0.99382 0.00016 -0.00285 -0.00289 -0.00574 0.98808 D15 3.09240 0.00015 -0.00310 -0.00175 -0.00485 3.08755 D16 1.03018 -0.00009 0.00056 0.00059 0.00115 1.03133 D17 3.11601 -0.00006 0.00046 0.00074 0.00121 3.11722 D18 -1.06903 -0.00009 0.00069 0.00041 0.00110 -1.06793 D19 -1.03877 0.00004 0.00023 0.00044 0.00066 -1.03811 D20 1.04706 0.00008 0.00013 0.00059 0.00072 1.04778 D21 -3.13798 0.00004 0.00035 0.00027 0.00062 -3.13737 D22 -3.10960 0.00006 -0.00075 0.00048 -0.00027 -3.10987 D23 -1.02377 0.00009 -0.00084 0.00064 -0.00021 -1.02398 D24 1.07437 0.00006 -0.00062 0.00031 -0.00031 1.07406 D25 3.07686 -0.00021 0.00121 -0.00333 -0.00212 3.07475 D26 0.01450 -0.00028 -0.00056 -0.00366 -0.00422 0.01028 D27 -0.02627 -0.00001 -0.00104 0.00064 -0.00040 -0.02667 D28 -3.08863 -0.00008 -0.00281 0.00031 -0.00250 -3.09113 D29 -3.09276 0.00013 -0.00223 0.00340 0.00117 -3.09159 D30 0.01401 -0.00005 -0.00014 -0.00023 -0.00037 0.01364 D31 0.03281 0.00002 0.00116 -0.00083 0.00033 0.03314 D32 -3.08648 -0.00007 0.00059 -0.00156 -0.00096 -3.08745 D33 3.09800 0.00008 0.00282 -0.00049 0.00232 3.10032 D34 -0.02129 -0.00001 0.00225 -0.00122 0.00103 -0.02026 D35 -0.88675 0.00001 -0.00033 0.00650 0.00617 -0.88058 D36 2.28315 0.00003 -0.00302 0.00964 0.00661 2.28976 D37 2.33794 -0.00004 -0.00216 0.00619 0.00403 2.34197 D38 -0.77534 -0.00002 -0.00486 0.00933 0.00447 -0.77087 D39 -0.02662 0.00001 -0.00010 0.00059 0.00048 -0.02613 D40 3.09484 0.00010 0.00040 0.00128 0.00169 3.09652 D41 2.49390 0.00002 0.00213 -0.00089 0.00124 2.49514 D42 -0.68748 -0.00006 0.00309 -0.00399 -0.00091 -0.68840 D43 -0.62695 -0.00007 0.00161 -0.00158 0.00002 -0.62693 D44 2.47485 -0.00015 0.00256 -0.00469 -0.00213 2.47272 D45 0.01316 -0.00007 -0.00127 -0.00015 -0.00141 0.01175 D46 3.12418 0.00009 0.00325 -0.00584 -0.00259 3.12159 D47 -0.00681 0.00009 0.00139 -0.00003 0.00136 -0.00545 D48 -3.11793 -0.00008 -0.00310 0.00564 0.00253 -3.11540 D49 0.41502 -0.00017 -0.00237 0.00172 -0.00066 0.41437 D50 -3.12647 -0.00020 -0.00572 0.00567 -0.00004 -3.12651 D51 -2.75429 -0.00002 0.00172 -0.00344 -0.00173 -2.75601 D52 -0.01260 -0.00005 -0.00163 0.00051 -0.00111 -0.01371 D53 3.01293 -0.00016 -0.00010 -0.00354 -0.00365 3.00928 D54 0.73170 -0.00007 -0.00076 -0.00251 -0.00327 0.72843 D55 -1.30051 -0.00024 -0.00055 -0.00300 -0.00355 -1.30406 D56 0.26655 -0.00009 0.00306 -0.00728 -0.00421 0.26234 D57 -2.01468 -0.00001 0.00241 -0.00625 -0.00383 -2.01851 D58 2.23630 -0.00018 0.00261 -0.00673 -0.00412 2.23218 D59 -1.13508 0.00001 0.00205 -0.00224 -0.00019 -1.13527 D60 0.95137 0.00001 0.00214 -0.00258 -0.00044 0.95094 D61 3.03893 -0.00001 0.00198 -0.00247 -0.00050 3.03844 D62 1.61584 0.00000 -0.00113 0.00151 0.00039 1.61622 D63 -2.58089 0.00001 -0.00104 0.00118 0.00014 -2.58076 D64 -0.49333 -0.00001 -0.00120 0.00128 0.00008 -0.49326 D65 -3.13620 0.00004 -0.00475 0.00855 0.00380 -3.13239 D66 -1.06374 -0.00001 -0.00473 0.00834 0.00362 -1.06012 D67 1.05936 -0.00003 -0.00404 0.00687 0.00284 1.06219 D68 -1.20778 0.00009 -0.00504 0.00911 0.00407 -1.20371 D69 0.86467 0.00004 -0.00502 0.00890 0.00389 0.86856 D70 2.98777 0.00001 -0.00433 0.00743 0.00311 2.99087 D71 1.09594 0.00004 -0.00504 0.00924 0.00420 1.10014 D72 -3.11479 -0.00001 -0.00502 0.00904 0.00402 -3.11077 D73 -0.99169 -0.00003 -0.00433 0.00757 0.00324 -0.98846 D74 3.12442 -0.00005 0.00097 -0.00284 -0.00187 3.12255 D75 -0.02129 -0.00007 0.00078 -0.00340 -0.00262 -0.02391 D76 0.02075 0.00001 0.00005 0.00009 0.00014 0.02089 D77 -3.12497 0.00000 -0.00014 -0.00047 -0.00061 -3.12558 D78 -3.10950 0.00006 -0.00099 0.00277 0.00178 -3.10772 D79 0.01637 0.00005 -0.00152 0.00294 0.00142 0.01778 D80 -0.00791 -0.00002 -0.00003 -0.00034 -0.00038 -0.00829 D81 3.11795 -0.00003 -0.00057 -0.00017 -0.00074 3.11721 D82 -0.01722 -0.00001 0.00001 -0.00003 -0.00001 -0.01724 D83 3.12294 0.00000 -0.00002 0.00018 0.00016 3.12310 D84 3.12854 0.00001 0.00021 0.00054 0.00075 3.12929 D85 -0.01449 0.00002 0.00017 0.00075 0.00092 -0.01357 D86 0.00072 0.00001 -0.00010 0.00021 0.00011 0.00082 D87 -3.13723 0.00001 -0.00014 0.00032 0.00018 -3.13705 D88 -3.13947 -0.00001 -0.00007 0.00001 -0.00006 -3.13953 D89 0.00577 -0.00001 -0.00010 0.00011 0.00001 0.00577 D90 0.01177 -0.00001 0.00012 -0.00047 -0.00034 0.01143 D91 -3.12707 -0.00002 -0.00003 -0.00055 -0.00059 -3.12766 D92 -3.13347 -0.00001 0.00016 -0.00057 -0.00041 -3.13388 D93 0.01088 -0.00002 0.00000 -0.00066 -0.00066 0.01022 D94 -0.00797 0.00002 -0.00005 0.00053 0.00048 -0.00749 D95 -3.13396 0.00002 0.00048 0.00036 0.00083 -3.13313 D96 3.13082 0.00003 0.00011 0.00062 0.00073 3.13155 D97 0.00483 0.00004 0.00064 0.00045 0.00108 0.00591 D98 3.12517 0.00003 -0.00038 0.00255 0.00217 3.12734 D99 -0.01724 -0.00004 0.00057 -0.00104 -0.00047 -0.01771 D100 -0.04486 0.00000 0.00233 -0.00063 0.00170 -0.04316 D101 3.09590 -0.00007 0.00328 -0.00421 -0.00093 3.09497 D102 -2.11311 -0.00010 -0.00513 0.00226 -0.00287 -2.11598 D103 -0.02685 -0.00005 -0.00356 0.00113 -0.00244 -0.02929 D104 2.13893 -0.00006 -0.00573 0.00234 -0.00339 2.13554 D105 1.02926 -0.00003 -0.00603 0.00565 -0.00038 1.02888 D106 3.11552 0.00001 -0.00446 0.00452 0.00006 3.11558 D107 -1.00189 0.00001 -0.00663 0.00573 -0.00090 -1.00278 D108 2.88062 -0.00002 0.00518 0.00857 0.01375 2.89437 D109 -1.34911 0.00005 0.00698 0.00704 0.01403 -1.33508 D110 0.72624 0.00008 0.00634 0.00775 0.01408 0.74032 D111 2.96423 -0.00006 -0.00642 -0.00777 -0.01419 2.95005 D112 -1.19369 0.00006 -0.00618 -0.00679 -0.01296 -1.20665 D113 0.85088 0.00003 -0.00635 -0.00635 -0.01270 0.83817 D114 0.93031 -0.00012 -0.00779 -0.00703 -0.01482 0.91549 D115 3.05558 0.00000 -0.00754 -0.00605 -0.01359 3.04198 D116 -1.18305 -0.00003 -0.00771 -0.00562 -0.01333 -1.19638 D117 -1.17858 -0.00022 -0.00770 -0.00742 -0.01512 -1.19370 D118 0.94669 -0.00009 -0.00746 -0.00644 -0.01390 0.93279 D119 2.99125 -0.00012 -0.00763 -0.00600 -0.01363 2.97762 D120 1.05349 0.00011 -0.00527 -0.00376 -0.00902 1.04447 D121 -3.10739 0.00000 -0.00509 -0.00363 -0.00872 -3.11611 D122 -1.01637 -0.00005 -0.00594 -0.00335 -0.00929 -1.02566 D123 -1.06253 0.00004 -0.00448 -0.00523 -0.00971 -1.07224 D124 1.05977 -0.00007 -0.00430 -0.00510 -0.00941 1.05037 D125 -3.13240 -0.00012 -0.00515 -0.00483 -0.00998 3.14081 D126 -3.10737 0.00010 -0.00519 -0.00393 -0.00911 -3.11648 D127 -0.98506 -0.00001 -0.00501 -0.00380 -0.00881 -0.99387 D128 1.10596 -0.00006 -0.00586 -0.00352 -0.00938 1.09657 D129 -3.08616 -0.00020 -0.00198 -0.00199 -0.00397 -3.09013 D130 1.05321 -0.00008 -0.00244 -0.00143 -0.00387 1.04934 D131 -1.02444 -0.00008 -0.00144 -0.00248 -0.00392 -1.02836 D132 -3.13015 -0.00023 -0.00334 -0.00418 -0.00752 -3.13767 D133 -1.04797 -0.00013 -0.00331 -0.00368 -0.00699 -1.05496 D134 1.01453 -0.00014 -0.00313 -0.00373 -0.00686 1.00767 D135 -1.03140 -0.00004 -0.00216 -0.00409 -0.00625 -1.03766 D136 1.05078 0.00005 -0.00213 -0.00359 -0.00572 1.04505 D137 3.11328 0.00005 -0.00195 -0.00364 -0.00559 3.10769 D138 1.05808 -0.00009 -0.00274 -0.00373 -0.00648 1.05160 D139 3.14026 0.00001 -0.00272 -0.00323 -0.00595 3.13431 D140 -1.08042 0.00000 -0.00254 -0.00328 -0.00582 -1.08624 D141 -2.83372 -0.00012 -0.00603 0.00261 -0.00342 -2.83714 D142 0.31279 0.00011 0.00054 0.00483 0.00537 0.31816 D143 1.34759 -0.00013 -0.00595 0.00228 -0.00368 1.34392 D144 -1.78907 0.00010 0.00062 0.00449 0.00511 -1.78396 D145 -0.66853 -0.00016 -0.00618 0.00214 -0.00403 -0.67256 D146 2.47799 0.00007 0.00039 0.00436 0.00475 2.48275 D147 -3.11192 0.00011 0.00335 0.00064 0.00398 -3.10794 D148 0.02492 -0.00011 -0.00302 -0.00149 -0.00450 0.02042 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.175880 0.001800 NO RMS Displacement 0.025821 0.001200 NO Predicted change in Energy=-3.360632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.609953 -3.320088 0.672729 2 6 0 1.292374 -2.001965 0.330929 3 6 0 0.654822 -0.739167 0.384010 4 6 0 1.490173 0.377498 0.108542 5 7 0 2.780872 0.228737 -0.216654 6 6 0 3.271137 -1.011106 -0.244818 7 7 0 2.590804 -2.127545 0.009751 8 7 0 4.615933 -1.159877 -0.609990 9 16 0 5.716232 0.163429 -0.405624 10 8 0 7.035635 -0.397997 -0.705938 11 8 0 5.479846 0.835452 0.872040 12 6 0 5.267701 1.275603 -1.747512 13 1 0 5.943012 2.131398 -1.671462 14 1 0 5.418931 0.750958 -2.692052 15 1 0 4.229680 1.574547 -1.608104 16 6 0 5.185764 -2.514281 -0.670674 17 1 0 5.209975 -2.983220 0.318290 18 1 0 4.563337 -3.122274 -1.329202 19 1 0 6.195828 -2.443020 -1.068990 20 6 0 1.046504 1.797469 0.173651 21 6 0 1.957477 2.754223 0.660799 22 6 0 1.615168 4.100972 0.726852 23 6 0 0.356867 4.493190 0.281446 24 6 0 -0.561538 3.581337 -0.223479 25 6 0 -0.212225 2.232834 -0.270710 26 1 0 -0.921641 1.518539 -0.670871 27 1 0 -1.527794 3.929808 -0.572699 28 9 0 0.020109 5.797817 0.337543 29 1 0 2.303146 4.844278 1.116244 30 1 0 2.937297 2.424767 0.991429 31 6 0 -0.752867 -0.543754 0.791197 32 6 0 -1.818265 -1.202595 0.316436 33 6 0 -3.233870 -0.972763 0.783185 34 1 0 -3.612337 -1.940645 1.172266 35 8 0 -3.239327 0.001128 1.806605 36 1 0 -4.167989 0.280910 1.913962 37 6 0 -4.147627 -0.574442 -0.399581 38 6 0 -5.634849 -0.587635 -0.044413 39 8 0 -5.841661 0.341532 1.021294 40 1 0 -6.786752 0.276411 1.257495 41 6 0 -6.521473 -0.223322 -1.245997 42 6 0 -7.991723 -0.231815 -0.890545 43 8 0 -8.784857 -0.288752 -1.976876 44 1 0 -9.706340 -0.258468 -1.654027 45 8 0 -8.442552 -0.178887 0.240580 46 1 0 -6.269744 0.787555 -1.594550 47 1 0 -6.356247 -0.901548 -2.090272 48 1 0 -5.908261 -1.600985 0.294075 49 1 0 -3.860566 0.429007 -0.739479 50 1 0 -3.985485 -1.267359 -1.235562 51 1 0 -1.706076 -1.959759 -0.458964 52 1 0 -0.939813 0.230397 1.532138 53 1 0 -0.369987 -3.096423 1.100520 54 6 0 0.404738 -4.157550 -0.605380 55 1 0 1.368915 -4.376437 -1.076610 56 1 0 -0.084727 -5.108306 -0.364534 57 1 0 -0.216575 -3.632680 -1.340889 58 6 0 1.419142 -4.107443 1.718567 59 1 0 1.541226 -3.530208 2.641723 60 1 0 0.899532 -5.039625 1.968948 61 1 0 2.414518 -4.353058 1.338493 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1762677 0.0515711 0.0424049 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3604.8677747596 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.21D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000246 -0.000156 0.001449 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77234020 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000116045 -0.000541319 0.000075544 2 6 -0.000514706 0.000213997 -0.000181957 3 6 0.000222701 0.000092130 -0.000010727 4 6 0.000001309 0.000204826 -0.000015755 5 7 0.000030526 0.000083937 0.000123194 6 6 -0.000257951 -0.000429961 -0.000041323 7 7 0.000091149 0.000019459 0.000012590 8 7 0.000006511 0.000205038 -0.000061408 9 16 0.000288749 -0.000120405 -0.000175635 10 8 -0.000252752 0.000006585 0.000028218 11 8 0.000093706 0.000061584 0.000062152 12 6 0.000068806 -0.000047902 0.000082690 13 1 -0.000064712 0.000040302 -0.000024465 14 1 -0.000000121 -0.000011341 -0.000011862 15 1 -0.000071040 -0.000009841 -0.000004975 16 6 0.000056432 -0.000013410 0.000025549 17 1 -0.000027903 0.000007626 0.000005763 18 1 0.000022121 -0.000019196 0.000015056 19 1 0.000023141 0.000021782 0.000003205 20 6 0.000100574 0.000024506 0.000075725 21 6 -0.000004201 0.000023553 -0.000044617 22 6 0.000021414 0.000055873 0.000021106 23 6 -0.000001072 -0.000027928 0.000008766 24 6 0.000027230 -0.000068253 0.000063578 25 6 -0.000044444 -0.000007082 -0.000014132 26 1 0.000011926 -0.000003397 -0.000052614 27 1 0.000018405 0.000020689 -0.000018722 28 9 0.000003672 -0.000007987 0.000014217 29 1 -0.000013640 -0.000010106 -0.000004736 30 1 0.000006641 -0.000018834 0.000024542 31 6 0.000162117 -0.000069146 0.000210597 32 6 0.000160719 -0.000007259 -0.000068146 33 6 -0.000286987 0.000261243 -0.000172043 34 1 0.000093892 -0.000081630 0.000041724 35 8 -0.000011864 -0.000138067 0.000136221 36 1 0.000064748 0.000020059 -0.000129912 37 6 -0.000027566 -0.000131706 0.000060107 38 6 0.000081181 0.000048496 -0.000036640 39 8 0.000010391 0.000037574 -0.000018342 40 1 0.000002541 -0.000037319 0.000052721 41 6 0.000016326 0.000003791 -0.000160166 42 6 0.000149612 -0.000040579 0.000462052 43 8 -0.000098220 0.000001350 -0.000135893 44 1 -0.000007282 0.000014665 0.000004027 45 8 -0.000125848 0.000092446 -0.000124938 46 1 0.000058258 0.000032324 -0.000040535 47 1 -0.000054798 -0.000009000 -0.000003902 48 1 -0.000058835 -0.000030709 0.000012732 49 1 -0.000060946 0.000059674 -0.000013681 50 1 0.000002955 -0.000025186 -0.000003322 51 1 0.000079541 -0.000011720 0.000003757 52 1 -0.000034558 -0.000057327 0.000017152 53 1 -0.000111597 0.000003623 -0.000009922 54 6 0.000020847 0.000162265 -0.000083168 55 1 0.000006757 0.000013828 0.000003589 56 1 0.000014924 0.000005774 0.000009830 57 1 -0.000061448 -0.000009745 -0.000040807 58 6 0.000054669 0.000067114 0.000026539 59 1 0.000000685 0.000057969 0.000030497 60 1 -0.000004722 0.000005928 0.000000458 61 1 0.000005992 0.000016347 -0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541319 RMS 0.000109697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000318938 RMS 0.000072053 Search for a local minimum. Step number 25 out of a maximum of 327 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 21 22 23 24 25 DE= -1.51D-05 DEPred=-3.36D-05 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.09D-01 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00229 0.00231 0.00295 0.00339 0.00391 Eigenvalues --- 0.00493 0.00506 0.00525 0.00741 0.00935 Eigenvalues --- 0.01006 0.01202 0.01399 0.01511 0.01540 Eigenvalues --- 0.01670 0.01878 0.02031 0.02431 0.02535 Eigenvalues --- 0.02680 0.02714 0.02737 0.02762 0.02779 Eigenvalues --- 0.02797 0.02825 0.02850 0.02869 0.02875 Eigenvalues --- 0.02886 0.02894 0.02898 0.02992 0.03230 Eigenvalues --- 0.03538 0.03896 0.03970 0.04040 0.04352 Eigenvalues --- 0.04472 0.04726 0.04790 0.04870 0.05162 Eigenvalues --- 0.05334 0.05378 0.05435 0.05528 0.05548 Eigenvalues --- 0.05655 0.05882 0.06005 0.06079 0.06398 Eigenvalues --- 0.07593 0.07618 0.07900 0.08008 0.08332 Eigenvalues --- 0.09066 0.09369 0.09701 0.11984 0.12672 Eigenvalues --- 0.13099 0.15359 0.15707 0.15818 0.15885 Eigenvalues --- 0.15929 0.15979 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16025 0.16065 0.16070 0.16105 Eigenvalues --- 0.16137 0.16274 0.16582 0.17878 0.17949 Eigenvalues --- 0.18413 0.19430 0.19894 0.20552 0.21988 Eigenvalues --- 0.22130 0.22363 0.22978 0.23525 0.23632 Eigenvalues --- 0.23881 0.24432 0.24606 0.24719 0.24911 Eigenvalues --- 0.24988 0.24999 0.25050 0.25056 0.25686 Eigenvalues --- 0.26779 0.26905 0.27764 0.27905 0.28085 Eigenvalues --- 0.28635 0.28728 0.28971 0.29823 0.30601 Eigenvalues --- 0.31062 0.31592 0.31706 0.31847 0.32006 Eigenvalues --- 0.32037 0.32039 0.32049 0.32070 0.32085 Eigenvalues --- 0.32106 0.32113 0.32129 0.32152 0.32174 Eigenvalues --- 0.32221 0.32272 0.32340 0.32369 0.32393 Eigenvalues --- 0.33190 0.33198 0.33360 0.33558 0.33692 Eigenvalues --- 0.33836 0.34299 0.34424 0.38492 0.43154 Eigenvalues --- 0.44184 0.44996 0.46383 0.46774 0.49208 Eigenvalues --- 0.50137 0.50232 0.51285 0.52191 0.53058 Eigenvalues --- 0.53324 0.54516 0.55032 0.56292 0.56354 Eigenvalues --- 0.56552 0.56920 0.57270 0.59550 0.59920 Eigenvalues --- 0.61129 0.68657 0.70710 0.72838 0.75937 Eigenvalues --- 0.78750 1.01617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.89289055D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71545 0.27385 -0.13884 0.06152 0.08802 Iteration 1 RMS(Cart)= 0.02553347 RMS(Int)= 0.00020494 Iteration 2 RMS(Cart)= 0.00036069 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87833 0.00001 0.00037 -0.00048 -0.00011 2.87822 R2 2.06432 -0.00011 -0.00041 -0.00003 -0.00043 2.06388 R3 2.91350 -0.00008 -0.00079 -0.00023 -0.00101 2.91249 R4 2.90827 0.00008 0.00074 0.00015 0.00089 2.90916 R5 2.67511 0.00032 0.00043 0.00007 0.00050 2.67561 R6 2.53874 -0.00013 -0.00021 -0.00004 -0.00025 2.53849 R7 2.68623 0.00004 -0.00040 0.00031 -0.00009 2.68614 R8 2.79371 0.00012 0.00105 -0.00036 0.00068 2.79440 R9 2.53095 0.00009 0.00043 -0.00015 0.00028 2.53124 R10 2.81398 0.00013 0.00027 -0.00007 0.00020 2.81418 R11 2.52005 0.00017 -0.00008 0.00017 0.00009 2.52014 R12 2.51702 0.00002 0.00025 -0.00008 0.00016 2.51719 R13 2.64829 -0.00013 -0.00003 -0.00019 -0.00022 2.64807 R14 3.27504 -0.00009 0.00018 -0.00072 -0.00054 3.27451 R15 2.77912 -0.00008 -0.00003 -0.00007 -0.00010 2.77902 R16 2.76844 0.00025 -0.00004 0.00070 0.00066 2.76910 R17 2.76438 0.00012 0.00009 0.00006 0.00015 2.76452 R18 3.40086 0.00004 0.00002 0.00015 0.00017 3.40104 R19 2.06510 0.00001 0.00009 -0.00015 -0.00006 2.06503 R20 2.06169 0.00001 -0.00007 0.00012 0.00005 2.06174 R21 2.05823 -0.00007 -0.00007 -0.00004 -0.00011 2.05812 R22 2.06883 0.00000 -0.00002 -0.00004 -0.00005 2.06878 R23 2.06208 0.00001 0.00002 0.00001 0.00003 2.06211 R24 2.05621 -0.00002 -0.00004 -0.00002 -0.00006 2.05615 R25 2.66080 0.00000 0.00006 -0.00001 0.00005 2.66085 R26 2.65330 0.00002 -0.00009 0.00020 0.00011 2.65341 R27 2.62887 0.00004 0.00005 0.00003 0.00007 2.62895 R28 2.05095 -0.00002 -0.00007 0.00003 -0.00003 2.05091 R29 2.62906 0.00005 0.00009 0.00001 0.00010 2.62916 R30 2.05054 -0.00001 0.00000 -0.00003 -0.00003 2.05051 R31 2.62522 0.00002 -0.00002 0.00011 0.00009 2.62531 R32 2.54840 0.00001 0.00001 0.00005 0.00007 2.54847 R33 2.63392 0.00006 0.00019 -0.00009 0.00010 2.63402 R34 2.05019 0.00000 0.00000 -0.00002 -0.00001 2.05018 R35 2.04721 0.00004 -0.00004 0.00011 0.00007 2.04728 R36 2.53149 0.00003 -0.00012 0.00005 -0.00007 2.53142 R37 2.05559 -0.00004 0.00003 -0.00009 -0.00006 2.05554 R38 2.85005 -0.00024 -0.00026 -0.00033 -0.00059 2.84947 R39 2.05896 -0.00004 0.00014 0.00010 0.00024 2.05920 R40 2.09701 -0.00004 -0.00027 0.00019 -0.00008 2.09694 R41 2.66972 -0.00005 0.00013 -0.00046 -0.00033 2.66939 R42 2.92300 -0.00004 0.00070 -0.00063 0.00006 2.92306 R43 1.84402 0.00005 0.00013 0.00000 0.00014 1.84416 R44 2.88958 -0.00005 -0.00017 0.00044 0.00027 2.88985 R45 2.07427 -0.00002 -0.00007 0.00000 -0.00007 2.07420 R46 2.07465 0.00001 0.00002 0.00005 0.00007 2.07471 R47 2.70029 0.00003 0.00011 0.00003 0.00014 2.70043 R48 2.90467 -0.00011 0.00001 -0.00039 -0.00037 2.90430 R49 2.08402 -0.00002 -0.00006 -0.00001 -0.00007 2.08396 R50 1.84500 -0.00001 0.00001 0.00005 0.00006 1.84506 R51 2.85846 -0.00015 -0.00003 -0.00034 -0.00037 2.85809 R52 2.07589 -0.00005 -0.00006 -0.00004 -0.00011 2.07578 R53 2.07017 0.00004 0.00008 -0.00005 0.00003 2.07020 R54 2.54406 -0.00002 -0.00001 -0.00005 -0.00006 2.54400 R55 2.30321 0.00000 0.00003 -0.00002 0.00001 2.30323 R56 1.84602 -0.00001 0.00002 -0.00002 0.00000 1.84602 R57 2.06975 -0.00001 -0.00025 -0.00001 -0.00027 2.06949 R58 2.07140 -0.00001 0.00001 -0.00007 -0.00006 2.07134 R59 2.07224 -0.00003 -0.00001 0.00000 -0.00001 2.07223 R60 2.07037 0.00006 -0.00001 0.00010 0.00009 2.07046 R61 2.07151 0.00000 -0.00003 -0.00001 -0.00004 2.07148 R62 2.06625 -0.00001 0.00026 0.00009 0.00034 2.06660 A1 1.88873 -0.00003 0.00092 -0.00025 0.00068 1.88941 A2 1.92163 0.00026 0.00258 0.00122 0.00380 1.92542 A3 1.93870 -0.00016 -0.00282 -0.00135 -0.00417 1.93453 A4 1.89279 0.00001 -0.00044 0.00130 0.00087 1.89366 A5 1.88630 0.00001 -0.00069 -0.00045 -0.00114 1.88516 A6 1.93418 -0.00008 0.00043 -0.00043 -0.00001 1.93417 A7 2.16733 -0.00015 -0.00042 -0.00036 -0.00076 2.16657 A8 1.98862 0.00015 0.00037 0.00008 0.00047 1.98909 A9 2.12661 0.00000 -0.00013 0.00022 0.00010 2.12671 A10 2.01399 -0.00003 0.00022 -0.00017 0.00004 2.01404 A11 2.16166 0.00023 -0.00075 0.00036 -0.00039 2.16127 A12 2.10494 -0.00020 0.00055 -0.00020 0.00035 2.10529 A13 2.12483 0.00001 -0.00015 0.00007 -0.00009 2.12475 A14 2.17187 -0.00014 0.00001 -0.00016 -0.00015 2.17172 A15 1.98631 0.00013 0.00014 0.00011 0.00025 1.98657 A16 2.05182 -0.00004 -0.00001 -0.00016 -0.00016 2.05165 A17 2.19874 0.00003 0.00004 0.00031 0.00036 2.19909 A18 2.04540 0.00011 0.00014 0.00006 0.00019 2.04559 A19 2.03864 -0.00014 -0.00017 -0.00026 -0.00044 2.03820 A20 2.04992 0.00003 0.00001 -0.00028 -0.00027 2.04966 A21 2.09145 0.00000 -0.00022 0.00015 -0.00007 2.09138 A22 2.07183 -0.00006 0.00003 0.00007 0.00010 2.07193 A23 2.05113 0.00006 -0.00015 0.00073 0.00058 2.05171 A24 1.82864 0.00000 0.00020 0.00006 0.00025 1.82889 A25 1.92962 -0.00002 0.00033 -0.00006 0.00026 1.92988 A26 1.79847 0.00014 0.00010 0.00005 0.00015 1.79862 A27 2.09512 0.00005 -0.00024 0.00027 0.00003 2.09515 A28 1.88435 -0.00013 -0.00011 -0.00055 -0.00067 1.88369 A29 1.90400 -0.00002 -0.00021 0.00020 -0.00001 1.90399 A30 1.85257 -0.00009 -0.00038 -0.00014 -0.00053 1.85204 A31 1.89000 -0.00001 -0.00018 0.00014 -0.00004 1.88996 A32 1.88779 0.00005 0.00040 -0.00009 0.00031 1.88810 A33 1.92963 0.00002 0.00009 -0.00018 -0.00008 1.92954 A34 1.94453 0.00004 -0.00020 0.00073 0.00053 1.94506 A35 1.95509 -0.00002 0.00025 -0.00046 -0.00022 1.95488 A36 1.94527 0.00003 0.00007 0.00001 0.00008 1.94535 A37 1.89339 -0.00004 -0.00016 0.00015 -0.00001 1.89337 A38 1.89070 -0.00001 -0.00010 0.00018 0.00008 1.89078 A39 1.89559 0.00002 0.00017 -0.00015 0.00003 1.89562 A40 1.91581 -0.00002 0.00000 -0.00019 -0.00018 1.91562 A41 1.92311 0.00003 0.00002 -0.00001 0.00001 1.92312 A42 2.06045 0.00010 -0.00008 0.00031 0.00023 2.06068 A43 2.15190 -0.00010 0.00015 -0.00036 -0.00021 2.15169 A44 2.07010 0.00001 -0.00005 0.00001 -0.00003 2.07007 A45 2.11185 -0.00001 -0.00002 0.00002 0.00000 2.11186 A46 2.07513 0.00002 0.00009 0.00004 0.00013 2.07526 A47 2.09619 -0.00001 -0.00007 -0.00006 -0.00013 2.09606 A48 2.07176 0.00001 0.00008 -0.00005 0.00003 2.07179 A49 2.12255 -0.00001 -0.00004 -0.00008 -0.00012 2.12243 A50 2.08887 0.00001 -0.00004 0.00013 0.00009 2.08896 A51 2.12851 0.00000 -0.00008 0.00007 -0.00001 2.12850 A52 2.07747 0.00000 0.00001 0.00002 0.00003 2.07750 A53 2.07720 0.00000 0.00007 -0.00009 -0.00002 2.07718 A54 2.07337 -0.00002 -0.00003 -0.00002 -0.00005 2.07332 A55 2.08859 0.00002 0.00005 0.00001 0.00006 2.08865 A56 2.12123 0.00000 -0.00003 0.00001 -0.00001 2.12121 A57 2.11058 0.00002 0.00009 -0.00003 0.00006 2.11063 A58 2.09384 -0.00003 -0.00018 0.00005 -0.00013 2.09370 A59 2.07866 0.00001 0.00009 -0.00002 0.00008 2.07874 A60 2.20764 0.00016 -0.00079 -0.00046 -0.00124 2.20640 A61 2.03233 -0.00009 0.00061 -0.00013 0.00048 2.03282 A62 2.04288 -0.00007 0.00020 0.00057 0.00078 2.04366 A63 2.16743 -0.00012 -0.00010 -0.00003 -0.00013 2.16730 A64 2.10843 0.00013 0.00009 -0.00034 -0.00025 2.10818 A65 2.00732 -0.00001 0.00000 0.00037 0.00038 2.00770 A66 1.87100 0.00007 0.00061 0.00051 0.00111 1.87211 A67 1.91014 0.00009 0.00066 -0.00107 -0.00040 1.90974 A68 1.93594 -0.00004 -0.00069 0.00044 -0.00026 1.93568 A69 1.92405 0.00000 -0.00057 0.00076 0.00020 1.92424 A70 1.86631 0.00003 0.00001 0.00003 0.00004 1.86635 A71 1.95425 -0.00015 -0.00002 -0.00057 -0.00059 1.95366 A72 1.85566 -0.00009 0.00068 -0.00152 -0.00083 1.85482 A73 1.97658 -0.00021 -0.00031 0.00035 0.00003 1.97661 A74 1.89410 -0.00001 -0.00052 0.00010 -0.00042 1.89369 A75 1.90973 0.00010 0.00033 -0.00018 0.00015 1.90988 A76 1.91152 0.00009 0.00026 -0.00009 0.00017 1.91170 A77 1.89132 0.00008 0.00011 -0.00001 0.00010 1.89142 A78 1.87818 -0.00003 0.00016 -0.00020 -0.00004 1.87814 A79 1.88429 -0.00003 -0.00040 0.00096 0.00056 1.88485 A80 1.95779 0.00006 0.00002 -0.00006 -0.00005 1.95774 A81 1.89690 -0.00002 -0.00004 -0.00003 -0.00007 1.89683 A82 1.92348 -0.00004 0.00009 -0.00081 -0.00072 1.92275 A83 1.90997 0.00004 0.00006 0.00055 0.00061 1.91058 A84 1.89095 -0.00001 0.00027 -0.00057 -0.00030 1.89065 A85 1.85163 0.00002 0.00006 0.00015 0.00021 1.85184 A86 1.95587 -0.00016 0.00030 -0.00115 -0.00084 1.95503 A87 1.91130 0.00005 0.00024 -0.00046 -0.00022 1.91108 A88 1.94844 0.00002 -0.00025 0.00044 0.00020 1.94864 A89 1.87807 0.00000 -0.00019 0.00014 -0.00005 1.87802 A90 1.90099 0.00011 -0.00001 0.00054 0.00054 1.90153 A91 1.86567 -0.00001 -0.00012 0.00055 0.00043 1.86611 A92 1.96411 0.00001 0.00006 -0.00005 0.00001 1.96412 A93 2.18630 -0.00014 -0.00007 -0.00037 -0.00044 2.18586 A94 2.13269 0.00014 0.00002 0.00041 0.00043 2.13313 A95 1.86266 -0.00003 0.00012 -0.00028 -0.00016 1.86251 A96 1.92629 -0.00003 0.00078 -0.00024 0.00055 1.92683 A97 1.92669 -0.00003 -0.00052 -0.00026 -0.00078 1.92591 A98 1.95137 0.00010 -0.00045 0.00055 0.00010 1.95147 A99 1.89050 0.00002 0.00024 0.00013 0.00037 1.89086 A100 1.88163 -0.00003 0.00019 -0.00032 -0.00013 1.88150 A101 1.88550 -0.00003 -0.00024 0.00015 -0.00009 1.88541 A102 1.94083 0.00002 -0.00004 0.00052 0.00048 1.94131 A103 1.91882 0.00000 0.00041 0.00000 0.00040 1.91923 A104 1.93623 0.00002 -0.00050 -0.00001 -0.00051 1.93572 A105 1.88431 0.00000 0.00007 0.00000 0.00007 1.88438 A106 1.88578 -0.00002 0.00029 -0.00027 0.00002 1.88580 A107 1.89640 -0.00001 -0.00023 -0.00025 -0.00048 1.89592 D1 -0.15037 0.00007 0.03111 0.00404 0.03516 -0.11521 D2 2.95388 0.00004 0.02743 0.00239 0.02982 2.98371 D3 1.91562 0.00020 0.03265 0.00616 0.03879 1.95442 D4 -1.26331 0.00018 0.02897 0.00450 0.03346 -1.22985 D5 -2.21834 0.00016 0.03302 0.00553 0.03855 -2.17979 D6 0.88591 0.00014 0.02934 0.00388 0.03322 0.91913 D7 1.05055 -0.00005 -0.00075 0.00134 0.00059 1.05114 D8 3.13995 -0.00007 -0.00028 0.00118 0.00090 3.14084 D9 -1.04377 -0.00005 -0.00122 0.00155 0.00032 -1.04345 D10 3.11404 0.00006 0.00162 0.00251 0.00413 3.11817 D11 -1.07975 0.00004 0.00209 0.00234 0.00444 -1.07531 D12 1.01973 0.00006 0.00115 0.00271 0.00386 1.02359 D13 -1.10131 0.00003 0.00076 0.00251 0.00326 -1.09805 D14 0.98808 0.00002 0.00123 0.00234 0.00357 0.99165 D15 3.08755 0.00003 0.00028 0.00271 0.00300 3.09055 D16 1.03133 -0.00010 0.00035 -0.00065 -0.00030 1.03103 D17 3.11722 -0.00010 0.00069 -0.00032 0.00036 3.11757 D18 -1.06793 -0.00010 0.00035 -0.00065 -0.00030 -1.06823 D19 -1.03811 0.00002 0.00126 0.00072 0.00198 -1.03613 D20 1.04778 0.00003 0.00159 0.00104 0.00264 1.05042 D21 -3.13737 0.00003 0.00125 0.00072 0.00198 -3.13539 D22 -3.10987 0.00006 0.00197 -0.00034 0.00163 -3.10823 D23 -1.02398 0.00006 0.00230 -0.00001 0.00229 -1.02169 D24 1.07406 0.00006 0.00196 -0.00034 0.00163 1.07569 D25 3.07475 -0.00002 -0.00301 -0.00314 -0.00615 3.06860 D26 0.01028 0.00003 -0.00334 -0.00294 -0.00628 0.00400 D27 -0.02667 0.00000 0.00094 -0.00136 -0.00042 -0.02708 D28 -3.09113 0.00005 0.00061 -0.00116 -0.00055 -3.09168 D29 -3.09159 -0.00003 0.00236 0.00184 0.00421 -3.08738 D30 0.01364 -0.00006 -0.00122 0.00022 -0.00101 0.01263 D31 0.03314 0.00003 0.00042 0.00056 0.00098 0.03412 D32 -3.08745 -0.00002 0.00052 -0.00081 -0.00029 -3.08774 D33 3.10032 0.00001 0.00068 0.00039 0.00107 3.10139 D34 -0.02026 -0.00004 0.00078 -0.00098 -0.00020 -0.02047 D35 -0.88058 0.00003 -0.00944 0.00204 -0.00740 -0.88799 D36 2.28976 0.00001 -0.01140 0.00301 -0.00839 2.28138 D37 2.34197 0.00007 -0.00977 0.00225 -0.00752 2.33444 D38 -0.77087 0.00005 -0.01173 0.00322 -0.00851 -0.77937 D39 -0.02613 -0.00002 -0.00142 0.00133 -0.00009 -0.02623 D40 3.09652 0.00003 -0.00151 0.00256 0.00105 3.09758 D41 2.49514 0.00003 0.00108 0.00071 0.00179 2.49693 D42 -0.68840 0.00002 0.00197 -0.00052 0.00144 -0.68695 D43 -0.62693 -0.00002 0.00117 -0.00057 0.00060 -0.62632 D44 2.47272 -0.00003 0.00206 -0.00180 0.00026 2.47298 D45 0.01175 -0.00005 0.00119 -0.00274 -0.00155 0.01020 D46 3.12159 0.00015 0.00152 0.00157 0.00310 3.12469 D47 -0.00545 0.00008 0.00014 0.00197 0.00210 -0.00335 D48 -3.11540 -0.00011 -0.00020 -0.00234 -0.00254 -3.11794 D49 0.41437 -0.00013 -0.00131 -0.00169 -0.00300 0.41136 D50 -3.12651 -0.00012 -0.00230 0.00111 -0.00119 -3.12770 D51 -2.75601 0.00005 -0.00100 0.00223 0.00122 -2.75479 D52 -0.01371 0.00006 -0.00199 0.00503 0.00304 -0.01067 D53 3.00928 0.00000 -0.00113 0.00110 -0.00003 3.00925 D54 0.72843 -0.00004 -0.00119 0.00077 -0.00042 0.72801 D55 -1.30406 -0.00009 -0.00114 0.00054 -0.00061 -1.30467 D56 0.26234 0.00002 -0.00020 -0.00152 -0.00171 0.26062 D57 -2.01851 -0.00003 -0.00026 -0.00185 -0.00211 -2.02062 D58 2.23218 -0.00008 -0.00021 -0.00208 -0.00229 2.22989 D59 -1.13527 -0.00001 0.00169 -0.00125 0.00045 -1.13482 D60 0.95094 0.00000 0.00185 -0.00132 0.00052 0.95146 D61 3.03844 0.00000 0.00171 -0.00114 0.00057 3.03901 D62 1.61622 -0.00001 0.00071 0.00136 0.00207 1.61830 D63 -2.58076 0.00000 0.00087 0.00128 0.00215 -2.57861 D64 -0.49326 0.00000 0.00073 0.00146 0.00220 -0.49106 D65 -3.13239 0.00004 -0.00243 0.00555 0.00312 -3.12927 D66 -1.06012 0.00001 -0.00261 0.00534 0.00272 -1.05740 D67 1.06219 0.00001 -0.00219 0.00481 0.00263 1.06482 D68 -1.20371 0.00005 -0.00221 0.00543 0.00322 -1.20049 D69 0.86856 0.00002 -0.00240 0.00522 0.00283 0.87139 D70 2.99087 0.00002 -0.00197 0.00470 0.00273 2.99360 D71 1.10014 0.00000 -0.00276 0.00551 0.00275 1.10289 D72 -3.11077 -0.00003 -0.00295 0.00530 0.00235 -3.10842 D73 -0.98846 -0.00003 -0.00252 0.00477 0.00225 -0.98620 D74 3.12255 -0.00002 0.00081 -0.00131 -0.00050 3.12205 D75 -0.02391 0.00000 0.00092 -0.00105 -0.00013 -0.02404 D76 0.02089 -0.00001 -0.00004 -0.00013 -0.00017 0.02072 D77 -3.12558 0.00001 0.00008 0.00013 0.00020 -3.12537 D78 -3.10772 0.00002 -0.00081 0.00130 0.00048 -3.10724 D79 0.01778 0.00002 -0.00093 0.00155 0.00063 0.01841 D80 -0.00829 0.00001 0.00008 0.00007 0.00015 -0.00814 D81 3.11721 0.00001 -0.00004 0.00032 0.00029 3.11750 D82 -0.01724 0.00000 -0.00002 -0.00001 -0.00003 -0.01727 D83 3.12310 0.00001 0.00019 0.00027 0.00047 3.12356 D84 3.12929 -0.00002 -0.00014 -0.00027 -0.00041 3.12888 D85 -0.01357 0.00000 0.00007 0.00001 0.00009 -0.01348 D86 0.00082 0.00001 0.00004 0.00022 0.00026 0.00109 D87 -3.13705 0.00001 -0.00004 0.00023 0.00019 -3.13686 D88 -3.13953 -0.00001 -0.00016 -0.00006 -0.00023 -3.13976 D89 0.00577 -0.00001 -0.00025 -0.00004 -0.00029 0.00548 D90 0.01143 -0.00001 -0.00001 -0.00028 -0.00028 0.01114 D91 -3.12766 -0.00002 -0.00028 -0.00040 -0.00068 -3.12834 D92 -3.13388 0.00000 0.00008 -0.00030 -0.00022 -3.13409 D93 0.01022 -0.00002 -0.00019 -0.00042 -0.00061 0.00961 D94 -0.00749 0.00000 -0.00006 0.00013 0.00008 -0.00742 D95 -3.13313 -0.00001 0.00006 -0.00013 -0.00006 -3.13319 D96 3.13155 0.00001 0.00022 0.00026 0.00048 3.13203 D97 0.00591 0.00001 0.00034 0.00000 0.00034 0.00625 D98 3.12734 -0.00003 -0.00081 0.00018 -0.00063 3.12671 D99 -0.01771 -0.00005 -0.00200 0.00089 -0.00111 -0.01882 D100 -0.04316 -0.00001 0.00116 -0.00081 0.00036 -0.04281 D101 3.09497 -0.00003 -0.00003 -0.00010 -0.00012 3.09485 D102 -2.11598 -0.00006 -0.00792 -0.00026 -0.00818 -2.12416 D103 -0.02929 0.00004 -0.00787 0.00035 -0.00752 -0.03681 D104 2.13554 -0.00011 -0.00791 -0.00083 -0.00873 2.12680 D105 1.02888 -0.00003 -0.00679 -0.00093 -0.00772 1.02116 D106 3.11558 0.00006 -0.00674 -0.00032 -0.00707 3.10851 D107 -1.00278 -0.00009 -0.00678 -0.00150 -0.00828 -1.01106 D108 2.89437 0.00000 -0.00286 0.00284 -0.00002 2.89435 D109 -1.33508 0.00014 -0.00205 0.00327 0.00121 -1.33386 D110 0.74032 0.00008 -0.00243 0.00344 0.00101 0.74133 D111 2.95005 0.00009 0.00396 0.00139 0.00535 2.95540 D112 -1.20665 0.00005 0.00372 0.00158 0.00530 -1.20135 D113 0.83817 0.00006 0.00380 0.00130 0.00509 0.84327 D114 0.91549 0.00001 0.00360 0.00053 0.00414 0.91963 D115 3.04198 -0.00003 0.00336 0.00073 0.00408 3.04607 D116 -1.19638 -0.00002 0.00344 0.00044 0.00388 -1.19250 D117 -1.19370 0.00007 0.00431 -0.00008 0.00423 -1.18947 D118 0.93279 0.00003 0.00407 0.00011 0.00417 0.93696 D119 2.97762 0.00004 0.00414 -0.00018 0.00397 2.98158 D120 1.04447 -0.00004 0.00200 -0.00064 0.00136 1.04583 D121 -3.11611 -0.00007 0.00185 -0.00105 0.00081 -3.11530 D122 -1.02566 -0.00006 0.00217 -0.00182 0.00036 -1.02531 D123 -1.07224 0.00006 0.00269 -0.00094 0.00175 -1.07049 D124 1.05037 0.00003 0.00254 -0.00135 0.00119 1.05156 D125 3.14081 0.00004 0.00286 -0.00212 0.00074 3.14156 D126 -3.11648 0.00001 0.00229 -0.00065 0.00165 -3.11483 D127 -0.99387 -0.00003 0.00214 -0.00105 0.00109 -0.99278 D128 1.09657 -0.00001 0.00247 -0.00182 0.00064 1.09722 D129 -3.09013 -0.00002 0.00081 -0.00473 -0.00392 -3.09406 D130 1.04934 -0.00005 0.00099 -0.00477 -0.00378 1.04556 D131 -1.02836 -0.00004 0.00057 -0.00391 -0.00334 -1.03170 D132 -3.13767 0.00006 0.00228 -0.00278 -0.00051 -3.13818 D133 -1.05496 -0.00002 0.00239 -0.00364 -0.00125 -1.05621 D134 1.00767 0.00002 0.00224 -0.00298 -0.00074 1.00693 D135 -1.03766 0.00003 0.00184 -0.00217 -0.00033 -1.03798 D136 1.04505 -0.00004 0.00195 -0.00302 -0.00107 1.04398 D137 3.10769 -0.00001 0.00181 -0.00236 -0.00056 3.10713 D138 1.05160 0.00005 0.00213 -0.00233 -0.00020 1.05141 D139 3.13431 -0.00002 0.00224 -0.00319 -0.00094 3.13337 D140 -1.08624 0.00001 0.00210 -0.00253 -0.00043 -1.08667 D141 -2.83714 0.00008 0.00162 0.00007 0.00169 -2.83546 D142 0.31816 -0.00008 -0.00044 0.00125 0.00081 0.31898 D143 1.34392 0.00012 0.00126 0.00125 0.00251 1.34643 D144 -1.78396 -0.00004 -0.00080 0.00243 0.00163 -1.78233 D145 -0.67256 0.00008 0.00151 0.00024 0.00175 -0.67082 D146 2.48275 -0.00009 -0.00055 0.00142 0.00087 2.48362 D147 -3.10794 -0.00007 -0.00101 0.00076 -0.00025 -3.10819 D148 0.02042 0.00008 0.00098 -0.00038 0.00059 0.02101 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.143628 0.001800 NO RMS Displacement 0.025540 0.001200 NO Predicted change in Energy=-1.355279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.625794 -3.327375 0.665628 2 6 0 1.300347 -2.005964 0.321173 3 6 0 0.656454 -0.746317 0.379386 4 6 0 1.486110 0.375536 0.108059 5 7 0 2.777287 0.234309 -0.219210 6 6 0 3.273211 -1.003182 -0.253283 7 7 0 2.599027 -2.124031 -0.001288 8 7 0 4.619184 -1.144143 -0.616765 9 16 0 5.712128 0.184087 -0.407349 10 8 0 7.035350 -0.369545 -0.707038 11 8 0 5.470205 0.852228 0.871402 12 6 0 5.260767 1.297122 -1.747696 13 1 0 5.933999 2.154348 -1.669814 14 1 0 5.413935 0.774400 -2.693019 15 1 0 4.221849 1.592841 -1.608550 16 6 0 5.195496 -2.495520 -0.682322 17 1 0 5.219888 -2.968846 0.304515 18 1 0 4.577345 -3.103439 -1.344956 19 1 0 6.206070 -2.417793 -1.078043 20 6 0 1.035052 1.793029 0.178581 21 6 0 1.941635 2.753241 0.667190 22 6 0 1.592264 4.097997 0.737566 23 6 0 0.331241 4.484849 0.295002 24 6 0 -0.583175 3.569521 -0.211008 25 6 0 -0.226716 2.222994 -0.262590 26 1 0 -0.932948 1.505937 -0.663538 27 1 0 -1.551993 3.913720 -0.557333 28 9 0 -0.012283 5.787570 0.355085 29 1 0 2.277071 4.843798 1.127732 30 1 0 2.923803 2.428247 0.995206 31 6 0 -0.752499 -0.560003 0.787774 32 6 0 -1.814372 -1.217841 0.303913 33 6 0 -3.231204 -0.999616 0.771508 34 1 0 -3.609951 -1.974970 1.141053 35 8 0 -3.240369 -0.045235 1.812884 36 1 0 -4.170005 0.230465 1.922982 37 6 0 -4.142376 -0.579209 -0.405638 38 6 0 -5.630251 -0.594526 -0.052692 39 8 0 -5.837253 0.318444 1.026982 40 1 0 -6.783665 0.254263 1.258221 41 6 0 -6.514182 -0.209022 -1.249389 42 6 0 -7.984514 -0.220693 -0.895201 43 8 0 -8.776919 -0.260616 -1.982782 44 1 0 -9.698546 -0.234018 -1.660020 45 8 0 -8.435597 -0.184574 0.236493 46 1 0 -6.260291 0.807130 -1.580418 47 1 0 -6.348968 -0.873533 -2.104522 48 1 0 -5.906548 -1.612592 0.268753 49 1 0 -3.852035 0.429050 -0.727946 50 1 0 -3.980782 -1.258226 -1.253098 51 1 0 -1.697664 -1.965055 -0.480598 52 1 0 -0.942897 0.204456 1.537800 53 1 0 -0.367043 -3.110590 1.065741 54 6 0 0.464862 -4.191996 -0.600032 55 1 0 1.443442 -4.408431 -1.041437 56 1 0 -0.019869 -5.143431 -0.352526 57 1 0 -0.142941 -3.689641 -1.362064 58 6 0 1.420245 -4.082404 1.746700 59 1 0 1.509672 -3.486763 2.661929 60 1 0 0.909731 -5.018513 2.001026 61 1 0 2.428885 -4.318619 1.396270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1762887 0.0516184 0.0424594 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.2756680318 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001395 0.000174 -0.001249 Ang= -0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77235364 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000021301 -0.000116747 0.000000713 2 6 -0.000026895 -0.000008644 0.000009742 3 6 0.000084782 0.000078533 -0.000039155 4 6 -0.000026929 0.000032218 -0.000005952 5 7 0.000055835 -0.000061869 0.000025122 6 6 -0.000107451 0.000130250 -0.000096290 7 7 0.000073070 -0.000086923 -0.000019964 8 7 -0.000048957 0.000060310 -0.000028628 9 16 -0.000086580 -0.000044900 -0.000037178 10 8 0.000128609 -0.000033193 -0.000001594 11 8 0.000004420 0.000009447 -0.000007491 12 6 0.000038264 -0.000016745 0.000006730 13 1 -0.000026233 0.000011943 0.000017355 14 1 -0.000002799 0.000007333 -0.000000697 15 1 -0.000028637 -0.000006441 0.000017146 16 6 0.000034016 -0.000020345 0.000014716 17 1 0.000001501 0.000011270 0.000010156 18 1 0.000008034 -0.000008163 0.000006052 19 1 0.000002034 0.000006980 0.000028286 20 6 0.000069390 0.000027445 0.000071580 21 6 0.000005390 -0.000017188 -0.000040390 22 6 0.000026160 -0.000003092 -0.000004325 23 6 -0.000001529 -0.000016217 -0.000006134 24 6 -0.000007527 -0.000001091 0.000047230 25 6 -0.000044466 0.000017948 -0.000010833 26 1 -0.000009578 0.000010647 -0.000006205 27 1 0.000007681 0.000003906 -0.000005023 28 9 -0.000008390 0.000001224 -0.000011515 29 1 0.000000687 -0.000000366 0.000004609 30 1 -0.000000365 -0.000004918 0.000004916 31 6 -0.000038664 -0.000053332 0.000132675 32 6 0.000029973 -0.000029448 -0.000103115 33 6 -0.000202604 0.000144654 -0.000104051 34 1 0.000026917 -0.000044492 0.000017451 35 8 0.000127583 -0.000077374 0.000074659 36 1 0.000081383 0.000115558 0.000057523 37 6 0.000003014 -0.000117527 0.000050084 38 6 0.000023093 0.000004500 0.000022186 39 8 -0.000143673 0.000094667 -0.000005136 40 1 -0.000021344 0.000001094 -0.000063305 41 6 -0.000030077 -0.000005175 -0.000135623 42 6 0.000032605 -0.000142687 0.000353293 43 8 0.000003854 0.000077299 -0.000125742 44 1 0.000008033 -0.000022522 -0.000003700 45 8 0.000035843 -0.000022199 -0.000102824 46 1 0.000018726 -0.000007594 -0.000008276 47 1 -0.000012262 -0.000017047 0.000012326 48 1 -0.000027267 0.000046997 -0.000008370 49 1 -0.000002026 0.000026145 0.000000772 50 1 0.000019247 -0.000002342 -0.000014000 51 1 -0.000018293 -0.000017674 -0.000015541 52 1 0.000010392 -0.000052892 0.000009252 53 1 -0.000186386 0.000024560 -0.000025111 54 6 0.000065982 0.000067517 0.000022959 55 1 -0.000014521 0.000027858 0.000009510 56 1 -0.000003371 -0.000011363 0.000001728 57 1 0.000083895 -0.000064916 0.000012814 58 6 -0.000068993 0.000090452 -0.000041824 59 1 0.000038593 0.000017193 0.000023286 60 1 0.000005754 0.000019329 -0.000013739 61 1 0.000019757 -0.000031847 0.000026861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353293 RMS 0.000059694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000262181 RMS 0.000048382 Search for a local minimum. Step number 26 out of a maximum of 327 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 20 21 22 23 24 25 26 DE= -1.34D-05 DEPred=-1.36D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 1.9549D+00 2.7894D-01 Trust test= 9.92D-01 RLast= 9.30D-02 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00234 0.00290 0.00360 0.00441 Eigenvalues --- 0.00481 0.00499 0.00515 0.00745 0.00927 Eigenvalues --- 0.00997 0.01205 0.01360 0.01436 0.01560 Eigenvalues --- 0.01692 0.01865 0.02043 0.02431 0.02613 Eigenvalues --- 0.02672 0.02728 0.02737 0.02742 0.02783 Eigenvalues --- 0.02798 0.02826 0.02852 0.02869 0.02882 Eigenvalues --- 0.02886 0.02896 0.02904 0.03003 0.03242 Eigenvalues --- 0.03533 0.03899 0.04052 0.04055 0.04402 Eigenvalues --- 0.04430 0.04792 0.04870 0.05127 0.05287 Eigenvalues --- 0.05338 0.05401 0.05437 0.05528 0.05540 Eigenvalues --- 0.05671 0.05747 0.06068 0.06105 0.06381 Eigenvalues --- 0.07595 0.07653 0.07899 0.07984 0.08336 Eigenvalues --- 0.09067 0.09382 0.09735 0.11969 0.12676 Eigenvalues --- 0.13225 0.15232 0.15531 0.15810 0.15899 Eigenvalues --- 0.15928 0.15984 0.15995 0.15999 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16032 0.16043 0.16061 0.16077 0.16115 Eigenvalues --- 0.16143 0.16162 0.17033 0.17897 0.18356 Eigenvalues --- 0.18595 0.19518 0.19896 0.20707 0.21990 Eigenvalues --- 0.22140 0.22388 0.22979 0.23580 0.23707 Eigenvalues --- 0.23884 0.24458 0.24570 0.24757 0.24904 Eigenvalues --- 0.24998 0.25008 0.25066 0.25141 0.25605 Eigenvalues --- 0.26815 0.26932 0.27764 0.27943 0.28139 Eigenvalues --- 0.28675 0.28774 0.28986 0.29953 0.30689 Eigenvalues --- 0.30917 0.31618 0.31800 0.31851 0.32007 Eigenvalues --- 0.32039 0.32049 0.32061 0.32070 0.32093 Eigenvalues --- 0.32107 0.32121 0.32128 0.32168 0.32179 Eigenvalues --- 0.32270 0.32288 0.32344 0.32375 0.32401 Eigenvalues --- 0.33190 0.33197 0.33363 0.33549 0.33724 Eigenvalues --- 0.34185 0.34395 0.34562 0.38510 0.43165 Eigenvalues --- 0.44484 0.45211 0.46436 0.46814 0.49375 Eigenvalues --- 0.50173 0.50329 0.51436 0.52749 0.53080 Eigenvalues --- 0.53717 0.54517 0.55057 0.56283 0.56387 Eigenvalues --- 0.56566 0.56974 0.57273 0.59551 0.59945 Eigenvalues --- 0.61152 0.68735 0.70655 0.72920 0.75909 Eigenvalues --- 0.78671 1.01623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.86431533D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79541 0.28152 -0.05984 -0.02659 0.00950 Iteration 1 RMS(Cart)= 0.00822262 RMS(Int)= 0.00001786 Iteration 2 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87822 -0.00002 0.00003 -0.00003 0.00000 2.87822 R2 2.06388 -0.00018 0.00014 -0.00042 -0.00028 2.06361 R3 2.91249 -0.00008 0.00021 -0.00032 -0.00011 2.91237 R4 2.90916 0.00008 -0.00021 0.00031 0.00010 2.90926 R5 2.67561 0.00003 -0.00004 0.00030 0.00026 2.67587 R6 2.53849 -0.00007 0.00008 -0.00013 -0.00005 2.53844 R7 2.68614 0.00002 0.00010 0.00016 0.00026 2.68640 R8 2.79440 -0.00006 -0.00014 -0.00010 -0.00023 2.79416 R9 2.53124 0.00001 -0.00005 0.00001 -0.00004 2.53119 R10 2.81418 0.00005 -0.00002 0.00015 0.00013 2.81431 R11 2.52014 0.00008 0.00001 0.00018 0.00019 2.52032 R12 2.51719 -0.00003 -0.00004 -0.00004 -0.00008 2.51711 R13 2.64807 -0.00002 0.00003 -0.00022 -0.00019 2.64788 R14 3.27451 -0.00004 0.00005 -0.00036 -0.00031 3.27420 R15 2.77902 -0.00007 0.00000 -0.00020 -0.00020 2.77882 R16 2.76910 -0.00013 -0.00025 0.00007 -0.00019 2.76892 R17 2.76452 0.00001 -0.00010 0.00016 0.00006 2.76458 R18 3.40104 0.00002 0.00000 0.00017 0.00017 3.40121 R19 2.06503 0.00003 0.00002 0.00004 0.00006 2.06509 R20 2.06174 0.00000 -0.00002 0.00001 -0.00001 2.06173 R21 2.05812 -0.00003 0.00001 -0.00010 -0.00008 2.05804 R22 2.06878 0.00000 0.00001 0.00000 0.00001 2.06879 R23 2.06211 0.00000 0.00001 0.00003 0.00004 2.06214 R24 2.05615 0.00001 0.00001 -0.00001 0.00000 2.05615 R25 2.66085 -0.00004 0.00000 -0.00004 -0.00004 2.66081 R26 2.65341 -0.00005 0.00001 -0.00002 0.00000 2.65340 R27 2.62895 0.00001 -0.00001 0.00002 0.00000 2.62895 R28 2.05091 0.00000 0.00000 -0.00002 -0.00002 2.05089 R29 2.62916 -0.00002 -0.00002 0.00003 0.00001 2.62917 R30 2.05051 0.00000 0.00001 0.00000 0.00000 2.05052 R31 2.62531 -0.00003 -0.00001 -0.00001 -0.00002 2.62529 R32 2.54847 -0.00001 0.00001 0.00002 0.00003 2.54850 R33 2.63402 0.00002 -0.00001 0.00006 0.00005 2.63407 R34 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R35 2.04728 0.00000 -0.00003 0.00007 0.00004 2.04731 R36 2.53142 0.00003 0.00004 0.00007 0.00011 2.53153 R37 2.05554 -0.00002 -0.00003 -0.00014 -0.00017 2.05537 R38 2.84947 -0.00006 0.00007 -0.00047 -0.00040 2.84906 R39 2.05920 0.00003 -0.00003 0.00008 0.00005 2.05925 R40 2.09694 -0.00002 0.00002 -0.00010 -0.00008 2.09686 R41 2.66939 0.00020 0.00003 0.00019 0.00022 2.66962 R42 2.92306 0.00005 -0.00004 0.00026 0.00022 2.92328 R43 1.84416 0.00005 0.00000 0.00013 0.00014 1.84430 R44 2.88985 -0.00009 -0.00005 -0.00010 -0.00015 2.88970 R45 2.07420 0.00000 0.00000 -0.00004 -0.00004 2.07416 R46 2.07471 0.00000 0.00002 0.00004 0.00005 2.07477 R47 2.70043 -0.00007 -0.00003 -0.00005 -0.00009 2.70034 R48 2.90430 0.00015 0.00011 0.00022 0.00033 2.90463 R49 2.08396 0.00001 0.00000 -0.00001 -0.00001 2.08395 R50 1.84506 0.00000 0.00001 0.00002 0.00003 1.84509 R51 2.85809 0.00006 0.00009 0.00002 0.00011 2.85820 R52 2.07578 -0.00001 0.00001 -0.00005 -0.00004 2.07574 R53 2.07020 0.00001 -0.00001 0.00004 0.00003 2.07023 R54 2.54400 -0.00004 0.00001 -0.00009 -0.00008 2.54392 R55 2.30323 0.00003 0.00000 0.00003 0.00003 2.30326 R56 1.84602 0.00001 0.00001 0.00002 0.00002 1.84604 R57 2.06949 0.00001 0.00005 0.00003 0.00009 2.06957 R58 2.07134 0.00000 0.00001 -0.00002 -0.00001 2.07133 R59 2.07223 0.00009 -0.00001 0.00016 0.00015 2.07237 R60 2.07046 0.00004 -0.00004 0.00012 0.00008 2.07054 R61 2.07148 0.00002 0.00000 0.00003 0.00003 2.07151 R62 2.06660 -0.00002 -0.00002 -0.00002 -0.00004 2.06656 A1 1.88941 0.00005 -0.00012 0.00004 -0.00008 1.88933 A2 1.92542 0.00001 -0.00064 0.00107 0.00043 1.92585 A3 1.93453 -0.00009 0.00079 -0.00066 0.00012 1.93466 A4 1.89366 -0.00007 -0.00012 -0.00003 -0.00015 1.89351 A5 1.88516 -0.00001 0.00027 -0.00048 -0.00021 1.88495 A6 1.93417 0.00011 -0.00017 0.00004 -0.00013 1.93404 A7 2.16657 0.00010 0.00009 -0.00005 0.00004 2.16661 A8 1.98909 -0.00013 -0.00007 -0.00001 -0.00008 1.98901 A9 2.12671 0.00003 0.00001 0.00004 0.00005 2.12677 A10 2.01404 -0.00002 -0.00006 -0.00012 -0.00018 2.01386 A11 2.16127 0.00000 0.00011 0.00045 0.00056 2.16183 A12 2.10529 0.00003 -0.00004 -0.00023 -0.00027 2.10502 A13 2.12475 -0.00002 0.00001 0.00003 0.00004 2.12478 A14 2.17172 0.00001 0.00017 -0.00012 0.00004 2.17177 A15 1.98657 0.00001 -0.00018 0.00011 -0.00007 1.98650 A16 2.05165 0.00002 0.00008 -0.00002 0.00006 2.05171 A17 2.19909 -0.00004 -0.00009 0.00001 -0.00009 2.19900 A18 2.04559 0.00002 -0.00002 0.00003 0.00001 2.04561 A19 2.03820 0.00002 0.00009 -0.00001 0.00008 2.03828 A20 2.04966 0.00003 0.00006 0.00004 0.00010 2.04976 A21 2.09138 0.00004 0.00004 0.00006 0.00010 2.09147 A22 2.07193 -0.00001 -0.00002 0.00011 0.00009 2.07202 A23 2.05171 -0.00003 -0.00010 0.00022 0.00012 2.05183 A24 1.82889 -0.00006 -0.00002 -0.00008 -0.00010 1.82880 A25 1.92988 -0.00003 -0.00012 0.00007 -0.00005 1.92983 A26 1.79862 0.00013 0.00002 0.00043 0.00045 1.79907 A27 2.09515 0.00002 -0.00001 0.00004 0.00003 2.09518 A28 1.88369 -0.00004 0.00012 -0.00048 -0.00035 1.88333 A29 1.90399 -0.00001 0.00001 0.00008 0.00009 1.90408 A30 1.85204 -0.00002 0.00014 -0.00033 -0.00019 1.85185 A31 1.88996 -0.00001 -0.00008 -0.00017 -0.00025 1.88971 A32 1.88810 0.00004 -0.00006 0.00035 0.00029 1.88838 A33 1.92954 0.00000 0.00002 -0.00010 -0.00008 1.92946 A34 1.94506 0.00000 -0.00003 0.00030 0.00027 1.94533 A35 1.95488 -0.00001 0.00001 -0.00006 -0.00005 1.95483 A36 1.94535 0.00000 -0.00001 0.00005 0.00005 1.94540 A37 1.89337 -0.00001 -0.00002 -0.00011 -0.00012 1.89325 A38 1.89078 -0.00004 -0.00001 -0.00012 -0.00013 1.89065 A39 1.89562 0.00002 -0.00002 0.00012 0.00010 1.89572 A40 1.91562 0.00001 0.00005 -0.00007 -0.00002 1.91560 A41 1.92312 0.00002 0.00000 0.00013 0.00013 1.92325 A42 2.06068 0.00001 -0.00006 0.00019 0.00013 2.06081 A43 2.15169 -0.00001 0.00011 -0.00021 -0.00010 2.15159 A44 2.07007 0.00001 -0.00005 -0.00001 -0.00006 2.07001 A45 2.11186 0.00000 0.00004 -0.00001 0.00003 2.11188 A46 2.07526 0.00000 -0.00006 0.00006 0.00000 2.07527 A47 2.09606 0.00000 0.00002 -0.00005 -0.00003 2.09603 A48 2.07179 0.00000 -0.00001 0.00003 0.00002 2.07181 A49 2.12243 0.00000 0.00003 -0.00005 -0.00002 2.12241 A50 2.08896 0.00000 -0.00002 0.00002 0.00000 2.08896 A51 2.12850 0.00000 -0.00001 0.00000 -0.00001 2.12849 A52 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A53 2.07718 0.00001 0.00001 0.00000 0.00001 2.07719 A54 2.07332 -0.00001 0.00002 -0.00006 -0.00004 2.07328 A55 2.08865 0.00001 -0.00002 0.00007 0.00005 2.08869 A56 2.12121 0.00000 0.00000 -0.00001 0.00000 2.12121 A57 2.11063 0.00001 0.00001 0.00005 0.00007 2.11070 A58 2.09370 -0.00002 0.00003 -0.00012 -0.00009 2.09361 A59 2.07874 0.00001 -0.00004 0.00007 0.00002 2.07877 A60 2.20640 -0.00013 0.00014 -0.00033 -0.00019 2.20621 A61 2.03282 0.00009 -0.00011 0.00017 0.00006 2.03287 A62 2.04366 0.00004 -0.00004 0.00018 0.00014 2.04380 A63 2.16730 0.00002 0.00009 -0.00010 -0.00001 2.16729 A64 2.10818 -0.00001 -0.00004 0.00007 0.00003 2.10821 A65 2.00770 -0.00001 -0.00005 0.00002 -0.00002 2.00767 A66 1.87211 0.00001 -0.00022 0.00058 0.00036 1.87247 A67 1.90974 0.00007 0.00012 0.00029 0.00041 1.91015 A68 1.93568 -0.00006 0.00008 -0.00044 -0.00036 1.93532 A69 1.92424 0.00001 -0.00010 0.00013 0.00003 1.92427 A70 1.86635 -0.00001 0.00000 -0.00031 -0.00031 1.86604 A71 1.95366 -0.00003 0.00012 -0.00024 -0.00012 1.95354 A72 1.85482 0.00026 0.00008 0.00079 0.00087 1.85570 A73 1.97661 -0.00014 -0.00002 -0.00044 -0.00047 1.97614 A74 1.89369 0.00000 0.00014 -0.00025 -0.00012 1.89357 A75 1.90988 0.00007 0.00003 0.00038 0.00042 1.91030 A76 1.91170 0.00007 0.00003 0.00053 0.00057 1.91226 A77 1.89142 0.00001 -0.00017 -0.00031 -0.00048 1.89094 A78 1.87814 -0.00001 -0.00002 0.00013 0.00011 1.87825 A79 1.88485 -0.00012 -0.00002 -0.00022 -0.00025 1.88460 A80 1.95774 -0.00003 -0.00008 -0.00025 -0.00033 1.95741 A81 1.89683 0.00001 -0.00002 -0.00034 -0.00036 1.89647 A82 1.92275 0.00016 0.00014 0.00044 0.00058 1.92333 A83 1.91058 -0.00004 -0.00014 0.00009 -0.00005 1.91053 A84 1.89065 0.00001 0.00012 0.00028 0.00040 1.89105 A85 1.85184 -0.00008 -0.00001 -0.00027 -0.00029 1.85155 A86 1.95503 0.00023 0.00022 0.00058 0.00080 1.95583 A87 1.91108 -0.00003 0.00005 -0.00014 -0.00009 1.91099 A88 1.94864 -0.00007 -0.00009 -0.00018 -0.00027 1.94836 A89 1.87802 -0.00010 0.00004 -0.00024 -0.00019 1.87782 A90 1.90153 -0.00006 -0.00017 0.00001 -0.00016 1.90136 A91 1.86611 0.00002 -0.00006 -0.00005 -0.00011 1.86599 A92 1.96412 0.00002 0.00000 0.00007 0.00007 1.96419 A93 2.18586 0.00006 0.00008 0.00005 0.00013 2.18599 A94 2.13313 -0.00008 -0.00009 -0.00009 -0.00019 2.13294 A95 1.86251 0.00004 0.00006 0.00012 0.00018 1.86269 A96 1.92683 -0.00003 -0.00010 -0.00023 -0.00033 1.92651 A97 1.92591 0.00002 0.00011 -0.00008 0.00003 1.92594 A98 1.95147 -0.00003 0.00008 0.00030 0.00038 1.95186 A99 1.89086 0.00001 -0.00008 0.00004 -0.00004 1.89083 A100 1.88150 0.00004 -0.00007 0.00011 0.00004 1.88154 A101 1.88541 -0.00001 0.00004 -0.00014 -0.00010 1.88531 A102 1.94131 -0.00003 -0.00002 0.00003 0.00002 1.94133 A103 1.91923 0.00004 -0.00010 0.00020 0.00010 1.91932 A104 1.93572 -0.00006 0.00015 -0.00021 -0.00006 1.93566 A105 1.88438 0.00000 -0.00002 -0.00001 -0.00003 1.88435 A106 1.88580 0.00004 -0.00006 -0.00006 -0.00012 1.88568 A107 1.89592 0.00002 0.00005 0.00004 0.00009 1.89602 D1 -0.11521 -0.00005 -0.00826 -0.00044 -0.00871 -0.12392 D2 2.98371 -0.00004 -0.00747 -0.00084 -0.00831 2.97540 D3 1.95442 -0.00009 -0.00885 0.00016 -0.00869 1.94573 D4 -1.22985 -0.00009 -0.00805 -0.00024 -0.00829 -1.23814 D5 -2.17979 -0.00001 -0.00897 0.00050 -0.00847 -2.18826 D6 0.91913 -0.00001 -0.00817 0.00010 -0.00807 0.91105 D7 1.05114 -0.00003 -0.00053 -0.00208 -0.00262 1.04852 D8 3.14084 -0.00002 -0.00062 -0.00223 -0.00285 3.13799 D9 -1.04345 -0.00004 -0.00044 -0.00226 -0.00270 -1.04615 D10 3.11817 0.00000 -0.00112 -0.00144 -0.00256 3.11562 D11 -1.07531 0.00000 -0.00121 -0.00158 -0.00279 -1.07810 D12 1.02359 -0.00002 -0.00103 -0.00162 -0.00264 1.02095 D13 -1.09805 0.00001 -0.00097 -0.00201 -0.00298 -1.10103 D14 0.99165 0.00002 -0.00106 -0.00216 -0.00322 0.98843 D15 3.09055 0.00000 -0.00088 -0.00219 -0.00307 3.08748 D16 1.03103 -0.00001 0.00009 -0.00059 -0.00051 1.03052 D17 3.11757 -0.00001 -0.00002 -0.00045 -0.00047 3.11710 D18 -1.06823 0.00000 0.00007 -0.00041 -0.00033 -1.06856 D19 -1.03613 -0.00001 -0.00038 0.00003 -0.00035 -1.03648 D20 1.05042 -0.00001 -0.00049 0.00017 -0.00031 1.05010 D21 -3.13539 0.00000 -0.00040 0.00022 -0.00017 -3.13556 D22 -3.10823 0.00001 -0.00030 0.00034 0.00004 -3.10820 D23 -1.02169 0.00001 -0.00040 0.00048 0.00007 -1.02162 D24 1.07569 0.00003 -0.00031 0.00053 0.00021 1.07590 D25 3.06860 -0.00003 0.00100 -0.00116 -0.00017 3.06843 D26 0.00400 -0.00008 0.00088 -0.00255 -0.00168 0.00233 D27 -0.02708 -0.00003 0.00014 -0.00073 -0.00059 -0.02767 D28 -3.09168 -0.00008 0.00002 -0.00212 -0.00210 -3.09378 D29 -3.08738 0.00003 -0.00066 0.00046 -0.00020 -3.08758 D30 0.01263 0.00004 0.00012 0.00006 0.00018 0.01281 D31 0.03412 0.00001 -0.00023 0.00081 0.00058 0.03470 D32 -3.08774 0.00001 -0.00013 -0.00031 -0.00044 -3.08818 D33 3.10139 0.00006 -0.00010 0.00218 0.00207 3.10347 D34 -0.02047 0.00006 -0.00001 0.00107 0.00106 -0.01941 D35 -0.88799 0.00010 0.00206 0.00509 0.00714 -0.88084 D36 2.28138 0.00008 0.00231 0.00438 0.00669 2.28807 D37 2.33444 0.00005 0.00193 0.00362 0.00555 2.34000 D38 -0.77937 0.00003 0.00219 0.00292 0.00510 -0.77427 D39 -0.02623 0.00000 0.00005 -0.00021 -0.00016 -0.02638 D40 3.09758 0.00000 -0.00004 0.00079 0.00076 3.09834 D41 2.49693 -0.00001 -0.00025 0.00061 0.00036 2.49729 D42 -0.68695 -0.00001 -0.00038 0.00007 -0.00031 -0.68726 D43 -0.62632 -0.00001 -0.00016 -0.00042 -0.00058 -0.62691 D44 2.47298 -0.00001 -0.00030 -0.00096 -0.00125 2.47173 D45 0.01020 0.00000 0.00025 -0.00057 -0.00032 0.00987 D46 3.12469 -0.00003 -0.00086 0.00087 0.00001 3.12470 D47 -0.00335 -0.00002 -0.00033 0.00065 0.00031 -0.00303 D48 -3.11794 0.00001 0.00077 -0.00079 -0.00002 -3.11796 D49 0.41136 0.00000 0.00056 -0.00155 -0.00099 0.41037 D50 -3.12770 0.00000 0.00030 -0.00042 -0.00012 -3.12782 D51 -2.75479 -0.00003 -0.00045 -0.00024 -0.00069 -2.75548 D52 -0.01067 -0.00003 -0.00071 0.00089 0.00019 -0.01049 D53 3.00925 -0.00002 -0.00039 0.00009 -0.00030 3.00896 D54 0.72801 0.00002 -0.00028 0.00005 -0.00022 0.72779 D55 -1.30467 -0.00003 -0.00025 -0.00030 -0.00055 -1.30522 D56 0.26062 -0.00002 -0.00015 -0.00100 -0.00115 0.25947 D57 -2.02062 0.00002 -0.00004 -0.00104 -0.00108 -2.02170 D58 2.22989 -0.00003 -0.00001 -0.00139 -0.00140 2.22848 D59 -1.13482 -0.00002 -0.00016 -0.00082 -0.00098 -1.13580 D60 0.95146 0.00000 -0.00020 -0.00071 -0.00091 0.95055 D61 3.03901 0.00000 -0.00022 -0.00069 -0.00090 3.03811 D62 1.61830 0.00000 -0.00038 0.00025 -0.00014 1.61816 D63 -2.57861 0.00001 -0.00042 0.00036 -0.00006 -2.57867 D64 -0.49106 0.00001 -0.00044 0.00038 -0.00006 -0.49111 D65 -3.12927 0.00003 -0.00022 0.00220 0.00198 -3.12729 D66 -1.05740 0.00001 -0.00016 0.00182 0.00166 -1.05574 D67 1.06482 0.00002 -0.00023 0.00185 0.00162 1.06644 D68 -1.20049 0.00001 -0.00019 0.00212 0.00194 -1.19855 D69 0.87139 -0.00001 -0.00013 0.00174 0.00161 0.87300 D70 2.99360 0.00000 -0.00020 0.00177 0.00157 2.99518 D71 1.10289 0.00000 -0.00010 0.00187 0.00177 1.10467 D72 -3.10842 -0.00002 -0.00004 0.00149 0.00145 -3.10697 D73 -0.98620 -0.00001 -0.00011 0.00152 0.00141 -0.98479 D74 3.12205 0.00000 -0.00009 -0.00057 -0.00066 3.12139 D75 -0.02404 0.00000 -0.00023 -0.00037 -0.00060 -0.02464 D76 0.02072 0.00000 0.00003 -0.00006 -0.00002 0.02069 D77 -3.12537 0.00000 -0.00011 0.00015 0.00004 -3.12533 D78 -3.10724 0.00001 0.00008 0.00067 0.00075 -3.10649 D79 0.01841 0.00001 0.00003 0.00080 0.00083 0.01923 D80 -0.00814 0.00000 -0.00006 0.00014 0.00008 -0.00806 D81 3.11750 0.00000 -0.00011 0.00026 0.00016 3.11766 D82 -0.01727 -0.00001 0.00001 -0.00015 -0.00013 -0.01740 D83 3.12356 0.00000 -0.00007 0.00023 0.00016 3.12373 D84 3.12888 -0.00001 0.00016 -0.00036 -0.00020 3.12868 D85 -0.01348 0.00000 0.00008 0.00002 0.00010 -0.01338 D86 0.00109 0.00000 -0.00004 0.00028 0.00024 0.00133 D87 -3.13686 0.00000 -0.00003 0.00015 0.00012 -3.13674 D88 -3.13976 0.00000 0.00004 -0.00009 -0.00005 -3.13981 D89 0.00548 0.00000 0.00006 -0.00022 -0.00017 0.00531 D90 0.01114 0.00000 0.00001 -0.00020 -0.00019 0.01096 D91 -3.12834 -0.00001 0.00007 -0.00063 -0.00056 -3.12890 D92 -3.13409 0.00000 0.00000 -0.00007 -0.00007 -3.13416 D93 0.00961 0.00000 0.00006 -0.00050 -0.00044 0.00917 D94 -0.00742 0.00000 0.00003 -0.00001 0.00002 -0.00739 D95 -3.13319 0.00000 0.00008 -0.00013 -0.00005 -3.13325 D96 3.13203 0.00000 -0.00002 0.00042 0.00040 3.13243 D97 0.00625 0.00000 0.00003 0.00030 0.00033 0.00658 D98 3.12671 0.00000 0.00031 0.00000 0.00030 3.12701 D99 -0.01882 0.00000 0.00009 -0.00059 -0.00050 -0.01931 D100 -0.04281 0.00002 0.00005 0.00071 0.00076 -0.04205 D101 3.09485 0.00002 -0.00017 0.00012 -0.00004 3.09481 D102 -2.12416 -0.00002 0.00130 -0.00206 -0.00076 -2.12492 D103 -0.03681 0.00004 0.00111 -0.00140 -0.00028 -0.03709 D104 2.12680 0.00001 0.00140 -0.00180 -0.00040 2.12640 D105 1.02116 -0.00002 0.00151 -0.00150 0.00000 1.02116 D106 3.10851 0.00004 0.00132 -0.00084 0.00048 3.10899 D107 -1.01106 0.00001 0.00160 -0.00124 0.00036 -1.01070 D108 2.89435 -0.00001 0.00058 0.00253 0.00312 2.89747 D109 -1.33386 0.00005 0.00032 0.00350 0.00382 -1.33004 D110 0.74133 0.00003 0.00032 0.00305 0.00337 0.74470 D111 2.95540 -0.00004 -0.00209 -0.00108 -0.00317 2.95223 D112 -1.20135 -0.00004 -0.00196 -0.00088 -0.00284 -1.20419 D113 0.84327 -0.00001 -0.00188 -0.00066 -0.00254 0.84073 D114 0.91963 -0.00002 -0.00186 -0.00137 -0.00323 0.91641 D115 3.04607 -0.00002 -0.00173 -0.00117 -0.00290 3.04317 D116 -1.19250 0.00001 -0.00165 -0.00095 -0.00260 -1.19510 D117 -1.18947 -0.00001 -0.00180 -0.00119 -0.00299 -1.19246 D118 0.93696 -0.00001 -0.00167 -0.00099 -0.00266 0.93431 D119 2.98158 0.00002 -0.00159 -0.00077 -0.00236 2.97922 D120 1.04583 -0.00010 -0.00063 -0.00112 -0.00176 1.04408 D121 -3.11530 0.00000 -0.00053 -0.00088 -0.00141 -3.11672 D122 -1.02531 0.00000 -0.00044 -0.00092 -0.00136 -1.02667 D123 -1.07049 -0.00006 -0.00082 -0.00088 -0.00170 -1.07219 D124 1.05156 0.00004 -0.00071 -0.00064 -0.00135 1.05020 D125 3.14156 0.00004 -0.00063 -0.00067 -0.00130 3.14025 D126 -3.11483 -0.00009 -0.00072 -0.00115 -0.00187 -3.11670 D127 -0.99278 0.00001 -0.00062 -0.00091 -0.00152 -0.99431 D128 1.09722 0.00001 -0.00053 -0.00094 -0.00147 1.09574 D129 -3.09406 0.00005 0.00055 -0.00015 0.00039 -3.09366 D130 1.04556 0.00006 0.00057 0.00003 0.00060 1.04616 D131 -1.03170 -0.00003 0.00043 -0.00064 -0.00021 -1.03191 D132 -3.13818 0.00004 -0.00032 0.00164 0.00132 -3.13686 D133 -1.05621 0.00004 -0.00009 0.00161 0.00152 -1.05470 D134 1.00693 0.00000 -0.00019 0.00134 0.00115 1.00809 D135 -1.03798 -0.00002 -0.00031 0.00149 0.00118 -1.03680 D136 1.04398 -0.00002 -0.00008 0.00146 0.00138 1.04536 D137 3.10713 -0.00006 -0.00018 0.00120 0.00102 3.10814 D138 1.05141 0.00004 -0.00032 0.00203 0.00171 1.05312 D139 3.13337 0.00004 -0.00010 0.00201 0.00191 3.13528 D140 -1.08667 0.00000 -0.00020 0.00174 0.00154 -1.08512 D141 -2.83546 0.00008 -0.00074 0.00403 0.00329 -2.83216 D142 0.31898 -0.00003 0.00052 0.00171 0.00223 0.32121 D143 1.34643 0.00005 -0.00096 0.00401 0.00305 1.34948 D144 -1.78233 -0.00007 0.00030 0.00169 0.00199 -1.78033 D145 -0.67082 0.00010 -0.00083 0.00420 0.00337 -0.66744 D146 2.48362 -0.00001 0.00043 0.00188 0.00231 2.48593 D147 -3.10819 -0.00005 0.00053 -0.00102 -0.00049 -3.10867 D148 0.02101 0.00006 -0.00068 0.00122 0.00054 0.02155 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.050832 0.001800 NO RMS Displacement 0.008222 0.001200 NO Predicted change in Energy=-4.404212D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.619101 -3.323931 0.671757 2 6 0 1.296225 -2.004229 0.325790 3 6 0 0.655098 -0.743000 0.383642 4 6 0 1.487325 0.376790 0.110950 5 7 0 2.777754 0.232276 -0.217739 6 6 0 3.270745 -1.006492 -0.251800 7 7 0 2.594218 -2.125501 0.001865 8 7 0 4.615863 -1.150818 -0.616737 9 16 0 5.711903 0.175167 -0.410665 10 8 0 7.033412 -0.382017 -0.710848 11 8 0 5.472838 0.845839 0.867334 12 6 0 5.262470 1.287403 -1.752444 13 1 0 5.939401 2.142004 -1.677372 14 1 0 5.412146 0.762087 -2.696883 15 1 0 4.224960 1.587445 -1.612403 16 6 0 5.188995 -2.503436 -0.682197 17 1 0 5.214405 -2.975926 0.305023 18 1 0 4.568073 -3.110491 -1.343062 19 1 0 6.198931 -2.428182 -1.080018 20 6 0 1.039597 1.795469 0.180275 21 6 0 1.948603 2.754206 0.667212 22 6 0 1.602553 4.099925 0.735607 23 6 0 0.342449 4.489247 0.292572 24 6 0 -0.574365 3.575397 -0.211729 25 6 0 -0.221203 2.227899 -0.261248 26 1 0 -0.929309 1.511889 -0.660816 27 1 0 -1.542567 3.921354 -0.558026 28 9 0 0.002216 5.792940 0.350613 29 1 0 2.289347 4.844643 1.124353 30 1 0 2.930058 2.427343 0.995465 31 6 0 -0.753497 -0.552701 0.790981 32 6 0 -1.815914 -1.213152 0.311729 33 6 0 -3.232400 -0.990469 0.777582 34 1 0 -3.612573 -1.962821 1.153400 35 8 0 -3.241393 -0.028903 1.812491 36 1 0 -4.171139 0.246557 1.922916 37 6 0 -4.142660 -0.577189 -0.402940 38 6 0 -5.630746 -0.593062 -0.051254 39 8 0 -5.839379 0.323216 1.025238 40 1 0 -6.785859 0.258407 1.256084 41 6 0 -6.513788 -0.212829 -1.250513 42 6 0 -7.984752 -0.222792 -0.898652 43 8 0 -8.775388 -0.271511 -1.987109 44 1 0 -9.697614 -0.243537 -1.666145 45 8 0 -8.437857 -0.179430 0.231995 46 1 0 -6.259512 0.801806 -1.585796 47 1 0 -6.347441 -0.881100 -2.102514 48 1 0 -5.905691 -1.610414 0.273587 49 1 0 -3.853000 0.429708 -0.730007 50 1 0 -3.979753 -1.260366 -1.246836 51 1 0 -1.699873 -1.965544 -0.467956 52 1 0 -0.943091 0.216721 1.535988 53 1 0 -0.369286 -3.104257 1.080813 54 6 0 0.443705 -4.184319 -0.594793 55 1 0 1.417563 -4.401226 -1.046404 56 1 0 -0.040273 -5.135618 -0.345322 57 1 0 -0.170734 -3.678729 -1.349439 58 6 0 1.419176 -4.085668 1.744018 59 1 0 1.518989 -3.493053 2.660190 60 1 0 0.906652 -5.020242 2.000018 61 1 0 2.423787 -4.325243 1.384483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1761323 0.0516178 0.0424544 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.1597210391 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000618 -0.000043 0.000521 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77235789 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000001878 0.000014576 -0.000031069 2 6 0.000015207 -0.000046483 0.000031669 3 6 0.000020107 0.000051386 0.000022662 4 6 -0.000029288 -0.000043459 -0.000049784 5 7 -0.000003357 -0.000033807 -0.000000326 6 6 0.000025191 0.000139619 0.000007016 7 7 0.000073375 -0.000106131 -0.000019440 8 7 -0.000019440 0.000020630 0.000002083 9 16 0.000028146 0.000020541 0.000050072 10 8 0.000007804 -0.000004714 -0.000012490 11 8 -0.000042499 -0.000027831 -0.000018801 12 6 0.000017895 0.000013250 -0.000040915 13 1 0.000002788 0.000000053 0.000001763 14 1 -0.000002924 -0.000004900 0.000009524 15 1 0.000007705 -0.000008004 0.000022973 16 6 -0.000001346 -0.000042802 -0.000012321 17 1 0.000004918 0.000006244 0.000008610 18 1 -0.000007493 0.000012021 0.000002521 19 1 -0.000005210 0.000007690 0.000003386 20 6 0.000056323 0.000007233 0.000062448 21 6 0.000001077 -0.000000208 -0.000038428 22 6 0.000010676 -0.000013837 0.000000072 23 6 0.000008997 -0.000004215 0.000000392 24 6 -0.000002233 0.000013099 0.000017957 25 6 -0.000029678 0.000006699 -0.000017077 26 1 -0.000004507 -0.000000586 0.000011583 27 1 -0.000004965 -0.000006885 0.000000002 28 9 -0.000013732 0.000003105 -0.000021492 29 1 0.000005294 0.000001915 0.000001567 30 1 -0.000016221 -0.000004691 0.000004527 31 6 -0.000133443 -0.000002943 -0.000012679 32 6 -0.000013255 0.000020716 -0.000028736 33 6 -0.000002262 0.000045677 -0.000084421 34 1 -0.000002140 -0.000009989 0.000005965 35 8 0.000066760 -0.000036782 0.000095371 36 1 -0.000075013 0.000007333 -0.000040286 37 6 -0.000001481 -0.000110629 -0.000035909 38 6 0.000027565 0.000004376 0.000115769 39 8 -0.000029205 0.000017606 -0.000080161 40 1 0.000005168 -0.000014268 0.000031495 41 6 -0.000001376 -0.000018888 -0.000127167 42 6 0.000021304 -0.000014712 0.000183086 43 8 -0.000010200 -0.000000116 -0.000066361 44 1 -0.000006546 0.000003534 0.000003558 45 8 -0.000010722 0.000020276 -0.000067087 46 1 0.000015029 0.000008171 0.000015331 47 1 -0.000008370 0.000001149 0.000022133 48 1 0.000006396 0.000005980 -0.000016194 49 1 0.000010515 0.000019178 0.000003900 50 1 -0.000012070 0.000032367 0.000009735 51 1 0.000055900 0.000008962 0.000027393 52 1 0.000030777 -0.000028357 0.000017775 53 1 -0.000037713 -0.000002150 -0.000012101 54 6 -0.000007698 0.000022218 0.000056422 55 1 -0.000009387 0.000006093 -0.000012829 56 1 -0.000001941 -0.000011926 0.000000531 57 1 0.000031773 -0.000001741 0.000010136 58 6 -0.000079047 0.000087709 -0.000037768 59 1 0.000027097 -0.000017969 0.000018764 60 1 0.000011794 0.000003718 0.000000574 61 1 0.000031062 -0.000014100 0.000005073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183086 RMS 0.000037605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095517 RMS 0.000022557 Search for a local minimum. Step number 27 out of a maximum of 327 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 20 21 22 23 24 25 26 27 DE= -4.24D-06 DEPred=-4.40D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.9549D+00 9.0472D-02 Trust test= 9.63D-01 RLast= 3.02D-02 DXMaxT set to 1.16D+00 ITU= 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00234 0.00268 0.00360 0.00423 Eigenvalues --- 0.00496 0.00504 0.00521 0.00750 0.00918 Eigenvalues --- 0.00976 0.01192 0.01259 0.01432 0.01565 Eigenvalues --- 0.01698 0.01915 0.02041 0.02431 0.02625 Eigenvalues --- 0.02675 0.02720 0.02735 0.02756 0.02786 Eigenvalues --- 0.02798 0.02826 0.02856 0.02869 0.02885 Eigenvalues --- 0.02893 0.02909 0.02944 0.02998 0.03242 Eigenvalues --- 0.03537 0.03912 0.04034 0.04069 0.04412 Eigenvalues --- 0.04543 0.04780 0.04874 0.04983 0.05158 Eigenvalues --- 0.05346 0.05385 0.05435 0.05530 0.05549 Eigenvalues --- 0.05644 0.05787 0.06000 0.06089 0.06396 Eigenvalues --- 0.07593 0.07660 0.07905 0.07952 0.08340 Eigenvalues --- 0.09036 0.09386 0.09711 0.12037 0.12705 Eigenvalues --- 0.13183 0.15472 0.15613 0.15797 0.15927 Eigenvalues --- 0.15956 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16030 Eigenvalues --- 0.16031 0.16053 0.16057 0.16110 0.16139 Eigenvalues --- 0.16166 0.16281 0.17178 0.18073 0.18352 Eigenvalues --- 0.18509 0.19468 0.19956 0.20904 0.21990 Eigenvalues --- 0.22126 0.22641 0.22983 0.23580 0.23843 Eigenvalues --- 0.23983 0.24471 0.24581 0.24739 0.24998 Eigenvalues --- 0.25001 0.25017 0.25119 0.25150 0.25550 Eigenvalues --- 0.26840 0.27069 0.27765 0.27891 0.28245 Eigenvalues --- 0.28658 0.28772 0.29021 0.29947 0.30782 Eigenvalues --- 0.30951 0.31628 0.31851 0.31899 0.32006 Eigenvalues --- 0.32039 0.32050 0.32061 0.32073 0.32094 Eigenvalues --- 0.32107 0.32118 0.32140 0.32174 0.32182 Eigenvalues --- 0.32276 0.32295 0.32334 0.32371 0.32417 Eigenvalues --- 0.33189 0.33197 0.33351 0.33520 0.33775 Eigenvalues --- 0.34163 0.34293 0.35265 0.38507 0.43158 Eigenvalues --- 0.44476 0.45309 0.46413 0.47209 0.49240 Eigenvalues --- 0.50166 0.50330 0.51472 0.52656 0.53127 Eigenvalues --- 0.53399 0.54595 0.55090 0.56283 0.56376 Eigenvalues --- 0.56531 0.56980 0.57272 0.59599 0.60129 Eigenvalues --- 0.61163 0.68823 0.70646 0.73125 0.75848 Eigenvalues --- 0.78888 1.01617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.14890026D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05253 -0.08489 0.03289 -0.02574 0.02520 Iteration 1 RMS(Cart)= 0.00392083 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000554 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 2.87822 0.00000 -0.00005 0.00011 0.00007 2.87829 R2 2.06361 -0.00004 -0.00005 -0.00005 -0.00010 2.06350 R3 2.91237 -0.00004 0.00001 -0.00018 -0.00018 2.91220 R4 2.90926 0.00006 0.00001 0.00021 0.00021 2.90948 R5 2.67587 -0.00002 -0.00001 0.00003 0.00001 2.67589 R6 2.53844 -0.00006 -0.00001 -0.00004 -0.00005 2.53839 R7 2.68640 -0.00001 -0.00001 0.00008 0.00008 2.68648 R8 2.79416 -0.00005 0.00001 -0.00021 -0.00020 2.79397 R9 2.53119 -0.00002 0.00000 -0.00005 -0.00005 2.53115 R10 2.81431 0.00002 0.00002 0.00005 0.00007 2.81437 R11 2.52032 -0.00003 0.00001 0.00005 0.00006 2.52038 R12 2.51711 0.00000 -0.00002 0.00000 -0.00002 2.51709 R13 2.64788 0.00001 -0.00001 -0.00003 -0.00004 2.64784 R14 3.27420 0.00000 0.00001 -0.00026 -0.00025 3.27395 R15 2.77882 0.00000 -0.00001 -0.00007 -0.00008 2.77875 R16 2.76892 -0.00001 -0.00002 -0.00003 -0.00004 2.76887 R17 2.76458 -0.00005 0.00000 -0.00015 -0.00015 2.76444 R18 3.40121 0.00000 0.00000 0.00003 0.00004 3.40124 R19 2.06509 0.00000 0.00000 0.00001 0.00002 2.06511 R20 2.06173 0.00000 0.00000 0.00000 0.00001 2.06174 R21 2.05804 0.00001 0.00000 -0.00002 -0.00002 2.05802 R22 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R23 2.06214 -0.00001 0.00000 -0.00001 -0.00001 2.06213 R24 2.05615 0.00001 0.00000 0.00002 0.00002 2.05617 R25 2.66081 -0.00003 0.00000 -0.00008 -0.00008 2.66073 R26 2.65340 -0.00003 -0.00002 -0.00002 -0.00003 2.65337 R27 2.62895 0.00000 -0.00001 0.00003 0.00002 2.62898 R28 2.05089 0.00001 0.00000 0.00001 0.00002 2.05091 R29 2.62917 -0.00002 0.00000 -0.00002 -0.00002 2.62915 R30 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R31 2.62529 -0.00002 -0.00001 0.00000 -0.00001 2.62527 R32 2.54850 -0.00003 0.00000 -0.00002 -0.00002 2.54848 R33 2.63407 0.00000 0.00001 0.00001 0.00001 2.63408 R34 2.05018 0.00000 0.00000 0.00000 0.00000 2.05018 R35 2.04731 -0.00001 0.00000 -0.00001 -0.00002 2.04729 R36 2.53153 0.00003 0.00000 0.00008 0.00008 2.53161 R37 2.05537 0.00001 0.00001 -0.00004 -0.00003 2.05534 R38 2.84906 0.00001 -0.00005 -0.00001 -0.00005 2.84901 R39 2.05925 -0.00005 0.00000 -0.00010 -0.00010 2.05915 R40 2.09686 -0.00001 0.00000 -0.00001 -0.00001 2.09685 R41 2.66962 0.00001 0.00002 -0.00003 -0.00001 2.66961 R42 2.92328 0.00004 0.00006 0.00014 0.00020 2.92348 R43 1.84430 -0.00007 0.00000 -0.00009 -0.00009 1.84420 R44 2.88970 0.00000 0.00000 0.00008 0.00008 2.88978 R45 2.07416 0.00000 0.00000 -0.00001 -0.00001 2.07415 R46 2.07477 -0.00002 -0.00001 -0.00003 -0.00003 2.07473 R47 2.70034 -0.00003 -0.00001 -0.00010 -0.00010 2.70024 R48 2.90463 -0.00001 0.00002 -0.00004 -0.00002 2.90461 R49 2.08395 0.00002 0.00000 0.00005 0.00005 2.08400 R50 1.84509 0.00000 0.00000 0.00002 0.00002 1.84510 R51 2.85820 -0.00002 0.00001 -0.00011 -0.00010 2.85810 R52 2.07574 0.00001 0.00000 0.00004 0.00004 2.07578 R53 2.07023 -0.00001 0.00000 -0.00004 -0.00004 2.07019 R54 2.54392 0.00000 -0.00001 -0.00002 -0.00002 2.54390 R55 2.30326 0.00002 0.00000 0.00003 0.00003 2.30328 R56 1.84604 -0.00001 0.00000 0.00000 -0.00001 1.84604 R57 2.06957 0.00001 0.00002 0.00002 0.00003 2.06961 R58 2.07133 0.00000 0.00000 -0.00001 -0.00001 2.07133 R59 2.07237 0.00002 0.00003 0.00003 0.00006 2.07243 R60 2.07054 0.00000 0.00002 0.00000 0.00002 2.07057 R61 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 R62 2.06656 -0.00003 -0.00002 -0.00007 -0.00009 2.06647 A1 1.88933 0.00003 0.00000 0.00008 0.00008 1.88940 A2 1.92585 -0.00006 -0.00013 0.00011 -0.00002 1.92584 A3 1.93466 0.00000 0.00003 -0.00009 -0.00005 1.93460 A4 1.89351 -0.00001 0.00000 -0.00005 -0.00005 1.89345 A5 1.88495 -0.00002 0.00002 -0.00024 -0.00022 1.88473 A6 1.93404 0.00007 0.00008 0.00018 0.00026 1.93430 A7 2.16661 0.00010 0.00009 0.00005 0.00014 2.16675 A8 1.98901 -0.00009 -0.00010 -0.00001 -0.00011 1.98891 A9 2.12677 -0.00001 0.00002 -0.00006 -0.00004 2.12672 A10 2.01386 -0.00001 -0.00001 -0.00006 -0.00007 2.01379 A11 2.16183 0.00002 -0.00005 0.00015 0.00010 2.16193 A12 2.10502 -0.00001 0.00006 -0.00008 -0.00002 2.10500 A13 2.12478 0.00002 -0.00002 0.00009 0.00007 2.12485 A14 2.17177 0.00003 0.00004 0.00000 0.00004 2.17181 A15 1.98650 -0.00004 -0.00003 -0.00009 -0.00012 1.98638 A16 2.05171 -0.00001 0.00002 -0.00002 0.00000 2.05171 A17 2.19900 -0.00002 -0.00002 -0.00009 -0.00010 2.19890 A18 2.04561 -0.00003 0.00000 -0.00008 -0.00008 2.04553 A19 2.03828 0.00004 0.00001 0.00014 0.00016 2.03844 A20 2.04976 0.00003 0.00000 0.00014 0.00013 2.04989 A21 2.09147 -0.00001 -0.00001 0.00011 0.00010 2.09157 A22 2.07202 0.00002 -0.00001 0.00019 0.00018 2.07220 A23 2.05183 -0.00001 -0.00002 0.00025 0.00023 2.05206 A24 1.82880 -0.00002 -0.00005 -0.00003 -0.00008 1.82871 A25 1.92983 0.00001 0.00000 -0.00012 -0.00012 1.92971 A26 1.79907 0.00000 0.00002 0.00032 0.00034 1.79941 A27 2.09518 0.00000 0.00000 0.00001 0.00001 2.09519 A28 1.88333 0.00002 0.00000 -0.00009 -0.00010 1.88324 A29 1.90408 0.00000 0.00003 -0.00003 0.00000 1.90408 A30 1.85185 -0.00001 -0.00002 -0.00015 -0.00016 1.85169 A31 1.88971 0.00001 0.00000 -0.00001 -0.00001 1.88970 A32 1.88838 0.00003 0.00001 0.00028 0.00029 1.88867 A33 1.92946 -0.00001 0.00000 -0.00013 -0.00013 1.92933 A34 1.94533 -0.00001 -0.00004 0.00013 0.00009 1.94542 A35 1.95483 -0.00001 0.00004 -0.00011 -0.00007 1.95475 A36 1.94540 -0.00002 -0.00001 -0.00009 -0.00010 1.94530 A37 1.89325 0.00002 0.00001 0.00009 0.00010 1.89335 A38 1.89065 0.00000 -0.00002 -0.00002 -0.00004 1.89061 A39 1.89572 0.00000 0.00001 0.00004 0.00004 1.89576 A40 1.91560 0.00000 0.00001 -0.00007 -0.00006 1.91554 A41 1.92325 0.00000 0.00001 0.00005 0.00006 1.92330 A42 2.06081 -0.00005 -0.00004 -0.00006 -0.00010 2.06072 A43 2.15159 0.00003 0.00004 -0.00001 0.00003 2.15162 A44 2.07001 0.00002 0.00000 0.00006 0.00006 2.07006 A45 2.11188 -0.00001 0.00000 -0.00002 -0.00003 2.11186 A46 2.07527 0.00000 0.00000 0.00002 0.00002 2.07529 A47 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A48 2.07181 0.00000 0.00000 -0.00001 -0.00001 2.07180 A49 2.12241 0.00000 0.00000 0.00001 0.00001 2.12242 A50 2.08896 0.00000 -0.00001 0.00000 0.00000 2.08896 A51 2.12849 0.00000 0.00000 0.00002 0.00002 2.12851 A52 2.07750 -0.00001 0.00000 -0.00002 -0.00002 2.07748 A53 2.07719 0.00000 0.00000 0.00000 0.00000 2.07719 A54 2.07328 0.00000 0.00000 -0.00001 -0.00001 2.07327 A55 2.08869 0.00000 0.00001 0.00000 0.00001 2.08870 A56 2.12121 0.00000 0.00000 0.00001 0.00001 2.12121 A57 2.11070 -0.00001 0.00000 -0.00003 -0.00003 2.11067 A58 2.09361 0.00001 0.00000 0.00001 0.00001 2.09362 A59 2.07877 0.00000 0.00000 0.00002 0.00002 2.07878 A60 2.20621 0.00007 -0.00006 0.00012 0.00006 2.20626 A61 2.03287 -0.00001 0.00006 0.00008 0.00013 2.03300 A62 2.04380 -0.00006 0.00001 -0.00021 -0.00020 2.04361 A63 2.16729 0.00000 -0.00001 0.00008 0.00007 2.16736 A64 2.10821 0.00003 0.00002 0.00007 0.00010 2.10831 A65 2.00767 -0.00003 -0.00001 -0.00015 -0.00016 2.00751 A66 1.87247 -0.00001 0.00004 0.00010 0.00013 1.87260 A67 1.91015 0.00000 -0.00007 0.00001 -0.00005 1.91009 A68 1.93532 0.00005 -0.00003 0.00012 0.00008 1.93540 A69 1.92427 0.00003 0.00014 -0.00001 0.00013 1.92440 A70 1.86604 0.00000 -0.00001 -0.00001 -0.00002 1.86602 A71 1.95354 -0.00007 -0.00006 -0.00019 -0.00025 1.95329 A72 1.85570 -0.00006 0.00004 -0.00042 -0.00038 1.85532 A73 1.97614 -0.00005 -0.00003 -0.00007 -0.00009 1.97605 A74 1.89357 0.00000 -0.00008 -0.00016 -0.00024 1.89333 A75 1.91030 0.00001 0.00004 0.00000 0.00005 1.91035 A76 1.91226 0.00001 0.00005 -0.00001 0.00004 1.91230 A77 1.89094 0.00004 -0.00001 0.00016 0.00015 1.89109 A78 1.87825 0.00000 0.00003 0.00008 0.00011 1.87836 A79 1.88460 -0.00002 0.00000 0.00023 0.00024 1.88484 A80 1.95741 0.00004 0.00001 0.00010 0.00012 1.95753 A81 1.89647 -0.00001 -0.00005 -0.00005 -0.00010 1.89637 A82 1.92333 0.00001 0.00006 -0.00010 -0.00004 1.92329 A83 1.91053 0.00000 -0.00004 -0.00012 -0.00016 1.91037 A84 1.89105 -0.00001 0.00000 -0.00006 -0.00006 1.89098 A85 1.85155 0.00002 -0.00003 0.00019 0.00016 1.85171 A86 1.95583 -0.00003 0.00006 -0.00027 -0.00021 1.95561 A87 1.91099 0.00000 -0.00001 -0.00019 -0.00020 1.91079 A88 1.94836 0.00001 -0.00001 0.00016 0.00015 1.94851 A89 1.87782 0.00000 -0.00002 -0.00005 -0.00007 1.87776 A90 1.90136 0.00002 0.00000 0.00027 0.00026 1.90162 A91 1.86599 0.00000 -0.00003 0.00010 0.00007 1.86606 A92 1.96419 0.00001 0.00001 0.00010 0.00011 1.96430 A93 2.18599 -0.00001 0.00001 -0.00016 -0.00014 2.18585 A94 2.13294 0.00000 -0.00002 0.00006 0.00004 2.13298 A95 1.86269 -0.00001 0.00001 -0.00002 -0.00001 1.86267 A96 1.92651 0.00001 -0.00004 0.00010 0.00005 1.92656 A97 1.92594 0.00002 0.00004 0.00002 0.00006 1.92601 A98 1.95186 -0.00004 -0.00002 -0.00005 -0.00008 1.95178 A99 1.89083 -0.00001 0.00000 -0.00004 -0.00004 1.89078 A100 1.88154 0.00002 0.00005 0.00004 0.00010 1.88164 A101 1.88531 0.00000 -0.00002 -0.00007 -0.00010 1.88521 A102 1.94133 -0.00005 -0.00004 -0.00032 -0.00036 1.94096 A103 1.91932 0.00001 0.00001 0.00005 0.00006 1.91938 A104 1.93566 -0.00001 -0.00001 0.00007 0.00006 1.93572 A105 1.88435 0.00001 0.00000 0.00000 0.00000 1.88435 A106 1.88568 0.00003 0.00001 0.00010 0.00011 1.88579 A107 1.89602 0.00001 0.00004 0.00011 0.00015 1.89616 D1 -0.12392 0.00001 -0.00181 0.00078 -0.00103 -0.12495 D2 2.97540 0.00000 -0.00165 0.00028 -0.00137 2.97403 D3 1.94573 -0.00003 -0.00189 0.00083 -0.00106 1.94467 D4 -1.23814 -0.00003 -0.00173 0.00033 -0.00140 -1.23954 D5 -2.18826 0.00002 -0.00186 0.00108 -0.00078 -2.18904 D6 0.91105 0.00001 -0.00169 0.00058 -0.00111 0.90994 D7 1.04852 0.00000 -0.00036 0.00029 -0.00007 1.04845 D8 3.13799 0.00001 -0.00037 0.00031 -0.00005 3.13794 D9 -1.04615 0.00000 -0.00038 0.00020 -0.00018 -1.04633 D10 3.11562 0.00000 -0.00044 0.00042 -0.00002 3.11560 D11 -1.07810 0.00000 -0.00045 0.00045 0.00000 -1.07810 D12 1.02095 -0.00001 -0.00046 0.00034 -0.00013 1.02082 D13 -1.10103 0.00000 -0.00037 0.00020 -0.00017 -1.10120 D14 0.98843 0.00001 -0.00037 0.00022 -0.00015 0.98828 D15 3.08748 0.00000 -0.00039 0.00011 -0.00028 3.08720 D16 1.03052 0.00002 0.00009 -0.00036 -0.00027 1.03025 D17 3.11710 0.00001 0.00006 -0.00053 -0.00047 3.11664 D18 -1.06856 0.00002 0.00010 -0.00031 -0.00021 -1.06877 D19 -1.03648 0.00000 0.00005 -0.00025 -0.00020 -1.03668 D20 1.05010 -0.00001 0.00003 -0.00042 -0.00039 1.04971 D21 -3.13556 0.00000 0.00007 -0.00020 -0.00013 -3.13570 D22 -3.10820 -0.00001 0.00000 -0.00015 -0.00015 -3.10835 D23 -1.02162 -0.00002 -0.00003 -0.00032 -0.00034 -1.02196 D24 1.07590 -0.00001 0.00002 -0.00010 -0.00008 1.07582 D25 3.06843 -0.00002 0.00013 -0.00134 -0.00122 3.06722 D26 0.00233 -0.00002 0.00001 -0.00147 -0.00145 0.00087 D27 -0.02767 -0.00002 -0.00005 -0.00081 -0.00086 -0.02853 D28 -3.09378 -0.00002 -0.00016 -0.00093 -0.00109 -3.09487 D29 -3.08758 0.00004 -0.00015 0.00139 0.00124 -3.08635 D30 0.01281 0.00003 0.00001 0.00090 0.00092 0.01373 D31 0.03470 -0.00001 0.00009 0.00020 0.00029 0.03499 D32 -3.08818 0.00002 0.00018 0.00060 0.00079 -3.08739 D33 3.10347 0.00000 0.00020 0.00033 0.00053 3.10400 D34 -0.01941 0.00002 0.00029 0.00074 0.00102 -0.01839 D35 -0.88084 0.00002 0.00002 0.00200 0.00202 -0.87882 D36 2.28807 0.00003 -0.00014 0.00261 0.00248 2.29055 D37 2.34000 0.00002 -0.00009 0.00186 0.00177 2.34177 D38 -0.77427 0.00003 -0.00025 0.00248 0.00223 -0.77204 D39 -0.02638 0.00001 -0.00010 0.00028 0.00017 -0.02621 D40 3.09834 -0.00001 -0.00018 -0.00009 -0.00027 3.09807 D41 2.49729 -0.00003 -0.00006 -0.00111 -0.00116 2.49612 D42 -0.68726 -0.00003 -0.00002 -0.00146 -0.00148 -0.68874 D43 -0.62691 0.00000 0.00003 -0.00074 -0.00071 -0.62762 D44 2.47173 0.00000 0.00007 -0.00109 -0.00102 2.47071 D45 0.00987 0.00001 0.00006 -0.00020 -0.00013 0.00974 D46 3.12470 -0.00005 -0.00003 -0.00121 -0.00125 3.12346 D47 -0.00303 -0.00003 -0.00002 -0.00039 -0.00041 -0.00344 D48 -3.11796 0.00003 0.00007 0.00062 0.00070 -3.11726 D49 0.41037 0.00003 0.00000 -0.00011 -0.00011 0.41027 D50 -3.12782 0.00004 -0.00009 0.00147 0.00138 -3.12644 D51 -2.75548 -0.00002 -0.00009 -0.00103 -0.00112 -2.75660 D52 -0.01049 -0.00001 -0.00018 0.00055 0.00037 -0.01012 D53 3.00896 0.00002 0.00005 0.00072 0.00078 3.00973 D54 0.72779 0.00003 0.00009 0.00081 0.00090 0.72868 D55 -1.30522 0.00003 0.00004 0.00073 0.00077 -1.30445 D56 0.25947 0.00000 0.00015 -0.00083 -0.00068 0.25879 D57 -2.02170 0.00001 0.00018 -0.00074 -0.00056 -2.02226 D58 2.22848 0.00001 0.00013 -0.00082 -0.00069 2.22780 D59 -1.13580 -0.00001 0.00007 -0.00070 -0.00062 -1.13643 D60 0.95055 -0.00001 0.00008 -0.00065 -0.00057 0.94998 D61 3.03811 0.00000 0.00008 -0.00055 -0.00046 3.03764 D62 1.61816 0.00000 -0.00002 0.00081 0.00080 1.61896 D63 -2.57867 0.00000 -0.00001 0.00086 0.00086 -2.57782 D64 -0.49111 0.00001 -0.00001 0.00097 0.00096 -0.49015 D65 -3.12729 0.00001 -0.00022 0.00194 0.00173 -3.12556 D66 -1.05574 0.00000 -0.00022 0.00170 0.00148 -1.05426 D67 1.06644 0.00002 -0.00017 0.00173 0.00156 1.06799 D68 -1.19855 -0.00001 -0.00027 0.00201 0.00175 -1.19680 D69 0.87300 -0.00001 -0.00028 0.00178 0.00150 0.87450 D70 2.99518 0.00000 -0.00022 0.00180 0.00158 2.99675 D71 1.10467 0.00000 -0.00025 0.00194 0.00169 1.10636 D72 -3.10697 -0.00001 -0.00025 0.00170 0.00144 -3.10552 D73 -0.98479 0.00001 -0.00020 0.00172 0.00152 -0.98327 D74 3.12139 0.00001 0.00005 -0.00013 -0.00007 3.12131 D75 -0.02464 0.00001 0.00005 -0.00003 0.00001 -0.02463 D76 0.02069 0.00001 0.00002 0.00021 0.00023 0.02092 D77 -3.12533 0.00001 0.00001 0.00030 0.00031 -3.12502 D78 -3.10649 0.00000 -0.00003 0.00026 0.00023 -3.10626 D79 0.01923 0.00000 -0.00007 0.00033 0.00026 0.01949 D80 -0.00806 0.00000 0.00000 -0.00010 -0.00009 -0.00815 D81 3.11766 -0.00001 -0.00003 -0.00003 -0.00006 3.11760 D82 -0.01740 0.00000 -0.00002 -0.00018 -0.00020 -0.01760 D83 3.12373 0.00000 -0.00001 -0.00010 -0.00011 3.12362 D84 3.12868 -0.00001 -0.00001 -0.00028 -0.00029 3.12839 D85 -0.01338 -0.00001 -0.00001 -0.00019 -0.00019 -0.01357 D86 0.00133 0.00000 0.00000 0.00004 0.00004 0.00137 D87 -3.13674 0.00000 0.00000 0.00009 0.00009 -3.13665 D88 -3.13981 0.00000 -0.00001 -0.00004 -0.00005 -3.13986 D89 0.00531 0.00000 0.00000 0.00000 0.00000 0.00531 D90 0.01096 0.00000 0.00002 0.00007 0.00009 0.01104 D91 -3.12890 0.00001 0.00000 0.00002 0.00003 -3.12887 D92 -3.13416 0.00000 0.00002 0.00002 0.00004 -3.13413 D93 0.00917 0.00000 0.00000 -0.00002 -0.00002 0.00914 D94 -0.00739 0.00000 -0.00002 -0.00004 -0.00006 -0.00745 D95 -3.13325 0.00000 0.00001 -0.00011 -0.00009 -3.13334 D96 3.13243 0.00000 0.00000 0.00001 0.00000 3.13243 D97 0.00658 0.00000 0.00003 -0.00006 -0.00003 0.00655 D98 3.12701 0.00001 0.00000 0.00040 0.00040 3.12742 D99 -0.01931 0.00000 0.00004 -0.00015 -0.00011 -0.01942 D100 -0.04205 0.00000 0.00016 -0.00022 -0.00006 -0.04211 D101 3.09481 0.00000 0.00021 -0.00077 -0.00057 3.09424 D102 -2.12492 0.00000 -0.00007 0.00172 0.00165 -2.12327 D103 -0.03709 0.00003 0.00008 0.00177 0.00185 -0.03524 D104 2.12640 -0.00002 -0.00006 0.00162 0.00156 2.12796 D105 1.02116 0.00001 -0.00011 0.00225 0.00214 1.02330 D106 3.10899 0.00004 0.00004 0.00229 0.00234 3.11133 D107 -1.01070 -0.00002 -0.00010 0.00214 0.00204 -1.00866 D108 2.89747 0.00002 0.00060 0.00248 0.00308 2.90055 D109 -1.33004 0.00002 0.00069 0.00260 0.00329 -1.32676 D110 0.74470 0.00000 0.00073 0.00245 0.00318 0.74789 D111 2.95223 0.00003 -0.00067 -0.00052 -0.00119 2.95105 D112 -1.20419 0.00000 -0.00068 -0.00069 -0.00137 -1.20556 D113 0.84073 0.00000 -0.00067 -0.00068 -0.00135 0.83938 D114 0.91641 0.00001 -0.00069 -0.00069 -0.00138 0.91503 D115 3.04317 -0.00001 -0.00070 -0.00086 -0.00156 3.04161 D116 -1.19510 -0.00001 -0.00069 -0.00085 -0.00154 -1.19664 D117 -1.19246 0.00001 -0.00082 -0.00055 -0.00137 -1.19383 D118 0.93431 -0.00001 -0.00083 -0.00072 -0.00155 0.93275 D119 2.97922 -0.00001 -0.00082 -0.00071 -0.00153 2.97769 D120 1.04408 -0.00004 -0.00069 -0.00137 -0.00206 1.04202 D121 -3.11672 -0.00002 -0.00060 -0.00128 -0.00187 -3.11859 D122 -1.02667 -0.00002 -0.00062 -0.00133 -0.00195 -1.02861 D123 -1.07219 0.00000 -0.00060 -0.00112 -0.00172 -1.07391 D124 1.05020 0.00001 -0.00051 -0.00102 -0.00153 1.04867 D125 3.14025 0.00002 -0.00053 -0.00107 -0.00161 3.13864 D126 -3.11670 -0.00003 -0.00066 -0.00130 -0.00196 -3.11866 D127 -0.99431 -0.00001 -0.00057 -0.00120 -0.00177 -0.99608 D128 1.09574 -0.00001 -0.00059 -0.00125 -0.00184 1.09390 D129 -3.09366 0.00000 0.00008 -0.00167 -0.00159 -3.09525 D130 1.04616 -0.00004 0.00002 -0.00188 -0.00186 1.04430 D131 -1.03191 -0.00002 0.00001 -0.00167 -0.00166 -1.03358 D132 -3.13686 0.00001 -0.00016 -0.00076 -0.00092 -3.13778 D133 -1.05470 -0.00001 -0.00015 -0.00111 -0.00127 -1.05596 D134 1.00809 -0.00001 -0.00020 -0.00102 -0.00122 1.00687 D135 -1.03680 0.00001 -0.00011 -0.00046 -0.00057 -1.03737 D136 1.04536 -0.00001 -0.00010 -0.00082 -0.00092 1.04445 D137 3.10814 0.00000 -0.00014 -0.00072 -0.00086 3.10728 D138 1.05312 0.00000 -0.00012 -0.00071 -0.00083 1.05229 D139 3.13528 -0.00002 -0.00011 -0.00107 -0.00117 3.13411 D140 -1.08512 -0.00001 -0.00015 -0.00097 -0.00112 -1.08625 D141 -2.83216 0.00003 0.00023 0.00211 0.00234 -2.82983 D142 0.32121 -0.00004 -0.00013 0.00121 0.00109 0.32229 D143 1.34948 0.00004 0.00022 0.00254 0.00275 1.35223 D144 -1.78033 -0.00002 -0.00015 0.00165 0.00150 -1.77883 D145 -0.66744 0.00004 0.00026 0.00231 0.00257 -0.66487 D146 2.48593 -0.00003 -0.00010 0.00142 0.00132 2.48725 D147 -3.10867 -0.00003 -0.00016 -0.00026 -0.00041 -3.10909 D148 0.02155 0.00004 0.00019 0.00060 0.00079 0.02234 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.020808 0.001800 NO RMS Displacement 0.003919 0.001200 NO Predicted change in Energy=-9.476036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.615800 -3.321979 0.676752 2 6 0 1.293919 -2.003358 0.328470 3 6 0 0.654266 -0.741328 0.385301 4 6 0 1.487943 0.377255 0.111867 5 7 0 2.778136 0.230968 -0.216860 6 6 0 3.269553 -1.008471 -0.250462 7 7 0 2.591544 -2.126420 0.003865 8 7 0 4.614025 -1.154677 -0.616941 9 16 0 5.711881 0.170053 -0.413573 10 8 0 7.032117 -0.388882 -0.715988 11 8 0 5.475974 0.841350 0.864597 12 6 0 5.261632 1.282568 -1.754872 13 1 0 5.941100 2.135365 -1.682129 14 1 0 5.407536 0.756293 -2.699371 15 1 0 4.225283 1.585474 -1.612504 16 6 0 5.185235 -2.507998 -0.683754 17 1 0 5.211637 -2.980719 0.303329 18 1 0 4.562498 -3.114104 -1.343770 19 1 0 6.194662 -2.433906 -1.083108 20 6 0 1.042272 1.796630 0.180969 21 6 0 1.952464 2.753868 0.668519 22 6 0 1.608491 4.100142 0.736706 23 6 0 0.349398 4.491478 0.292614 24 6 0 -0.568454 3.579123 -0.212491 25 6 0 -0.217442 2.231044 -0.261650 26 1 0 -0.926363 1.516156 -0.661750 27 1 0 -1.535796 3.926643 -0.559623 28 9 0 0.011240 5.795712 0.350357 29 1 0 2.296157 4.843765 1.126012 30 1 0 2.933219 2.425454 0.997347 31 6 0 -0.754129 -0.548964 0.791984 32 6 0 -1.817060 -1.209860 0.314372 33 6 0 -3.233465 -0.984604 0.779142 34 1 0 -3.614130 -1.955067 1.159299 35 8 0 -3.242125 -0.018234 1.809563 36 1 0 -4.172217 0.255709 1.920399 37 6 0 -4.143648 -0.576102 -0.403235 38 6 0 -5.631842 -0.591529 -0.051802 39 8 0 -5.841089 0.326389 1.023100 40 1 0 -6.787938 0.262903 1.252833 41 6 0 -6.514844 -0.213624 -1.251814 42 6 0 -7.985782 -0.224514 -0.900104 43 8 0 -8.776325 -0.278265 -1.988377 44 1 0 -9.698594 -0.250898 -1.667489 45 8 0 -8.438914 -0.179046 0.230466 46 1 0 -6.261452 0.800972 -1.587955 47 1 0 -6.347545 -0.882567 -2.103076 48 1 0 -5.906638 -1.608399 0.274760 49 1 0 -3.854370 0.429828 -0.733585 50 1 0 -3.980036 -1.262133 -1.244652 51 1 0 -1.701675 -1.964269 -0.463382 52 1 0 -0.943422 0.222782 1.534636 53 1 0 -0.371518 -3.100858 1.087460 54 6 0 0.436973 -4.183064 -0.588731 55 1 0 1.409696 -4.401494 -1.042092 56 1 0 -0.047658 -5.133611 -0.337684 57 1 0 -0.178433 -3.677286 -1.342506 58 6 0 1.416855 -4.083680 1.748469 59 1 0 1.518896 -3.489912 2.663663 60 1 0 0.903498 -5.017222 2.006584 61 1 0 2.420494 -4.324932 1.387481 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760480 0.0516096 0.0424479 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.0462862068 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.20D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000403 -0.000027 0.000288 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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= 2001 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) = -1968.77235889 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000026063 0.000053182 -0.000027115 2 6 0.000019920 -0.000013849 0.000032685 3 6 0.000002130 0.000046115 0.000031474 4 6 -0.000009165 -0.000004480 -0.000049778 5 7 -0.000002000 0.000016890 -0.000013741 6 6 0.000023717 -0.000036640 0.000024508 7 7 0.000016231 -0.000026061 -0.000020689 8 7 0.000019817 0.000007030 -0.000012830 9 16 0.000009330 -0.000006541 0.000036978 10 8 -0.000023408 -0.000003427 -0.000007147 11 8 0.000007487 0.000027396 0.000011903 12 6 -0.000005761 0.000004207 -0.000032899 13 1 0.000011026 -0.000000235 0.000000905 14 1 -0.000005541 -0.000005804 0.000009549 15 1 0.000006740 0.000001313 0.000009910 16 6 -0.000004994 -0.000008542 -0.000011844 17 1 0.000002227 0.000003131 0.000001091 18 1 -0.000004548 0.000004767 0.000000064 19 1 -0.000001038 0.000004490 -0.000004117 20 6 0.000033750 -0.000027770 0.000031934 21 6 0.000003915 0.000018302 -0.000008192 22 6 -0.000004347 -0.000009079 -0.000004123 23 6 0.000007990 -0.000005589 -0.000000353 24 6 0.000002445 0.000011361 0.000005114 25 6 -0.000016209 0.000016350 -0.000014235 26 1 0.000002388 -0.000009369 -0.000003071 27 1 -0.000004805 -0.000006952 -0.000000440 28 9 -0.000005597 0.000001381 -0.000012013 29 1 0.000003517 -0.000000319 0.000000747 30 1 -0.000009589 -0.000006542 0.000004509 31 6 -0.000077038 -0.000035697 -0.000022391 32 6 -0.000010688 0.000008626 0.000010998 33 6 0.000004085 0.000017683 -0.000058532 34 1 -0.000008761 -0.000001511 0.000005955 35 8 0.000049962 -0.000020829 0.000054859 36 1 -0.000032825 0.000009535 -0.000015502 37 6 0.000018861 -0.000055576 -0.000003970 38 6 0.000021535 0.000023019 0.000046476 39 8 -0.000047693 0.000019062 -0.000017451 40 1 -0.000008818 -0.000000791 -0.000007336 41 6 -0.000007595 -0.000017473 -0.000037384 42 6 -0.000024615 -0.000019595 0.000005768 43 8 0.000010738 0.000007448 -0.000012951 44 1 -0.000001688 -0.000000632 -0.000001939 45 8 0.000024933 -0.000005419 0.000002454 46 1 -0.000002232 0.000006330 0.000009708 47 1 0.000003558 -0.000002633 0.000011124 48 1 -0.000002105 -0.000000860 -0.000010264 49 1 -0.000004970 0.000014804 0.000003971 50 1 0.000003813 0.000010571 0.000003468 51 1 0.000030304 0.000009679 0.000002369 52 1 0.000018087 -0.000004868 0.000017244 53 1 0.000013185 -0.000016524 0.000004427 54 6 -0.000024662 -0.000008909 0.000027714 55 1 0.000000932 0.000001346 -0.000007042 56 1 -0.000002808 -0.000007313 -0.000006951 57 1 0.000006654 0.000012196 0.000003482 58 6 -0.000023851 0.000039186 0.000000522 59 1 0.000007156 -0.000010749 0.000004222 60 1 0.000006397 -0.000006509 0.000006384 61 1 0.000010583 -0.000008315 0.000001782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077038 RMS 0.000019069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083119 RMS 0.000015437 Search for a local minimum. Step number 28 out of a maximum of 327 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 20 21 22 23 24 25 26 27 28 DE= -1.00D-06 DEPred=-9.48D-07 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.9549D+00 4.4983D-02 Trust test= 1.06D+00 RLast= 1.50D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00224 0.00231 0.00240 0.00365 0.00436 Eigenvalues --- 0.00497 0.00507 0.00519 0.00721 0.00908 Eigenvalues --- 0.00952 0.01152 0.01235 0.01435 0.01559 Eigenvalues --- 0.01693 0.01937 0.02048 0.02432 0.02623 Eigenvalues --- 0.02684 0.02697 0.02741 0.02770 0.02791 Eigenvalues --- 0.02814 0.02828 0.02854 0.02869 0.02885 Eigenvalues --- 0.02892 0.02909 0.02940 0.03023 0.03255 Eigenvalues --- 0.03537 0.03905 0.04068 0.04090 0.04429 Eigenvalues --- 0.04600 0.04812 0.04878 0.05019 0.05163 Eigenvalues --- 0.05360 0.05414 0.05446 0.05530 0.05551 Eigenvalues --- 0.05625 0.05754 0.06017 0.06084 0.06403 Eigenvalues --- 0.07593 0.07672 0.07901 0.07970 0.08317 Eigenvalues --- 0.09026 0.09390 0.09709 0.12039 0.12727 Eigenvalues --- 0.13197 0.15372 0.15686 0.15768 0.15930 Eigenvalues --- 0.15962 0.15981 0.15991 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16015 Eigenvalues --- 0.16035 0.16044 0.16092 0.16101 0.16157 Eigenvalues --- 0.16180 0.16211 0.17233 0.17919 0.18365 Eigenvalues --- 0.18636 0.19562 0.19941 0.20911 0.21989 Eigenvalues --- 0.22151 0.22718 0.22980 0.23598 0.23885 Eigenvalues --- 0.24033 0.24492 0.24595 0.24873 0.24980 Eigenvalues --- 0.24999 0.25029 0.25056 0.25182 0.25871 Eigenvalues --- 0.26669 0.26910 0.27772 0.27963 0.28132 Eigenvalues --- 0.28738 0.28786 0.29029 0.29969 0.30809 Eigenvalues --- 0.30989 0.31619 0.31866 0.31914 0.32006 Eigenvalues --- 0.32040 0.32052 0.32059 0.32069 0.32096 Eigenvalues --- 0.32108 0.32115 0.32149 0.32173 0.32180 Eigenvalues --- 0.32263 0.32309 0.32344 0.32375 0.32483 Eigenvalues --- 0.33190 0.33197 0.33383 0.33559 0.33760 Eigenvalues --- 0.34305 0.34441 0.35722 0.38583 0.43141 Eigenvalues --- 0.44685 0.45413 0.46395 0.47243 0.49488 Eigenvalues --- 0.50174 0.50391 0.51446 0.52679 0.53172 Eigenvalues --- 0.53200 0.54654 0.55181 0.56298 0.56437 Eigenvalues --- 0.56527 0.56979 0.57273 0.59609 0.60017 Eigenvalues --- 0.61136 0.68941 0.70707 0.73154 0.75936 Eigenvalues --- 0.78868 1.01601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.47460681D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26740 -0.17740 -0.07790 -0.04006 0.02796 Iteration 1 RMS(Cart)= 0.00173956 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87829 -0.00001 0.00003 -0.00005 -0.00002 2.87827 R2 2.06350 0.00001 -0.00007 0.00010 0.00004 2.06354 R3 2.91220 0.00001 -0.00008 0.00001 -0.00007 2.91213 R4 2.90948 0.00000 0.00009 0.00000 0.00009 2.90957 R5 2.67589 -0.00002 0.00002 -0.00005 -0.00003 2.67585 R6 2.53839 -0.00004 -0.00003 -0.00004 -0.00007 2.53832 R7 2.68648 -0.00005 0.00001 -0.00005 -0.00003 2.68645 R8 2.79397 -0.00003 -0.00006 -0.00009 -0.00015 2.79382 R9 2.53115 -0.00002 -0.00001 -0.00002 -0.00003 2.53112 R10 2.81437 0.00000 0.00002 0.00002 0.00005 2.81442 R11 2.52038 -0.00003 0.00002 -0.00003 0.00000 2.52038 R12 2.51709 -0.00001 -0.00001 -0.00001 -0.00002 2.51707 R13 2.64784 0.00000 -0.00003 -0.00001 -0.00003 2.64780 R14 3.27395 0.00003 -0.00008 0.00008 0.00000 3.27395 R15 2.77875 0.00002 -0.00004 0.00006 0.00002 2.77877 R16 2.76887 0.00002 0.00001 0.00002 0.00004 2.76891 R17 2.76444 0.00003 -0.00001 0.00007 0.00006 2.76450 R18 3.40124 -0.00001 0.00002 -0.00002 -0.00001 3.40124 R19 2.06511 0.00000 0.00001 -0.00001 0.00000 2.06511 R20 2.06174 0.00000 0.00000 0.00001 0.00002 2.06175 R21 2.05802 0.00001 -0.00001 0.00000 -0.00001 2.05800 R22 2.06879 0.00000 0.00000 0.00000 0.00001 2.06880 R23 2.06213 0.00000 0.00000 -0.00001 -0.00001 2.06212 R24 2.05617 0.00000 0.00001 0.00000 0.00000 2.05617 R25 2.66073 0.00000 -0.00003 0.00000 -0.00003 2.66070 R26 2.65337 -0.00002 -0.00002 -0.00002 -0.00004 2.65333 R27 2.62898 -0.00001 0.00001 -0.00001 0.00000 2.62897 R28 2.05091 0.00000 0.00000 0.00001 0.00001 2.05092 R29 2.62915 0.00000 -0.00001 0.00000 0.00000 2.62915 R30 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R31 2.62527 -0.00001 0.00000 -0.00001 -0.00001 2.62526 R32 2.54848 -0.00001 -0.00001 -0.00002 -0.00003 2.54845 R33 2.63408 0.00000 0.00001 0.00000 0.00000 2.63408 R34 2.05018 0.00000 0.00000 0.00000 0.00000 2.05017 R35 2.04729 0.00001 0.00000 0.00001 0.00001 2.04731 R36 2.53161 0.00000 0.00002 0.00000 0.00002 2.53163 R37 2.05534 0.00002 -0.00001 0.00004 0.00002 2.05536 R38 2.84901 0.00001 -0.00004 0.00001 -0.00003 2.84898 R39 2.05915 -0.00002 -0.00003 -0.00002 -0.00005 2.05910 R40 2.09685 -0.00001 -0.00002 -0.00002 -0.00004 2.09681 R41 2.66961 0.00002 0.00003 0.00001 0.00004 2.66965 R42 2.92348 0.00001 0.00008 0.00014 0.00022 2.92370 R43 1.84420 -0.00003 -0.00002 -0.00005 -0.00007 1.84413 R44 2.88978 -0.00003 0.00000 -0.00002 -0.00002 2.88976 R45 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R46 2.07473 -0.00001 -0.00001 -0.00003 -0.00004 2.07469 R47 2.70024 -0.00003 -0.00003 -0.00008 -0.00011 2.70014 R48 2.90461 0.00003 0.00001 0.00009 0.00010 2.90471 R49 2.08400 0.00001 0.00001 0.00003 0.00004 2.08404 R50 1.84510 -0.00001 0.00000 0.00000 0.00000 1.84511 R51 2.85810 0.00001 -0.00002 0.00005 0.00002 2.85812 R52 2.07578 0.00001 0.00001 0.00003 0.00004 2.07581 R53 2.07019 -0.00001 -0.00001 -0.00003 -0.00004 2.07016 R54 2.54390 0.00000 -0.00001 -0.00001 -0.00002 2.54388 R55 2.30328 0.00001 0.00001 0.00002 0.00003 2.30331 R56 1.84604 0.00000 0.00000 0.00000 0.00000 1.84604 R57 2.06961 0.00000 0.00001 -0.00002 -0.00001 2.06960 R58 2.07133 0.00001 0.00000 0.00002 0.00002 2.07134 R59 2.07243 -0.00001 0.00003 -0.00003 0.00000 2.07243 R60 2.07057 -0.00001 0.00002 -0.00003 -0.00001 2.07056 R61 2.07152 0.00000 0.00001 -0.00003 -0.00002 2.07151 R62 2.06647 -0.00001 -0.00003 0.00000 -0.00004 2.06643 A1 1.88940 0.00001 0.00002 0.00001 0.00003 1.88943 A2 1.92584 -0.00004 0.00009 -0.00020 -0.00011 1.92572 A3 1.93460 0.00001 -0.00005 -0.00015 -0.00021 1.93439 A4 1.89345 0.00000 -0.00005 0.00012 0.00007 1.89353 A5 1.88473 0.00000 -0.00011 0.00012 0.00001 1.88474 A6 1.93430 0.00003 0.00010 0.00012 0.00022 1.93451 A7 2.16675 0.00006 0.00003 0.00012 0.00015 2.16690 A8 1.98891 -0.00006 -0.00001 -0.00015 -0.00015 1.98875 A9 2.12672 -0.00001 -0.00002 0.00002 0.00000 2.12672 A10 2.01379 0.00000 -0.00002 0.00000 -0.00002 2.01377 A11 2.16193 0.00005 0.00007 -0.00001 0.00006 2.16200 A12 2.10500 -0.00005 -0.00005 0.00002 -0.00002 2.10497 A13 2.12485 0.00002 0.00003 0.00002 0.00004 2.12490 A14 2.17181 -0.00003 -0.00003 0.00000 -0.00003 2.17178 A15 1.98638 0.00002 0.00001 -0.00002 -0.00002 1.98636 A16 2.05171 -0.00002 -0.00001 -0.00004 -0.00005 2.05166 A17 2.19890 0.00001 -0.00002 0.00004 0.00001 2.19891 A18 2.04553 0.00001 -0.00002 0.00009 0.00007 2.04560 A19 2.03844 -0.00002 0.00004 -0.00011 -0.00007 2.03837 A20 2.04989 0.00000 0.00005 -0.00003 0.00001 2.04990 A21 2.09157 0.00001 0.00003 0.00007 0.00010 2.09167 A22 2.07220 -0.00001 0.00006 -0.00007 -0.00001 2.07219 A23 2.05206 0.00000 0.00007 0.00003 0.00011 2.05217 A24 1.82871 0.00000 -0.00003 -0.00006 -0.00009 1.82862 A25 1.92971 0.00001 -0.00002 0.00002 0.00001 1.92971 A26 1.79941 -0.00002 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-0.00007 -0.00013 -0.00020 -0.01377 D86 0.00137 0.00000 0.00003 -0.00011 -0.00007 0.00129 D87 -3.13665 0.00000 0.00003 -0.00005 -0.00001 -3.13666 D88 -3.13986 0.00000 -0.00002 -0.00004 -0.00006 -3.13992 D89 0.00531 0.00000 -0.00002 0.00002 0.00000 0.00531 D90 0.01104 0.00000 0.00001 0.00008 0.00009 0.01113 D91 -3.12887 0.00000 -0.00003 0.00016 0.00013 -3.12874 D92 -3.13413 0.00000 0.00001 0.00002 0.00003 -3.13409 D93 0.00914 0.00000 -0.00003 0.00010 0.00007 0.00921 D94 -0.00745 0.00000 -0.00003 0.00002 0.00000 -0.00745 D95 -3.13334 0.00000 -0.00005 0.00007 0.00001 -3.13332 D96 3.13243 0.00000 0.00002 -0.00006 -0.00004 3.13239 D97 0.00655 0.00000 -0.00001 -0.00002 -0.00002 0.00652 D98 3.12742 0.00001 0.00007 0.00026 0.00033 3.12775 D99 -0.01942 0.00001 -0.00007 0.00029 0.00022 -0.01920 D100 -0.04211 0.00000 0.00001 0.00005 0.00006 -0.04204 D101 3.09424 0.00000 -0.00013 0.00008 -0.00005 3.09419 D102 -2.12327 0.00000 0.00035 0.00011 0.00046 -2.12280 D103 -0.03524 0.00002 0.00045 0.00018 0.00063 -0.03461 D104 2.12796 -0.00002 0.00037 -0.00008 0.00029 2.12825 D105 1.02330 0.00000 0.00049 0.00008 0.00057 1.02386 D106 3.11133 0.00002 0.00058 0.00015 0.00073 3.11206 D107 -1.00866 -0.00002 0.00050 -0.00011 0.00040 -1.00827 D108 2.90055 0.00001 0.00072 0.00115 0.00187 2.90242 D109 -1.32676 0.00001 0.00085 0.00113 0.00197 -1.32478 D110 0.74789 0.00000 0.00077 0.00131 0.00208 0.74997 D111 2.95105 0.00001 -0.00014 -0.00056 -0.00070 2.95034 D112 -1.20556 0.00000 -0.00019 -0.00058 -0.00078 -1.20634 D113 0.83938 0.00001 -0.00017 -0.00060 -0.00078 0.83860 D114 0.91503 0.00001 -0.00019 -0.00065 -0.00084 0.91419 D115 3.04161 -0.00001 -0.00025 -0.00067 -0.00092 3.04070 D116 -1.19664 0.00000 -0.00023 -0.00069 -0.00091 -1.19755 D117 -1.19383 0.00001 -0.00016 -0.00082 -0.00098 -1.19481 D118 0.93275 0.00000 -0.00022 -0.00084 -0.00106 0.93170 D119 2.97769 0.00000 -0.00019 -0.00086 -0.00105 2.97663 D120 1.04202 -0.00004 -0.00044 -0.00104 -0.00148 1.04054 D121 -3.11859 -0.00001 -0.00037 -0.00091 -0.00129 -3.11988 D122 -1.02861 -0.00001 -0.00038 -0.00101 -0.00138 -1.03000 D123 -1.07391 -0.00001 -0.00032 -0.00086 -0.00118 -1.07509 D124 1.04867 0.00002 -0.00025 -0.00073 -0.00098 1.04769 D125 3.13864 0.00001 -0.00026 -0.00082 -0.00108 3.13756 D126 -3.11866 -0.00003 -0.00042 -0.00095 -0.00137 -3.12002 D127 -0.99608 0.00000 -0.00035 -0.00082 -0.00117 -0.99725 D128 1.09390 0.00000 -0.00036 -0.00092 -0.00127 1.09262 D129 -3.09525 0.00001 -0.00033 -0.00007 -0.00040 -3.09565 D130 1.04430 0.00000 -0.00038 -0.00009 -0.00047 1.04383 D131 -1.03358 -0.00001 -0.00039 -0.00014 -0.00054 -1.03411 D132 -3.13778 0.00001 0.00008 -0.00038 -0.00030 -3.13808 D133 -1.05596 0.00001 -0.00002 -0.00040 -0.00042 -1.05638 D134 1.00687 0.00000 -0.00004 -0.00051 -0.00055 1.00632 D135 -1.03737 -0.00001 0.00013 -0.00033 -0.00021 -1.03757 D136 1.04445 -0.00001 0.00003 -0.00035 -0.00033 1.04412 D137 3.10728 -0.00002 0.00001 -0.00047 -0.00046 3.10683 D138 1.05229 0.00001 0.00011 -0.00026 -0.00015 1.05214 D139 3.13411 0.00001 0.00001 -0.00028 -0.00027 3.13384 D140 -1.08625 0.00000 0.00000 -0.00039 -0.00040 -1.08664 D141 -2.82983 0.00000 0.00104 0.00111 0.00215 -2.82768 D142 0.32229 0.00000 0.00035 0.00149 0.00184 0.32413 D143 1.35223 0.00000 0.00114 0.00119 0.00233 1.35456 D144 -1.77883 0.00001 0.00046 0.00156 0.00202 -1.77682 D145 -0.66487 0.00001 0.00113 0.00123 0.00236 -0.66251 D146 2.48725 0.00001 0.00044 0.00160 0.00204 2.48929 D147 -3.10909 0.00000 -0.00027 0.00017 -0.00009 -3.10918 D148 0.02234 0.00000 0.00039 -0.00018 0.00021 0.02255 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006967 0.001800 NO RMS Displacement 0.001739 0.001200 NO Predicted change in Energy=-2.925086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.615218 -3.321189 0.679307 2 6 0 1.293240 -2.002907 0.329606 3 6 0 0.654010 -0.740666 0.386068 4 6 0 1.488041 0.377525 0.112199 5 7 0 2.778114 0.230739 -0.216710 6 6 0 3.268934 -1.008930 -0.250557 7 7 0 2.590580 -2.126552 0.004245 8 7 0 4.613183 -1.155843 -0.617504 9 16 0 5.711792 0.168429 -0.415220 10 8 0 7.031430 -0.391137 -0.719163 11 8 0 5.477603 0.839681 0.863327 12 6 0 5.260775 1.281328 -1.755938 13 1 0 5.941069 2.133522 -1.683883 14 1 0 5.405181 0.755084 -2.700696 15 1 0 4.224867 1.585168 -1.612396 16 6 0 5.183600 -2.509492 -0.684671 17 1 0 5.210134 -2.982255 0.302392 18 1 0 4.560289 -3.115244 -1.344461 19 1 0 6.192929 -2.435979 -1.084381 20 6 0 1.042920 1.797100 0.181261 21 6 0 1.953483 2.753870 0.668996 22 6 0 1.610025 4.100268 0.737324 23 6 0 0.351127 4.492145 0.293160 24 6 0 -0.567009 3.580247 -0.212235 25 6 0 -0.216535 2.232031 -0.261521 26 1 0 -0.925684 1.517494 -0.661865 27 1 0 -1.534138 3.928196 -0.559525 28 9 0 0.013489 5.796493 0.351064 29 1 0 2.297931 4.843578 1.126801 30 1 0 2.934143 2.425042 0.997712 31 6 0 -0.754329 -0.547671 0.792358 32 6 0 -1.817385 -1.209092 0.315724 33 6 0 -3.233745 -0.982606 0.779982 34 1 0 -3.614633 -1.952143 1.162210 35 8 0 -3.242139 -0.013855 1.808195 36 1 0 -4.172412 0.259131 1.919532 37 6 0 -4.143861 -0.576202 -0.403324 38 6 0 -5.632101 -0.591573 -0.052126 39 8 0 -5.841487 0.326441 1.022593 40 1 0 -6.788453 0.263254 1.251935 41 6 0 -6.514928 -0.214045 -1.252455 42 6 0 -7.986019 -0.225210 -0.901334 43 8 0 -8.776157 -0.281961 -1.989734 44 1 0 -9.698556 -0.254626 -1.669216 45 8 0 -8.439681 -0.177856 0.228962 46 1 0 -6.261661 0.800648 -1.588454 47 1 0 -6.347081 -0.882878 -2.103670 48 1 0 -5.906835 -1.608432 0.274594 49 1 0 -3.854662 0.429343 -0.734911 50 1 0 -3.979865 -1.263379 -1.243701 51 1 0 -1.702271 -1.964781 -0.460791 52 1 0 -0.943694 0.225313 1.533722 53 1 0 -0.372176 -3.099720 1.089698 54 6 0 0.436702 -4.183587 -0.585283 55 1 0 1.409472 -4.402438 -1.038327 56 1 0 -0.047945 -5.133925 -0.333437 57 1 0 -0.178680 -3.678542 -1.339569 58 6 0 1.416424 -4.081342 1.752079 59 1 0 1.518221 -3.486214 2.666411 60 1 0 0.903145 -5.014573 2.011435 61 1 0 2.420086 -4.322882 1.391407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760110 0.0516075 0.0424476 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.0168031909 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.21D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000176 -0.000009 0.000066 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) = -1968.77235929 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 -0.000016976 0.000055257 -0.000010500 2 6 0.000018252 -0.000021068 0.000024426 3 6 -0.000001322 0.000024634 0.000015106 4 6 0.000007766 -0.000004374 -0.000024757 5 7 -0.000014641 0.000012593 -0.000019595 6 6 0.000004025 -0.000004568 0.000025747 7 7 0.000001252 0.000001030 -0.000010074 8 7 0.000018436 -0.000020807 -0.000003498 9 16 -0.000001416 0.000012179 0.000013961 10 8 -0.000005567 0.000004477 0.000001090 11 8 -0.000009320 -0.000012225 0.000002391 12 6 -0.000006814 0.000000742 -0.000013502 13 1 0.000009825 -0.000000871 0.000005897 14 1 -0.000002577 0.000003974 0.000002266 15 1 0.000005802 0.000002752 0.000001368 16 6 -0.000007686 0.000012798 -0.000002305 17 1 0.000004336 -0.000000347 0.000000147 18 1 -0.000002162 0.000000184 0.000001068 19 1 0.000001140 -0.000000396 0.000003934 20 6 0.000008452 -0.000020501 0.000003987 21 6 0.000005178 0.000011610 0.000008493 22 6 -0.000006104 -0.000004096 -0.000003396 23 6 0.000003654 -0.000004778 -0.000000996 24 6 0.000001738 0.000005555 0.000000617 25 6 -0.000005403 0.000011526 -0.000007851 26 1 0.000001610 -0.000004365 -0.000003569 27 1 -0.000002298 -0.000004791 0.000000946 28 9 0.000001674 -0.000000413 -0.000001104 29 1 0.000002582 -0.000001498 0.000001654 30 1 -0.000000116 -0.000003801 0.000000434 31 6 -0.000030217 -0.000020324 -0.000011291 32 6 -0.000008174 0.000000351 0.000014376 33 6 0.000009984 -0.000011448 -0.000016547 34 1 0.000000162 0.000002385 0.000003666 35 8 0.000026655 -0.000010069 0.000016388 36 1 -0.000006645 0.000002301 -0.000006304 37 6 0.000001381 -0.000003907 -0.000001433 38 6 0.000005280 0.000017280 0.000010371 39 8 -0.000003504 -0.000006485 -0.000020608 40 1 0.000001617 -0.000001848 0.000007953 41 6 0.000000335 -0.000017512 0.000004272 42 6 -0.000014374 0.000011352 -0.000050843 43 8 -0.000002515 -0.000011392 0.000009596 44 1 -0.000002432 0.000003905 -0.000001361 45 8 -0.000003520 0.000011197 0.000022093 46 1 -0.000001764 0.000007740 0.000004322 47 1 0.000002236 -0.000000348 0.000001325 48 1 0.000001685 -0.000003455 -0.000003000 49 1 -0.000005565 0.000005283 0.000000031 50 1 -0.000000788 -0.000000655 0.000000317 51 1 0.000012267 0.000001871 -0.000000013 52 1 0.000002420 -0.000002950 0.000008416 53 1 -0.000003505 -0.000013303 -0.000001915 54 6 -0.000007670 -0.000014775 -0.000003580 55 1 0.000004414 0.000004909 0.000001982 56 1 -0.000001681 -0.000000951 -0.000004577 57 1 -0.000001283 0.000005459 0.000001164 58 6 0.000011747 -0.000000976 0.000005107 59 1 -0.000002095 -0.000000746 -0.000002187 60 1 -0.000000024 -0.000000562 -0.000000745 61 1 0.000002255 -0.000002740 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055257 RMS 0.000010705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000061713 RMS 0.000009868 Search for a local minimum. Step number 29 out of a maximum of 327 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 20 21 22 23 24 25 26 27 28 29 DE= -3.96D-07 DEPred=-2.93D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.46D-03 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 -1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00231 0.00241 0.00368 0.00433 Eigenvalues --- 0.00480 0.00507 0.00521 0.00694 0.00884 Eigenvalues --- 0.00939 0.01127 0.01238 0.01433 0.01560 Eigenvalues --- 0.01691 0.01999 0.02038 0.02432 0.02622 Eigenvalues --- 0.02682 0.02710 0.02738 0.02771 0.02782 Eigenvalues --- 0.02808 0.02827 0.02856 0.02869 0.02883 Eigenvalues --- 0.02893 0.02929 0.02937 0.03051 0.03251 Eigenvalues --- 0.03567 0.03900 0.04080 0.04104 0.04435 Eigenvalues --- 0.04614 0.04799 0.04880 0.05160 0.05236 Eigenvalues --- 0.05368 0.05427 0.05460 0.05532 0.05550 Eigenvalues --- 0.05603 0.05722 0.06051 0.06089 0.06393 Eigenvalues --- 0.07595 0.07700 0.07907 0.07986 0.08294 Eigenvalues --- 0.09053 0.09402 0.09728 0.12020 0.12732 Eigenvalues --- 0.13253 0.15251 0.15624 0.15749 0.15866 Eigenvalues --- 0.15944 0.15972 0.15989 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16020 Eigenvalues --- 0.16039 0.16072 0.16078 0.16104 0.16168 Eigenvalues --- 0.16189 0.16280 0.17333 0.17864 0.18378 Eigenvalues --- 0.18633 0.19560 0.19968 0.21007 0.21986 Eigenvalues --- 0.22142 0.22335 0.22981 0.23607 0.23907 Eigenvalues --- 0.24040 0.24518 0.24620 0.24913 0.24987 Eigenvalues --- 0.25012 0.25028 0.25074 0.25270 0.25851 Eigenvalues --- 0.26549 0.26877 0.27807 0.28018 0.28238 Eigenvalues --- 0.28772 0.28809 0.29054 0.30086 0.30829 Eigenvalues --- 0.31031 0.31653 0.31857 0.31951 0.32006 Eigenvalues --- 0.32040 0.32052 0.32064 0.32067 0.32096 Eigenvalues --- 0.32108 0.32129 0.32136 0.32174 0.32182 Eigenvalues --- 0.32271 0.32333 0.32348 0.32378 0.32606 Eigenvalues --- 0.33190 0.33197 0.33376 0.33543 0.33754 Eigenvalues --- 0.34290 0.34515 0.37523 0.38676 0.43134 Eigenvalues --- 0.44756 0.45490 0.46388 0.46957 0.49420 Eigenvalues --- 0.50172 0.50343 0.51426 0.52043 0.53054 Eigenvalues --- 0.53257 0.54588 0.55093 0.56320 0.56431 Eigenvalues --- 0.56544 0.56954 0.57277 0.59611 0.59852 Eigenvalues --- 0.61125 0.68023 0.70882 0.72667 0.76202 Eigenvalues --- 0.78749 1.01601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.32998202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18101 -0.12637 -0.09528 0.04579 -0.00515 Iteration 1 RMS(Cart)= 0.00058664 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87827 0.00002 0.00000 0.00005 0.00005 2.87831 R2 2.06354 0.00000 0.00001 -0.00002 -0.00001 2.06353 R3 2.91213 0.00001 -0.00002 0.00004 0.00002 2.91215 R4 2.90957 -0.00001 0.00003 -0.00004 -0.00001 2.90956 R5 2.67585 0.00000 -0.00001 -0.00001 -0.00002 2.67583 R6 2.53832 0.00001 -0.00002 0.00000 -0.00001 2.53831 R7 2.68645 -0.00003 -0.00001 -0.00004 -0.00005 2.68639 R8 2.79382 0.00000 -0.00002 -0.00004 -0.00006 2.79376 R9 2.53112 0.00000 0.00000 0.00000 0.00000 2.53111 R10 2.81442 0.00000 0.00001 0.00002 0.00003 2.81445 R11 2.52038 -0.00002 0.00000 -0.00002 -0.00002 2.52036 R12 2.51707 0.00001 0.00000 0.00001 0.00001 2.51709 R13 2.64780 0.00000 0.00000 -0.00001 -0.00001 2.64779 R14 3.27395 0.00001 0.00000 0.00005 0.00005 3.27400 R15 2.77877 0.00000 0.00001 0.00000 0.00001 2.77877 R16 2.76891 0.00001 0.00002 0.00000 0.00001 2.76893 R17 2.76450 -0.00001 0.00000 -0.00004 -0.00004 2.76446 R18 3.40124 -0.00001 -0.00001 -0.00003 -0.00003 3.40121 R19 2.06511 0.00000 0.00000 0.00001 0.00001 2.06511 R20 2.06175 0.00000 0.00000 -0.00001 0.00000 2.06175 R21 2.05800 0.00000 0.00000 0.00001 0.00001 2.05801 R22 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R23 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R24 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R25 2.66070 0.00001 -0.00001 0.00001 0.00001 2.66071 R26 2.65333 -0.00001 -0.00001 -0.00002 -0.00003 2.65330 R27 2.62897 0.00000 0.00000 -0.00001 -0.00001 2.62897 R28 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R29 2.62915 0.00000 0.00000 0.00000 0.00000 2.62915 R30 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R31 2.62526 0.00000 0.00000 -0.00001 -0.00001 2.62525 R32 2.54845 0.00000 -0.00001 0.00000 -0.00001 2.54844 R33 2.63408 0.00000 0.00000 0.00001 0.00001 2.63409 R34 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R35 2.04731 0.00001 0.00000 0.00001 0.00001 2.04732 R36 2.53163 0.00000 0.00000 -0.00001 0.00000 2.53163 R37 2.05536 0.00000 0.00001 0.00001 0.00002 2.05538 R38 2.84898 0.00002 0.00001 0.00003 0.00003 2.84901 R39 2.05910 -0.00001 -0.00002 0.00000 -0.00001 2.05909 R40 2.09681 0.00000 -0.00001 -0.00002 -0.00002 2.09679 R41 2.66965 0.00001 0.00000 0.00006 0.00005 2.66970 R42 2.92370 -0.00002 0.00004 0.00000 0.00004 2.92374 R43 1.84413 -0.00001 -0.00002 0.00000 -0.00002 1.84411 R44 2.88976 -0.00001 0.00001 -0.00003 -0.00002 2.88974 R45 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R46 2.07469 0.00000 -0.00001 0.00000 -0.00001 2.07468 R47 2.70014 -0.00001 -0.00002 -0.00002 -0.00004 2.70009 R48 2.90471 -0.00001 0.00000 -0.00001 -0.00001 2.90470 R49 2.08404 0.00000 0.00001 0.00000 0.00001 2.08405 R50 1.84511 0.00000 0.00000 0.00000 0.00000 1.84511 R51 2.85812 -0.00002 -0.00001 -0.00004 -0.00005 2.85808 R52 2.07581 0.00000 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-0.00040 -1.07549 D124 1.04769 0.00000 -0.00020 -0.00021 -0.00041 1.04728 D125 3.13756 0.00000 -0.00023 -0.00021 -0.00044 3.13713 D126 -3.12002 0.00000 -0.00027 -0.00024 -0.00051 -3.12053 D127 -0.99725 0.00000 -0.00024 -0.00027 -0.00051 -0.99776 D128 1.09262 0.00000 -0.00027 -0.00027 -0.00054 1.09209 D129 -3.09565 0.00000 -0.00019 -0.00032 -0.00051 -3.09616 D130 1.04383 -0.00001 -0.00023 -0.00031 -0.00054 1.04328 D131 -1.03411 0.00000 -0.00020 -0.00028 -0.00048 -1.03460 D132 -3.13808 0.00000 -0.00016 -0.00004 -0.00020 -3.13828 D133 -1.05638 0.00000 -0.00021 -0.00015 -0.00036 -1.05675 D134 1.00632 0.00001 -0.00022 -0.00008 -0.00029 1.00603 D135 -1.03757 0.00000 -0.00012 -0.00005 -0.00017 -1.03774 D136 1.04412 0.00000 -0.00017 -0.00016 -0.00033 1.04379 D137 3.10683 0.00001 -0.00017 -0.00008 -0.00026 3.10657 D138 1.05214 0.00000 -0.00014 -0.00006 -0.00020 1.05194 D139 3.13384 -0.00001 -0.00020 -0.00017 -0.00036 3.13347 D140 -1.08664 0.00000 -0.00020 -0.00009 -0.00029 -1.08693 D141 -2.82768 -0.00001 0.00039 0.00028 0.00068 -2.82700 D142 0.32413 0.00001 0.00031 0.00054 0.00084 0.32497 D143 1.35456 0.00000 0.00046 0.00041 0.00087 1.35543 D144 -1.77682 0.00002 0.00037 0.00066 0.00104 -1.77578 D145 -0.66251 -0.00001 0.00044 0.00032 0.00075 -0.66176 D146 2.48929 0.00001 0.00035 0.00057 0.00092 2.49022 D147 -3.10918 0.00001 -0.00002 0.00013 0.00011 -3.10907 D148 0.02255 -0.00001 0.00006 -0.00012 -0.00005 0.02250 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002692 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-7.920945D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.615543 -3.321260 0.679692 2 6 0 1.293368 -2.002912 0.329752 3 6 0 0.654069 -0.740713 0.386074 4 6 0 1.488041 0.377480 0.112180 5 7 0 2.778154 0.230777 -0.216603 6 6 0 3.269034 -1.008856 -0.250428 7 7 0 2.590708 -2.126499 0.004393 8 7 0 4.613256 -1.155719 -0.617471 9 16 0 5.711816 0.168689 -0.415593 10 8 0 7.031432 -0.390803 -0.719808 11 8 0 5.477909 0.840050 0.862925 12 6 0 5.260337 1.281410 -1.756281 13 1 0 5.940271 2.133894 -1.684196 14 1 0 5.404956 0.755267 -2.701061 15 1 0 4.224323 1.584875 -1.612691 16 6 0 5.183816 -2.509324 -0.684403 17 1 0 5.210317 -2.981919 0.302742 18 1 0 4.560637 -3.115254 -1.344154 19 1 0 6.193164 -2.435733 -1.084053 20 6 0 1.042769 1.797027 0.181211 21 6 0 1.953119 2.753847 0.669255 22 6 0 1.609446 4.100180 0.737719 23 6 0 0.350551 4.491928 0.293425 24 6 0 -0.567346 3.579977 -0.212291 25 6 0 -0.216662 2.231817 -0.261726 26 1 0 -0.925638 1.517241 -0.662327 27 1 0 -1.534447 3.927837 -0.559751 28 9 0 0.012692 5.796206 0.351523 29 1 0 2.297154 4.843547 1.127438 30 1 0 2.933790 2.425111 0.998029 31 6 0 -0.754315 -0.547653 0.792060 32 6 0 -1.817411 -1.209250 0.315766 33 6 0 -3.233749 -0.982319 0.779929 34 1 0 -3.614727 -1.951536 1.162844 35 8 0 -3.242079 -0.012765 1.807422 36 1 0 -4.172390 0.259979 1.918942 37 6 0 -4.143831 -0.576561 -0.403651 38 6 0 -5.632051 -0.591797 -0.052416 39 8 0 -5.841361 0.326173 1.022324 40 1 0 -6.788423 0.263452 1.251405 41 6 0 -6.514899 -0.214137 -1.252681 42 6 0 -7.985914 -0.225511 -0.901356 43 8 0 -8.776234 -0.282999 -1.989584 44 1 0 -9.698566 -0.255641 -1.668879 45 8 0 -8.439358 -0.177552 0.229009 46 1 0 -6.261749 0.800703 -1.588355 47 1 0 -6.347005 -0.882716 -2.104074 48 1 0 -5.906894 -1.608653 0.274247 49 1 0 -3.854553 0.428837 -0.735615 50 1 0 -3.979802 -1.264107 -1.243714 51 1 0 -1.702452 -1.965442 -0.460273 52 1 0 -0.943791 0.225782 1.532936 53 1 0 -0.372161 -3.099913 1.089393 54 6 0 0.437942 -4.184183 -0.584681 55 1 0 1.411015 -4.402857 -1.037135 56 1 0 -0.046542 -5.134606 -0.332807 57 1 0 -0.177220 -3.679549 -1.339424 58 6 0 1.416352 -4.080696 1.753262 59 1 0 1.517407 -3.485149 2.667398 60 1 0 0.903210 -5.013986 2.012680 61 1 0 2.420279 -4.322050 1.393225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760162 0.0516078 0.0424484 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.0350594318 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.21D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000001 -0.000026 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) = -1968.77235944 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0081 Calling FoFJK, ICntrl= 2127 FMM=T 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 0.000001022 0.000028487 -0.000000630 2 6 0.000007565 -0.000007232 0.000006080 3 6 0.000002389 0.000003148 -0.000003006 4 6 0.000007153 0.000000507 0.000002366 5 7 -0.000002587 0.000011467 -0.000007577 6 6 -0.000001448 -0.000015804 0.000016235 7 7 -0.000007990 0.000014540 -0.000007889 8 7 0.000010357 -0.000013897 -0.000002991 9 16 -0.000017440 -0.000001236 0.000001208 10 8 0.000003427 0.000002180 0.000003090 11 8 0.000007428 0.000005416 0.000007769 12 6 -0.000006930 -0.000001597 -0.000002258 13 1 0.000006394 -0.000001219 0.000003188 14 1 -0.000000395 0.000003202 0.000000452 15 1 0.000003215 0.000002183 -0.000001558 16 6 -0.000004610 0.000011747 -0.000000271 17 1 0.000002244 -0.000001094 -0.000000357 18 1 -0.000000774 -0.000000615 0.000000892 19 1 0.000001553 0.000000462 0.000000583 20 6 -0.000004905 -0.000005961 -0.000007053 21 6 0.000001895 0.000001275 0.000007636 22 6 -0.000003114 -0.000000653 -0.000001292 23 6 0.000001339 -0.000002682 -0.000001407 24 6 0.000001239 -0.000000288 -0.000001360 25 6 0.000000958 -0.000000197 -0.000000432 26 1 0.000000073 -0.000000450 0.000000882 27 1 -0.000000550 -0.000002278 0.000000445 28 9 0.000002379 -0.000001982 0.000002110 29 1 0.000001090 -0.000001821 0.000000859 30 1 0.000001289 -0.000001559 -0.000000135 31 6 -0.000005897 -0.000004274 -0.000005703 32 6 0.000000679 0.000007992 0.000004391 33 6 0.000016831 -0.000017437 0.000004934 34 1 0.000001544 0.000004664 0.000001058 35 8 -0.000008886 -0.000001019 0.000001821 36 1 -0.000003068 -0.000007343 -0.000010554 37 6 -0.000000940 0.000018315 0.000001724 38 6 0.000002726 0.000013081 0.000002722 39 8 -0.000003559 -0.000002443 -0.000003851 40 1 -0.000000958 -0.000001727 -0.000002625 41 6 -0.000001350 -0.000011794 0.000007983 42 6 -0.000011821 -0.000002607 -0.000028535 43 8 0.000002822 0.000001526 0.000003021 44 1 0.000000986 -0.000002248 -0.000002927 45 8 0.000007054 -0.000004607 0.000010301 46 1 -0.000001971 0.000004330 -0.000000796 47 1 0.000002310 -0.000000014 -0.000000971 48 1 -0.000001526 0.000000626 -0.000000285 49 1 -0.000001924 -0.000002454 -0.000001713 50 1 -0.000000067 -0.000003047 -0.000001949 51 1 0.000004093 -0.000001114 0.000001713 52 1 -0.000003021 -0.000000833 0.000001986 53 1 -0.000001823 -0.000004659 -0.000000108 54 6 -0.000004145 -0.000007476 -0.000006765 55 1 -0.000000158 0.000001380 0.000001444 56 1 -0.000000002 0.000003459 0.000001700 57 1 -0.000002879 0.000003320 0.000000449 58 6 0.000012056 -0.000014629 0.000007661 59 1 -0.000003292 0.000001808 -0.000001923 60 1 -0.000001752 0.000001833 0.000000332 61 1 -0.000004330 0.000003342 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028535 RMS 0.000006260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000026791 RMS 0.000004317 Search for a local minimum. Step number 30 out of a maximum of 327 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 20 21 22 23 24 25 26 27 28 29 30 DE= -1.58D-07 DEPred=-7.92D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 4.15D-03 DXMaxT set to 1.16D+00 ITU= 0 0 1 1 1 0 1 1 1 1 -1 1 0 -1 1 1 1 0 1 0 ITU= -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00231 0.00238 0.00358 0.00434 Eigenvalues --- 0.00444 0.00506 0.00522 0.00686 0.00929 Eigenvalues --- 0.00947 0.01128 0.01251 0.01435 0.01565 Eigenvalues --- 0.01697 0.02008 0.02036 0.02432 0.02596 Eigenvalues --- 0.02690 0.02717 0.02742 0.02775 0.02779 Eigenvalues --- 0.02806 0.02826 0.02857 0.02869 0.02884 Eigenvalues --- 0.02893 0.02929 0.02965 0.03062 0.03256 Eigenvalues --- 0.03561 0.03889 0.04048 0.04123 0.04432 Eigenvalues --- 0.04659 0.04817 0.04886 0.05128 0.05190 Eigenvalues --- 0.05371 0.05396 0.05440 0.05528 0.05562 Eigenvalues --- 0.05636 0.05662 0.06049 0.06072 0.06377 Eigenvalues --- 0.07598 0.07713 0.07908 0.07997 0.08329 Eigenvalues --- 0.09052 0.09379 0.09729 0.12000 0.12750 Eigenvalues --- 0.13207 0.15249 0.15510 0.15741 0.15854 Eigenvalues --- 0.15948 0.15979 0.15998 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16018 0.16035 Eigenvalues --- 0.16057 0.16068 0.16104 0.16122 0.16194 Eigenvalues --- 0.16224 0.16404 0.17477 0.17869 0.18379 Eigenvalues --- 0.18853 0.19449 0.20072 0.21061 0.21579 Eigenvalues --- 0.21996 0.22313 0.22995 0.23586 0.23907 Eigenvalues --- 0.23992 0.24530 0.24616 0.24935 0.24981 Eigenvalues --- 0.25014 0.25076 0.25099 0.25267 0.25750 Eigenvalues --- 0.26860 0.26906 0.27799 0.27965 0.28252 Eigenvalues --- 0.28727 0.28966 0.29054 0.30059 0.30889 Eigenvalues --- 0.31054 0.31653 0.31873 0.31971 0.32009 Eigenvalues --- 0.32041 0.32049 0.32065 0.32069 0.32103 Eigenvalues --- 0.32107 0.32124 0.32146 0.32177 0.32187 Eigenvalues --- 0.32293 0.32349 0.32369 0.32387 0.32652 Eigenvalues --- 0.33190 0.33197 0.33371 0.33533 0.33768 Eigenvalues --- 0.34360 0.34483 0.38401 0.39880 0.43116 Eigenvalues --- 0.44882 0.45149 0.46415 0.46581 0.49523 Eigenvalues --- 0.50175 0.50532 0.51512 0.52017 0.53057 Eigenvalues --- 0.53362 0.54564 0.55050 0.56352 0.56433 Eigenvalues --- 0.56558 0.56964 0.57281 0.59608 0.59837 Eigenvalues --- 0.61148 0.65962 0.70672 0.72584 0.75857 Eigenvalues --- 0.78611 1.01600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.27569301D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15521 -0.05527 -0.16717 0.05325 0.01398 Iteration 1 RMS(Cart)= 0.00031603 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87831 0.00000 0.00000 0.00002 0.00002 2.87833 R2 2.06353 0.00000 0.00001 -0.00001 0.00000 2.06353 R3 2.91215 0.00001 0.00001 0.00002 0.00003 2.91218 R4 2.90956 -0.00001 -0.00001 -0.00003 -0.00004 2.90952 R5 2.67583 0.00001 -0.00001 0.00000 -0.00001 2.67582 R6 2.53831 0.00001 0.00000 0.00002 0.00001 2.53832 R7 2.68639 0.00000 -0.00002 0.00001 -0.00001 2.68638 R8 2.79376 0.00000 -0.00001 -0.00001 -0.00001 2.79374 R9 2.53111 0.00000 0.00000 0.00000 0.00000 2.53112 R10 2.81445 0.00000 0.00000 0.00000 0.00001 2.81446 R11 2.52036 -0.00001 -0.00001 -0.00001 -0.00002 2.52034 R12 2.51709 0.00001 0.00000 0.00001 0.00001 2.51710 R13 2.64779 0.00000 0.00000 0.00000 0.00000 2.64779 R14 3.27400 0.00001 0.00003 0.00003 0.00006 3.27406 R15 2.77877 0.00000 0.00001 0.00000 0.00002 2.77879 R16 2.76893 0.00000 0.00001 -0.00002 -0.00001 2.76892 R17 2.76446 0.00001 0.00001 0.00001 0.00002 2.76448 R18 3.40121 0.00000 -0.00001 -0.00001 -0.00002 3.40118 R19 2.06511 0.00000 0.00000 0.00000 0.00000 2.06512 R20 2.06175 0.00000 0.00000 -0.00001 -0.00001 2.06175 R21 2.05801 0.00000 0.00000 0.00001 0.00001 2.05802 R22 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R23 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 R24 2.05617 0.00000 0.00000 0.00000 0.00000 2.05617 R25 2.66071 0.00000 0.00000 0.00001 0.00001 2.66072 R26 2.65330 0.00000 -0.00001 0.00000 -0.00001 2.65329 R27 2.62897 0.00000 0.00000 0.00000 -0.00001 2.62896 R28 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R29 2.62915 0.00000 0.00000 0.00000 0.00000 2.62915 R30 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R31 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R32 2.54844 0.00000 0.00000 0.00000 0.00000 2.54845 R33 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R34 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R35 2.04732 0.00000 0.00000 -0.00001 0.00000 2.04732 R36 2.53163 0.00000 -0.00001 0.00000 0.00000 2.53163 R37 2.05538 0.00000 0.00001 0.00000 0.00000 2.05538 R38 2.84901 0.00001 0.00001 0.00003 0.00004 2.84905 R39 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 R40 2.09679 0.00000 -0.00001 0.00000 -0.00001 2.09678 R41 2.66970 -0.00002 0.00001 -0.00003 -0.00002 2.66968 R42 2.92374 -0.00001 0.00001 -0.00004 -0.00003 2.92371 R43 1.84411 0.00000 -0.00001 0.00000 -0.00001 1.84410 R44 2.88974 0.00000 -0.00001 0.00002 0.00001 2.88974 R45 2.07415 0.00000 0.00000 0.00000 0.00000 2.07415 R46 2.07468 0.00000 0.00000 0.00001 0.00000 2.07469 R47 2.70009 -0.00001 -0.00001 -0.00002 -0.00003 2.70006 R48 2.90470 0.00001 0.00001 0.00004 0.00005 2.90475 R49 2.08405 0.00000 0.00000 0.00000 0.00000 2.08406 R50 1.84511 0.00000 0.00000 0.00000 0.00000 1.84511 R51 2.85808 0.00001 0.00000 0.00001 0.00001 2.85809 R52 2.07583 0.00000 0.00000 0.00000 0.00000 2.07583 R53 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 R54 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R55 2.30332 0.00000 0.00000 0.00000 0.00000 2.30333 R56 1.84604 0.00000 0.00000 0.00000 0.00000 1.84604 R57 2.06958 0.00000 -0.00001 0.00000 0.00000 2.06958 R58 2.07136 0.00000 0.00000 -0.00001 0.00000 2.07136 R59 2.07243 0.00000 -0.00001 0.00000 0.00000 2.07243 R60 2.07055 0.00000 0.00000 0.00000 -0.00001 2.07054 R61 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R62 2.06642 0.00000 0.00000 0.00001 0.00001 2.06643 A1 1.88944 0.00000 0.00000 0.00001 0.00001 1.88945 A2 1.92566 0.00000 -0.00003 -0.00004 -0.00007 1.92559 A3 1.93442 0.00001 -0.00001 0.00006 0.00005 1.93447 A4 1.89346 0.00000 0.00000 -0.00004 -0.00004 1.89343 A5 1.88475 0.00000 0.00002 0.00003 0.00005 1.88480 A6 1.93460 -0.00001 0.00002 -0.00003 -0.00001 1.93459 A7 2.16697 0.00001 0.00002 0.00000 0.00002 2.16699 A8 1.98869 -0.00001 -0.00002 -0.00001 -0.00003 1.98866 A9 2.12671 0.00000 0.00000 0.00001 0.00001 2.12672 A10 2.01377 0.00000 0.00000 -0.00001 -0.00001 2.01376 A11 2.16209 0.00002 0.00001 0.00003 0.00004 2.16213 A12 2.10489 -0.00002 -0.00001 -0.00002 -0.00003 2.10486 A13 2.12492 0.00000 0.00000 0.00000 0.00000 2.12493 A14 2.17172 0.00000 -0.00002 0.00002 0.00000 2.17172 A15 1.98640 0.00000 0.00001 -0.00002 -0.00001 1.98639 A16 2.05165 0.00000 -0.00001 0.00002 0.00001 2.05166 A17 2.19889 0.00000 0.00001 -0.00002 -0.00001 2.19888 A18 2.04560 0.00000 0.00001 0.00000 0.00001 2.04562 A19 2.03838 0.00000 -0.00002 0.00002 0.00000 2.03838 A20 2.04992 0.00000 -0.00001 0.00000 0.00000 2.04992 A21 2.09170 0.00000 0.00001 -0.00001 -0.00001 2.09170 A22 2.07220 0.00000 -0.00001 0.00000 -0.00002 2.07219 A23 2.05213 0.00000 -0.00001 -0.00002 -0.00003 2.05209 A24 1.82862 0.00001 0.00000 0.00003 0.00003 1.82864 A25 1.92973 0.00000 0.00001 0.00001 0.00002 1.92975 A26 1.79953 -0.00001 -0.00002 -0.00004 -0.00006 1.79947 A27 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A28 1.88318 0.00000 0.00001 0.00003 0.00004 1.88321 A29 1.90411 0.00000 0.00000 -0.00003 -0.00003 1.90409 A30 1.85154 0.00001 0.00000 0.00004 0.00004 1.85157 A31 1.88983 0.00000 0.00002 -0.00001 0.00001 1.88984 A32 1.88881 -0.00001 -0.00001 -0.00004 -0.00005 1.88876 A33 1.92926 0.00000 0.00000 0.00002 0.00002 1.92929 A34 1.94531 0.00000 -0.00002 -0.00003 -0.00005 1.94525 A35 1.95481 0.00000 0.00001 0.00002 0.00003 1.95485 A36 1.94521 0.00000 0.00000 0.00000 -0.00001 1.94521 A37 1.89344 0.00000 0.00001 -0.00001 0.00000 1.89344 A38 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89061 A39 1.89577 0.00000 0.00000 0.00000 0.00000 1.89576 A40 1.91552 0.00000 0.00000 0.00002 0.00003 1.91554 A41 1.92330 0.00000 -0.00001 -0.00001 -0.00001 1.92329 A42 2.06063 0.00000 0.00000 0.00000 -0.00001 2.06063 A43 2.15161 0.00000 0.00000 0.00001 0.00001 2.15162 A44 2.07016 0.00000 0.00001 -0.00001 0.00000 2.07016 A45 2.11179 0.00000 -0.00001 0.00001 0.00000 2.11179 A46 2.07532 0.00000 0.00000 -0.00001 -0.00001 2.07531 A47 2.09606 0.00000 0.00000 0.00001 0.00001 2.09607 A48 2.07180 0.00000 0.00000 0.00000 0.00000 2.07180 A49 2.12245 0.00000 0.00000 0.00000 0.00001 2.12245 A50 2.08894 0.00000 0.00000 0.00000 -0.00001 2.08893 A51 2.12853 0.00000 0.00000 0.00000 0.00000 2.12853 A52 2.07745 0.00000 0.00000 0.00000 0.00000 2.07745 A53 2.07720 0.00000 0.00000 0.00000 0.00000 2.07720 A54 2.07326 0.00000 0.00000 0.00000 0.00000 2.07326 A55 2.08873 0.00000 0.00000 -0.00001 0.00000 2.08873 A56 2.12119 0.00000 0.00000 0.00000 0.00000 2.12119 A57 2.11062 0.00000 0.00000 0.00000 0.00000 2.11062 A58 2.09369 0.00000 0.00001 0.00000 0.00001 2.09370 A59 2.07876 0.00000 0.00000 0.00000 -0.00001 2.07876 A60 2.20662 0.00003 0.00005 0.00009 0.00013 2.20676 A61 2.03295 -0.00002 -0.00002 -0.00006 -0.00007 2.03287 A62 2.04329 -0.00001 -0.00003 -0.00003 -0.00006 2.04323 A63 2.16723 0.00000 -0.00002 0.00001 -0.00001 2.16723 A64 2.10856 0.00000 0.00002 0.00002 0.00004 2.10860 A65 2.00738 0.00000 0.00000 -0.00003 -0.00003 2.00735 A66 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-0.00007 -0.00007 3.10450 D34 -0.01751 0.00000 0.00002 -0.00004 -0.00003 -0.01753 D35 -0.87708 0.00000 -0.00004 0.00000 -0.00004 -0.87711 D36 2.29270 0.00000 -0.00001 0.00003 0.00002 2.29272 D37 2.34300 0.00000 -0.00006 0.00004 -0.00001 2.34298 D38 -0.77041 0.00000 -0.00003 0.00007 0.00004 -0.77037 D39 -0.02566 0.00000 0.00005 0.00002 0.00007 -0.02559 D40 3.09834 0.00000 0.00004 0.00000 0.00003 3.09837 D41 2.49532 0.00000 -0.00002 -0.00004 -0.00006 2.49526 D42 -0.68936 0.00000 0.00003 -0.00004 0.00000 -0.68937 D43 -0.62814 0.00000 -0.00001 -0.00001 -0.00001 -0.62815 D44 2.47036 0.00000 0.00005 -0.00001 0.00004 2.47041 D45 0.00910 0.00000 -0.00006 -0.00002 -0.00007 0.00903 D46 3.12301 0.00000 0.00003 -0.00002 0.00001 3.12302 D47 -0.00342 0.00000 0.00003 0.00002 0.00005 -0.00337 D48 -3.11743 0.00000 -0.00006 0.00003 -0.00003 -3.11747 D49 0.40960 0.00000 -0.00006 0.00001 -0.00005 0.40955 D50 -3.12653 -0.00001 -0.00011 -0.00011 -0.00022 -3.12675 D51 -2.75708 0.00000 0.00002 0.00000 0.00002 -2.75706 D52 -0.01003 0.00000 -0.00003 -0.00011 -0.00014 -0.01017 D53 3.01079 0.00000 0.00007 -0.00009 -0.00002 3.01076 D54 0.72980 -0.00001 0.00006 -0.00011 -0.00005 0.72975 D55 -1.30345 0.00000 0.00007 -0.00006 0.00001 -1.30344 D56 0.25929 0.00000 0.00012 0.00002 0.00014 0.25943 D57 -2.02170 0.00000 0.00012 0.00000 0.00012 -2.02159 D58 2.22824 0.00000 0.00012 0.00005 0.00017 2.22840 D59 -1.13635 0.00000 0.00007 0.00021 0.00028 -1.13607 D60 0.95008 0.00000 0.00007 0.00020 0.00027 0.95036 D61 3.03780 0.00000 0.00007 0.00018 0.00025 3.03805 D62 1.61962 0.00000 0.00002 0.00010 0.00012 1.61974 D63 -2.57713 0.00000 0.00002 0.00009 0.00012 -2.57702 D64 -0.48942 0.00000 0.00002 0.00008 0.00010 -0.48932 D65 -3.12561 -0.00001 -0.00017 -0.00032 -0.00050 -3.12611 D66 -1.05440 0.00000 -0.00016 -0.00028 -0.00044 -1.05484 D67 1.06808 0.00000 -0.00014 -0.00029 -0.00043 1.06766 D68 -1.19693 0.00000 -0.00018 -0.00030 -0.00048 -1.19741 D69 0.87428 0.00000 -0.00017 -0.00025 -0.00042 0.87385 D70 2.99676 0.00000 -0.00015 -0.00026 -0.00041 2.99635 D71 1.10621 0.00000 -0.00018 -0.00030 -0.00047 1.10573 D72 -3.10577 0.00000 -0.00017 -0.00025 -0.00042 -3.10619 D73 -0.98328 0.00000 -0.00014 -0.00026 -0.00040 -0.98369 D74 3.12159 0.00000 0.00005 0.00001 0.00006 3.12165 D75 -0.02412 0.00000 0.00007 0.00001 0.00008 -0.02404 D76 0.02103 0.00000 0.00000 0.00001 0.00001 0.02104 D77 -3.12468 0.00000 0.00002 0.00001 0.00002 -3.12465 D78 -3.10653 0.00000 -0.00006 -0.00001 -0.00007 -3.10660 D79 0.01918 0.00000 -0.00007 -0.00001 -0.00008 0.01910 D80 -0.00826 0.00000 -0.00001 -0.00001 -0.00001 -0.00827 D81 3.11746 0.00000 -0.00001 -0.00001 -0.00003 3.11743 D82 -0.01759 0.00000 0.00002 0.00000 0.00002 -0.01758 D83 3.12357 0.00000 0.00000 -0.00001 -0.00001 3.12356 D84 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D85 -0.01386 0.00000 -0.00002 -0.00001 -0.00003 -0.01389 D86 0.00124 0.00000 -0.00002 -0.00001 -0.00004 0.00120 D87 -3.13672 0.00000 -0.00002 -0.00001 -0.00003 -3.13674 D88 -3.13993 0.00000 0.00000 0.00000 -0.00001 -3.13994 D89 0.00530 0.00000 0.00000 0.00000 0.00000 0.00530 D90 0.01118 0.00000 0.00001 0.00002 0.00003 0.01121 D91 -3.12865 0.00000 0.00003 0.00003 0.00006 -3.12859 D92 -3.13405 0.00000 0.00001 0.00001 0.00002 -3.13403 D93 0.00930 0.00000 0.00003 0.00003 0.00005 0.00936 D94 -0.00747 0.00000 0.00000 -0.00001 -0.00001 -0.00748 D95 -3.13332 0.00000 0.00001 0.00000 0.00001 -3.13331 D96 3.13233 0.00000 -0.00002 -0.00002 -0.00004 3.13229 D97 0.00648 0.00000 -0.00001 -0.00001 -0.00002 0.00646 D98 3.12780 0.00000 0.00001 -0.00001 0.00000 3.12781 D99 -0.01907 0.00000 0.00006 -0.00004 0.00002 -0.01905 D100 -0.04212 0.00000 -0.00001 -0.00004 -0.00005 -0.04217 D101 3.09419 0.00000 0.00003 -0.00007 -0.00003 3.09416 D102 -2.12267 0.00000 -0.00003 0.00016 0.00013 -2.12254 D103 -0.03439 0.00000 -0.00002 0.00013 0.00010 -0.03429 D104 2.12832 0.00000 -0.00006 0.00011 0.00005 2.12838 D105 1.02393 0.00000 -0.00008 0.00018 0.00011 1.02404 D106 3.11221 0.00000 -0.00007 0.00015 0.00008 3.11229 D107 -1.00826 0.00000 -0.00010 0.00014 0.00004 -1.00823 D108 2.90297 0.00000 0.00002 0.00034 0.00036 2.90333 D109 -1.32416 0.00000 0.00002 0.00033 0.00035 -1.32381 D110 0.75062 0.00000 0.00005 0.00031 0.00035 0.75097 D111 2.95018 0.00000 0.00003 -0.00016 -0.00013 2.95004 D112 -1.20655 0.00000 0.00002 -0.00013 -0.00011 -1.20667 D113 0.83838 0.00000 0.00001 -0.00014 -0.00013 0.83825 D114 0.91398 0.00000 0.00002 -0.00020 -0.00018 0.91380 D115 3.04043 0.00000 0.00001 -0.00017 -0.00016 3.04027 D116 -1.19782 0.00000 0.00001 -0.00018 -0.00017 -1.19800 D117 -1.19504 0.00000 0.00000 -0.00015 -0.00015 -1.19519 D118 0.93141 0.00000 -0.00001 -0.00012 -0.00013 0.93128 D119 2.97635 0.00000 -0.00001 -0.00013 -0.00015 2.97620 D120 1.03995 0.00000 -0.00008 -0.00010 -0.00017 1.03978 D121 -3.12047 0.00000 -0.00007 -0.00005 -0.00013 -3.12059 D122 -1.03062 0.00000 -0.00008 -0.00008 -0.00016 -1.03078 D123 -1.07549 0.00000 -0.00004 -0.00012 -0.00016 -1.07565 D124 1.04728 0.00000 -0.00004 -0.00007 -0.00011 1.04716 D125 3.13713 0.00000 -0.00005 -0.00010 -0.00015 3.13697 D126 -3.12053 0.00000 -0.00006 -0.00010 -0.00016 -3.12069 D127 -0.99776 0.00000 -0.00006 -0.00006 -0.00011 -0.99788 D128 1.09209 0.00000 -0.00007 -0.00008 -0.00015 1.09194 D129 -3.09616 0.00000 -0.00002 -0.00008 -0.00010 -3.09626 D130 1.04328 0.00000 -0.00001 -0.00011 -0.00012 1.04316 D131 -1.03460 0.00000 -0.00001 -0.00010 -0.00011 -1.03471 D132 -3.13828 0.00000 -0.00002 -0.00011 -0.00013 -3.13841 D133 -1.05675 0.00000 -0.00003 -0.00013 -0.00016 -1.05691 D134 1.00603 0.00000 -0.00003 -0.00013 -0.00017 1.00586 D135 -1.03774 0.00000 -0.00003 -0.00005 -0.00007 -1.03781 D136 1.04379 0.00000 -0.00004 -0.00006 -0.00011 1.04369 D137 3.10657 0.00000 -0.00004 -0.00007 -0.00011 3.10646 D138 1.05194 0.00000 -0.00001 -0.00007 -0.00008 1.05186 D139 3.13347 0.00000 -0.00003 -0.00009 -0.00012 3.13336 D140 -1.08693 0.00000 -0.00003 -0.00009 -0.00012 -1.08706 D141 -2.82700 0.00000 0.00012 0.00039 0.00050 -2.82650 D142 0.32497 0.00001 0.00021 0.00047 0.00068 0.32566 D143 1.35543 0.00000 0.00014 0.00042 0.00057 1.35600 D144 -1.77578 0.00001 0.00023 0.00051 0.00075 -1.77503 D145 -0.66176 0.00000 0.00013 0.00041 0.00054 -0.66122 D146 2.49022 0.00001 0.00023 0.00050 0.00072 2.49094 D147 -3.10907 0.00000 0.00004 0.00005 0.00010 -3.10898 D148 0.02250 0.00000 -0.00005 -0.00003 -0.00008 0.02242 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-2.462352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0 ! ! R2 R(1,53) 1.092 -DE/DX = 0.0 ! ! R3 R(1,54) 1.541 -DE/DX = 0.0 ! ! R4 R(1,58) 1.5397 -DE/DX = 0.0 ! ! R5 R(2,3) 1.416 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3432 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4216 -DE/DX = 0.0 ! ! R8 R(3,31) 1.4784 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3394 -DE/DX = 0.0 ! ! R10 R(4,20) 1.4893 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3337 -DE/DX = 0.0 ! ! R12 R(6,7) 1.332 -DE/DX = 0.0 ! ! R13 R(6,8) 1.4012 -DE/DX = 0.0 ! ! R14 R(8,9) 1.7325 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4705 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4653 -DE/DX = 0.0 ! ! R17 R(9,11) 1.4629 -DE/DX = 0.0 ! ! R18 R(9,12) 1.7998 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0928 -DE/DX = 0.0 ! ! R20 R(12,14) 1.091 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0948 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0912 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0881 -DE/DX = 0.0 ! ! R25 R(20,21) 1.408 -DE/DX = 0.0 ! ! R26 R(20,25) 1.4041 -DE/DX = 0.0 ! ! R27 R(21,22) 1.3912 -DE/DX = 0.0 ! ! R28 R(21,30) 1.0853 -DE/DX = 0.0 ! ! R29 R(22,23) 1.3913 -DE/DX = 0.0 ! ! R30 R(22,29) 1.0851 -DE/DX = 0.0 ! ! R31 R(23,24) 1.3892 -DE/DX = 0.0 ! ! R32 R(23,28) 1.3486 -DE/DX = 0.0 ! ! R33 R(24,25) 1.3939 -DE/DX = 0.0 ! ! R34 R(24,27) 1.0849 -DE/DX = 0.0 ! ! R35 R(25,26) 1.0834 -DE/DX = 0.0 ! ! R36 R(31,32) 1.3397 -DE/DX = 0.0 ! ! R37 R(31,52) 1.0877 -DE/DX = 0.0 ! ! R38 R(32,33) 1.5076 -DE/DX = 0.0 ! ! R39 R(32,51) 1.0896 -DE/DX = 0.0 ! ! R40 R(33,34) 1.1096 -DE/DX = 0.0 ! ! R41 R(33,35) 1.4127 -DE/DX = 0.0 ! ! R42 R(33,37) 1.5472 -DE/DX = 0.0 ! ! R43 R(35,36) 0.9759 -DE/DX = 0.0 ! ! R44 R(37,38) 1.5292 -DE/DX = 0.0 ! ! R45 R(37,49) 1.0976 -DE/DX = 0.0 ! ! R46 R(37,50) 1.0979 -DE/DX = 0.0 ! ! R47 R(38,39) 1.4288 -DE/DX = 0.0 ! ! R48 R(38,41) 1.5371 -DE/DX = 0.0 ! ! R49 R(38,48) 1.1028 -DE/DX = 0.0 ! ! R50 R(39,40) 0.9764 -DE/DX = 0.0 ! ! R51 R(41,42) 1.5124 -DE/DX = 0.0 ! ! R52 R(41,46) 1.0985 -DE/DX = 0.0 ! ! R53 R(41,47) 1.0955 -DE/DX = 0.0 ! ! R54 R(42,43) 1.3462 -DE/DX = 0.0 ! ! R55 R(42,45) 1.2189 -DE/DX = 0.0 ! ! R56 R(43,44) 0.9769 -DE/DX = 0.0 ! ! R57 R(54,55) 1.0952 -DE/DX = 0.0 ! ! R58 R(54,56) 1.0961 -DE/DX = 0.0 ! ! R59 R(54,57) 1.0967 -DE/DX = 0.0 ! ! R60 R(58,59) 1.0957 -DE/DX = 0.0 ! ! R61 R(58,60) 1.0962 -DE/DX = 0.0 ! ! R62 R(58,61) 1.0935 -DE/DX = 0.0 ! ! A1 A(2,1,53) 108.2568 -DE/DX = 0.0 ! ! A2 A(2,1,54) 110.3319 -DE/DX = 0.0 ! ! A3 A(2,1,58) 110.8341 -DE/DX = 0.0 ! ! A4 A(53,1,54) 108.4874 -DE/DX = 0.0 ! ! A5 A(53,1,58) 107.9883 -DE/DX = 0.0 ! ! A6 A(54,1,58) 110.8444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.1584 -DE/DX = 0.0 ! ! A8 A(1,2,7) 113.9434 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.8514 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3804 -DE/DX = 0.0 ! ! A11 A(2,3,31) 123.8786 -DE/DX = 0.0 ! ! A12 A(4,3,31) 120.6014 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.7492 -DE/DX = 0.0 ! ! A14 A(3,4,20) 124.4301 -DE/DX = 0.0 ! ! A15 A(5,4,20) 113.8123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 117.5509 -DE/DX = 0.0 ! ! A17 A(5,6,7) 125.9871 -DE/DX = 0.0 ! ! A18 A(5,6,8) 117.2044 -DE/DX = 0.0 ! ! A19 A(7,6,8) 116.7907 -DE/DX = 0.0 ! ! A20 A(2,7,6) 117.4519 -DE/DX = 0.0 ! ! A21 A(6,8,9) 119.8459 -DE/DX = 0.0 ! ! A22 A(6,8,16) 118.7284 -DE/DX = 0.0 ! ! A23 A(9,8,16) 117.5782 -DE/DX = 0.0 ! ! A24 A(8,9,10) 104.7719 -DE/DX = 0.0 ! ! A25 A(8,9,11) 110.5652 -DE/DX = 0.0 ! ! A26 A(8,9,12) 103.1058 -DE/DX = 0.0 ! ! A27 A(10,9,11) 120.0457 -DE/DX = 0.0 ! ! A28 A(10,9,12) 107.898 -DE/DX = 0.0 ! ! A29 A(11,9,12) 109.0976 -DE/DX = 0.0 ! ! A30 A(9,12,13) 106.0852 -DE/DX = 0.0 ! ! A31 A(9,12,14) 108.2794 -DE/DX = 0.0 ! ! A32 A(9,12,15) 108.2211 -DE/DX = 0.0 ! ! A33 A(13,12,14) 110.5387 -DE/DX = 0.0 ! ! A34 A(13,12,15) 111.458 -DE/DX = 0.0 ! ! A35 A(14,12,15) 112.0026 -DE/DX = 0.0 ! ! A36 A(8,16,17) 111.4526 -DE/DX = 0.0 ! ! A37 A(8,16,18) 108.4863 -DE/DX = 0.0 ! ! A38 A(8,16,19) 108.3244 -DE/DX = 0.0 ! ! A39 A(17,16,18) 108.6195 -DE/DX = 0.0 ! ! A40 A(17,16,19) 109.751 -DE/DX = 0.0 ! ! A41 A(18,16,19) 110.1968 -DE/DX = 0.0 ! ! A42 A(4,20,21) 118.0656 -DE/DX = 0.0 ! ! A43 A(4,20,25) 123.2782 -DE/DX = 0.0 ! ! A44 A(21,20,25) 118.6115 -DE/DX = 0.0 ! ! A45 A(20,21,22) 120.9967 -DE/DX = 0.0 ! ! A46 A(20,21,30) 118.9073 -DE/DX = 0.0 ! ! A47 A(22,21,30) 120.0956 -DE/DX = 0.0 ! ! A48 A(21,22,23) 118.7054 -DE/DX = 0.0 ! ! A49 A(21,22,29) 121.6073 -DE/DX = 0.0 ! ! A50 A(23,22,29) 119.6873 -DE/DX = 0.0 ! ! A51 A(22,23,24) 121.9558 -DE/DX = 0.0 ! ! A52 A(22,23,28) 119.0292 -DE/DX = 0.0 ! ! A53 A(24,23,28) 119.0147 -DE/DX = 0.0 ! ! A54 A(23,24,25) 118.7891 -DE/DX = 0.0 ! ! A55 A(23,24,27) 119.6755 -DE/DX = 0.0 ! ! A56 A(25,24,27) 121.5353 -DE/DX = 0.0 ! ! A57 A(20,25,24) 120.9296 -DE/DX = 0.0 ! ! A58 A(20,25,26) 119.9598 -DE/DX = 0.0 ! ! A59 A(24,25,26) 119.1045 -DE/DX = 0.0 ! ! A60 A(3,31,32) 126.4303 -DE/DX = 0.0 ! ! A61 A(3,31,52) 116.4793 -DE/DX = 0.0 ! ! A62 A(32,31,52) 117.072 -DE/DX = 0.0 ! ! A63 A(31,32,33) 124.1734 -DE/DX = 0.0 ! ! A64 A(31,32,51) 120.8116 -DE/DX = 0.0 ! ! A65 A(33,32,51) 115.0144 -DE/DX = 0.0 ! ! A66 A(32,33,34) 107.2974 -DE/DX = 0.0 ! ! A67 A(32,33,35) 109.4363 -DE/DX = 0.0 ! ! A68 A(32,33,37) 110.8887 -DE/DX = 0.0 ! ! A69 A(34,33,35) 110.271 -DE/DX = 0.0 ! ! A70 A(34,33,37) 106.9247 -DE/DX = 0.0 ! ! A71 A(35,33,37) 111.8964 -DE/DX = 0.0 ! ! A72 A(33,35,36) 106.2929 -DE/DX = 0.0 ! ! A73 A(33,37,38) 113.2125 -DE/DX = 0.0 ! ! A74 A(33,37,49) 108.4556 -DE/DX = 0.0 ! ! A75 A(33,37,50) 109.4649 -DE/DX = 0.0 ! ! A76 A(38,37,49) 109.5781 -DE/DX = 0.0 ! ! A77 A(38,37,50) 108.3557 -DE/DX = 0.0 ! ! A78 A(49,37,50) 107.6287 -DE/DX = 0.0 ! ! A79 A(37,38,39) 107.9949 -DE/DX = 0.0 ! ! A80 A(37,38,41) 112.1586 -DE/DX = 0.0 ! ! A81 A(37,38,48) 108.6484 -DE/DX = 0.0 ! ! A82 A(39,38,41) 110.2039 -DE/DX = 0.0 ! ! A83 A(39,38,48) 109.4552 -DE/DX = 0.0 ! ! A84 A(41,38,48) 108.3425 -DE/DX = 0.0 ! ! A85 A(38,39,40) 106.099 -DE/DX = 0.0 ! ! A86 A(38,41,42) 112.0488 -DE/DX = 0.0 ! ! A87 A(38,41,46) 109.4656 -DE/DX = 0.0 ! ! A88 A(38,41,47) 111.6479 -DE/DX = 0.0 ! ! A89 A(42,41,46) 107.5823 -DE/DX = 0.0 ! ! A90 A(42,41,47) 108.9662 -DE/DX = 0.0 ! ! A91 A(46,41,47) 106.9194 -DE/DX = 0.0 ! ! A92 A(41,42,43) 112.554 -DE/DX = 0.0 ! ! A93 A(41,42,45) 125.2372 -DE/DX = 0.0 ! ! A94 A(43,42,45) 122.2061 -DE/DX = 0.0 ! ! A95 A(42,43,44) 106.7216 -DE/DX = 0.0 ! ! A96 A(1,54,55) 110.3878 -DE/DX = 0.0 ! ! A97 A(1,54,56) 110.3613 -DE/DX = 0.0 ! ! A98 A(1,54,57) 111.8162 -DE/DX = 0.0 ! ! A99 A(55,54,56) 108.3321 -DE/DX = 0.0 ! ! A100 A(55,54,57) 107.8152 -DE/DX = 0.0 ! ! A101 A(56,54,57) 108.0106 -DE/DX = 0.0 ! ! A102 A(1,58,59) 111.199 -DE/DX = 0.0 ! ! A103 A(1,58,60) 109.9673 -DE/DX = 0.0 ! ! A104 A(1,58,61) 110.9039 -DE/DX = 0.0 ! ! A105 A(59,58,60) 107.9686 -DE/DX = 0.0 ! ! A106 A(59,58,61) 108.0585 -DE/DX = 0.0 ! ! A107 A(60,58,61) 108.6489 -DE/DX = 0.0 ! ! D1 D(53,1,2,3) -7.0544 -DE/DX = 0.0 ! ! D2 D(53,1,2,7) 170.4906 -DE/DX = 0.0 ! ! D3 D(54,1,2,3) 111.5217 -DE/DX = 0.0 ! ! D4 D(54,1,2,7) -70.9333 -DE/DX = 0.0 ! ! D5 D(58,1,2,3) -125.3147 -DE/DX = 0.0 ! ! D6 D(58,1,2,7) 52.2303 -DE/DX = 0.0 ! ! D7 D(2,1,54,55) 60.0704 -DE/DX = 0.0 ! ! D8 D(2,1,54,56) 179.7954 -DE/DX = 0.0 ! ! D9 D(2,1,54,57) -59.9525 -DE/DX = 0.0 ! ! D10 D(53,1,54,55) 178.5055 -DE/DX = 0.0 ! ! D11 D(53,1,54,56) -61.7694 -DE/DX = 0.0 ! ! D12 D(53,1,54,57) 58.4826 -DE/DX = 0.0 ! ! D13 D(58,1,54,55) -63.0872 -DE/DX = 0.0 ! ! D14 D(58,1,54,56) 56.6379 -DE/DX = 0.0 ! ! D15 D(58,1,54,57) 176.8899 -DE/DX = 0.0 ! ! D16 D(2,1,58,59) 59.0274 -DE/DX = 0.0 ! ! D17 D(2,1,58,60) 178.563 -DE/DX = 0.0 ! ! D18 D(2,1,58,61) -61.241 -DE/DX = 0.0 ! ! D19 D(53,1,58,59) -59.3959 -DE/DX = 0.0 ! ! D20 D(53,1,58,60) 60.1398 -DE/DX = 0.0 ! ! D21 D(53,1,58,61) -179.6642 -DE/DX = 0.0 ! ! D22 D(54,1,58,59) -178.1053 -DE/DX = 0.0 ! ! D23 D(54,1,58,60) -58.5696 -DE/DX = 0.0 ! ! D24 D(54,1,58,61) 61.6263 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 175.6821 -DE/DX = 0.0 ! ! D26 D(1,2,3,31) -0.0344 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -1.6762 -DE/DX = 0.0 ! ! D28 D(7,2,3,31) -177.3928 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) -176.7829 -DE/DX = 0.0 ! ! D30 D(3,2,7,6) 0.8255 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) 2.0104 -DE/DX = 0.0 ! ! D32 D(2,3,4,20) -176.8716 -DE/DX = 0.0 ! ! D33 D(31,3,4,5) 177.879 -DE/DX = 0.0 ! ! D34 D(31,3,4,20) -1.003 -DE/DX = 0.0 ! ! D35 D(2,3,31,32) -50.2528 -DE/DX = 0.0 ! ! D36 D(2,3,31,52) 131.362 -DE/DX = 0.0 ! ! D37 D(4,3,31,32) 134.2439 -DE/DX = 0.0 ! ! D38 D(4,3,31,52) -44.1413 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) -1.4704 -DE/DX = 0.0 ! ! D40 D(20,4,5,6) 177.5217 -DE/DX = 0.0 ! ! D41 D(3,4,20,21) 142.9714 -DE/DX = 0.0 ! ! D42 D(3,4,20,25) -39.4977 -DE/DX = 0.0 ! ! D43 D(5,4,20,21) -35.9895 -DE/DX = 0.0 ! ! D44 D(5,4,20,25) 141.5415 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 0.5213 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 178.9355 -DE/DX = 0.0 ! ! D47 D(5,6,7,2) -0.1958 -DE/DX = 0.0 ! ! D48 D(8,6,7,2) -178.6158 -DE/DX = 0.0 ! ! D49 D(5,6,8,9) 23.4682 -DE/DX = 0.0 ! ! D50 D(5,6,8,16) -179.1371 -DE/DX = 0.0 ! ! D51 D(7,6,8,9) -157.9692 -DE/DX = 0.0 ! ! D52 D(7,6,8,16) -0.5745 -DE/DX = 0.0 ! ! D53 D(6,8,9,10) 172.5053 -DE/DX = 0.0 ! ! D54 D(6,8,9,11) 41.8143 -DE/DX = 0.0 ! ! D55 D(6,8,9,12) -74.6821 -DE/DX = 0.0 ! ! D56 D(16,8,9,10) 14.8559 -DE/DX = 0.0 ! ! D57 D(16,8,9,11) -115.8351 -DE/DX = 0.0 ! ! D58 D(16,8,9,12) 127.6685 -DE/DX = 0.0 ! ! D59 D(6,8,16,17) -65.108 -DE/DX = 0.0 ! ! D60 D(6,8,16,18) 54.4358 -DE/DX = 0.0 ! ! D61 D(6,8,16,19) 174.0531 -DE/DX = 0.0 ! ! D62 D(9,8,16,17) 92.7974 -DE/DX = 0.0 ! ! D63 D(9,8,16,18) -147.6587 -DE/DX = 0.0 ! ! D64 D(9,8,16,19) -28.0415 -DE/DX = 0.0 ! ! D65 D(8,9,12,13) -179.0845 -DE/DX = 0.0 ! ! D66 D(8,9,12,14) -60.4129 -DE/DX = 0.0 ! ! D67 D(8,9,12,15) 61.1965 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) -68.5793 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 50.0923 -DE/DX = 0.0 ! ! D70 D(10,9,12,15) 171.7017 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) 63.3811 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) -177.9474 -DE/DX = 0.0 ! ! D73 D(11,9,12,15) -56.3379 -DE/DX = 0.0 ! ! D74 D(4,20,21,22) 178.8538 -DE/DX = 0.0 ! ! D75 D(4,20,21,30) -1.3821 -DE/DX = 0.0 ! ! D76 D(25,20,21,22) 1.205 -DE/DX = 0.0 ! ! D77 D(25,20,21,30) -179.0309 -DE/DX = 0.0 ! ! D78 D(4,20,25,24) -177.9913 -DE/DX = 0.0 ! ! D79 D(4,20,25,26) 1.099 -DE/DX = 0.0 ! ! D80 D(21,20,25,24) -0.4731 -DE/DX = 0.0 ! ! D81 D(21,20,25,26) 178.6173 -DE/DX = 0.0 ! ! D82 D(20,21,22,23) -1.0081 -DE/DX = 0.0 ! ! D83 D(20,21,22,29) 178.9672 -DE/DX = 0.0 ! ! D84 D(30,21,22,23) 179.2306 -DE/DX = 0.0 ! ! D85 D(30,21,22,29) -0.7942 -DE/DX = 0.0 ! ! D86 D(21,22,23,24) 0.0708 -DE/DX = 0.0 ! ! D87 D(21,22,23,28) -179.7206 -DE/DX = 0.0 ! ! D88 D(29,22,23,24) -179.9049 -DE/DX = 0.0 ! ! D89 D(29,22,23,28) 0.3036 -DE/DX = 0.0 ! ! D90 D(22,23,24,25) 0.6408 -DE/DX = 0.0 ! ! D91 D(22,23,24,27) -179.2585 -DE/DX = 0.0 ! ! D92 D(28,23,24,25) -179.5678 -DE/DX = 0.0 ! ! D93 D(28,23,24,27) 0.5329 -DE/DX = 0.0 ! ! D94 D(23,24,25,20) -0.4281 -DE/DX = 0.0 ! ! D95 D(23,24,25,26) -179.5261 -DE/DX = 0.0 ! ! D96 D(27,24,25,20) 179.4693 -DE/DX = 0.0 ! ! D97 D(27,24,25,26) 0.3713 -DE/DX = 0.0 ! ! D98 D(3,31,32,33) 179.21 -DE/DX = 0.0 ! ! D99 D(3,31,32,51) -1.0926 -DE/DX = 0.0 ! ! D100 D(52,31,32,33) -2.4132 -DE/DX = 0.0 ! ! D101 D(52,31,32,51) 177.2842 -DE/DX = 0.0 ! ! D102 D(31,32,33,34) -121.6198 -DE/DX = 0.0 ! ! D103 D(31,32,33,35) -1.9705 -DE/DX = 0.0 ! ! D104 D(31,32,33,37) 121.9439 -DE/DX = 0.0 ! ! D105 D(51,32,33,34) 58.6669 -DE/DX = 0.0 ! ! D106 D(51,32,33,35) 178.3162 -DE/DX = 0.0 ! ! D107 D(51,32,33,37) -57.7693 -DE/DX = 0.0 ! ! D108 D(32,33,35,36) 166.3278 -DE/DX = 0.0 ! ! D109 D(34,33,35,36) -75.8685 -DE/DX = 0.0 ! ! D110 D(37,33,35,36) 43.0071 -DE/DX = 0.0 ! ! D111 D(32,33,37,38) 169.0328 -DE/DX = 0.0 ! ! D112 D(32,33,37,49) -69.1305 -DE/DX = 0.0 ! ! D113 D(32,33,37,50) 48.0357 -DE/DX = 0.0 ! ! D114 D(34,33,37,38) 52.367 -DE/DX = 0.0 ! ! D115 D(34,33,37,49) 174.2037 -DE/DX = 0.0 ! ! D116 D(34,33,37,50) -68.6301 -DE/DX = 0.0 ! ! D117 D(35,33,37,38) -68.4706 -DE/DX = 0.0 ! ! D118 D(35,33,37,49) 53.3661 -DE/DX = 0.0 ! ! D119 D(35,33,37,50) 170.5323 -DE/DX = 0.0 ! ! D120 D(33,37,38,39) 59.5848 -DE/DX = 0.0 ! ! D121 D(33,37,38,41) -178.7896 -DE/DX = 0.0 ! ! D122 D(33,37,38,48) -59.05 -DE/DX = 0.0 ! ! D123 D(49,37,38,39) -61.6211 -DE/DX = 0.0 ! ! D124 D(49,37,38,41) 60.0046 -DE/DX = 0.0 ! ! D125 D(49,37,38,48) 179.7441 -DE/DX = 0.0 ! ! D126 D(50,37,38,39) -178.7933 -DE/DX = 0.0 ! ! D127 D(50,37,38,41) -57.1677 -DE/DX = 0.0 ! ! D128 D(50,37,38,48) 62.5719 -DE/DX = 0.0 ! ! D129 D(37,38,39,40) -177.397 -DE/DX = 0.0 ! ! D130 D(41,38,39,40) 59.7758 -DE/DX = 0.0 ! ! D131 D(48,38,39,40) -59.278 -DE/DX = 0.0 ! ! D132 D(37,38,41,42) -179.8101 -DE/DX = 0.0 ! ! D133 D(37,38,41,46) -60.5471 -DE/DX = 0.0 ! ! D134 D(37,38,41,47) 57.6413 -DE/DX = 0.0 ! ! D135 D(39,38,41,42) -59.4582 -DE/DX = 0.0 ! ! D136 D(39,38,41,46) 59.8048 -DE/DX = 0.0 ! ! D137 D(39,38,41,47) 177.9932 -DE/DX = 0.0 ! ! D138 D(48,38,41,42) 60.2718 -DE/DX = 0.0 ! ! D139 D(48,38,41,46) 179.5349 -DE/DX = 0.0 ! ! D140 D(48,38,41,47) -62.2767 -DE/DX = 0.0 ! ! D141 D(38,41,42,43) -161.9752 -DE/DX = 0.0 ! ! D142 D(38,41,42,45) 18.6196 -DE/DX = 0.0 ! ! D143 D(46,41,42,43) 77.6605 -DE/DX = 0.0 ! ! D144 D(46,41,42,45) -101.7447 -DE/DX = 0.0 ! ! D145 D(47,41,42,43) -37.9159 -DE/DX = 0.0 ! ! D146 D(47,41,42,45) 142.6789 -DE/DX = 0.0 ! ! D147 D(41,42,43,44) -178.1367 -DE/DX = 0.0 ! ! D148 D(45,42,43,44) 1.2891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.615543 -3.321260 0.679692 2 6 0 1.293368 -2.002912 0.329752 3 6 0 0.654069 -0.740713 0.386074 4 6 0 1.488041 0.377480 0.112180 5 7 0 2.778154 0.230777 -0.216603 6 6 0 3.269034 -1.008856 -0.250428 7 7 0 2.590708 -2.126499 0.004393 8 7 0 4.613256 -1.155719 -0.617471 9 16 0 5.711816 0.168689 -0.415593 10 8 0 7.031432 -0.390803 -0.719808 11 8 0 5.477909 0.840050 0.862925 12 6 0 5.260337 1.281410 -1.756281 13 1 0 5.940271 2.133894 -1.684196 14 1 0 5.404956 0.755267 -2.701061 15 1 0 4.224323 1.584875 -1.612691 16 6 0 5.183816 -2.509324 -0.684403 17 1 0 5.210317 -2.981919 0.302742 18 1 0 4.560637 -3.115254 -1.344154 19 1 0 6.193164 -2.435733 -1.084053 20 6 0 1.042769 1.797027 0.181211 21 6 0 1.953119 2.753847 0.669255 22 6 0 1.609446 4.100180 0.737719 23 6 0 0.350551 4.491928 0.293425 24 6 0 -0.567346 3.579977 -0.212291 25 6 0 -0.216662 2.231817 -0.261726 26 1 0 -0.925638 1.517241 -0.662327 27 1 0 -1.534447 3.927837 -0.559751 28 9 0 0.012692 5.796206 0.351523 29 1 0 2.297154 4.843547 1.127438 30 1 0 2.933790 2.425111 0.998029 31 6 0 -0.754315 -0.547653 0.792060 32 6 0 -1.817411 -1.209250 0.315766 33 6 0 -3.233749 -0.982319 0.779929 34 1 0 -3.614727 -1.951536 1.162844 35 8 0 -3.242079 -0.012765 1.807422 36 1 0 -4.172390 0.259979 1.918942 37 6 0 -4.143831 -0.576561 -0.403651 38 6 0 -5.632051 -0.591797 -0.052416 39 8 0 -5.841361 0.326173 1.022324 40 1 0 -6.788423 0.263452 1.251405 41 6 0 -6.514899 -0.214137 -1.252681 42 6 0 -7.985914 -0.225511 -0.901356 43 8 0 -8.776234 -0.282999 -1.989584 44 1 0 -9.698566 -0.255641 -1.668879 45 8 0 -8.439358 -0.177552 0.229009 46 1 0 -6.261749 0.800703 -1.588355 47 1 0 -6.347005 -0.882716 -2.104074 48 1 0 -5.906894 -1.608653 0.274247 49 1 0 -3.854553 0.428837 -0.735615 50 1 0 -3.979802 -1.264107 -1.243714 51 1 0 -1.702452 -1.965442 -0.460273 52 1 0 -0.943791 0.225782 1.532936 53 1 0 -0.372161 -3.099913 1.089393 54 6 0 0.437942 -4.184183 -0.584681 55 1 0 1.411015 -4.402857 -1.037135 56 1 0 -0.046542 -5.134606 -0.332807 57 1 0 -0.177220 -3.679549 -1.339424 58 6 0 1.416352 -4.080696 1.753262 59 1 0 1.517407 -3.485149 2.667398 60 1 0 0.903210 -5.013986 2.012680 61 1 0 2.420279 -4.322050 1.393225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760162 0.0516078 0.0424484 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11138 -24.70536 -19.22719 -19.17456 -19.16357 Alpha occ. eigenvalues -- -19.13984 -19.13918 -19.13041 -14.37960 -14.33241 Alpha occ. eigenvalues -- -14.33049 -10.35472 -10.29394 -10.27484 -10.26425 Alpha occ. eigenvalues -- -10.24906 -10.24568 -10.24274 -10.22602 -10.21839 Alpha occ. eigenvalues -- -10.21448 -10.20753 -10.20381 -10.20252 -10.20100 Alpha occ. eigenvalues -- -10.19809 -10.19784 -10.19643 -10.19362 -10.19162 Alpha occ. eigenvalues -- -10.19068 -10.17948 -10.17110 -8.13677 -6.10216 Alpha occ. eigenvalues -- -6.10072 -6.09947 -1.21708 -1.13807 -1.10741 Alpha occ. eigenvalues -- -1.05155 -1.03623 -1.00920 -1.00651 -0.99692 Alpha occ. eigenvalues -- -0.92599 -0.89996 -0.86243 -0.82450 -0.81678 Alpha occ. eigenvalues -- -0.79063 -0.77869 -0.77203 -0.75984 -0.75701 Alpha occ. eigenvalues -- -0.73831 -0.70707 -0.68421 -0.68188 -0.66328 Alpha occ. eigenvalues -- -0.65491 -0.62922 -0.62716 -0.61546 -0.60000 Alpha occ. eigenvalues -- -0.58418 -0.56837 -0.56091 -0.54362 -0.54074 Alpha occ. eigenvalues -- -0.53206 -0.52695 -0.52404 -0.51819 -0.50736 Alpha occ. eigenvalues -- -0.49668 -0.48970 -0.48460 -0.48161 -0.47373 Alpha occ. eigenvalues -- -0.46444 -0.45897 -0.45830 -0.45716 -0.45129 Alpha occ. eigenvalues -- -0.44752 -0.44573 -0.44167 -0.43515 -0.43325 Alpha occ. eigenvalues -- -0.42985 -0.42740 -0.42262 -0.41938 -0.41712 Alpha occ. eigenvalues -- -0.40932 -0.40444 -0.40020 -0.39352 -0.39186 Alpha occ. eigenvalues -- -0.38568 -0.38304 -0.38163 -0.37101 -0.36424 Alpha occ. eigenvalues -- -0.35810 -0.34921 -0.34746 -0.34623 -0.34452 Alpha occ. eigenvalues -- -0.34097 -0.33739 -0.32828 -0.31892 -0.31027 Alpha occ. eigenvalues -- -0.30922 -0.30544 -0.30246 -0.30117 -0.29203 Alpha occ. eigenvalues -- -0.28834 -0.27548 -0.26292 -0.25781 -0.24594 Alpha occ. eigenvalues -- -0.24354 -0.21805 Alpha virt. eigenvalues -- -0.05005 -0.02837 -0.02197 -0.01051 0.01844 Alpha virt. eigenvalues -- 0.03056 0.05222 0.05280 0.06672 0.07950 Alpha virt. eigenvalues -- 0.08581 0.08917 0.09744 0.10082 0.10823 Alpha virt. eigenvalues -- 0.11222 0.11318 0.11931 0.12390 0.13017 Alpha virt. eigenvalues -- 0.13720 0.13829 0.14602 0.14765 0.15236 Alpha virt. eigenvalues -- 0.15432 0.15589 0.15741 0.16310 0.16880 Alpha virt. eigenvalues -- 0.17267 0.17666 0.17797 0.18341 0.18395 Alpha virt. eigenvalues -- 0.18840 0.19095 0.19442 0.19836 0.20278 Alpha virt. eigenvalues -- 0.20362 0.20695 0.20967 0.21116 0.22072 Alpha virt. eigenvalues -- 0.22989 0.23794 0.24478 0.24715 0.25552 Alpha virt. eigenvalues -- 0.26215 0.26680 0.27438 0.27987 0.29711 Alpha virt. eigenvalues -- 0.30560 0.31223 0.32669 0.33033 0.33891 Alpha virt. eigenvalues -- 0.35105 0.35355 0.36202 0.36444 0.37941 Alpha virt. eigenvalues -- 0.39186 0.40014 0.41509 0.43606 0.44130 Alpha virt. eigenvalues -- 0.47679 0.48421 0.48692 0.49469 0.49678 Alpha virt. eigenvalues -- 0.50533 0.50924 0.51167 0.51749 0.51762 Alpha virt. eigenvalues -- 0.52320 0.53082 0.53212 0.53816 0.54599 Alpha virt. eigenvalues -- 0.54797 0.55340 0.55597 0.55669 0.56492 Alpha virt. eigenvalues -- 0.56543 0.57700 0.58017 0.58228 0.59011 Alpha virt. eigenvalues -- 0.59362 0.59859 0.60022 0.60167 0.60943 Alpha virt. eigenvalues -- 0.61175 0.61494 0.62058 0.62522 0.63081 Alpha virt. eigenvalues -- 0.64615 0.64994 0.65598 0.66100 0.66322 Alpha virt. eigenvalues -- 0.66985 0.67585 0.67907 0.68545 0.69492 Alpha virt. eigenvalues -- 0.70351 0.70846 0.71038 0.72175 0.72793 Alpha virt. eigenvalues -- 0.73673 0.74195 0.75035 0.76186 0.76569 Alpha virt. eigenvalues -- 0.76961 0.77856 0.78334 0.79038 0.79723 Alpha virt. eigenvalues -- 0.80136 0.80963 0.81295 0.82183 0.82657 Alpha virt. eigenvalues -- 0.82882 0.84089 0.84477 0.84713 0.85047 Alpha virt. eigenvalues -- 0.85337 0.85633 0.85919 0.86406 0.86777 Alpha virt. eigenvalues -- 0.87485 0.87878 0.88166 0.88229 0.89088 Alpha virt. eigenvalues -- 0.89197 0.89467 0.89694 0.90159 0.90902 Alpha virt. eigenvalues -- 0.91213 0.91333 0.91809 0.92120 0.92845 Alpha virt. eigenvalues -- 0.93137 0.93506 0.93894 0.95222 0.95639 Alpha virt. eigenvalues -- 0.95798 0.97098 0.97643 0.97794 0.98153 Alpha virt. eigenvalues -- 0.98665 0.98954 0.99575 1.00704 1.01571 Alpha virt. eigenvalues -- 1.01771 1.02986 1.03614 1.03807 1.04014 Alpha virt. eigenvalues -- 1.05240 1.05398 1.06405 1.07062 1.07528 Alpha virt. eigenvalues -- 1.07802 1.08406 1.09717 1.10740 1.11663 Alpha virt. eigenvalues -- 1.12306 1.13377 1.14435 1.15157 1.15828 Alpha virt. eigenvalues -- 1.16183 1.17228 1.18695 1.19648 1.19858 Alpha virt. eigenvalues -- 1.20778 1.22206 1.22803 1.22982 1.24770 Alpha virt. eigenvalues -- 1.24936 1.26773 1.26964 1.28379 1.28820 Alpha virt. eigenvalues -- 1.29896 1.31576 1.32494 1.33302 1.34969 Alpha virt. eigenvalues -- 1.36073 1.37266 1.37593 1.39462 1.39746 Alpha virt. eigenvalues -- 1.41055 1.41709 1.42361 1.43207 1.44863 Alpha virt. eigenvalues -- 1.45654 1.45860 1.46523 1.47601 1.48454 Alpha virt. eigenvalues -- 1.49439 1.50321 1.50506 1.51811 1.52588 Alpha virt. eigenvalues -- 1.52886 1.54566 1.55365 1.56043 1.57501 Alpha virt. eigenvalues -- 1.58624 1.60224 1.60988 1.61580 1.62206 Alpha virt. eigenvalues -- 1.65672 1.66131 1.67357 1.68011 1.68716 Alpha virt. eigenvalues -- 1.69590 1.71386 1.71996 1.72592 1.73864 Alpha virt. eigenvalues -- 1.74717 1.74752 1.75876 1.76166 1.77121 Alpha virt. eigenvalues -- 1.78183 1.78396 1.78809 1.79053 1.79873 Alpha virt. eigenvalues -- 1.80070 1.80966 1.81551 1.82489 1.82774 Alpha virt. eigenvalues -- 1.83064 1.83244 1.84932 1.85399 1.85862 Alpha virt. eigenvalues -- 1.86292 1.87354 1.88420 1.88837 1.89824 Alpha virt. eigenvalues -- 1.90428 1.91421 1.92220 1.92624 1.92889 Alpha virt. eigenvalues -- 1.94757 1.95399 1.95530 1.96155 1.97049 Alpha virt. eigenvalues -- 1.97360 1.98109 1.99042 1.99379 1.99664 Alpha virt. eigenvalues -- 2.01178 2.01787 2.02133 2.03262 2.04711 Alpha virt. eigenvalues -- 2.05093 2.05475 2.06221 2.07647 2.08170 Alpha virt. eigenvalues -- 2.09136 2.10335 2.11689 2.11826 2.12860 Alpha virt. eigenvalues -- 2.12966 2.13509 2.14786 2.16635 2.17292 Alpha virt. eigenvalues -- 2.18431 2.19324 2.19466 2.20003 2.20377 Alpha virt. eigenvalues -- 2.21675 2.23305 2.23808 2.24236 2.25793 Alpha virt. eigenvalues -- 2.26037 2.26667 2.27786 2.28876 2.29297 Alpha virt. eigenvalues -- 2.29916 2.30565 2.30780 2.31991 2.32706 Alpha virt. eigenvalues -- 2.33696 2.33863 2.34800 2.36111 2.36822 Alpha virt. eigenvalues -- 2.37920 2.40567 2.41911 2.42171 2.43768 Alpha virt. eigenvalues -- 2.44568 2.46910 2.47608 2.48735 2.49898 Alpha virt. eigenvalues -- 2.51047 2.51886 2.53162 2.53604 2.54342 Alpha virt. eigenvalues -- 2.55858 2.57030 2.57963 2.58533 2.61490 Alpha virt. eigenvalues -- 2.62484 2.63234 2.64843 2.65731 2.66232 Alpha virt. eigenvalues -- 2.67492 2.69897 2.71664 2.72278 2.73593 Alpha virt. eigenvalues -- 2.74035 2.74611 2.75652 2.75915 2.76791 Alpha virt. eigenvalues -- 2.79309 2.83662 2.84385 2.85290 2.85714 Alpha virt. eigenvalues -- 2.86909 2.88488 2.91210 2.92474 2.97557 Alpha virt. eigenvalues -- 2.97930 3.00367 3.07238 3.07923 3.09509 Alpha virt. eigenvalues -- 3.11151 3.18870 3.31123 3.38258 3.48625 Alpha virt. eigenvalues -- 3.80906 3.81199 3.84799 3.95985 3.97402 Alpha virt. eigenvalues -- 3.98606 4.07787 4.08489 4.11409 4.11470 Alpha virt. eigenvalues -- 4.13246 4.14223 4.15263 4.19401 4.21062 Alpha virt. eigenvalues -- 4.24470 4.25832 4.27248 4.29232 4.29742 Alpha virt. eigenvalues -- 4.32999 4.34616 4.37639 4.39495 4.41992 Alpha virt. eigenvalues -- 4.42504 4.47508 4.51950 4.58077 4.61893 Alpha virt. eigenvalues -- 4.64544 4.75924 5.31362 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.137370 2 C 0.278768 3 C 0.058164 4 C 0.199070 5 N -0.551505 6 C 0.699081 7 N -0.537393 8 N -0.667834 9 S 1.247867 10 O -0.536389 11 O -0.515990 12 C -0.640999 13 H 0.209733 14 H 0.200927 15 H 0.238590 16 C -0.304933 17 H 0.174790 18 H 0.174360 19 H 0.202624 20 C 0.077744 21 C -0.163149 22 C -0.208996 23 C 0.388176 24 C -0.206715 25 C -0.158839 26 H 0.154320 27 H 0.146491 28 F -0.294917 29 H 0.152530 30 H 0.188017 31 C -0.210172 32 C -0.147889 33 C 0.136300 34 H 0.115995 35 O -0.656991 36 H 0.428221 37 C -0.304137 38 C 0.138374 39 O -0.663850 40 H 0.428429 41 C -0.371521 42 C 0.596888 43 O -0.555561 44 H 0.417719 45 O -0.481753 46 H 0.196640 47 H 0.179072 48 H 0.131301 49 H 0.155007 50 H 0.134545 51 H 0.129436 52 H 0.187557 53 H 0.145009 54 C -0.450124 55 H 0.162339 56 H 0.144609 57 H 0.139590 58 C -0.443436 59 H 0.148786 60 H 0.138345 61 H 0.165051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007639 2 C 0.278768 3 C 0.058164 4 C 0.199070 5 N -0.551505 6 C 0.699081 7 N -0.537393 8 N -0.667834 9 S 1.247867 10 O -0.536389 11 O -0.515990 12 C 0.008251 16 C 0.246841 20 C 0.077744 21 C 0.024868 22 C -0.056466 23 C 0.388176 24 C -0.060223 25 C -0.004519 28 F -0.294917 31 C -0.022615 32 C -0.018453 33 C 0.252296 35 O -0.228771 37 C -0.014586 38 C 0.269675 39 O -0.235421 41 C 0.004190 42 C 0.596888 43 O -0.137843 45 O -0.481753 54 C -0.003585 58 C 0.008747 Electronic spatial extent (au): = 23718.8268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1454 Y= -2.1882 Z= -5.0585 Tot= 9.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.8320 YY= -196.2125 ZZ= -199.1411 XY= 7.1593 XZ= 5.4834 YZ= -2.4995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5632 YY= -1.8173 ZZ= -4.7459 XY= 7.1593 XZ= 5.4834 YZ= -2.4995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -723.6200 YYY= -24.3162 ZZZ= -4.1953 XYY= 9.1261 XXY= 5.5897 XXZ= -176.9205 XZZ= -0.2218 YZZ= 14.4179 YYZ= -2.8640 XYZ= -10.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20139.7518 YYYY= -6565.1574 ZZZZ= -1177.2072 XXXY= 223.9542 XXXZ= 851.0977 YYYX= 65.4749 YYYZ= 20.4423 ZZZX= -96.7635 ZZZY= 23.9717 XXYY= -4457.7276 XXZZ= -3822.7157 YYZZ= -1233.7815 XXYZ= -59.9489 YYXZ= 1.6538 ZZXY= 2.1916 N-N= 3.605035059432D+03 E-N=-1.181916257059D+04 KE= 1.953011546211D+03 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C22H28F1N3O6S1\BESSELMAN\23- Jun-2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H28O6N3FS crestor\\0,1\C,0.5632250488,0.7992853303,0.0937829483\C,0.1952263215, 0.7485479006,1.5709255575\C,1.1271420481,0.5359106411,2.6155973471\C,0 .5964351624,0.6187700548,3.9317919569\N,-0.7055075901,0.8413929288,4.1 540466774\C,-1.4920557437,1.0143827254,3.0909324873\N,-1.1053452995,0. 977134595,1.8168625911\N,-2.8565016051,1.2239455309,3.3309176895\S,-3. 3769311889,1.8481290192,4.8610134592\O,-4.8091474966,2.1068509703,4.69 13581144\O,-2.4870426109,2.9195379405,5.3084815713\C,-3.1966156092,0.4 34948811,5.9609382614\H,-3.5303171293,0.7728111088,6.9451778715\H,-3.8 377080027,-0.3680981133,5.5942417391\H,-2.1468666996,0.145305032,5.973 9343563\C,-3.7574198188,1.3994107058,2.1820819874\H,-3.5257901472,2.31 45884165,1.6277347269\H,-3.6349187377,0.5462507387,1.5128388283\H,-4.7 796217243,1.4426059747,2.5524296298\C,1.4063368031,0.4957095146,5.1756 00407\C,1.0614510075,1.306782359,6.273617615\C,1.7616874004,1.22465817 9,7.4729236588\C,2.8020581884,0.3068844823,7.5777989438\C,3.1590603884 ,-0.5235865765,6.5229019125\C,2.4595908359,-0.4212172682,5.321561342\H ,2.7286220504,-1.0717578522,4.4980525828\H,3.9688386594,-1.2344452504, 6.6492240082\F,3.4815318068,0.217810431,8.7392835099\H,1.5150346036,1. 8565171992,8.3198809366\H,0.237738456,2.0059765086,6.1711456737\C,2.57 58966248,0.3357718104,2.3995019465\C,3.1410232281,-0.5276412887,1.5451 663017\C,4.6288257151,-0.6779512794,1.3533069861\H,4.8453593627,-0.478 2396338,0.2835512155\O,5.3049139894,0.2541168989,2.1718424681\H,6.2408 239884,-0.0219025118,2.1856301493\C,5.0780974982,-2.1303841036,1.64026 27249\C,6.5180957724,-2.4120710757,1.2096167717\O,7.3749072781,-1.5180 115367,1.9224131847\H,8.27881612,-1.6919652088,1.5967952351\C,6.929178 5571,-3.8686106771,1.478289757\C,8.3551661459,-4.1432611492,1.05571477 02\O,8.6085948316,-5.4581107069,0.9175259056\H,9.5514194308,-5.5386447 613,0.6748490328\O,9.2079404847,-3.2936913677,0.8642886876\H,6.8559507 677,-4.0771007211,2.5543158121\H,6.2647798574,-4.5762675228,0.97049598 48\H,6.6063016715,-2.2205998494,0.1271186397\H,4.971981559,-2.32080771 55,2.7159883453\H,4.4162814656,-2.8291698231,1.1120318437\H,2.52834795 92,-1.187489695,0.9315637638\H,3.245051651,0.9332147118,3.0145570539\H ,1.6517604861,0.7728433504,0.0113182342\C,-0.0126015511,-0.4251087888, -0.6438488818\H,-1.104239592,-0.4436918451,-0.5579039026\H,0.248872183 1,-0.3872106151,-1.7076461755\H,0.3723537889,-1.3664038798,-0.23337434 43\C,0.0693437062,2.1083180629,-0.5489499337\H,0.5018606616,2.98258615 86,-0.04983262\H,0.3636624982,2.1414351308,-1.6043749875\H,-1.01957498 25,2.1868207555,-0.4869708158\\Version=EM64L-G09RevD.01\State=1-A\HF=- 1968.7723594\RMSD=4.666e-09\RMSF=6.260e-06\Dipole=1.8000109,-3.1142285 ,-1.425954\Quadrupole=-2.6539344,0.867442,1.7864923,-5.4745621,-5.2678 175,2.0575828\PG=C01 [X(C22H28F1N3O6S1)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 8 hours 4 minutes 6.4 seconds. File lengths (MBytes): RWF= 192 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 22:08:36 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.chk" -------------------- C22H28O6N3FS crestor -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5632250488,0.7992853303,0.0937829483 C,0,0.1952263215,0.7485479006,1.5709255575 C,0,1.1271420481,0.5359106411,2.6155973471 C,0,0.5964351624,0.6187700548,3.9317919569 N,0,-0.7055075901,0.8413929288,4.1540466774 C,0,-1.4920557437,1.0143827254,3.0909324873 N,0,-1.1053452995,0.977134595,1.8168625911 N,0,-2.8565016051,1.2239455309,3.3309176895 S,0,-3.3769311889,1.8481290192,4.8610134592 O,0,-4.8091474966,2.1068509703,4.6913581144 O,0,-2.4870426109,2.9195379405,5.3084815713 C,0,-3.1966156092,0.434948811,5.9609382614 H,0,-3.5303171293,0.7728111088,6.9451778715 H,0,-3.8377080027,-0.3680981133,5.5942417391 H,0,-2.1468666996,0.145305032,5.9739343563 C,0,-3.7574198188,1.3994107058,2.1820819874 H,0,-3.5257901472,2.3145884165,1.6277347269 H,0,-3.6349187377,0.5462507387,1.5128388283 H,0,-4.7796217243,1.4426059747,2.5524296298 C,0,1.4063368031,0.4957095146,5.175600407 C,0,1.0614510075,1.306782359,6.273617615 C,0,1.7616874004,1.224658179,7.4729236588 C,0,2.8020581884,0.3068844823,7.5777989438 C,0,3.1590603884,-0.5235865765,6.5229019125 C,0,2.4595908359,-0.4212172682,5.321561342 H,0,2.7286220504,-1.0717578522,4.4980525828 H,0,3.9688386594,-1.2344452504,6.6492240082 F,0,3.4815318068,0.217810431,8.7392835099 H,0,1.5150346036,1.8565171992,8.3198809366 H,0,0.237738456,2.0059765086,6.1711456737 C,0,2.5758966248,0.3357718104,2.3995019465 C,0,3.1410232281,-0.5276412887,1.5451663017 C,0,4.6288257151,-0.6779512794,1.3533069861 H,0,4.8453593627,-0.4782396338,0.2835512155 O,0,5.3049139894,0.2541168989,2.1718424681 H,0,6.2408239884,-0.0219025118,2.1856301493 C,0,5.0780974982,-2.1303841036,1.6402627249 C,0,6.5180957724,-2.4120710757,1.2096167717 O,0,7.3749072781,-1.5180115367,1.9224131847 H,0,8.27881612,-1.6919652088,1.5967952351 C,0,6.9291785571,-3.8686106771,1.478289757 C,0,8.3551661459,-4.1432611492,1.0557147702 O,0,8.6085948316,-5.4581107069,0.9175259056 H,0,9.5514194308,-5.5386447613,0.6748490328 O,0,9.2079404847,-3.2936913677,0.8642886876 H,0,6.8559507677,-4.0771007211,2.5543158121 H,0,6.2647798574,-4.5762675228,0.9704959848 H,0,6.6063016715,-2.2205998494,0.1271186397 H,0,4.971981559,-2.3208077155,2.7159883453 H,0,4.4162814656,-2.8291698231,1.1120318437 H,0,2.5283479592,-1.187489695,0.9315637638 H,0,3.245051651,0.9332147118,3.0145570539 H,0,1.6517604861,0.7728433504,0.0113182342 C,0,-0.0126015511,-0.4251087888,-0.6438488818 H,0,-1.104239592,-0.4436918451,-0.5579039026 H,0,0.2488721831,-0.3872106151,-1.7076461755 H,0,0.3723537889,-1.3664038798,-0.2333743443 C,0,0.0693437062,2.1083180629,-0.5489499337 H,0,0.5018606616,2.9825861586,-0.04983262 H,0,0.3636624982,2.1414351308,-1.6043749875 H,0,-1.0195749825,2.1868207555,-0.4869708158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 calculate D2E/DX2 analytically ! ! R2 R(1,53) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,54) 1.541 calculate D2E/DX2 analytically ! ! R4 R(1,58) 1.5397 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.416 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3432 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4216 calculate D2E/DX2 analytically ! ! R8 R(3,31) 1.4784 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3394 calculate D2E/DX2 analytically ! ! R10 R(4,20) 1.4893 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3337 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.332 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.4012 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.7325 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.4705 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4653 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4629 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.7998 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0928 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0948 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0912 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0881 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.408 calculate D2E/DX2 analytically ! ! R26 R(20,25) 1.4041 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.3912 calculate D2E/DX2 analytically ! ! R28 R(21,30) 1.0853 calculate D2E/DX2 analytically ! ! R29 R(22,23) 1.3913 calculate D2E/DX2 analytically ! ! R30 R(22,29) 1.0851 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.3892 calculate D2E/DX2 analytically ! ! R32 R(23,28) 1.3486 calculate D2E/DX2 analytically ! ! R33 R(24,25) 1.3939 calculate D2E/DX2 analytically ! ! R34 R(24,27) 1.0849 calculate D2E/DX2 analytically ! ! R35 R(25,26) 1.0834 calculate D2E/DX2 analytically ! ! R36 R(31,32) 1.3397 calculate D2E/DX2 analytically ! ! R37 R(31,52) 1.0877 calculate D2E/DX2 analytically ! ! R38 R(32,33) 1.5076 calculate D2E/DX2 analytically ! ! R39 R(32,51) 1.0896 calculate D2E/DX2 analytically ! ! R40 R(33,34) 1.1096 calculate D2E/DX2 analytically ! ! R41 R(33,35) 1.4127 calculate D2E/DX2 analytically ! ! R42 R(33,37) 1.5472 calculate D2E/DX2 analytically ! ! R43 R(35,36) 0.9759 calculate D2E/DX2 analytically ! ! R44 R(37,38) 1.5292 calculate D2E/DX2 analytically ! ! R45 R(37,49) 1.0976 calculate D2E/DX2 analytically ! ! R46 R(37,50) 1.0979 calculate D2E/DX2 analytically ! ! R47 R(38,39) 1.4288 calculate D2E/DX2 analytically ! ! R48 R(38,41) 1.5371 calculate D2E/DX2 analytically ! ! R49 R(38,48) 1.1028 calculate D2E/DX2 analytically ! ! R50 R(39,40) 0.9764 calculate D2E/DX2 analytically ! ! R51 R(41,42) 1.5124 calculate D2E/DX2 analytically ! ! R52 R(41,46) 1.0985 calculate D2E/DX2 analytically ! ! R53 R(41,47) 1.0955 calculate D2E/DX2 analytically ! ! R54 R(42,43) 1.3462 calculate D2E/DX2 analytically ! ! R55 R(42,45) 1.2189 calculate D2E/DX2 analytically ! ! R56 R(43,44) 0.9769 calculate D2E/DX2 analytically ! ! R57 R(54,55) 1.0952 calculate D2E/DX2 analytically ! ! R58 R(54,56) 1.0961 calculate D2E/DX2 analytically ! ! R59 R(54,57) 1.0967 calculate D2E/DX2 analytically ! ! R60 R(58,59) 1.0957 calculate D2E/DX2 analytically ! ! R61 R(58,60) 1.0962 calculate D2E/DX2 analytically ! ! R62 R(58,61) 1.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,53) 108.2568 calculate D2E/DX2 analytically ! ! A2 A(2,1,54) 110.3319 calculate D2E/DX2 analytically ! ! A3 A(2,1,58) 110.8341 calculate D2E/DX2 analytically ! ! A4 A(53,1,54) 108.4874 calculate D2E/DX2 analytically ! ! A5 A(53,1,58) 107.9883 calculate D2E/DX2 analytically ! ! A6 A(54,1,58) 110.8444 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.1584 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 113.9434 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.8514 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3804 calculate D2E/DX2 analytically ! ! A11 A(2,3,31) 123.8786 calculate D2E/DX2 analytically ! ! A12 A(4,3,31) 120.6014 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.7492 calculate D2E/DX2 analytically ! ! A14 A(3,4,20) 124.4301 calculate D2E/DX2 analytically ! ! A15 A(5,4,20) 113.8123 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 117.5509 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 125.9871 calculate D2E/DX2 analytically ! ! A18 A(5,6,8) 117.2044 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 116.7907 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 117.4519 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 119.8459 calculate D2E/DX2 analytically ! ! A22 A(6,8,16) 118.7284 calculate D2E/DX2 analytically ! ! A23 A(9,8,16) 117.5782 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 104.7719 calculate D2E/DX2 analytically ! ! A25 A(8,9,11) 110.5652 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 103.1058 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 120.0457 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 107.898 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 109.0976 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 106.0852 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 108.2794 calculate D2E/DX2 analytically ! ! A32 A(9,12,15) 108.2211 calculate D2E/DX2 analytically ! ! A33 A(13,12,14) 110.5387 calculate D2E/DX2 analytically ! ! A34 A(13,12,15) 111.458 calculate D2E/DX2 analytically ! ! A35 A(14,12,15) 112.0026 calculate D2E/DX2 analytically ! ! A36 A(8,16,17) 111.4526 calculate D2E/DX2 analytically ! ! A37 A(8,16,18) 108.4863 calculate D2E/DX2 analytically ! ! A38 A(8,16,19) 108.3244 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 108.6195 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 109.751 calculate D2E/DX2 analytically ! ! A41 A(18,16,19) 110.1968 calculate D2E/DX2 analytically ! ! A42 A(4,20,21) 118.0656 calculate D2E/DX2 analytically ! ! A43 A(4,20,25) 123.2782 calculate D2E/DX2 analytically ! ! A44 A(21,20,25) 118.6115 calculate D2E/DX2 analytically ! ! A45 A(20,21,22) 120.9967 calculate D2E/DX2 analytically ! ! A46 A(20,21,30) 118.9073 calculate D2E/DX2 analytically ! ! A47 A(22,21,30) 120.0956 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 118.7054 calculate D2E/DX2 analytically ! ! A49 A(21,22,29) 121.6073 calculate D2E/DX2 analytically ! ! A50 A(23,22,29) 119.6873 calculate D2E/DX2 analytically ! ! A51 A(22,23,24) 121.9558 calculate D2E/DX2 analytically ! ! A52 A(22,23,28) 119.0292 calculate D2E/DX2 analytically ! ! A53 A(24,23,28) 119.0147 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 118.7891 calculate D2E/DX2 analytically ! ! A55 A(23,24,27) 119.6755 calculate D2E/DX2 analytically ! ! A56 A(25,24,27) 121.5353 calculate D2E/DX2 analytically ! ! A57 A(20,25,24) 120.9296 calculate D2E/DX2 analytically ! ! A58 A(20,25,26) 119.9598 calculate D2E/DX2 analytically ! ! A59 A(24,25,26) 119.1045 calculate D2E/DX2 analytically ! ! A60 A(3,31,32) 126.4303 calculate D2E/DX2 analytically ! ! A61 A(3,31,52) 116.4793 calculate D2E/DX2 analytically ! ! A62 A(32,31,52) 117.072 calculate D2E/DX2 analytically ! ! A63 A(31,32,33) 124.1734 calculate D2E/DX2 analytically ! ! A64 A(31,32,51) 120.8116 calculate D2E/DX2 analytically ! ! A65 A(33,32,51) 115.0144 calculate D2E/DX2 analytically ! ! A66 A(32,33,34) 107.2974 calculate D2E/DX2 analytically ! ! A67 A(32,33,35) 109.4363 calculate D2E/DX2 analytically ! ! A68 A(32,33,37) 110.8887 calculate D2E/DX2 analytically ! ! A69 A(34,33,35) 110.271 calculate D2E/DX2 analytically ! ! A70 A(34,33,37) 106.9247 calculate D2E/DX2 analytically ! ! A71 A(35,33,37) 111.8964 calculate D2E/DX2 analytically ! ! A72 A(33,35,36) 106.2929 calculate D2E/DX2 analytically ! ! A73 A(33,37,38) 113.2125 calculate D2E/DX2 analytically ! ! A74 A(33,37,49) 108.4556 calculate D2E/DX2 analytically ! ! A75 A(33,37,50) 109.4649 calculate D2E/DX2 analytically ! ! A76 A(38,37,49) 109.5781 calculate D2E/DX2 analytically ! ! A77 A(38,37,50) 108.3557 calculate D2E/DX2 analytically ! ! A78 A(49,37,50) 107.6287 calculate D2E/DX2 analytically ! ! A79 A(37,38,39) 107.9949 calculate D2E/DX2 analytically ! ! A80 A(37,38,41) 112.1586 calculate D2E/DX2 analytically ! ! A81 A(37,38,48) 108.6484 calculate D2E/DX2 analytically ! ! A82 A(39,38,41) 110.2039 calculate D2E/DX2 analytically ! ! A83 A(39,38,48) 109.4552 calculate D2E/DX2 analytically ! ! A84 A(41,38,48) 108.3425 calculate D2E/DX2 analytically ! ! A85 A(38,39,40) 106.099 calculate D2E/DX2 analytically ! ! A86 A(38,41,42) 112.0488 calculate D2E/DX2 analytically ! ! A87 A(38,41,46) 109.4656 calculate D2E/DX2 analytically ! ! A88 A(38,41,47) 111.6479 calculate D2E/DX2 analytically ! ! A89 A(42,41,46) 107.5823 calculate D2E/DX2 analytically ! ! A90 A(42,41,47) 108.9662 calculate D2E/DX2 analytically ! ! A91 A(46,41,47) 106.9194 calculate D2E/DX2 analytically ! ! A92 A(41,42,43) 112.554 calculate D2E/DX2 analytically ! ! A93 A(41,42,45) 125.2372 calculate D2E/DX2 analytically ! ! A94 A(43,42,45) 122.2061 calculate D2E/DX2 analytically ! ! A95 A(42,43,44) 106.7216 calculate D2E/DX2 analytically ! ! A96 A(1,54,55) 110.3878 calculate D2E/DX2 analytically ! ! A97 A(1,54,56) 110.3613 calculate D2E/DX2 analytically ! ! A98 A(1,54,57) 111.8162 calculate D2E/DX2 analytically ! ! A99 A(55,54,56) 108.3321 calculate D2E/DX2 analytically ! ! A100 A(55,54,57) 107.8152 calculate D2E/DX2 analytically ! ! A101 A(56,54,57) 108.0106 calculate D2E/DX2 analytically ! ! A102 A(1,58,59) 111.199 calculate D2E/DX2 analytically ! ! A103 A(1,58,60) 109.9673 calculate D2E/DX2 analytically ! ! A104 A(1,58,61) 110.9039 calculate D2E/DX2 analytically ! ! A105 A(59,58,60) 107.9686 calculate D2E/DX2 analytically ! ! A106 A(59,58,61) 108.0585 calculate D2E/DX2 analytically ! ! A107 A(60,58,61) 108.6489 calculate D2E/DX2 analytically ! ! D1 D(53,1,2,3) -7.0544 calculate D2E/DX2 analytically ! ! D2 D(53,1,2,7) 170.4906 calculate D2E/DX2 analytically ! ! D3 D(54,1,2,3) 111.5217 calculate D2E/DX2 analytically ! ! D4 D(54,1,2,7) -70.9333 calculate D2E/DX2 analytically ! ! D5 D(58,1,2,3) -125.3147 calculate D2E/DX2 analytically ! ! D6 D(58,1,2,7) 52.2303 calculate D2E/DX2 analytically ! ! D7 D(2,1,54,55) 60.0704 calculate D2E/DX2 analytically ! ! D8 D(2,1,54,56) 179.7954 calculate D2E/DX2 analytically ! ! D9 D(2,1,54,57) -59.9525 calculate D2E/DX2 analytically ! ! D10 D(53,1,54,55) 178.5055 calculate D2E/DX2 analytically ! ! D11 D(53,1,54,56) -61.7694 calculate D2E/DX2 analytically ! ! D12 D(53,1,54,57) 58.4826 calculate D2E/DX2 analytically ! ! D13 D(58,1,54,55) -63.0872 calculate D2E/DX2 analytically ! ! D14 D(58,1,54,56) 56.6379 calculate D2E/DX2 analytically ! ! D15 D(58,1,54,57) 176.8899 calculate D2E/DX2 analytically ! ! D16 D(2,1,58,59) 59.0274 calculate D2E/DX2 analytically ! ! D17 D(2,1,58,60) 178.563 calculate D2E/DX2 analytically ! ! D18 D(2,1,58,61) -61.241 calculate D2E/DX2 analytically ! ! D19 D(53,1,58,59) -59.3959 calculate D2E/DX2 analytically ! ! D20 D(53,1,58,60) 60.1398 calculate D2E/DX2 analytically ! ! D21 D(53,1,58,61) -179.6642 calculate D2E/DX2 analytically ! ! D22 D(54,1,58,59) -178.1053 calculate D2E/DX2 analytically ! ! D23 D(54,1,58,60) -58.5696 calculate D2E/DX2 analytically ! ! D24 D(54,1,58,61) 61.6263 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 175.6821 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,31) -0.0344 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -1.6762 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,31) -177.3928 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) -176.7829 calculate D2E/DX2 analytically ! ! D30 D(3,2,7,6) 0.8255 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) 2.0104 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,20) -176.8716 calculate D2E/DX2 analytically ! ! D33 D(31,3,4,5) 177.879 calculate D2E/DX2 analytically ! ! D34 D(31,3,4,20) -1.003 calculate D2E/DX2 analytically ! ! D35 D(2,3,31,32) -50.2528 calculate D2E/DX2 analytically ! ! D36 D(2,3,31,52) 131.362 calculate D2E/DX2 analytically ! ! D37 D(4,3,31,32) 134.2439 calculate D2E/DX2 analytically ! ! D38 D(4,3,31,52) -44.1413 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -1.4704 calculate D2E/DX2 analytically ! ! D40 D(20,4,5,6) 177.5217 calculate D2E/DX2 analytically ! ! D41 D(3,4,20,21) 142.9714 calculate D2E/DX2 analytically ! ! D42 D(3,4,20,25) -39.4977 calculate D2E/DX2 analytically ! ! D43 D(5,4,20,21) -35.9895 calculate D2E/DX2 analytically ! ! D44 D(5,4,20,25) 141.5415 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 0.5213 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,8) 178.9355 calculate D2E/DX2 analytically ! ! D47 D(5,6,7,2) -0.1958 calculate D2E/DX2 analytically ! ! D48 D(8,6,7,2) -178.6158 calculate D2E/DX2 analytically ! ! D49 D(5,6,8,9) 23.4682 calculate D2E/DX2 analytically ! ! D50 D(5,6,8,16) -179.1371 calculate D2E/DX2 analytically ! ! D51 D(7,6,8,9) -157.9692 calculate D2E/DX2 analytically ! ! D52 D(7,6,8,16) -0.5745 calculate D2E/DX2 analytically ! ! D53 D(6,8,9,10) 172.5053 calculate D2E/DX2 analytically ! ! D54 D(6,8,9,11) 41.8143 calculate D2E/DX2 analytically ! ! D55 D(6,8,9,12) -74.6821 calculate D2E/DX2 analytically ! ! D56 D(16,8,9,10) 14.8559 calculate D2E/DX2 analytically ! ! D57 D(16,8,9,11) -115.8351 calculate D2E/DX2 analytically ! ! D58 D(16,8,9,12) 127.6685 calculate D2E/DX2 analytically ! ! D59 D(6,8,16,17) -65.108 calculate D2E/DX2 analytically ! ! D60 D(6,8,16,18) 54.4358 calculate D2E/DX2 analytically ! ! D61 D(6,8,16,19) 174.0531 calculate D2E/DX2 analytically ! ! D62 D(9,8,16,17) 92.7974 calculate D2E/DX2 analytically ! ! D63 D(9,8,16,18) -147.6587 calculate D2E/DX2 analytically ! ! D64 D(9,8,16,19) -28.0415 calculate D2E/DX2 analytically ! ! D65 D(8,9,12,13) -179.0845 calculate D2E/DX2 analytically ! ! D66 D(8,9,12,14) -60.4129 calculate D2E/DX2 analytically ! ! D67 D(8,9,12,15) 61.1965 calculate D2E/DX2 analytically ! ! D68 D(10,9,12,13) -68.5793 calculate D2E/DX2 analytically ! ! D69 D(10,9,12,14) 50.0923 calculate D2E/DX2 analytically ! ! D70 D(10,9,12,15) 171.7017 calculate D2E/DX2 analytically ! ! D71 D(11,9,12,13) 63.3811 calculate D2E/DX2 analytically ! ! D72 D(11,9,12,14) -177.9474 calculate D2E/DX2 analytically ! ! D73 D(11,9,12,15) -56.3379 calculate D2E/DX2 analytically ! ! D74 D(4,20,21,22) 178.8538 calculate D2E/DX2 analytically ! ! D75 D(4,20,21,30) -1.3821 calculate D2E/DX2 analytically ! ! D76 D(25,20,21,22) 1.205 calculate D2E/DX2 analytically ! ! D77 D(25,20,21,30) -179.0309 calculate D2E/DX2 analytically ! ! D78 D(4,20,25,24) -177.9913 calculate D2E/DX2 analytically ! ! D79 D(4,20,25,26) 1.099 calculate D2E/DX2 analytically ! ! D80 D(21,20,25,24) -0.4731 calculate D2E/DX2 analytically ! ! D81 D(21,20,25,26) 178.6173 calculate D2E/DX2 analytically ! ! D82 D(20,21,22,23) -1.0081 calculate D2E/DX2 analytically ! ! D83 D(20,21,22,29) 178.9672 calculate D2E/DX2 analytically ! ! D84 D(30,21,22,23) 179.2306 calculate D2E/DX2 analytically ! ! D85 D(30,21,22,29) -0.7942 calculate D2E/DX2 analytically ! ! D86 D(21,22,23,24) 0.0708 calculate D2E/DX2 analytically ! ! D87 D(21,22,23,28) -179.7206 calculate D2E/DX2 analytically ! ! D88 D(29,22,23,24) -179.9049 calculate D2E/DX2 analytically ! ! D89 D(29,22,23,28) 0.3036 calculate D2E/DX2 analytically ! ! D90 D(22,23,24,25) 0.6408 calculate D2E/DX2 analytically ! ! D91 D(22,23,24,27) -179.2585 calculate D2E/DX2 analytically ! ! D92 D(28,23,24,25) -179.5678 calculate D2E/DX2 analytically ! ! D93 D(28,23,24,27) 0.5329 calculate D2E/DX2 analytically ! ! D94 D(23,24,25,20) -0.4281 calculate D2E/DX2 analytically ! ! D95 D(23,24,25,26) -179.5261 calculate D2E/DX2 analytically ! ! D96 D(27,24,25,20) 179.4693 calculate D2E/DX2 analytically ! ! D97 D(27,24,25,26) 0.3713 calculate D2E/DX2 analytically ! ! D98 D(3,31,32,33) 179.21 calculate D2E/DX2 analytically ! ! D99 D(3,31,32,51) -1.0926 calculate D2E/DX2 analytically ! ! D100 D(52,31,32,33) -2.4132 calculate D2E/DX2 analytically ! ! D101 D(52,31,32,51) 177.2842 calculate D2E/DX2 analytically ! ! D102 D(31,32,33,34) -121.6198 calculate D2E/DX2 analytically ! ! D103 D(31,32,33,35) -1.9705 calculate D2E/DX2 analytically ! ! D104 D(31,32,33,37) 121.9439 calculate D2E/DX2 analytically ! ! D105 D(51,32,33,34) 58.6669 calculate D2E/DX2 analytically ! ! D106 D(51,32,33,35) 178.3162 calculate D2E/DX2 analytically ! ! D107 D(51,32,33,37) -57.7693 calculate D2E/DX2 analytically ! ! D108 D(32,33,35,36) 166.3278 calculate D2E/DX2 analytically ! ! D109 D(34,33,35,36) -75.8685 calculate D2E/DX2 analytically ! ! D110 D(37,33,35,36) 43.0071 calculate D2E/DX2 analytically ! ! D111 D(32,33,37,38) 169.0328 calculate D2E/DX2 analytically ! ! D112 D(32,33,37,49) -69.1305 calculate D2E/DX2 analytically ! ! D113 D(32,33,37,50) 48.0357 calculate D2E/DX2 analytically ! ! D114 D(34,33,37,38) 52.367 calculate D2E/DX2 analytically ! ! D115 D(34,33,37,49) 174.2037 calculate D2E/DX2 analytically ! ! D116 D(34,33,37,50) -68.6301 calculate D2E/DX2 analytically ! ! D117 D(35,33,37,38) -68.4706 calculate D2E/DX2 analytically ! ! D118 D(35,33,37,49) 53.3661 calculate D2E/DX2 analytically ! ! D119 D(35,33,37,50) 170.5323 calculate D2E/DX2 analytically ! ! D120 D(33,37,38,39) 59.5848 calculate D2E/DX2 analytically ! ! D121 D(33,37,38,41) -178.7896 calculate D2E/DX2 analytically ! ! D122 D(33,37,38,48) -59.05 calculate D2E/DX2 analytically ! ! D123 D(49,37,38,39) -61.6211 calculate D2E/DX2 analytically ! ! D124 D(49,37,38,41) 60.0046 calculate D2E/DX2 analytically ! ! D125 D(49,37,38,48) 179.7441 calculate D2E/DX2 analytically ! ! D126 D(50,37,38,39) -178.7933 calculate D2E/DX2 analytically ! ! D127 D(50,37,38,41) -57.1677 calculate D2E/DX2 analytically ! ! D128 D(50,37,38,48) 62.5719 calculate D2E/DX2 analytically ! ! D129 D(37,38,39,40) -177.397 calculate D2E/DX2 analytically ! ! D130 D(41,38,39,40) 59.7758 calculate D2E/DX2 analytically ! ! D131 D(48,38,39,40) -59.278 calculate D2E/DX2 analytically ! ! D132 D(37,38,41,42) -179.8101 calculate D2E/DX2 analytically ! ! D133 D(37,38,41,46) -60.5471 calculate D2E/DX2 analytically ! ! D134 D(37,38,41,47) 57.6413 calculate D2E/DX2 analytically ! ! D135 D(39,38,41,42) -59.4582 calculate D2E/DX2 analytically ! ! D136 D(39,38,41,46) 59.8048 calculate D2E/DX2 analytically ! ! D137 D(39,38,41,47) 177.9932 calculate D2E/DX2 analytically ! ! D138 D(48,38,41,42) 60.2718 calculate D2E/DX2 analytically ! ! D139 D(48,38,41,46) 179.5349 calculate D2E/DX2 analytically ! ! D140 D(48,38,41,47) -62.2767 calculate D2E/DX2 analytically ! ! D141 D(38,41,42,43) -161.9752 calculate D2E/DX2 analytically ! ! D142 D(38,41,42,45) 18.6196 calculate D2E/DX2 analytically ! ! D143 D(46,41,42,43) 77.6605 calculate D2E/DX2 analytically ! ! D144 D(46,41,42,45) -101.7447 calculate D2E/DX2 analytically ! ! D145 D(47,41,42,43) -37.9159 calculate D2E/DX2 analytically ! ! D146 D(47,41,42,45) 142.6789 calculate D2E/DX2 analytically ! ! D147 D(41,42,43,44) -178.1367 calculate D2E/DX2 analytically ! ! D148 D(45,42,43,44) 1.2891 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 Stoichiometry C22H28FN3O6S Framework group C1[X(C22H28FN3O6S)] Deg. of freedom 177 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 0.615543 -3.321260 0.679692 2 6 0 1.293368 -2.002912 0.329752 3 6 0 0.654069 -0.740713 0.386074 4 6 0 1.488041 0.377480 0.112180 5 7 0 2.778154 0.230777 -0.216603 6 6 0 3.269034 -1.008856 -0.250428 7 7 0 2.590708 -2.126499 0.004393 8 7 0 4.613256 -1.155719 -0.617471 9 16 0 5.711816 0.168689 -0.415593 10 8 0 7.031432 -0.390803 -0.719808 11 8 0 5.477909 0.840050 0.862925 12 6 0 5.260337 1.281410 -1.756281 13 1 0 5.940271 2.133894 -1.684196 14 1 0 5.404956 0.755267 -2.701061 15 1 0 4.224323 1.584875 -1.612691 16 6 0 5.183816 -2.509324 -0.684403 17 1 0 5.210317 -2.981919 0.302742 18 1 0 4.560637 -3.115254 -1.344154 19 1 0 6.193164 -2.435733 -1.084053 20 6 0 1.042769 1.797027 0.181211 21 6 0 1.953119 2.753847 0.669255 22 6 0 1.609446 4.100180 0.737719 23 6 0 0.350551 4.491928 0.293425 24 6 0 -0.567346 3.579977 -0.212291 25 6 0 -0.216662 2.231817 -0.261726 26 1 0 -0.925638 1.517241 -0.662327 27 1 0 -1.534447 3.927837 -0.559751 28 9 0 0.012692 5.796206 0.351523 29 1 0 2.297154 4.843547 1.127438 30 1 0 2.933790 2.425111 0.998029 31 6 0 -0.754315 -0.547653 0.792060 32 6 0 -1.817411 -1.209250 0.315766 33 6 0 -3.233749 -0.982319 0.779929 34 1 0 -3.614727 -1.951536 1.162844 35 8 0 -3.242079 -0.012765 1.807422 36 1 0 -4.172390 0.259979 1.918942 37 6 0 -4.143831 -0.576561 -0.403651 38 6 0 -5.632051 -0.591797 -0.052416 39 8 0 -5.841361 0.326173 1.022324 40 1 0 -6.788423 0.263452 1.251405 41 6 0 -6.514899 -0.214137 -1.252681 42 6 0 -7.985914 -0.225511 -0.901356 43 8 0 -8.776234 -0.282999 -1.989584 44 1 0 -9.698566 -0.255641 -1.668879 45 8 0 -8.439358 -0.177552 0.229009 46 1 0 -6.261749 0.800703 -1.588355 47 1 0 -6.347005 -0.882716 -2.104074 48 1 0 -5.906894 -1.608653 0.274247 49 1 0 -3.854553 0.428837 -0.735615 50 1 0 -3.979802 -1.264107 -1.243714 51 1 0 -1.702452 -1.965442 -0.460273 52 1 0 -0.943791 0.225782 1.532936 53 1 0 -0.372161 -3.099913 1.089393 54 6 0 0.437942 -4.184183 -0.584681 55 1 0 1.411015 -4.402857 -1.037135 56 1 0 -0.046542 -5.134606 -0.332807 57 1 0 -0.177220 -3.679549 -1.339424 58 6 0 1.416352 -4.080696 1.753262 59 1 0 1.517407 -3.485149 2.667398 60 1 0 0.903210 -5.013986 2.012680 61 1 0 2.420279 -4.322050 1.393225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1760162 0.0516078 0.0424484 Standard basis: 6-31G(d) (6D, 7F) There are 555 symmetry adapted cartesian basis functions of A symmetry. There are 555 symmetry adapted basis functions of A symmetry. 555 basis functions, 1060 primitive gaussians, 555 cartesian basis functions 127 alpha electrons 127 beta electrons nuclear repulsion energy 3605.0350594318 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 555 RedAO= T EigKep= 4.21D-04 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Initial guess from the checkpoint file: "/scratch/webmo-13362/385249/Gau-24886.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) = -1968.77235944 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0081 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 555 NBasis= 555 NAE= 127 NBE= 127 NFC= 0 NFV= 0 NROrb= 555 NOA= 127 NOB= 127 NVA= 428 NVB= 428 **** Warning!!: The largest alpha MO coefficient is 0.12568181D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 186 vectors produced by pass 0 Test12= 5.44D-14 1.00D-09 XBig12= 3.70D+02 1.03D+01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 5.44D-14 1.00D-09 XBig12= 7.35D+01 1.12D+00. 184 vectors produced by pass 2 Test12= 5.44D-14 1.00D-09 XBig12= 5.01D-01 7.43D-02. 183 vectors produced by pass 3 Test12= 5.44D-14 1.00D-09 XBig12= 2.70D-03 6.00D-03. 183 vectors produced by pass 4 Test12= 5.44D-14 1.00D-09 XBig12= 4.04D-06 1.61D-04. 139 vectors produced by pass 5 Test12= 5.44D-14 1.00D-09 XBig12= 3.69D-09 7.05D-06. 21 vectors produced by pass 6 Test12= 5.44D-14 1.00D-09 XBig12= 2.75D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 5.44D-14 1.00D-09 XBig12= 2.48D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1085 with 186 vectors. Isotropic polarizability for W= 0.000000 304.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.11138 -24.70536 -19.22719 -19.17456 -19.16357 Alpha occ. eigenvalues -- -19.13984 -19.13918 -19.13041 -14.37960 -14.33241 Alpha occ. eigenvalues -- -14.33049 -10.35472 -10.29394 -10.27484 -10.26425 Alpha occ. eigenvalues -- -10.24906 -10.24568 -10.24274 -10.22602 -10.21839 Alpha occ. eigenvalues -- -10.21448 -10.20753 -10.20381 -10.20252 -10.20100 Alpha occ. eigenvalues -- -10.19809 -10.19784 -10.19643 -10.19362 -10.19162 Alpha occ. eigenvalues -- -10.19068 -10.17948 -10.17110 -8.13677 -6.10216 Alpha occ. eigenvalues -- -6.10072 -6.09947 -1.21708 -1.13807 -1.10741 Alpha occ. eigenvalues -- -1.05155 -1.03623 -1.00920 -1.00651 -0.99692 Alpha occ. eigenvalues -- -0.92599 -0.89996 -0.86243 -0.82450 -0.81678 Alpha occ. eigenvalues -- -0.79063 -0.77869 -0.77203 -0.75984 -0.75701 Alpha occ. eigenvalues -- -0.73830 -0.70707 -0.68421 -0.68188 -0.66328 Alpha occ. eigenvalues -- -0.65491 -0.62922 -0.62716 -0.61546 -0.60000 Alpha occ. eigenvalues -- -0.58418 -0.56837 -0.56091 -0.54362 -0.54074 Alpha occ. eigenvalues -- -0.53206 -0.52695 -0.52404 -0.51819 -0.50736 Alpha occ. eigenvalues -- -0.49668 -0.48970 -0.48460 -0.48161 -0.47373 Alpha occ. eigenvalues -- -0.46444 -0.45897 -0.45830 -0.45716 -0.45129 Alpha occ. eigenvalues -- -0.44752 -0.44573 -0.44167 -0.43515 -0.43325 Alpha occ. eigenvalues -- -0.42985 -0.42740 -0.42262 -0.41938 -0.41712 Alpha occ. eigenvalues -- -0.40932 -0.40444 -0.40020 -0.39352 -0.39186 Alpha occ. eigenvalues -- -0.38568 -0.38304 -0.38163 -0.37101 -0.36424 Alpha occ. eigenvalues -- -0.35810 -0.34921 -0.34746 -0.34623 -0.34452 Alpha occ. eigenvalues -- -0.34097 -0.33739 -0.32828 -0.31892 -0.31027 Alpha occ. eigenvalues -- -0.30922 -0.30544 -0.30246 -0.30117 -0.29203 Alpha occ. eigenvalues -- -0.28834 -0.27548 -0.26292 -0.25781 -0.24594 Alpha occ. eigenvalues -- -0.24354 -0.21805 Alpha virt. eigenvalues -- -0.05005 -0.02837 -0.02197 -0.01051 0.01844 Alpha virt. eigenvalues -- 0.03056 0.05222 0.05280 0.06672 0.07950 Alpha virt. eigenvalues -- 0.08581 0.08917 0.09744 0.10082 0.10823 Alpha virt. eigenvalues -- 0.11222 0.11318 0.11931 0.12390 0.13017 Alpha virt. eigenvalues -- 0.13720 0.13829 0.14602 0.14765 0.15236 Alpha virt. eigenvalues -- 0.15432 0.15589 0.15741 0.16310 0.16880 Alpha virt. eigenvalues -- 0.17267 0.17666 0.17797 0.18341 0.18395 Alpha virt. eigenvalues -- 0.18840 0.19095 0.19442 0.19836 0.20278 Alpha virt. eigenvalues -- 0.20362 0.20695 0.20967 0.21116 0.22072 Alpha virt. eigenvalues -- 0.22989 0.23794 0.24478 0.24715 0.25552 Alpha virt. eigenvalues -- 0.26215 0.26680 0.27438 0.27987 0.29711 Alpha virt. eigenvalues -- 0.30560 0.31223 0.32669 0.33033 0.33891 Alpha virt. eigenvalues -- 0.35105 0.35355 0.36202 0.36444 0.37941 Alpha virt. eigenvalues -- 0.39186 0.40014 0.41509 0.43606 0.44130 Alpha virt. eigenvalues -- 0.47679 0.48421 0.48692 0.49469 0.49678 Alpha virt. eigenvalues -- 0.50533 0.50924 0.51167 0.51749 0.51762 Alpha virt. eigenvalues -- 0.52320 0.53082 0.53212 0.53816 0.54599 Alpha virt. eigenvalues -- 0.54797 0.55340 0.55597 0.55669 0.56492 Alpha virt. eigenvalues -- 0.56543 0.57700 0.58017 0.58228 0.59011 Alpha virt. eigenvalues -- 0.59362 0.59859 0.60022 0.60167 0.60943 Alpha virt. eigenvalues -- 0.61175 0.61494 0.62058 0.62522 0.63081 Alpha virt. eigenvalues -- 0.64615 0.64994 0.65598 0.66100 0.66322 Alpha virt. eigenvalues -- 0.66985 0.67585 0.67907 0.68545 0.69492 Alpha virt. eigenvalues -- 0.70351 0.70846 0.71038 0.72175 0.72793 Alpha virt. eigenvalues -- 0.73673 0.74195 0.75035 0.76186 0.76569 Alpha virt. eigenvalues -- 0.76961 0.77856 0.78334 0.79038 0.79723 Alpha virt. eigenvalues -- 0.80136 0.80963 0.81295 0.82183 0.82657 Alpha virt. eigenvalues -- 0.82882 0.84089 0.84477 0.84713 0.85047 Alpha virt. eigenvalues -- 0.85337 0.85633 0.85919 0.86406 0.86777 Alpha virt. eigenvalues -- 0.87485 0.87878 0.88166 0.88229 0.89088 Alpha virt. eigenvalues -- 0.89197 0.89467 0.89694 0.90159 0.90902 Alpha virt. eigenvalues -- 0.91213 0.91333 0.91809 0.92120 0.92845 Alpha virt. eigenvalues -- 0.93137 0.93506 0.93894 0.95222 0.95639 Alpha virt. eigenvalues -- 0.95798 0.97098 0.97643 0.97794 0.98153 Alpha virt. eigenvalues -- 0.98665 0.98954 0.99575 1.00704 1.01571 Alpha virt. eigenvalues -- 1.01771 1.02986 1.03614 1.03807 1.04014 Alpha virt. eigenvalues -- 1.05240 1.05398 1.06405 1.07062 1.07528 Alpha virt. eigenvalues -- 1.07802 1.08406 1.09717 1.10740 1.11663 Alpha virt. eigenvalues -- 1.12306 1.13377 1.14435 1.15157 1.15828 Alpha virt. eigenvalues -- 1.16183 1.17228 1.18695 1.19648 1.19858 Alpha virt. eigenvalues -- 1.20778 1.22206 1.22803 1.22982 1.24770 Alpha virt. eigenvalues -- 1.24936 1.26773 1.26964 1.28379 1.28820 Alpha virt. eigenvalues -- 1.29896 1.31576 1.32494 1.33302 1.34969 Alpha virt. eigenvalues -- 1.36073 1.37266 1.37593 1.39462 1.39746 Alpha virt. eigenvalues -- 1.41055 1.41709 1.42361 1.43207 1.44863 Alpha virt. eigenvalues -- 1.45654 1.45860 1.46523 1.47601 1.48454 Alpha virt. eigenvalues -- 1.49439 1.50321 1.50506 1.51811 1.52588 Alpha virt. eigenvalues -- 1.52886 1.54566 1.55365 1.56043 1.57501 Alpha virt. eigenvalues -- 1.58624 1.60224 1.60988 1.61580 1.62206 Alpha virt. eigenvalues -- 1.65672 1.66131 1.67357 1.68011 1.68716 Alpha virt. eigenvalues -- 1.69590 1.71386 1.71996 1.72592 1.73864 Alpha virt. eigenvalues -- 1.74717 1.74752 1.75876 1.76166 1.77121 Alpha virt. eigenvalues -- 1.78183 1.78396 1.78809 1.79053 1.79873 Alpha virt. eigenvalues -- 1.80070 1.80966 1.81551 1.82489 1.82774 Alpha virt. eigenvalues -- 1.83064 1.83244 1.84932 1.85399 1.85862 Alpha virt. eigenvalues -- 1.86292 1.87354 1.88420 1.88837 1.89824 Alpha virt. eigenvalues -- 1.90428 1.91421 1.92220 1.92624 1.92889 Alpha virt. eigenvalues -- 1.94757 1.95399 1.95530 1.96155 1.97049 Alpha virt. eigenvalues -- 1.97360 1.98109 1.99042 1.99379 1.99664 Alpha virt. eigenvalues -- 2.01178 2.01787 2.02133 2.03262 2.04711 Alpha virt. eigenvalues -- 2.05093 2.05475 2.06221 2.07647 2.08170 Alpha virt. eigenvalues -- 2.09136 2.10335 2.11689 2.11826 2.12860 Alpha virt. eigenvalues -- 2.12966 2.13509 2.14786 2.16635 2.17292 Alpha virt. eigenvalues -- 2.18431 2.19324 2.19466 2.20003 2.20377 Alpha virt. eigenvalues -- 2.21675 2.23305 2.23808 2.24236 2.25793 Alpha virt. eigenvalues -- 2.26037 2.26667 2.27786 2.28876 2.29297 Alpha virt. eigenvalues -- 2.29916 2.30565 2.30780 2.31991 2.32706 Alpha virt. eigenvalues -- 2.33696 2.33863 2.34800 2.36111 2.36822 Alpha virt. eigenvalues -- 2.37920 2.40567 2.41911 2.42171 2.43768 Alpha virt. eigenvalues -- 2.44568 2.46910 2.47608 2.48735 2.49898 Alpha virt. eigenvalues -- 2.51047 2.51886 2.53162 2.53604 2.54342 Alpha virt. eigenvalues -- 2.55858 2.57030 2.57963 2.58533 2.61490 Alpha virt. eigenvalues -- 2.62484 2.63234 2.64843 2.65731 2.66232 Alpha virt. eigenvalues -- 2.67492 2.69897 2.71664 2.72278 2.73593 Alpha virt. eigenvalues -- 2.74035 2.74611 2.75652 2.75915 2.76791 Alpha virt. eigenvalues -- 2.79309 2.83662 2.84385 2.85290 2.85714 Alpha virt. eigenvalues -- 2.86909 2.88488 2.91210 2.92474 2.97557 Alpha virt. eigenvalues -- 2.97930 3.00367 3.07238 3.07923 3.09509 Alpha virt. eigenvalues -- 3.11151 3.18870 3.31123 3.38258 3.48625 Alpha virt. eigenvalues -- 3.80906 3.81199 3.84799 3.95985 3.97402 Alpha virt. eigenvalues -- 3.98606 4.07787 4.08489 4.11409 4.11470 Alpha virt. eigenvalues -- 4.13246 4.14223 4.15262 4.19401 4.21062 Alpha virt. eigenvalues -- 4.24470 4.25832 4.27248 4.29232 4.29742 Alpha virt. eigenvalues -- 4.32999 4.34616 4.37639 4.39495 4.41992 Alpha virt. eigenvalues -- 4.42504 4.47508 4.51950 4.58077 4.61893 Alpha virt. eigenvalues -- 4.64544 4.75924 5.31362 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.137370 2 C 0.278768 3 C 0.058164 4 C 0.199071 5 N -0.551504 6 C 0.699081 7 N -0.537394 8 N -0.667834 9 S 1.247867 10 O -0.536390 11 O -0.515990 12 C -0.640999 13 H 0.209733 14 H 0.200927 15 H 0.238590 16 C -0.304933 17 H 0.174790 18 H 0.174360 19 H 0.202624 20 C 0.077745 21 C -0.163148 22 C -0.208997 23 C 0.388175 24 C -0.206715 25 C -0.158839 26 H 0.154320 27 H 0.146492 28 F -0.294917 29 H 0.152530 30 H 0.188017 31 C -0.210171 32 C -0.147889 33 C 0.136300 34 H 0.115995 35 O -0.656991 36 H 0.428220 37 C -0.304138 38 C 0.138374 39 O -0.663850 40 H 0.428429 41 C -0.371521 42 C 0.596889 43 O -0.555561 44 H 0.417719 45 O -0.481755 46 H 0.196640 47 H 0.179072 48 H 0.131301 49 H 0.155007 50 H 0.134545 51 H 0.129436 52 H 0.187557 53 H 0.145009 54 C -0.450124 55 H 0.162339 56 H 0.144609 57 H 0.139590 58 C -0.443436 59 H 0.148786 60 H 0.138346 61 H 0.165051 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007639 2 C 0.278768 3 C 0.058164 4 C 0.199071 5 N -0.551504 6 C 0.699081 7 N -0.537394 8 N -0.667834 9 S 1.247867 10 O -0.536390 11 O -0.515990 12 C 0.008251 16 C 0.246841 20 C 0.077745 21 C 0.024868 22 C -0.056467 23 C 0.388175 24 C -0.060223 25 C -0.004519 28 F -0.294917 31 C -0.022614 32 C -0.018453 33 C 0.252295 35 O -0.228770 37 C -0.014586 38 C 0.269675 39 O -0.235421 41 C 0.004190 42 C 0.596889 43 O -0.137842 45 O -0.481755 54 C -0.003585 58 C 0.008747 APT charges: 1 1 C 0.043022 2 C 0.565106 3 C -0.376458 4 C 0.744637 5 N -0.765500 6 C 1.094822 7 N -0.777362 8 N -1.223918 9 S 2.106905 10 O -0.832703 11 O -0.782514 12 C -0.188491 13 H 0.033595 14 H 0.024855 15 H 0.081926 16 C 0.284475 17 H -0.025415 18 H 0.003298 19 H 0.056431 20 C -0.190646 21 C 0.056346 22 C -0.135128 23 C 0.674692 24 C -0.155127 25 C 0.055411 26 H 0.051654 27 H 0.041237 28 F -0.625077 29 H 0.043029 30 H 0.081556 31 C 0.009843 32 C -0.025788 33 C 0.502599 34 H -0.142169 35 O -0.667960 36 H 0.390807 37 C -0.011146 38 C 0.525910 39 O -0.713627 40 H 0.373298 41 C -0.104260 42 C 1.145009 43 O -0.739319 44 H 0.294049 45 O -0.765709 46 H 0.021328 47 H 0.013326 48 H -0.085946 49 H -0.020397 50 H -0.015415 51 H 0.008335 52 H 0.060486 53 H -0.024126 54 C 0.059686 55 H 0.004398 56 H -0.040313 57 H -0.025289 58 C 0.054408 59 H -0.014833 60 H -0.042138 61 H 0.010288 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018896 2 C 0.565106 3 C -0.376458 4 C 0.744637 5 N -0.765500 6 C 1.094822 7 N -0.777362 8 N -1.223918 9 S 2.106905 10 O -0.832703 11 O -0.782514 12 C -0.048116 16 C 0.318789 20 C -0.190646 21 C 0.137903 22 C -0.092099 23 C 0.674692 24 C -0.113890 25 C 0.107065 28 F -0.625077 31 C 0.070330 32 C -0.017454 33 C 0.360429 35 O -0.277153 37 C -0.046958 38 C 0.439965 39 O -0.340329 41 C -0.069607 42 C 1.145009 43 O -0.445270 45 O -0.765709 54 C -0.001518 58 C 0.007725 Electronic spatial extent (au): = 23718.8269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1454 Y= -2.1882 Z= -5.0585 Tot= 9.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -187.8321 YY= -196.2126 ZZ= -199.1410 XY= 7.1593 XZ= 5.4835 YZ= -2.4995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5631 YY= -1.8173 ZZ= -4.7458 XY= 7.1593 XZ= 5.4835 YZ= -2.4995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -723.6199 YYY= -24.3165 ZZZ= -4.1953 XYY= 9.1260 XXY= 5.5897 XXZ= -176.9211 XZZ= -0.2220 YZZ= 14.4179 YYZ= -2.8640 XYZ= -10.1536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20139.7585 YYYY= -6565.1588 ZZZZ= -1177.2071 XXXY= 223.9560 XXXZ= 851.1041 YYYX= 65.4748 YYYZ= 20.4422 ZZZX= -96.7632 ZZZY= 23.9717 XXYY= -4457.7275 XXZZ= -3822.7146 YYZZ= -1233.7815 XXYZ= -59.9486 YYXZ= 1.6538 ZZXY= 2.1916 N-N= 3.605035059432D+03 E-N=-1.181916257333D+04 KE= 1.953011551131D+03 Exact polarizability: 392.181 -2.971 329.443 0.978 5.647 191.361 Approx polarizability: 520.235 -4.579 494.900 3.762 24.970 315.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9314 -0.0032 -0.0018 -0.0016 3.2306 3.8642 Low frequencies --- 11.8701 15.1066 25.5075 Diagonal vibrational polarizability: 110.3889544 151.2975277 74.6966503 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 -- 11.8178 15.0759 25.5048 Red. masses -- 7.3779 6.9702 5.9214 Frc consts -- 0.0006 0.0009 0.0023 IR Inten -- 0.2513 0.0970 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.11 -0.06 0.04 -0.10 -0.03 0.04 0.02 2 6 0.02 -0.03 -0.07 -0.03 0.04 -0.06 -0.02 0.03 0.01 3 6 0.01 -0.04 -0.06 -0.01 0.05 -0.05 -0.01 0.03 -0.01 4 6 0.00 -0.03 -0.05 0.02 0.03 -0.03 0.01 0.03 0.00 5 7 0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 6 6 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 7 7 0.03 -0.01 -0.03 -0.03 0.02 -0.04 -0.02 0.01 0.01 8 7 0.04 0.02 0.05 0.01 -0.01 0.02 -0.01 -0.01 0.01 9 16 0.02 0.03 0.12 0.03 -0.04 0.08 0.01 -0.02 0.00 10 8 0.04 0.05 0.18 0.03 -0.06 0.11 0.00 -0.03 0.01 11 8 -0.05 0.01 0.12 0.00 -0.07 0.09 0.01 0.00 0.00 12 6 0.07 0.04 0.12 0.09 0.00 0.09 0.02 -0.02 -0.01 13 1 0.06 0.05 0.16 0.11 -0.02 0.13 0.03 -0.03 -0.02 14 1 0.12 0.06 0.12 0.11 0.02 0.09 0.01 -0.03 0.00 15 1 0.06 0.03 0.07 0.09 0.02 0.07 0.02 -0.01 -0.01 16 6 0.06 0.03 0.06 -0.02 -0.02 0.01 -0.02 -0.01 0.02 17 1 0.03 0.02 0.06 -0.05 -0.04 0.00 -0.03 -0.01 0.02 18 1 0.10 0.02 0.04 -0.02 0.00 -0.02 -0.02 -0.01 0.02 19 1 0.08 0.04 0.10 -0.01 -0.04 0.03 -0.02 -0.03 0.02 20 6 -0.03 -0.03 -0.07 0.04 0.04 -0.02 0.02 0.03 -0.01 21 6 -0.07 -0.01 -0.05 0.05 0.02 0.00 0.04 0.02 -0.03 22 6 -0.09 -0.02 -0.08 0.08 0.03 0.00 0.06 0.03 -0.04 23 6 -0.08 -0.05 -0.14 0.10 0.05 -0.02 0.06 0.04 -0.03 24 6 -0.05 -0.07 -0.16 0.09 0.08 -0.04 0.04 0.05 -0.01 25 6 -0.02 -0.06 -0.13 0.06 0.07 -0.04 0.02 0.04 0.00 26 1 0.01 -0.09 -0.14 0.05 0.08 -0.05 0.01 0.05 0.01 27 1 -0.04 -0.09 -0.20 0.10 0.10 -0.05 0.05 0.06 -0.01 28 9 -0.11 -0.05 -0.17 0.12 0.06 -0.02 0.08 0.05 -0.05 29 1 -0.12 0.00 -0.06 0.09 0.01 0.02 0.07 0.02 -0.05 30 1 -0.07 0.01 0.00 0.04 0.00 0.02 0.04 0.01 -0.03 31 6 0.01 -0.05 -0.05 0.00 0.07 -0.06 -0.01 0.03 -0.01 32 6 0.00 -0.05 -0.04 -0.01 0.08 -0.05 0.00 0.05 -0.06 33 6 0.01 -0.05 -0.01 -0.01 0.09 -0.03 -0.01 -0.01 -0.05 34 1 0.01 -0.06 -0.04 0.02 0.10 0.03 0.01 -0.06 -0.14 35 8 0.04 -0.09 0.03 0.00 0.13 -0.08 -0.03 -0.11 0.04 36 1 0.05 -0.07 0.05 0.00 0.11 -0.06 -0.04 -0.18 0.09 37 6 0.00 0.01 0.02 -0.05 0.01 -0.02 -0.01 0.08 -0.01 38 6 0.00 0.03 0.05 -0.04 -0.02 0.02 -0.01 -0.06 -0.04 39 8 0.04 -0.01 0.08 -0.04 0.02 -0.01 -0.08 -0.26 0.13 40 1 0.04 0.00 0.10 -0.03 0.00 0.02 -0.07 -0.37 0.12 41 6 -0.01 0.09 0.08 -0.09 -0.11 0.03 -0.02 0.12 0.02 42 6 0.00 0.11 0.10 -0.08 -0.16 0.08 -0.02 -0.02 0.00 43 8 -0.03 0.18 0.11 -0.11 -0.27 0.11 0.00 0.22 -0.03 44 1 -0.02 0.19 0.13 -0.10 -0.30 0.14 -0.01 0.11 -0.03 45 8 0.02 0.07 0.11 -0.04 -0.12 0.10 -0.04 -0.31 0.00 46 1 0.01 0.09 0.10 -0.15 -0.11 -0.01 -0.06 0.19 0.20 47 1 -0.04 0.11 0.05 -0.09 -0.13 0.05 0.02 0.28 -0.10 48 1 -0.01 0.02 0.02 0.01 -0.02 0.08 0.03 -0.13 -0.22 49 1 0.01 0.02 0.05 -0.09 0.01 -0.07 -0.06 0.14 0.12 50 1 -0.03 0.04 -0.01 -0.05 -0.02 0.00 0.04 0.20 -0.10 51 1 -0.01 -0.04 -0.05 -0.03 0.07 -0.05 0.02 0.09 -0.10 52 1 0.01 -0.05 -0.05 0.01 0.08 -0.06 -0.02 -0.01 0.03 53 1 0.02 -0.06 -0.11 -0.05 0.05 -0.10 -0.04 0.04 -0.01 54 6 0.03 0.01 -0.15 -0.08 0.08 -0.13 0.00 0.01 0.03 55 1 0.03 0.02 -0.15 -0.08 0.07 -0.13 0.01 0.00 0.06 56 1 0.02 0.00 -0.19 -0.10 0.09 -0.16 0.00 0.01 0.04 57 1 0.03 0.04 -0.13 -0.06 0.12 -0.11 0.02 -0.01 0.01 58 6 0.01 -0.08 -0.14 -0.08 -0.01 -0.12 -0.05 0.06 0.05 59 1 0.01 -0.12 -0.12 -0.07 -0.04 -0.10 -0.07 0.08 0.04 60 1 0.01 -0.09 -0.18 -0.10 0.00 -0.15 -0.05 0.07 0.06 61 1 0.02 -0.07 -0.14 -0.08 -0.02 -0.12 -0.04 0.06 0.08 4 5 6 A A A Frequencies -- 34.7830 38.4419 47.7616 Red. masses -- 4.3380 4.9068 6.6630 Frc consts -- 0.0031 0.0043 0.0090 IR Inten -- 1.1891 0.2815 0.1480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.07 0.01 0.01 0.02 0.01 -0.03 -0.01 2 6 0.00 -0.02 0.02 0.01 0.00 -0.03 -0.01 -0.02 -0.02 3 6 0.00 -0.01 0.03 0.00 -0.01 -0.08 -0.03 -0.03 -0.01 4 6 0.00 -0.01 0.05 0.01 -0.01 -0.07 -0.04 -0.02 0.00 5 7 0.01 -0.02 0.07 0.02 -0.01 -0.04 -0.05 -0.01 -0.03 6 6 0.02 -0.01 0.09 0.02 -0.01 0.00 -0.03 0.00 -0.03 7 7 0.01 -0.02 0.06 0.02 -0.01 0.02 -0.01 -0.01 -0.03 8 7 0.03 -0.01 0.14 0.03 -0.01 0.04 -0.03 0.03 -0.03 9 16 -0.01 0.04 -0.04 0.01 0.01 -0.01 -0.07 0.06 0.04 10 8 0.00 0.05 -0.03 0.02 0.01 0.04 -0.04 0.10 0.08 11 8 0.03 0.17 -0.10 -0.01 0.08 -0.04 -0.14 0.03 0.04 12 6 -0.10 -0.11 -0.14 0.02 -0.06 -0.07 -0.04 0.07 0.04 13 1 -0.12 -0.09 -0.26 0.01 -0.05 -0.11 -0.07 0.09 0.09 14 1 -0.12 -0.21 -0.09 0.03 -0.11 -0.04 0.01 0.09 0.04 15 1 -0.10 -0.12 -0.14 0.01 -0.07 -0.10 -0.06 0.04 0.00 16 6 0.06 -0.01 0.24 0.05 -0.01 0.13 0.01 0.05 -0.04 17 1 0.01 0.06 0.27 0.02 0.04 0.15 0.03 0.04 -0.05 18 1 0.11 -0.06 0.24 0.08 -0.05 0.14 0.03 0.04 -0.05 19 1 0.08 -0.01 0.30 0.06 -0.02 0.16 0.01 0.08 -0.04 20 6 0.01 -0.01 0.03 0.01 -0.01 -0.05 -0.01 -0.01 0.02 21 6 0.03 -0.01 0.00 0.00 -0.03 -0.01 0.09 -0.03 -0.12 22 6 0.04 0.00 -0.02 0.00 -0.03 0.05 0.18 -0.01 -0.15 23 6 0.03 0.00 0.00 -0.01 -0.02 0.07 0.15 0.04 -0.03 24 6 0.02 0.00 0.03 0.00 0.00 0.02 0.04 0.06 0.13 25 6 0.01 -0.01 0.05 0.01 0.00 -0.04 -0.04 0.04 0.16 26 1 -0.01 -0.01 0.07 0.01 0.02 -0.07 -0.13 0.06 0.28 27 1 0.01 0.00 0.04 0.00 0.01 0.04 0.01 0.09 0.23 28 9 0.05 0.00 -0.02 -0.02 -0.03 0.15 0.24 0.07 -0.08 29 1 0.05 0.00 -0.05 -0.01 -0.05 0.09 0.26 -0.02 -0.27 30 1 0.03 -0.01 -0.02 0.01 -0.04 -0.02 0.11 -0.06 -0.21 31 6 0.00 -0.01 0.02 -0.01 -0.01 -0.12 -0.03 -0.06 0.00 32 6 -0.01 0.00 0.01 0.00 0.00 -0.15 -0.02 -0.07 -0.02 33 6 -0.01 0.00 0.00 0.00 -0.01 -0.14 -0.02 -0.12 -0.01 34 1 -0.01 0.00 0.00 0.01 -0.03 -0.15 -0.01 -0.15 -0.06 35 8 -0.01 0.00 0.00 0.01 -0.04 -0.11 -0.04 -0.17 0.03 36 1 -0.01 0.00 0.00 0.02 -0.03 -0.10 -0.03 -0.14 0.00 37 6 -0.01 0.00 0.00 -0.04 0.00 -0.11 -0.02 -0.09 0.00 38 6 -0.01 0.00 0.00 -0.02 0.01 -0.05 -0.02 -0.04 0.01 39 8 -0.01 0.00 0.00 0.03 0.03 -0.05 0.01 -0.01 -0.02 40 1 -0.01 0.00 0.00 0.04 0.03 -0.01 0.00 0.05 -0.03 41 6 0.00 0.00 0.00 -0.08 0.00 -0.01 -0.02 -0.05 0.00 42 6 -0.01 0.00 0.00 -0.06 0.02 0.07 -0.01 0.04 0.00 43 8 0.00 -0.01 0.00 -0.12 0.03 0.12 -0.02 -0.02 0.01 44 1 0.00 -0.01 -0.01 -0.11 0.05 0.17 -0.02 0.05 0.01 45 8 -0.01 -0.01 0.00 0.00 0.03 0.10 -0.01 0.16 0.00 46 1 -0.01 0.00 0.00 -0.09 -0.01 -0.04 0.03 -0.08 -0.05 47 1 0.00 0.01 0.00 -0.14 -0.02 0.00 -0.05 -0.10 0.02 48 1 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.05 -0.03 0.04 49 1 -0.01 0.00 0.00 -0.04 0.00 -0.11 0.00 -0.10 0.00 50 1 0.00 0.01 0.00 -0.07 0.00 -0.11 -0.05 -0.09 -0.01 51 1 -0.01 0.01 0.00 0.01 0.01 -0.16 0.01 -0.05 -0.04 52 1 0.00 -0.02 0.02 -0.03 -0.03 -0.10 -0.05 -0.09 0.03 53 1 -0.02 -0.03 -0.05 -0.02 0.01 -0.07 0.00 -0.05 -0.03 54 6 -0.06 0.07 -0.13 0.13 -0.10 0.07 0.06 -0.07 0.01 55 1 -0.06 0.08 -0.15 0.17 -0.11 0.16 0.08 -0.05 0.03 56 1 -0.08 0.07 -0.20 0.14 -0.09 0.12 0.09 -0.08 0.02 57 1 -0.04 0.15 -0.09 0.17 -0.18 -0.01 0.06 -0.11 -0.02 58 6 -0.05 -0.13 -0.13 -0.05 0.12 0.14 0.01 0.01 0.02 59 1 -0.03 -0.20 -0.08 -0.14 0.19 0.10 -0.03 0.04 0.01 60 1 -0.07 -0.13 -0.19 -0.03 0.12 0.18 0.03 0.00 0.03 61 1 -0.06 -0.13 -0.15 -0.01 0.12 0.24 0.03 0.04 0.05 7 8 9 A A A Frequencies -- 52.3977 52.9593 64.3447 Red. masses -- 4.5169 5.6188 5.1363 Frc consts -- 0.0073 0.0093 0.0125 IR Inten -- 0.4766 1.9464 1.1774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.02 0.00 0.00 0.02 -0.02 2 6 0.01 -0.01 0.00 0.00 -0.01 0.03 0.01 0.03 0.03 3 6 0.00 -0.01 -0.01 -0.01 -0.02 0.04 0.01 0.03 0.05 4 6 -0.01 -0.01 -0.03 0.00 -0.01 0.11 0.02 0.04 0.07 5 7 -0.01 -0.01 -0.05 0.01 0.01 0.15 0.02 0.03 0.09 6 6 0.00 0.00 -0.03 0.01 0.01 0.08 0.01 0.03 0.06 7 7 0.01 0.00 -0.01 0.01 0.00 0.04 0.01 0.03 0.04 8 7 0.00 0.00 -0.02 -0.01 0.02 0.03 0.01 0.00 0.04 9 16 -0.01 0.01 0.01 0.00 0.02 -0.02 0.07 -0.05 0.00 10 8 0.00 0.02 0.06 -0.03 0.05 -0.19 0.03 -0.10 -0.06 11 8 -0.06 0.02 0.00 0.13 -0.05 0.04 0.14 -0.06 0.01 12 6 0.03 0.00 -0.01 -0.13 0.10 0.08 0.05 -0.02 0.03 13 1 0.01 0.01 0.01 -0.11 0.08 0.06 0.08 -0.04 0.02 14 1 0.06 -0.01 0.00 -0.23 0.15 0.04 0.00 -0.01 0.02 15 1 0.02 -0.01 -0.04 -0.11 0.10 0.20 0.07 0.00 0.07 16 6 0.01 0.01 0.00 -0.01 0.03 -0.06 -0.05 -0.02 -0.05 17 1 0.02 0.02 0.01 0.04 -0.02 -0.09 -0.06 -0.08 -0.07 18 1 0.02 -0.01 0.01 -0.03 0.05 -0.07 -0.09 0.04 -0.07 19 1 0.01 0.01 0.00 -0.02 0.05 -0.10 -0.06 -0.04 -0.05 20 6 0.00 0.00 -0.03 0.00 -0.01 0.11 0.00 0.03 0.04 21 6 0.02 -0.01 -0.06 -0.04 -0.02 0.20 0.03 0.09 -0.14 22 6 0.02 -0.01 -0.04 -0.02 -0.01 0.12 0.00 0.09 -0.17 23 6 0.01 0.00 0.02 0.05 0.01 -0.05 -0.08 0.02 -0.01 24 6 -0.01 0.00 0.05 0.09 0.01 -0.13 -0.12 -0.04 0.17 25 6 -0.02 0.00 0.02 0.06 0.00 -0.04 -0.08 -0.03 0.19 26 1 -0.04 0.01 0.05 0.09 0.00 -0.10 -0.11 -0.06 0.32 27 1 -0.03 0.00 0.09 0.14 0.02 -0.25 -0.18 -0.09 0.29 28 9 0.01 0.00 0.05 0.08 0.02 -0.16 -0.12 0.01 -0.04 29 1 0.04 -0.01 -0.06 -0.05 -0.01 0.18 0.03 0.13 -0.31 30 1 0.03 -0.01 -0.10 -0.08 -0.03 0.31 0.08 0.15 -0.24 31 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.01 0.03 32 6 0.00 -0.03 0.07 -0.01 -0.03 -0.04 0.02 0.03 -0.06 33 6 0.00 0.03 0.06 -0.01 -0.03 -0.05 0.01 -0.03 -0.07 34 1 0.01 0.09 0.21 0.00 -0.03 -0.03 0.03 -0.05 -0.12 35 8 0.02 0.19 -0.09 -0.02 -0.01 -0.07 -0.02 -0.08 -0.02 36 1 0.02 0.18 -0.10 -0.02 0.00 -0.09 -0.02 -0.06 -0.05 37 6 -0.01 -0.14 0.01 -0.03 -0.07 -0.05 0.00 0.00 -0.06 38 6 -0.01 -0.09 0.02 -0.02 -0.03 -0.02 0.01 0.01 -0.04 39 8 0.01 0.03 -0.07 0.01 0.03 -0.07 0.03 0.06 -0.07 40 1 0.02 0.01 -0.01 0.02 0.03 -0.03 0.04 0.05 -0.04 41 6 -0.01 -0.19 -0.01 -0.05 -0.09 -0.02 -0.02 -0.05 -0.03 42 6 0.00 -0.02 0.01 -0.04 0.00 0.03 -0.01 -0.01 0.02 43 8 -0.02 0.28 0.00 -0.08 0.11 0.06 -0.05 0.04 0.05 44 1 -0.01 0.36 0.01 -0.07 0.17 0.09 -0.04 0.06 0.08 45 8 0.01 -0.13 0.02 0.00 -0.01 0.05 0.03 -0.02 0.04 46 1 0.07 -0.26 -0.18 -0.02 -0.13 -0.12 -0.02 -0.07 -0.10 47 1 -0.08 -0.33 0.08 -0.12 -0.17 0.03 -0.06 -0.10 0.00 48 1 -0.03 -0.05 0.13 -0.03 -0.01 0.04 0.02 0.02 0.02 49 1 -0.01 -0.19 -0.14 -0.02 -0.09 -0.10 0.00 0.00 -0.05 50 1 -0.02 -0.27 0.11 -0.05 -0.11 -0.03 -0.01 0.00 -0.06 51 1 -0.02 -0.08 0.12 0.01 -0.04 -0.03 0.05 0.09 -0.12 52 1 0.02 0.06 -0.05 -0.05 -0.02 -0.02 -0.02 -0.07 0.10 53 1 0.04 0.00 0.07 -0.01 -0.04 -0.03 -0.02 0.00 -0.05 54 6 -0.06 0.01 0.02 0.06 -0.02 -0.01 0.05 0.06 -0.05 55 1 -0.08 0.01 -0.03 0.08 -0.01 0.02 0.06 0.07 -0.02 56 1 -0.06 0.02 0.03 0.07 -0.03 -0.03 0.04 0.05 -0.10 57 1 -0.09 0.03 0.05 0.08 -0.03 -0.03 0.08 0.08 -0.06 58 6 0.06 -0.03 -0.03 -0.02 -0.01 0.02 -0.04 -0.01 -0.01 59 1 0.12 -0.04 -0.03 -0.07 -0.02 0.03 -0.09 -0.04 0.01 60 1 0.06 -0.02 -0.01 -0.01 -0.03 0.00 -0.04 -0.02 -0.07 61 1 0.04 -0.04 -0.08 0.00 0.01 0.06 -0.02 0.01 0.02 10 11 12 A A A Frequencies -- 66.0726 72.9462 77.5364 Red. masses -- 5.3015 4.3388 4.5444 Frc consts -- 0.0136 0.0136 0.0161 IR Inten -- 0.3081 0.2138 1.4242 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 0.00 -0.02 -0.10 -0.03 0.01 -0.09 2 6 0.01 -0.06 -0.01 -0.01 0.00 -0.04 -0.03 0.02 -0.05 3 6 0.01 -0.07 0.04 0.00 0.00 -0.01 -0.02 0.03 -0.01 4 6 0.00 -0.06 0.03 0.01 0.00 0.01 -0.01 0.02 0.00 5 7 -0.01 -0.05 0.01 0.01 0.01 0.02 -0.01 0.02 -0.01 6 6 0.00 -0.04 -0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 7 7 0.01 -0.05 -0.02 0.00 0.00 -0.03 -0.03 0.02 -0.05 8 7 0.00 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 0.01 9 16 -0.05 0.04 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 10 8 -0.03 0.09 -0.01 0.01 -0.02 -0.02 0.00 -0.05 0.07 11 8 -0.07 0.00 0.02 0.05 0.00 0.00 -0.04 0.04 -0.04 12 6 -0.08 0.06 0.03 0.01 -0.01 0.00 0.05 -0.07 -0.07 13 1 -0.10 0.07 0.06 0.02 -0.02 -0.02 0.05 -0.07 -0.08 14 1 -0.06 0.08 0.02 -0.01 -0.02 0.00 0.08 -0.12 -0.04 15 1 -0.09 0.02 0.04 0.01 -0.01 0.01 0.05 -0.06 -0.11 16 6 0.04 0.02 -0.05 0.00 -0.01 0.00 -0.04 -0.01 -0.01 17 1 0.07 0.00 -0.06 -0.04 -0.03 -0.01 -0.10 -0.04 -0.02 18 1 0.06 0.02 -0.06 0.01 0.01 -0.03 -0.02 0.01 -0.05 19 1 0.04 0.06 -0.06 0.01 -0.01 0.03 -0.02 -0.03 0.05 20 6 -0.01 -0.06 0.04 0.00 0.00 0.01 -0.01 0.02 0.01 21 6 0.01 -0.05 -0.03 0.00 0.01 -0.01 -0.02 0.01 0.06 22 6 0.02 -0.04 -0.06 0.00 0.01 -0.02 -0.02 0.01 0.06 23 6 0.00 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.02 0.00 24 6 -0.02 -0.07 0.06 -0.01 -0.01 0.02 0.02 0.03 -0.05 25 6 -0.03 -0.07 0.09 -0.01 -0.01 0.02 0.02 0.03 -0.05 26 1 -0.05 -0.08 0.14 -0.01 -0.01 0.04 0.03 0.04 -0.08 27 1 -0.04 -0.08 0.10 -0.02 -0.02 0.03 0.04 0.04 -0.10 28 9 0.02 -0.05 -0.05 -0.02 0.00 -0.01 0.01 0.03 -0.01 29 1 0.04 -0.03 -0.12 0.00 0.02 -0.03 -0.03 0.01 0.10 30 1 0.03 -0.04 -0.06 0.01 0.02 -0.02 -0.04 0.01 0.09 31 6 0.02 -0.05 0.06 0.00 0.01 0.01 -0.01 0.02 0.03 32 6 -0.01 0.04 0.02 -0.02 0.02 0.05 0.00 0.00 0.06 33 6 0.00 0.14 -0.01 -0.01 0.05 0.07 0.00 -0.06 0.08 34 1 -0.07 0.17 0.02 0.02 0.09 0.19 0.01 -0.10 0.00 35 8 0.04 0.17 -0.04 0.02 0.17 -0.04 -0.04 -0.14 0.15 36 1 0.04 0.17 -0.01 0.01 0.09 0.03 -0.02 -0.05 0.06 37 6 0.02 0.16 -0.02 -0.04 -0.08 0.06 0.02 0.00 0.08 38 6 0.02 0.15 -0.03 -0.04 -0.11 0.05 0.02 0.05 0.07 39 8 0.00 0.13 -0.01 -0.06 -0.18 0.10 0.01 0.20 -0.06 40 1 0.02 0.04 0.03 -0.09 -0.11 0.02 0.03 0.16 0.00 41 6 0.00 0.14 -0.01 0.00 -0.03 0.04 0.04 -0.11 0.01 42 6 0.01 -0.05 0.00 -0.02 0.04 -0.02 0.03 -0.06 -0.01 43 8 0.00 -0.03 0.01 0.03 0.00 -0.06 0.05 0.06 -0.03 44 1 0.00 -0.16 0.02 0.02 0.06 -0.10 0.05 0.07 -0.05 45 8 0.02 -0.21 0.01 -0.07 0.15 -0.05 0.02 -0.12 -0.02 46 1 -0.10 0.18 0.05 0.06 -0.03 0.09 0.05 -0.16 -0.14 47 1 0.07 0.21 -0.05 0.00 -0.01 0.02 0.04 -0.23 0.10 48 1 0.04 0.14 -0.04 -0.05 -0.13 -0.02 0.00 0.09 0.20 49 1 0.03 0.17 0.00 -0.08 -0.09 -0.02 0.05 -0.01 0.09 50 1 0.03 0.18 -0.03 -0.02 -0.13 0.10 0.01 0.00 0.08 51 1 -0.05 0.07 -0.02 -0.05 0.00 0.05 0.00 0.01 0.05 52 1 0.06 -0.08 0.10 0.03 0.02 0.00 0.00 0.02 0.04 53 1 -0.02 -0.09 -0.13 -0.07 -0.05 -0.24 -0.08 -0.03 -0.20 54 6 0.15 -0.10 -0.04 0.22 -0.06 -0.10 0.15 -0.03 -0.09 55 1 0.19 -0.08 0.05 0.30 -0.02 0.04 0.22 0.01 0.02 56 1 0.15 -0.11 -0.06 0.23 -0.08 -0.15 0.17 -0.04 -0.13 57 1 0.19 -0.13 -0.09 0.30 -0.11 -0.20 0.22 -0.07 -0.17 58 6 -0.05 -0.02 0.05 -0.12 0.06 0.04 -0.12 0.07 0.02 59 1 -0.17 -0.01 0.05 -0.31 0.09 0.05 -0.28 0.09 0.03 60 1 -0.03 -0.04 0.01 -0.09 0.03 -0.02 -0.10 0.04 -0.03 61 1 -0.01 0.02 0.14 -0.05 0.13 0.21 -0.06 0.13 0.16 13 14 15 A A A Frequencies -- 89.8713 111.2110 118.2065 Red. masses -- 4.5120 5.5724 4.4988 Frc consts -- 0.0215 0.0406 0.0370 IR Inten -- 4.0327 1.1826 1.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 -0.11 0.04 -0.02 -0.03 0.02 0.04 2 6 0.02 -0.01 0.05 -0.04 0.02 0.03 0.04 -0.01 0.08 3 6 0.01 -0.01 0.07 0.02 0.04 0.05 0.04 0.00 0.02 4 6 0.00 0.00 0.08 0.02 0.02 0.01 0.05 -0.02 -0.02 5 7 0.00 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.04 0.00 6 6 0.00 0.01 0.04 -0.03 -0.03 0.00 0.06 -0.04 0.07 7 7 0.02 0.01 0.03 -0.04 -0.02 0.02 0.06 -0.03 0.13 8 7 0.00 0.02 0.01 -0.04 -0.03 -0.03 0.05 0.00 0.04 9 16 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 0.04 0.01 10 8 0.02 -0.05 0.18 -0.07 0.05 0.00 0.02 0.08 -0.01 11 8 -0.11 0.13 -0.09 -0.13 -0.04 0.01 -0.01 0.03 0.01 12 6 0.12 -0.12 -0.15 -0.11 0.01 0.01 -0.03 0.03 0.01 13 1 0.08 -0.09 -0.17 -0.12 0.02 0.03 -0.05 0.05 0.01 14 1 0.22 -0.21 -0.09 -0.09 0.02 0.01 -0.02 0.04 0.01 15 1 0.10 -0.14 -0.27 -0.11 -0.01 0.01 -0.04 0.00 0.02 16 6 -0.06 0.02 -0.25 -0.02 -0.02 -0.01 0.07 0.02 -0.19 17 1 -0.07 -0.17 -0.34 0.02 0.00 0.00 0.21 -0.10 -0.25 18 1 -0.08 0.16 -0.36 -0.02 -0.05 0.02 0.00 0.09 -0.19 19 1 -0.05 0.05 -0.24 -0.03 -0.01 -0.04 0.02 0.09 -0.31 20 6 -0.01 -0.01 0.09 0.03 0.02 -0.01 0.06 -0.02 -0.09 21 6 -0.03 0.00 0.11 0.01 0.04 -0.01 0.07 -0.02 -0.10 22 6 -0.03 0.00 0.07 -0.01 0.03 0.00 0.04 -0.03 -0.06 23 6 0.00 0.00 -0.01 -0.02 0.01 0.00 0.02 -0.04 -0.01 24 6 0.01 -0.01 -0.01 0.01 0.00 -0.03 0.04 -0.04 -0.05 25 6 0.00 -0.02 0.04 0.03 0.01 -0.03 0.06 -0.03 -0.09 26 1 0.02 -0.02 0.04 0.04 0.00 -0.04 0.08 -0.04 -0.10 27 1 0.02 -0.02 -0.06 0.01 -0.01 -0.03 0.03 -0.05 -0.03 28 9 0.01 0.00 -0.08 -0.05 0.00 0.02 -0.03 -0.06 0.10 29 1 -0.04 0.01 0.07 -0.02 0.04 0.01 0.03 -0.03 -0.04 30 1 -0.03 0.01 0.14 0.02 0.05 0.00 0.07 -0.01 -0.11 31 6 0.00 -0.02 0.05 0.03 0.05 0.04 0.03 0.02 0.00 32 6 0.01 0.01 -0.01 0.07 0.03 0.00 0.01 0.08 -0.04 33 6 0.00 0.02 -0.04 0.08 -0.01 -0.03 0.00 0.02 -0.01 34 1 0.00 0.03 -0.03 0.08 -0.01 -0.02 0.05 -0.02 -0.07 35 8 0.00 0.04 -0.06 0.05 0.01 -0.05 -0.03 -0.06 0.06 36 1 -0.01 0.00 -0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.05 37 6 0.00 0.00 -0.05 0.11 -0.05 -0.07 -0.04 0.05 0.04 38 6 0.00 -0.02 -0.05 0.12 -0.07 -0.07 -0.05 0.00 0.05 39 8 0.00 -0.06 -0.01 0.14 -0.11 -0.03 -0.08 0.03 0.02 40 1 0.00 -0.06 -0.02 0.13 -0.10 -0.04 -0.08 0.03 0.00 41 6 -0.02 0.03 -0.02 0.11 -0.02 -0.04 -0.05 -0.09 0.02 42 6 -0.01 0.02 0.01 0.13 0.01 0.04 -0.06 -0.01 -0.02 43 8 -0.04 -0.01 0.04 0.06 -0.01 0.09 -0.02 0.02 -0.05 44 1 -0.03 -0.01 0.06 0.08 0.01 0.15 -0.03 0.09 -0.08 45 8 0.01 0.04 0.02 0.19 0.04 0.07 -0.10 0.03 -0.04 46 1 -0.03 0.04 0.02 0.12 -0.02 -0.02 -0.02 -0.13 -0.08 47 1 -0.04 0.06 -0.05 0.05 -0.01 -0.06 -0.06 -0.18 0.09 48 1 0.01 -0.03 -0.08 0.13 -0.08 -0.11 0.00 0.00 0.09 49 1 -0.01 0.01 -0.05 0.11 -0.05 -0.08 -0.09 0.08 0.08 50 1 0.01 0.00 -0.05 0.14 -0.07 -0.05 -0.03 0.10 0.00 51 1 0.03 0.03 -0.03 0.12 0.05 -0.02 0.00 0.12 -0.08 52 1 -0.01 -0.04 0.06 0.01 0.03 0.05 0.05 -0.01 0.05 53 1 0.03 -0.03 0.04 -0.13 0.08 -0.09 -0.04 0.07 0.00 54 6 0.02 0.02 0.00 -0.06 0.07 -0.04 -0.03 0.08 -0.01 55 1 0.01 0.03 -0.01 -0.03 0.00 0.05 -0.02 0.01 0.05 56 1 0.02 0.01 -0.02 -0.15 0.10 -0.10 -0.14 0.12 -0.08 57 1 0.01 0.03 0.02 0.05 0.12 -0.09 0.07 0.17 -0.03 58 6 0.04 -0.04 0.00 -0.25 0.00 0.05 -0.14 -0.07 0.05 59 1 0.04 -0.07 0.01 -0.35 -0.02 0.08 -0.19 -0.13 0.09 60 1 0.05 -0.05 -0.03 -0.30 0.01 -0.03 -0.20 -0.07 -0.04 61 1 0.04 -0.03 -0.02 -0.21 -0.01 0.17 -0.12 -0.09 0.12 16 17 18 A A A Frequencies -- 127.0357 129.1741 150.8454 Red. masses -- 3.9473 3.3379 2.3571 Frc consts -- 0.0375 0.0328 0.0316 IR Inten -- 0.8231 0.2111 0.9263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.06 -0.02 0.04 -0.04 0.02 0.00 2 6 -0.01 0.00 0.04 0.03 0.01 0.13 0.01 0.00 0.00 3 6 -0.05 -0.01 -0.06 0.00 0.00 0.08 0.00 -0.01 -0.04 4 6 -0.06 0.00 -0.04 -0.03 0.00 -0.02 0.00 0.00 0.00 5 7 -0.04 0.01 0.03 -0.05 0.01 -0.11 0.00 0.00 -0.02 6 6 -0.01 0.02 0.10 -0.01 0.02 -0.02 0.01 0.01 -0.01 7 7 0.01 0.02 0.13 0.03 0.03 0.14 0.02 0.00 0.03 8 7 -0.01 0.02 0.10 -0.03 0.01 -0.11 0.00 0.02 -0.07 9 16 0.01 0.00 0.02 -0.01 -0.02 -0.03 0.02 0.01 -0.02 10 8 -0.01 -0.03 -0.02 -0.01 -0.05 0.00 0.02 -0.02 0.01 11 8 0.07 0.04 0.01 -0.04 -0.07 -0.01 0.00 0.01 -0.02 12 6 -0.02 -0.02 0.02 0.07 0.04 0.00 0.09 0.04 -0.02 13 1 -0.01 -0.03 -0.03 0.08 0.02 0.07 0.10 0.03 0.03 14 1 -0.08 -0.04 0.02 0.09 0.08 -0.02 0.11 0.06 -0.02 15 1 -0.01 0.00 0.05 0.07 0.05 -0.03 0.09 0.06 -0.05 16 6 -0.07 0.01 -0.11 -0.01 0.01 0.09 0.05 0.04 0.02 17 1 -0.08 -0.14 -0.19 0.22 0.22 0.19 0.44 0.23 0.11 18 1 -0.09 0.13 -0.20 -0.14 -0.15 0.36 -0.17 -0.12 0.38 19 1 -0.07 0.03 -0.11 -0.10 -0.06 -0.15 -0.10 -0.01 -0.37 20 6 -0.05 0.01 -0.08 -0.04 0.00 -0.03 -0.01 -0.01 0.05 21 6 -0.02 -0.02 -0.08 -0.03 -0.02 0.00 -0.02 -0.01 0.06 22 6 0.01 -0.01 -0.04 -0.01 -0.02 0.02 -0.02 -0.01 0.04 23 6 0.01 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 24 6 -0.01 0.07 -0.03 0.00 0.03 -0.03 -0.02 -0.02 0.06 25 6 -0.04 0.05 -0.07 -0.02 0.02 -0.04 -0.02 -0.02 0.07 26 1 -0.07 0.08 -0.08 -0.03 0.04 -0.05 -0.02 -0.02 0.07 27 1 0.00 0.10 0.00 0.01 0.05 -0.04 -0.02 -0.02 0.05 28 9 0.04 0.03 0.08 0.03 0.02 0.02 0.01 0.00 -0.07 29 1 0.04 -0.04 -0.03 0.00 -0.04 0.04 -0.02 0.00 0.03 30 1 -0.03 -0.05 -0.09 -0.04 -0.04 0.00 -0.02 -0.01 0.06 31 6 -0.06 -0.02 -0.13 0.00 0.00 0.07 -0.01 -0.02 -0.06 32 6 -0.05 -0.16 0.03 0.00 0.01 0.04 0.00 -0.04 -0.05 33 6 -0.03 -0.07 0.04 -0.02 0.01 -0.01 0.01 -0.03 -0.01 34 1 -0.08 -0.01 0.12 -0.03 0.00 -0.03 0.03 -0.02 0.03 35 8 0.04 0.03 -0.05 -0.05 0.00 0.00 0.05 0.00 -0.04 36 1 0.05 0.06 -0.04 -0.06 -0.01 -0.01 0.06 0.01 -0.01 37 6 0.00 -0.10 0.01 0.00 0.02 -0.03 -0.03 -0.06 0.01 38 6 0.00 0.03 0.00 0.00 0.00 -0.04 -0.02 0.01 0.05 39 8 0.06 0.03 0.02 -0.02 -0.02 -0.03 0.02 0.04 0.04 40 1 0.07 0.05 0.05 -0.02 -0.03 -0.04 0.03 0.06 0.06 41 6 0.04 0.14 0.02 -0.02 0.01 -0.03 0.01 0.03 0.05 42 6 0.04 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 43 8 0.04 -0.03 0.00 -0.05 0.00 0.02 0.04 -0.01 -0.03 44 1 0.04 -0.13 0.00 -0.04 0.00 0.05 0.03 -0.03 -0.07 45 8 0.04 -0.07 0.01 0.01 0.02 0.01 -0.04 -0.03 -0.02 46 1 0.00 0.19 0.16 -0.03 0.01 -0.03 0.00 0.05 0.08 47 1 0.09 0.25 -0.06 -0.04 0.02 -0.04 0.04 0.06 0.03 48 1 -0.09 0.05 -0.01 0.01 -0.01 -0.06 -0.06 0.03 0.08 49 1 0.09 -0.15 -0.08 0.00 0.03 0.00 0.00 -0.09 -0.05 50 1 -0.05 -0.18 0.06 0.03 0.04 -0.03 -0.08 -0.11 0.04 51 1 -0.07 -0.30 0.17 0.02 0.02 0.03 -0.02 -0.04 -0.05 52 1 -0.10 0.10 -0.27 -0.01 -0.01 0.08 -0.02 -0.03 -0.06 53 1 -0.01 -0.04 0.00 0.04 -0.09 0.02 -0.04 0.08 -0.02 54 6 0.05 0.03 -0.02 0.16 0.10 -0.06 -0.08 0.02 0.01 55 1 0.07 0.04 0.01 0.20 0.17 -0.01 -0.09 -0.10 0.05 56 1 0.04 0.02 -0.08 0.16 0.07 -0.20 -0.19 0.07 0.01 57 1 0.08 0.05 -0.03 0.22 0.18 -0.05 0.00 0.07 -0.02 58 6 -0.02 -0.05 0.00 0.04 -0.11 -0.01 -0.12 0.00 0.04 59 1 -0.06 -0.09 0.04 -0.06 -0.24 0.09 -0.15 0.00 0.04 60 1 -0.01 -0.07 -0.06 0.10 -0.19 -0.18 -0.17 0.02 0.02 61 1 0.00 -0.01 0.03 0.09 0.01 0.03 -0.11 -0.04 0.10 19 20 21 A A A Frequencies -- 166.5024 169.5390 178.5870 Red. masses -- 5.0427 1.6963 2.9730 Frc consts -- 0.0824 0.0287 0.0559 IR Inten -- 1.3186 1.9437 0.6292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.03 0.00 2 6 0.00 -0.03 -0.03 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 3 6 -0.03 -0.04 -0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.05 4 6 -0.06 -0.04 -0.06 0.01 0.00 0.03 -0.04 0.00 -0.04 5 7 -0.06 0.01 -0.08 0.02 -0.01 0.06 -0.03 0.01 0.01 6 6 -0.01 0.03 -0.03 0.00 -0.01 0.02 -0.02 0.01 0.04 7 7 0.01 0.00 -0.03 -0.02 -0.01 -0.04 0.00 0.00 0.05 8 7 0.02 0.06 0.04 0.00 0.00 0.02 -0.02 0.00 0.06 9 16 0.09 0.05 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 10 8 0.06 -0.01 -0.03 -0.01 -0.02 0.01 -0.04 -0.04 0.00 11 8 0.16 0.09 -0.01 0.01 0.02 0.00 0.02 0.02 0.01 12 6 0.14 0.08 0.01 -0.01 -0.02 -0.01 -0.06 -0.04 0.01 13 1 0.19 0.03 0.02 -0.01 -0.02 -0.04 -0.02 -0.06 -0.07 14 1 0.09 0.09 0.00 -0.03 -0.05 0.00 -0.14 -0.08 0.02 15 1 0.16 0.14 0.03 -0.01 -0.02 0.00 -0.04 0.00 0.06 16 6 0.01 0.06 -0.01 0.04 0.02 -0.03 -0.03 0.00 -0.03 17 1 -0.14 -0.02 -0.04 0.55 0.16 0.03 0.23 0.04 -0.02 18 1 0.08 0.12 -0.14 -0.26 -0.10 0.37 -0.22 -0.01 0.17 19 1 0.06 0.07 0.13 -0.15 0.00 -0.52 -0.14 -0.01 -0.30 20 6 -0.09 -0.05 -0.04 0.03 0.01 0.00 -0.07 0.00 -0.02 21 6 -0.07 -0.10 -0.01 0.03 0.02 -0.03 -0.06 -0.02 0.00 22 6 -0.02 -0.09 0.02 0.02 0.02 -0.03 -0.03 -0.02 0.01 23 6 0.01 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.02 0.01 24 6 -0.04 0.00 0.02 0.02 0.00 -0.03 -0.04 0.04 0.02 25 6 -0.09 -0.02 0.00 0.03 0.00 -0.02 -0.07 0.03 0.00 26 1 -0.12 0.01 0.00 0.04 -0.01 -0.03 -0.09 0.05 0.00 27 1 -0.03 0.04 0.03 0.02 -0.01 -0.03 -0.04 0.06 0.03 28 9 0.09 -0.02 -0.01 -0.03 -0.01 0.04 0.04 0.04 -0.01 29 1 0.01 -0.12 0.03 0.02 0.02 -0.04 -0.01 -0.04 0.02 30 1 -0.08 -0.14 -0.01 0.03 0.03 -0.03 -0.07 -0.04 -0.01 31 6 -0.01 -0.03 0.07 -0.01 0.02 0.01 0.00 -0.01 -0.07 32 6 -0.04 -0.01 0.12 -0.02 -0.02 0.07 0.00 0.02 -0.09 33 6 -0.04 0.04 0.06 -0.03 0.00 0.04 0.04 0.06 -0.05 34 1 -0.10 0.05 0.02 -0.05 0.00 0.03 0.00 0.07 -0.09 35 8 -0.08 0.02 0.08 -0.06 0.00 0.03 0.12 0.01 0.00 36 1 -0.09 0.01 0.03 -0.06 0.01 0.00 0.13 0.02 0.06 37 6 0.05 0.08 0.00 0.01 0.00 0.00 0.03 0.17 0.01 38 6 0.04 -0.02 -0.09 0.00 0.00 -0.04 0.05 -0.01 0.04 39 8 -0.03 -0.07 -0.07 -0.01 -0.02 -0.03 -0.01 -0.03 0.04 40 1 -0.04 -0.10 -0.11 -0.02 -0.03 -0.04 -0.01 -0.06 0.02 41 6 0.01 -0.04 -0.09 0.00 0.02 -0.04 0.03 -0.15 0.02 42 6 0.03 0.00 0.00 0.00 0.01 0.00 0.04 -0.03 0.01 43 8 -0.06 0.00 0.07 -0.04 0.00 0.03 0.06 0.01 -0.01 44 1 -0.03 0.03 0.15 -0.02 -0.01 0.06 0.05 0.11 -0.04 45 8 0.11 0.03 0.03 0.04 0.00 0.01 0.02 0.04 0.00 46 1 0.02 -0.05 -0.14 -0.01 0.03 -0.02 0.06 -0.22 -0.17 47 1 -0.04 -0.07 -0.07 -0.01 0.04 -0.05 0.00 -0.30 0.13 48 1 0.08 -0.05 -0.14 -0.01 -0.01 -0.07 0.18 -0.04 0.05 49 1 0.03 0.12 0.10 0.02 0.00 0.01 -0.05 0.25 0.17 50 1 0.15 0.14 -0.04 0.04 0.00 0.00 0.09 0.32 -0.10 51 1 -0.07 -0.02 0.12 -0.02 -0.05 0.10 -0.02 0.04 -0.12 52 1 0.04 -0.01 0.06 0.00 0.05 -0.03 0.00 -0.03 -0.05 53 1 -0.04 0.06 -0.04 -0.01 -0.03 -0.02 0.01 -0.04 0.01 54 6 -0.10 -0.04 0.02 0.00 -0.05 -0.01 0.02 -0.04 0.00 55 1 -0.12 -0.18 0.05 -0.01 -0.02 -0.03 0.02 0.00 -0.02 56 1 -0.22 0.02 0.06 0.05 -0.07 0.04 0.06 -0.06 0.02 57 1 -0.03 -0.01 -0.02 -0.05 -0.10 0.00 -0.02 -0.07 0.01 58 6 -0.14 -0.01 0.05 0.03 0.04 -0.03 0.05 -0.02 -0.02 59 1 -0.15 0.02 0.03 0.05 0.07 -0.05 0.07 -0.01 -0.03 60 1 -0.21 0.03 0.06 0.06 0.04 0.02 0.06 -0.02 -0.01 61 1 -0.14 -0.09 0.11 0.03 0.04 -0.05 0.04 -0.01 -0.05 22 23 24 A A A Frequencies -- 204.2306 209.0815 214.7629 Red. masses -- 1.9736 1.3902 3.6071 Frc consts -- 0.0485 0.0358 0.0980 IR Inten -- 0.3309 2.1485 3.8854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.07 0.00 2 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.01 3 6 0.01 -0.01 0.07 0.00 -0.01 0.04 -0.01 -0.03 0.04 4 6 -0.02 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.11 5 7 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 0.14 6 6 -0.03 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.03 7 7 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 -0.01 -0.02 8 7 -0.02 0.02 0.03 0.00 0.01 0.02 -0.05 0.03 -0.09 9 16 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 0.02 -0.04 10 8 -0.03 -0.03 0.00 0.01 -0.02 0.00 -0.03 -0.04 0.00 11 8 0.04 0.05 0.00 0.04 0.02 0.00 -0.03 0.03 -0.05 12 6 0.04 0.03 0.01 -0.02 -0.01 0.01 0.15 0.12 -0.01 13 1 0.36 -0.21 -0.25 -0.40 0.26 0.32 0.14 0.11 0.18 14 1 -0.38 -0.11 0.02 0.46 0.16 -0.01 0.27 0.22 -0.04 15 1 0.18 0.40 0.21 -0.18 -0.44 -0.23 0.13 0.13 -0.11 16 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.05 0.02 0.06 17 1 0.03 0.02 0.00 0.05 0.02 0.00 -0.21 0.08 0.09 18 1 -0.07 0.02 0.04 -0.05 0.01 0.05 0.04 -0.01 0.00 19 1 -0.05 0.01 -0.05 -0.03 0.00 -0.06 0.01 -0.01 0.21 20 6 -0.03 -0.01 -0.02 -0.03 0.00 -0.02 0.02 0.02 0.05 21 6 -0.01 -0.02 -0.03 -0.02 -0.01 -0.02 0.04 0.05 -0.03 22 6 0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.04 0.06 -0.09 23 6 0.01 0.00 -0.02 0.00 0.01 -0.01 0.02 0.04 -0.04 24 6 0.01 0.01 -0.05 0.00 0.02 -0.03 0.06 0.03 -0.09 25 6 -0.01 0.00 -0.04 -0.02 0.02 -0.03 0.05 0.03 -0.03 26 1 -0.02 0.01 -0.03 -0.04 0.02 -0.02 0.05 0.02 -0.03 27 1 0.02 0.03 -0.06 0.00 0.04 -0.04 0.06 0.02 -0.11 28 9 0.01 -0.01 0.05 0.02 0.01 0.03 -0.06 0.02 0.09 29 1 0.01 -0.03 -0.01 0.00 -0.02 0.00 0.04 0.07 -0.10 30 1 -0.02 -0.03 -0.02 -0.03 -0.02 -0.02 0.04 0.07 -0.03 31 6 0.02 -0.02 0.12 0.01 -0.01 0.07 -0.03 -0.05 -0.04 32 6 0.03 0.09 -0.05 0.02 0.05 -0.03 -0.01 -0.10 0.00 33 6 0.03 0.00 -0.04 0.01 0.00 -0.02 0.00 0.00 -0.02 34 1 0.09 -0.03 -0.04 0.05 -0.01 -0.02 -0.07 0.03 -0.02 35 8 -0.01 -0.01 -0.04 -0.01 0.00 -0.02 0.07 0.00 -0.02 36 1 -0.02 -0.04 -0.03 -0.01 -0.02 -0.01 0.08 0.03 0.01 37 6 -0.02 -0.06 -0.02 -0.01 -0.03 -0.01 0.01 0.08 0.00 38 6 0.00 -0.01 0.03 0.00 0.00 0.02 0.02 0.01 0.01 39 8 0.04 0.02 0.02 0.02 0.01 0.01 -0.01 -0.01 0.02 40 1 0.04 0.04 0.04 0.02 0.02 0.02 -0.01 -0.02 0.01 41 6 0.01 0.02 0.04 0.01 0.01 0.02 0.00 -0.05 0.01 42 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 43 8 0.04 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.01 44 1 0.03 -0.01 -0.05 0.02 -0.01 -0.03 0.00 0.03 -0.02 45 8 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 46 1 0.01 0.03 0.08 0.01 0.01 0.04 -0.01 -0.07 -0.07 47 1 0.02 0.05 0.02 0.01 0.02 0.01 -0.02 -0.10 0.04 48 1 -0.04 0.01 0.06 -0.02 0.00 0.03 0.07 -0.01 0.00 49 1 -0.01 -0.09 -0.11 -0.01 -0.05 -0.06 -0.01 0.12 0.10 50 1 -0.07 -0.13 0.02 -0.04 -0.07 0.01 0.03 0.16 -0.06 51 1 0.07 0.23 -0.18 0.04 0.14 -0.11 -0.03 -0.17 0.07 52 1 0.03 -0.14 0.24 0.02 -0.09 0.15 -0.07 0.01 -0.12 53 1 -0.01 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 0.00 54 6 -0.01 -0.04 0.01 -0.01 -0.03 0.00 -0.03 -0.12 0.03 55 1 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 -0.03 -0.28 0.12 56 1 0.05 -0.06 0.03 0.02 -0.04 0.03 -0.18 -0.03 0.07 57 1 -0.07 -0.08 0.03 -0.04 -0.06 0.01 0.09 -0.09 -0.05 58 6 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.09 0.00 59 1 0.03 -0.01 -0.02 0.02 0.00 -0.02 -0.15 -0.17 0.06 60 1 0.00 -0.01 0.01 -0.02 0.00 0.02 0.02 -0.16 -0.13 61 1 -0.01 -0.03 -0.03 -0.02 -0.04 -0.02 0.01 0.02 0.05 25 26 27 A A A Frequencies -- 218.5847 231.0985 249.2716 Red. masses -- 1.1096 3.4147 1.1712 Frc consts -- 0.0312 0.1074 0.0429 IR Inten -- 0.2637 1.3341 0.4897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 -0.06 -0.01 -0.02 -0.02 0.01 2 6 0.00 0.00 0.01 0.04 -0.05 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.04 -0.03 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 5 7 0.00 0.00 0.01 0.00 -0.02 -0.06 0.00 -0.02 -0.02 6 6 0.00 0.00 0.02 0.03 -0.02 -0.03 0.00 -0.02 0.00 7 7 0.01 0.00 0.03 0.05 -0.04 -0.01 0.00 -0.02 0.01 8 7 -0.01 0.00 -0.01 0.04 -0.03 -0.01 0.01 -0.01 0.00 9 16 0.00 0.00 -0.01 0.02 -0.02 0.01 0.01 0.00 0.00 10 8 -0.01 0.00 0.00 0.06 0.07 0.00 0.02 0.02 -0.01 11 8 -0.01 0.00 -0.01 -0.01 -0.07 0.03 0.00 -0.01 0.00 12 6 0.03 0.03 0.00 -0.05 -0.08 -0.02 0.02 0.00 -0.01 13 1 0.04 0.02 0.04 0.01 -0.11 -0.18 0.03 -0.01 -0.01 14 1 0.05 0.05 -0.01 -0.18 -0.18 0.01 0.02 0.00 0.00 15 1 0.03 0.04 -0.02 -0.02 -0.02 0.06 0.02 0.01 -0.01 16 6 -0.01 0.00 0.01 0.08 -0.01 -0.02 0.04 0.00 -0.01 17 1 -0.03 0.01 0.01 0.11 -0.02 -0.03 0.03 -0.01 -0.01 18 1 0.01 0.00 0.00 0.11 -0.03 -0.03 0.06 -0.01 -0.03 19 1 0.00 0.00 0.03 0.08 0.03 -0.03 0.04 0.02 0.01 20 6 0.00 0.00 0.01 -0.02 0.05 -0.02 0.01 0.01 -0.01 21 6 0.01 0.00 0.00 -0.05 0.08 0.01 -0.01 0.02 0.00 22 6 0.01 0.00 -0.01 -0.05 0.09 0.03 -0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.04 0.13 0.01 -0.01 0.03 0.01 24 6 0.01 0.00 0.00 -0.02 0.11 0.00 0.00 0.02 0.01 25 6 0.01 0.00 0.00 -0.02 0.10 0.00 0.00 0.02 0.00 26 1 0.01 -0.01 0.00 -0.04 0.12 0.00 0.00 0.02 0.00 27 1 0.01 -0.01 -0.01 -0.02 0.09 0.00 -0.01 0.01 0.01 28 9 0.00 -0.01 0.00 -0.03 0.14 0.00 -0.01 0.03 -0.01 29 1 0.00 0.00 -0.01 -0.04 0.07 0.05 -0.01 0.02 0.02 30 1 0.01 0.00 0.00 -0.04 0.11 0.02 0.00 0.03 0.01 31 6 -0.01 0.00 -0.01 0.04 -0.04 0.04 0.00 0.00 -0.01 32 6 -0.01 -0.01 0.00 0.02 -0.01 0.03 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 35 8 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 39 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 45 8 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 46 1 0.00 -0.01 -0.01 -0.03 0.03 0.01 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 -0.02 0.04 -0.03 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 49 1 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 50 1 0.01 0.02 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 51 1 -0.01 -0.03 0.01 0.02 0.00 0.02 0.00 -0.01 0.01 52 1 -0.01 0.01 -0.03 0.06 -0.04 0.05 0.00 0.01 -0.01 53 1 -0.01 0.00 -0.02 0.02 -0.03 -0.03 -0.02 -0.03 0.01 54 6 0.03 0.00 -0.02 0.00 -0.14 0.04 -0.03 -0.03 0.01 55 1 0.02 0.29 -0.17 0.01 -0.37 0.17 -0.07 0.35 -0.26 56 1 0.33 -0.14 0.01 -0.21 -0.02 0.08 0.39 -0.22 0.10 57 1 -0.22 -0.13 0.10 0.18 -0.10 -0.08 -0.42 -0.22 0.20 58 6 -0.04 -0.01 0.01 -0.06 -0.14 0.00 -0.03 -0.03 0.01 59 1 0.35 0.17 -0.15 0.17 -0.10 -0.06 -0.31 -0.16 0.13 60 1 -0.30 0.22 0.32 -0.26 0.00 0.11 0.12 -0.18 -0.22 61 1 -0.19 -0.44 -0.13 -0.14 -0.42 -0.07 0.08 0.24 0.14 28 29 30 A A A Frequencies -- 260.7884 269.4331 285.4617 Red. masses -- 4.5426 6.7073 5.2870 Frc consts -- 0.1820 0.2869 0.2538 IR Inten -- 0.9906 2.5763 2.1304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.06 2 6 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 3 6 0.01 -0.02 0.10 -0.04 -0.03 -0.03 0.04 0.00 -0.01 4 6 -0.03 -0.01 0.07 -0.03 -0.01 0.08 0.02 0.00 0.00 5 7 -0.03 0.03 0.05 0.02 0.03 0.23 0.06 0.00 0.13 6 6 -0.01 0.03 -0.06 0.03 0.04 0.08 0.04 -0.02 0.14 7 7 -0.01 0.01 -0.14 0.03 0.02 0.02 0.03 -0.02 0.06 8 7 0.00 0.04 -0.09 0.01 0.02 -0.11 0.03 -0.05 0.13 9 16 0.04 0.00 0.02 0.04 -0.01 -0.03 -0.05 -0.03 -0.04 10 8 0.06 0.05 0.04 0.12 0.17 -0.02 -0.04 0.02 -0.09 11 8 0.03 -0.06 0.05 -0.10 -0.21 0.05 -0.14 -0.07 -0.04 12 6 -0.07 -0.12 -0.04 0.07 -0.10 -0.11 0.13 0.09 -0.02 13 1 -0.08 -0.10 -0.24 0.13 -0.13 -0.26 0.21 0.01 0.17 14 1 -0.18 -0.26 0.02 0.03 -0.25 -0.03 0.24 0.18 -0.05 15 1 -0.07 -0.13 0.03 0.09 -0.01 -0.15 0.15 0.19 -0.14 16 6 0.01 0.04 0.00 0.06 0.03 0.01 0.04 -0.05 0.01 17 1 0.03 0.10 0.03 0.00 0.09 0.04 0.07 -0.11 -0.02 18 1 0.02 -0.01 0.05 0.16 -0.04 -0.01 0.03 -0.01 -0.02 19 1 0.01 0.02 -0.01 0.10 0.06 0.10 0.03 0.00 0.00 20 6 -0.07 -0.02 0.02 -0.10 -0.03 0.01 -0.06 -0.01 -0.08 21 6 -0.04 -0.03 -0.02 -0.07 -0.05 -0.03 -0.08 -0.03 -0.04 22 6 0.01 -0.03 -0.06 -0.01 -0.04 -0.07 -0.06 -0.04 0.02 23 6 0.01 -0.01 -0.04 -0.01 -0.01 -0.04 -0.04 0.01 0.02 24 6 0.00 0.02 -0.07 -0.03 0.03 -0.06 -0.07 0.03 0.02 25 6 -0.05 0.00 -0.02 -0.09 0.00 -0.03 -0.08 0.02 -0.04 26 1 -0.06 0.00 -0.01 -0.11 0.02 -0.01 -0.11 0.04 -0.04 27 1 0.01 0.04 -0.08 -0.02 0.05 -0.06 -0.07 0.04 0.04 28 9 0.03 -0.01 0.07 0.06 0.01 0.07 0.08 0.04 0.00 29 1 0.02 -0.04 -0.06 0.01 -0.06 -0.08 -0.05 -0.07 0.04 30 1 -0.05 -0.06 -0.01 -0.09 -0.08 -0.03 -0.08 -0.05 -0.05 31 6 0.00 -0.10 0.08 -0.05 -0.03 -0.04 0.07 0.01 0.05 32 6 0.04 -0.16 0.08 -0.09 0.09 -0.11 0.06 0.06 0.01 33 6 0.03 -0.04 -0.01 -0.07 0.03 -0.02 0.08 0.01 0.07 34 1 -0.09 0.02 0.01 0.00 0.00 -0.02 0.11 0.00 0.10 35 8 0.14 -0.01 -0.03 -0.15 0.03 -0.03 0.15 -0.01 0.10 36 1 0.16 0.04 0.02 -0.16 -0.03 -0.04 0.17 0.03 0.12 37 6 0.06 0.06 -0.03 -0.08 -0.01 0.03 0.04 -0.06 0.03 38 6 0.04 0.02 -0.03 -0.04 0.00 0.06 0.00 -0.02 -0.06 39 8 0.06 -0.01 -0.01 -0.10 0.01 0.04 0.07 -0.02 -0.05 40 1 0.07 -0.01 0.03 -0.11 -0.01 -0.01 0.07 0.04 -0.03 41 6 -0.06 -0.01 0.01 0.09 -0.02 0.00 -0.05 0.04 -0.05 42 6 -0.08 -0.01 0.00 0.12 0.01 0.00 -0.08 0.00 -0.04 43 8 -0.05 0.01 -0.03 0.10 -0.01 0.03 -0.14 0.00 -0.01 44 1 -0.06 0.03 -0.05 0.10 -0.02 0.05 -0.11 -0.01 0.05 45 8 -0.13 0.01 -0.02 0.18 0.00 0.03 -0.06 0.00 -0.04 46 1 -0.10 -0.02 -0.03 0.14 -0.04 -0.02 -0.08 0.07 0.02 47 1 -0.08 -0.02 0.01 0.11 -0.06 0.04 -0.05 0.10 -0.10 48 1 0.09 0.00 -0.04 -0.07 0.00 0.06 -0.04 -0.01 -0.07 49 1 0.06 0.09 0.07 -0.10 -0.02 -0.01 0.06 -0.08 -0.03 50 1 0.09 0.13 -0.08 -0.13 -0.03 0.03 0.10 -0.12 0.09 51 1 0.06 -0.21 0.14 -0.14 0.17 -0.20 0.06 0.14 -0.07 52 1 -0.07 -0.06 0.02 -0.02 -0.12 0.07 0.11 -0.06 0.13 53 1 0.02 0.08 0.01 0.01 0.04 -0.02 -0.01 0.02 -0.06 54 6 -0.03 0.15 -0.04 -0.02 0.02 -0.01 -0.04 -0.02 -0.04 55 1 -0.05 0.28 -0.15 -0.04 0.02 -0.05 -0.05 -0.08 -0.04 56 1 0.06 0.09 -0.11 -0.03 0.03 -0.01 -0.08 0.01 -0.01 57 1 -0.13 0.20 0.08 -0.04 0.04 0.01 -0.03 -0.02 -0.05 58 6 -0.05 0.08 0.07 0.02 0.06 0.00 0.04 0.12 -0.03 59 1 -0.10 0.14 0.04 -0.02 0.08 -0.01 -0.01 0.19 -0.07 60 1 -0.07 0.10 0.10 0.05 0.04 0.02 0.13 0.09 0.03 61 1 -0.03 0.05 0.15 0.03 0.09 0.02 0.06 0.20 -0.02 31 32 33 A A A Frequencies -- 291.2502 300.7555 309.1467 Red. masses -- 4.5672 4.6826 4.8831 Frc consts -- 0.2283 0.2496 0.2750 IR Inten -- 2.8287 0.1088 0.0903 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.03 -0.01 -0.08 0.04 0.00 0.09 2 6 0.04 -0.01 -0.01 -0.02 0.04 -0.01 0.02 0.01 0.00 3 6 0.02 -0.02 -0.04 -0.01 0.04 -0.02 0.03 0.03 -0.06 4 6 0.00 0.00 0.01 -0.01 0.04 0.00 0.05 0.02 0.00 5 7 -0.01 0.03 -0.01 -0.02 0.10 -0.07 0.10 0.05 0.22 6 6 0.00 0.04 -0.04 -0.01 0.11 0.04 0.02 0.02 -0.02 7 7 0.04 0.02 0.00 0.03 0.12 0.18 -0.03 0.01 -0.18 8 7 -0.02 0.04 -0.08 -0.04 0.08 -0.06 -0.01 0.02 -0.12 9 16 0.01 0.01 0.01 0.03 0.02 0.01 0.00 0.01 0.00 10 8 -0.01 -0.06 0.06 0.05 0.09 -0.01 -0.01 -0.05 0.07 11 8 0.04 0.04 0.00 0.00 -0.10 0.07 0.00 0.04 -0.02 12 6 -0.09 -0.03 0.02 -0.03 -0.09 -0.07 -0.07 0.01 0.02 13 1 -0.14 0.01 -0.06 -0.07 -0.04 -0.21 -0.09 0.03 -0.03 14 1 -0.17 -0.04 0.02 -0.01 -0.23 0.01 -0.15 0.02 0.00 15 1 -0.10 -0.08 0.12 -0.05 -0.14 -0.10 -0.07 -0.02 0.12 16 6 -0.07 0.02 0.01 -0.15 0.05 0.02 -0.04 0.00 0.01 17 1 -0.11 0.07 0.04 -0.19 0.10 0.04 -0.07 0.09 0.06 18 1 -0.09 0.01 0.04 -0.21 0.06 0.07 -0.04 -0.04 0.06 19 1 -0.06 -0.05 0.02 -0.15 -0.06 0.00 -0.03 -0.06 0.02 20 6 0.00 0.00 0.04 0.01 0.00 0.04 -0.03 -0.01 -0.09 21 6 0.02 0.01 0.01 0.04 -0.03 0.02 -0.04 -0.04 -0.05 22 6 0.02 0.01 -0.02 0.05 -0.03 -0.02 -0.04 -0.06 0.02 23 6 0.02 0.00 -0.03 0.03 -0.07 -0.02 -0.04 -0.04 0.04 24 6 0.03 0.00 -0.04 0.02 -0.06 -0.01 -0.08 -0.02 0.06 25 6 0.02 0.00 0.01 0.02 -0.05 0.01 -0.06 -0.01 -0.05 26 1 0.02 -0.02 0.03 0.04 -0.07 0.01 -0.05 0.01 -0.08 27 1 0.04 0.00 -0.06 0.03 -0.04 -0.01 -0.09 -0.01 0.10 28 9 -0.02 -0.01 0.02 -0.01 -0.09 0.00 0.09 -0.01 -0.02 29 1 0.02 0.02 -0.03 0.04 -0.01 -0.05 -0.04 -0.06 0.02 30 1 0.01 0.01 0.02 0.04 -0.04 0.01 -0.05 -0.06 -0.06 31 6 0.02 -0.08 -0.02 0.01 0.10 -0.01 0.04 0.17 -0.11 32 6 -0.01 0.05 -0.12 0.02 0.05 0.03 0.04 0.10 0.01 33 6 0.04 -0.01 0.08 0.03 0.02 0.03 0.03 0.04 0.02 34 1 0.12 0.00 0.16 0.04 0.01 0.01 0.10 0.00 -0.02 35 8 0.20 0.00 0.09 0.02 -0.01 0.05 -0.04 -0.01 0.06 36 1 0.23 0.05 0.17 0.03 0.01 0.03 -0.05 -0.01 0.00 37 6 -0.07 -0.07 0.13 0.05 -0.02 -0.02 0.02 -0.03 -0.01 38 6 -0.10 0.00 0.01 0.04 -0.02 -0.04 0.02 -0.02 -0.02 39 8 -0.12 0.00 -0.01 0.10 -0.01 -0.03 0.05 -0.01 -0.03 40 1 -0.14 0.03 -0.10 0.11 0.02 0.02 0.05 0.01 0.00 41 6 0.02 0.04 -0.12 -0.03 0.01 0.01 -0.01 0.01 0.01 42 6 0.02 0.02 -0.11 -0.05 -0.01 0.01 -0.02 0.00 0.01 43 8 -0.16 0.00 0.03 -0.02 0.00 -0.02 -0.01 0.00 -0.01 44 1 -0.10 -0.06 0.22 -0.03 0.01 -0.04 -0.01 0.00 -0.02 45 8 0.17 -0.01 -0.05 -0.08 0.00 -0.01 -0.05 0.00 0.00 46 1 0.06 0.05 -0.07 -0.05 0.02 0.04 -0.03 0.03 0.06 47 1 0.07 0.05 -0.12 -0.04 0.04 -0.02 -0.02 0.06 -0.03 48 1 -0.20 0.02 -0.04 0.04 -0.01 -0.03 0.01 -0.01 -0.01 49 1 -0.05 -0.10 0.05 0.04 -0.03 -0.05 0.01 -0.05 -0.08 50 1 -0.05 -0.13 0.17 0.08 -0.05 0.02 0.04 -0.09 0.04 51 1 -0.07 0.20 -0.28 0.05 0.04 0.05 0.05 -0.01 0.11 52 1 0.05 -0.23 0.15 0.03 0.12 -0.04 0.08 0.27 -0.22 53 1 0.03 0.03 0.00 -0.03 -0.01 -0.09 0.04 0.02 0.08 54 6 -0.01 0.02 0.01 -0.04 -0.19 0.03 0.07 0.01 0.08 55 1 -0.03 0.06 -0.05 -0.05 -0.25 0.03 0.09 0.08 0.09 56 1 0.04 -0.01 0.03 0.02 -0.17 0.24 0.14 -0.03 0.07 57 1 -0.07 0.01 0.06 -0.10 -0.37 -0.04 0.05 -0.03 0.08 58 6 -0.02 -0.03 0.03 -0.03 -0.02 -0.09 -0.05 -0.19 0.03 59 1 -0.05 -0.07 0.05 -0.05 -0.07 -0.06 -0.01 -0.35 0.13 60 1 -0.04 -0.04 -0.03 -0.01 -0.05 -0.15 -0.17 -0.17 -0.14 61 1 -0.01 -0.04 0.07 -0.02 0.02 -0.10 -0.07 -0.27 0.02 34 35 36 A A A Frequencies -- 320.8225 343.6906 349.2856 Red. masses -- 3.9699 4.8086 5.7486 Frc consts -- 0.2407 0.3347 0.4132 IR Inten -- 1.5758 3.1085 0.9273 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 -0.01 -0.02 0.03 -0.10 -0.01 0.04 2 6 0.09 -0.02 -0.03 -0.03 -0.04 -0.01 -0.13 0.02 0.05 3 6 0.05 -0.04 -0.03 -0.06 -0.05 -0.13 -0.10 0.04 0.07 4 6 0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.03 5 7 0.03 0.01 0.02 -0.04 -0.06 0.02 -0.05 -0.07 -0.01 6 6 0.07 0.02 0.04 -0.03 -0.06 -0.01 -0.04 -0.07 -0.01 7 7 0.13 0.01 0.12 0.00 -0.06 0.07 -0.13 -0.03 0.01 8 7 0.03 -0.01 -0.10 -0.03 0.01 -0.10 0.01 -0.10 -0.03 9 16 0.04 -0.03 -0.04 -0.02 0.01 0.01 0.12 -0.02 -0.05 10 8 0.04 -0.11 0.12 -0.05 -0.08 0.02 0.25 0.18 0.09 11 8 -0.07 0.06 -0.11 0.09 0.02 0.03 -0.02 0.06 -0.12 12 6 -0.16 0.07 0.11 0.00 -0.03 -0.02 -0.03 0.08 0.09 13 1 -0.18 0.09 0.07 -0.02 -0.01 -0.05 0.00 0.05 0.11 14 1 -0.40 0.22 -0.02 0.03 -0.08 0.01 -0.25 0.25 -0.04 15 1 -0.13 0.00 0.44 -0.01 -0.05 -0.06 0.00 0.06 0.37 16 6 -0.04 -0.05 0.01 0.16 0.09 -0.02 -0.05 -0.14 -0.01 17 1 -0.13 0.01 0.04 0.07 0.08 -0.02 0.02 -0.11 0.00 18 1 -0.04 -0.05 0.01 0.36 0.00 -0.14 -0.11 -0.15 0.06 19 1 -0.01 -0.13 0.06 0.21 0.23 0.14 -0.07 -0.20 -0.10 20 6 -0.03 -0.01 0.01 -0.02 -0.02 0.09 -0.01 0.00 0.01 21 6 -0.03 0.00 0.00 -0.01 0.00 0.05 -0.01 -0.01 0.01 22 6 -0.02 0.00 -0.02 0.03 0.03 -0.05 0.00 0.00 -0.01 23 6 -0.01 0.02 -0.02 0.02 0.04 -0.05 0.00 0.00 0.00 24 6 -0.01 0.02 -0.03 0.04 0.03 -0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 0.01 0.05 0.00 0.00 0.00 26 1 -0.04 0.02 0.01 -0.02 0.02 0.07 0.00 0.01 0.00 27 1 -0.01 0.02 -0.03 0.04 0.02 -0.06 0.00 0.00 0.00 28 9 0.02 0.03 0.03 -0.06 0.02 0.03 -0.01 0.00 0.00 29 1 -0.01 0.00 -0.02 0.05 0.02 -0.07 0.01 0.00 -0.01 30 1 -0.03 0.00 0.00 -0.02 0.01 0.07 -0.01 -0.01 0.01 31 6 0.05 -0.07 0.01 -0.04 -0.01 -0.07 -0.11 0.08 0.00 32 6 0.00 -0.01 0.03 -0.11 0.12 -0.07 -0.06 0.04 -0.04 33 6 -0.01 0.01 0.00 -0.05 0.09 0.07 -0.03 0.01 0.00 34 1 -0.02 0.01 -0.02 -0.01 0.07 0.05 -0.03 0.02 0.01 35 8 -0.10 0.01 0.00 -0.03 0.02 0.15 0.09 -0.01 0.03 36 1 -0.12 -0.02 -0.06 -0.02 0.05 0.10 0.11 0.03 0.09 37 6 0.02 0.01 -0.02 0.02 -0.02 -0.02 -0.03 0.00 0.00 38 6 0.02 0.00 -0.01 0.04 -0.05 -0.06 -0.01 0.00 0.01 39 8 0.00 0.00 -0.02 0.23 -0.04 -0.03 0.12 -0.02 0.05 40 1 0.00 -0.02 -0.01 0.25 0.08 0.08 0.13 0.07 0.09 41 6 0.00 0.00 0.03 -0.03 -0.01 0.01 -0.01 -0.02 -0.02 42 6 0.00 0.00 0.04 -0.03 -0.02 0.01 -0.01 -0.01 -0.05 43 8 0.05 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 -0.02 44 1 0.03 0.01 -0.05 -0.01 0.03 -0.06 -0.04 0.00 0.03 45 8 -0.04 0.00 0.02 -0.06 0.00 0.00 0.04 -0.01 -0.03 46 1 -0.01 0.00 0.04 -0.04 0.00 0.04 0.00 -0.03 -0.06 47 1 -0.03 0.01 0.01 -0.04 0.03 -0.02 0.03 -0.06 0.02 48 1 0.04 -0.01 0.00 0.03 -0.04 -0.03 -0.02 0.01 0.01 49 1 0.02 0.01 -0.02 -0.01 -0.04 -0.11 -0.04 0.00 -0.02 50 1 0.02 0.01 -0.02 0.13 -0.11 0.07 0.00 -0.02 0.02 51 1 -0.04 0.01 0.00 -0.21 0.21 -0.18 -0.01 0.03 -0.03 52 1 0.10 -0.09 0.05 0.05 -0.10 0.05 -0.16 0.08 -0.01 53 1 0.04 0.06 -0.10 -0.02 -0.04 0.03 -0.11 -0.09 0.05 54 6 -0.08 -0.04 -0.05 0.01 0.06 -0.02 0.05 0.00 0.01 55 1 -0.14 -0.07 -0.18 0.03 0.08 0.00 0.12 0.02 0.16 56 1 -0.06 -0.03 0.04 -0.02 0.04 -0.13 0.03 -0.01 -0.06 57 1 -0.18 -0.06 0.01 0.06 0.14 0.00 0.16 -0.01 -0.08 58 6 0.00 0.10 0.00 0.04 0.02 0.03 0.03 0.01 -0.05 59 1 -0.12 0.19 -0.04 0.07 0.06 0.00 0.15 0.00 -0.06 60 1 0.04 0.09 0.04 0.09 0.02 0.09 0.10 -0.01 0.01 61 1 0.05 0.15 0.10 0.04 0.05 -0.01 -0.01 0.05 -0.20 37 38 39 A A A Frequencies -- 355.2360 369.2436 377.4535 Red. masses -- 3.7163 5.3686 5.9293 Frc consts -- 0.2763 0.4313 0.4977 IR Inten -- 0.9423 2.4182 3.5484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.05 0.02 0.04 0.02 0.05 0.03 -0.02 2 6 -0.05 0.03 0.06 0.01 0.03 -0.02 0.05 0.03 -0.02 3 6 0.00 0.05 0.13 0.02 0.03 0.00 0.01 0.01 0.01 4 6 0.02 0.01 0.05 0.00 0.02 0.03 0.00 0.03 -0.01 5 7 -0.01 -0.03 0.00 -0.02 0.06 -0.12 0.01 0.06 0.00 6 6 -0.02 -0.04 0.02 0.01 0.04 -0.05 0.04 0.07 0.01 7 7 -0.03 -0.01 0.10 0.00 0.05 -0.05 0.04 0.06 -0.04 8 7 -0.03 0.01 -0.14 0.07 -0.03 0.17 0.04 0.03 0.08 9 16 -0.01 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.02 -0.01 10 8 -0.04 -0.10 0.06 0.00 -0.05 -0.03 -0.03 -0.08 -0.02 11 8 0.08 0.01 0.01 -0.09 -0.02 -0.06 -0.08 -0.04 -0.02 12 6 -0.04 -0.02 0.00 -0.02 0.02 0.05 -0.02 0.00 0.01 13 1 -0.06 0.01 -0.05 0.00 0.00 0.12 -0.03 0.01 0.01 14 1 -0.06 -0.04 0.01 -0.05 0.12 -0.02 -0.05 0.03 -0.01 15 1 -0.04 -0.06 0.03 0.00 0.02 0.12 -0.02 -0.01 0.05 16 6 0.20 0.10 -0.03 0.13 -0.01 -0.01 0.05 0.04 0.01 17 1 0.09 0.10 -0.03 0.20 -0.11 -0.06 0.06 0.00 -0.02 18 1 0.44 -0.01 -0.17 0.16 0.02 -0.06 0.06 0.07 -0.03 19 1 0.26 0.27 0.17 0.12 0.11 -0.02 0.05 0.08 0.02 20 6 -0.01 0.00 -0.04 -0.11 -0.03 0.22 0.01 0.02 -0.02 21 6 -0.01 -0.01 -0.03 -0.09 -0.04 0.15 0.02 0.00 -0.01 22 6 -0.04 -0.02 0.01 0.03 -0.01 -0.18 0.01 0.00 0.02 23 6 -0.04 -0.02 0.02 0.03 -0.01 -0.17 0.01 -0.02 0.02 24 6 -0.05 -0.01 0.03 -0.01 0.00 -0.13 0.01 -0.01 0.01 25 6 -0.02 -0.01 -0.04 -0.09 -0.03 0.11 0.01 0.00 -0.01 26 1 0.00 -0.01 -0.06 -0.09 -0.04 0.14 0.01 -0.01 -0.01 27 1 -0.06 -0.02 0.04 0.00 0.00 -0.15 0.01 0.00 0.01 28 9 0.06 0.00 -0.01 0.02 -0.03 0.13 0.00 -0.02 -0.01 29 1 -0.04 -0.02 0.01 0.04 0.02 -0.26 0.00 0.00 0.04 30 1 -0.01 -0.01 -0.04 -0.12 -0.05 0.22 0.02 -0.01 -0.03 31 6 -0.02 0.12 0.01 0.03 0.15 -0.09 -0.02 -0.05 0.04 32 6 0.06 -0.02 0.03 0.05 0.03 0.01 -0.04 -0.04 0.05 33 6 0.03 -0.03 -0.04 0.04 0.00 -0.02 -0.06 0.01 -0.03 34 1 0.04 -0.03 -0.04 0.09 -0.02 -0.03 -0.11 0.01 -0.06 35 8 0.06 -0.03 -0.05 0.01 -0.02 0.00 -0.12 0.01 -0.05 36 1 0.06 -0.02 -0.01 0.01 -0.01 -0.03 -0.14 -0.08 -0.01 37 6 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.04 0.04 -0.03 38 6 -0.02 0.02 0.04 -0.01 0.00 0.01 -0.01 0.09 0.10 39 8 -0.06 0.01 0.04 -0.06 0.01 -0.02 0.24 -0.02 0.27 40 1 -0.07 -0.01 0.00 -0.06 -0.02 -0.04 0.25 0.13 0.32 41 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.02 42 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.16 43 8 -0.04 0.00 0.00 0.00 0.00 0.01 -0.21 0.00 -0.05 44 1 -0.02 -0.01 0.05 0.00 -0.01 0.01 -0.14 0.01 0.15 45 8 0.04 0.00 -0.02 0.00 0.00 0.00 0.13 -0.01 -0.11 46 1 0.02 -0.01 -0.04 0.01 0.02 0.04 0.02 -0.14 -0.28 47 1 0.04 -0.03 0.02 0.00 0.04 -0.02 0.16 -0.26 0.18 48 1 -0.03 0.02 0.03 -0.01 0.00 0.01 -0.02 0.09 0.09 49 1 -0.01 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.04 -0.03 50 1 -0.07 0.02 -0.02 -0.01 -0.03 0.01 -0.12 0.04 -0.04 51 1 0.16 -0.12 0.15 0.10 -0.12 0.16 -0.04 -0.04 0.05 52 1 -0.10 0.23 -0.12 0.00 0.29 -0.25 -0.02 -0.04 0.04 53 1 -0.09 -0.04 -0.04 0.02 0.06 0.02 0.06 0.07 -0.02 54 6 -0.01 -0.08 -0.02 0.03 0.00 0.05 0.00 -0.01 0.03 55 1 0.02 -0.11 0.07 0.04 0.01 0.07 -0.03 -0.04 -0.01 56 1 -0.01 -0.06 0.05 0.06 0.00 0.09 0.02 0.00 0.12 57 1 0.03 -0.16 -0.10 0.01 -0.06 0.02 -0.05 -0.06 0.04 58 6 0.01 0.07 -0.09 -0.03 -0.05 -0.02 -0.03 -0.03 0.00 59 1 0.06 0.11 -0.12 -0.01 -0.14 0.04 -0.06 -0.09 0.04 60 1 0.09 0.05 -0.01 -0.08 -0.05 -0.11 -0.10 -0.02 -0.09 61 1 -0.01 0.13 -0.17 -0.03 -0.08 -0.02 -0.02 -0.08 0.05 40 41 42 A A A Frequencies -- 386.4072 415.0511 429.6944 Red. masses -- 3.7972 4.3731 3.2717 Frc consts -- 0.3340 0.4439 0.3559 IR Inten -- 0.5153 4.6690 0.0143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.02 -0.04 0.10 0.01 0.02 -0.03 -0.01 2 6 0.02 -0.08 0.01 0.00 0.05 -0.01 0.00 0.00 0.01 3 6 0.07 -0.05 0.02 0.00 0.04 -0.05 -0.01 0.00 0.03 4 6 0.05 -0.04 0.03 0.06 0.03 0.01 0.00 0.00 0.01 5 7 0.02 -0.06 -0.04 0.05 -0.02 -0.03 -0.01 0.01 -0.02 6 6 0.00 -0.07 -0.03 0.02 -0.03 -0.03 0.00 0.01 0.00 7 7 0.03 -0.09 0.03 0.01 0.00 0.03 0.00 0.01 -0.01 8 7 -0.03 -0.03 -0.07 0.00 -0.04 -0.04 0.01 0.02 0.03 9 16 -0.02 0.04 0.04 -0.03 0.01 0.03 0.01 0.00 -0.01 10 8 -0.03 0.08 -0.02 -0.03 0.03 -0.01 0.00 -0.02 0.00 11 8 0.09 0.06 0.06 0.05 0.05 0.03 -0.02 -0.02 0.00 12 6 0.04 -0.01 -0.03 0.02 -0.01 0.00 -0.01 0.00 0.00 13 1 0.06 -0.02 -0.03 0.04 -0.02 0.02 -0.02 0.01 -0.01 14 1 0.14 -0.09 0.03 0.08 -0.04 0.02 -0.01 0.01 -0.01 15 1 0.03 0.02 -0.17 0.01 0.02 -0.09 -0.01 -0.01 0.02 16 6 -0.14 -0.08 0.01 -0.02 -0.07 -0.01 0.00 0.02 0.00 17 1 -0.14 -0.02 0.04 -0.03 -0.05 0.00 0.00 0.01 0.00 18 1 -0.24 -0.06 0.09 -0.05 -0.06 0.01 0.00 0.03 0.00 19 1 -0.15 -0.21 -0.06 -0.02 -0.10 -0.02 0.00 0.02 0.00 20 6 -0.02 -0.04 0.06 0.08 0.03 0.04 0.03 0.01 -0.01 21 6 -0.05 0.00 0.04 0.03 0.09 0.01 -0.05 0.00 0.18 22 6 -0.04 0.01 -0.07 -0.16 0.01 -0.04 0.04 0.04 -0.18 23 6 -0.03 0.03 -0.04 -0.15 -0.04 -0.07 -0.04 -0.01 0.02 24 6 -0.03 0.01 -0.01 -0.12 -0.08 -0.10 -0.10 -0.05 0.19 25 6 -0.01 0.00 0.02 0.05 -0.07 0.04 0.12 0.02 -0.22 26 1 -0.01 0.01 0.00 0.12 -0.17 0.09 0.25 0.02 -0.46 27 1 -0.05 -0.04 -0.02 -0.15 -0.24 -0.16 -0.18 -0.11 0.35 28 9 0.03 0.06 0.04 0.21 0.05 0.10 0.04 0.01 0.00 29 1 -0.02 0.01 -0.11 -0.29 0.14 -0.04 0.09 0.10 -0.38 30 1 -0.06 0.03 0.08 0.07 0.21 0.02 -0.11 0.00 0.38 31 6 0.08 0.11 -0.08 -0.02 -0.12 0.03 -0.03 -0.03 0.02 32 6 0.08 0.04 0.03 -0.05 -0.05 -0.01 -0.03 0.00 -0.02 33 6 0.05 0.02 -0.03 -0.04 -0.02 0.03 -0.02 0.01 0.00 34 1 0.10 -0.02 -0.08 -0.09 0.01 0.06 -0.03 0.02 0.01 35 8 -0.07 -0.02 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.01 36 1 -0.09 -0.06 -0.05 -0.02 0.02 0.00 0.03 0.03 0.02 37 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 38 6 0.00 0.03 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.01 39 8 0.02 0.01 0.09 0.03 -0.01 0.00 0.02 -0.01 -0.01 40 1 0.01 0.02 0.07 0.04 0.00 0.02 0.02 0.02 0.00 41 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 42 6 -0.01 -0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 43 8 -0.08 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 44 1 -0.05 0.00 0.08 0.00 0.00 -0.02 0.01 0.00 -0.02 45 8 0.04 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.01 46 1 0.02 -0.02 -0.05 -0.01 -0.01 -0.03 0.00 0.00 0.01 47 1 0.07 -0.05 0.04 -0.02 -0.02 0.01 -0.01 0.01 -0.01 48 1 -0.01 0.03 0.05 0.01 0.00 -0.02 -0.02 -0.01 -0.01 49 1 0.00 -0.03 -0.08 0.01 0.03 0.08 -0.04 0.01 0.00 50 1 -0.06 -0.05 0.01 0.03 0.06 -0.02 0.00 0.00 0.00 51 1 0.11 -0.13 0.20 -0.12 0.07 -0.14 -0.04 0.02 -0.04 52 1 0.10 0.28 -0.25 -0.03 -0.25 0.16 -0.05 -0.05 0.03 53 1 0.02 -0.08 -0.02 -0.04 0.11 0.01 0.02 -0.03 -0.01 54 6 -0.04 0.01 -0.09 0.05 0.01 0.09 -0.01 -0.01 -0.02 55 1 -0.08 0.01 -0.16 0.10 0.03 0.18 -0.03 -0.02 -0.06 56 1 -0.09 0.01 -0.18 0.12 0.00 0.17 -0.04 0.00 -0.03 57 1 -0.04 0.14 -0.01 0.05 -0.14 -0.01 -0.02 0.03 0.01 58 6 0.04 0.05 0.07 -0.03 0.00 -0.09 0.01 -0.01 0.03 59 1 -0.03 0.20 -0.02 0.04 -0.14 -0.01 -0.02 0.03 0.01 60 1 0.09 0.06 0.20 -0.04 -0.03 -0.21 0.00 0.00 0.05 61 1 0.07 0.07 0.14 -0.06 0.02 -0.19 0.02 -0.02 0.06 43 44 45 A A A Frequencies -- 434.2880 459.1600 468.6631 Red. masses -- 3.9116 4.1454 1.8048 Frc consts -- 0.4347 0.5149 0.2336 IR Inten -- 1.0222 7.8602 5.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 -0.03 0.02 0.11 -0.05 0.01 0.02 -0.01 2 6 0.01 -0.03 0.03 0.11 0.04 0.05 0.02 0.01 0.01 3 6 0.00 -0.01 0.14 0.07 0.00 0.20 0.01 0.00 0.03 4 6 0.00 0.00 0.07 0.04 -0.01 0.09 0.00 0.00 0.01 5 7 -0.04 0.03 -0.07 0.02 -0.01 -0.04 0.00 0.00 0.00 6 6 -0.01 0.05 -0.03 0.06 0.00 -0.05 0.01 0.00 -0.01 7 7 0.00 0.03 -0.05 0.08 0.00 -0.04 0.02 0.00 -0.01 8 7 0.02 0.05 0.09 0.05 -0.05 -0.05 0.01 -0.01 -0.01 9 16 0.03 -0.01 -0.01 -0.03 0.00 0.04 0.00 0.00 0.01 10 8 0.02 -0.04 -0.01 -0.05 0.02 -0.06 -0.01 0.00 -0.02 11 8 -0.06 -0.04 -0.01 0.01 0.08 0.02 0.00 0.02 0.00 12 6 -0.02 0.00 0.01 0.02 -0.04 0.03 0.01 -0.01 0.01 13 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 0.01 -0.01 0.01 14 1 -0.06 0.02 -0.01 0.10 -0.07 0.06 0.02 -0.02 0.02 15 1 -0.02 -0.03 0.07 0.03 0.02 -0.08 0.01 0.00 -0.01 16 6 0.00 0.06 0.01 0.00 -0.10 -0.01 0.00 -0.02 0.00 17 1 0.02 0.02 -0.01 -0.02 -0.07 0.01 0.00 -0.01 0.00 18 1 0.00 0.09 0.00 -0.07 -0.08 0.03 -0.01 -0.01 0.00 19 1 0.00 0.08 0.00 -0.01 -0.16 -0.04 0.00 -0.03 -0.01 20 6 0.06 0.02 0.01 -0.06 -0.03 -0.03 -0.01 0.00 0.00 21 6 0.09 0.07 -0.11 -0.05 -0.05 -0.02 0.00 0.00 -0.01 22 6 -0.10 0.00 0.07 0.05 -0.02 0.01 0.00 0.00 0.00 23 6 -0.10 -0.04 0.04 0.05 0.02 0.03 0.00 0.00 0.01 24 6 -0.04 -0.04 -0.06 0.03 0.04 0.03 0.00 0.00 0.00 25 6 0.04 -0.03 0.03 -0.05 0.02 -0.03 0.00 0.00 -0.01 26 1 0.09 -0.09 0.05 -0.10 0.08 -0.06 -0.01 0.01 -0.01 27 1 -0.02 -0.11 -0.18 0.05 0.11 0.05 0.01 0.01 0.00 28 9 0.10 0.01 0.01 -0.06 0.00 -0.03 0.00 0.00 0.00 29 1 -0.18 0.07 0.09 0.11 -0.09 0.02 0.01 -0.01 0.00 30 1 0.15 0.15 -0.22 -0.07 -0.10 -0.03 0.00 -0.01 -0.01 31 6 -0.06 0.06 -0.07 -0.04 -0.03 -0.06 -0.01 0.00 -0.01 32 6 -0.06 0.03 -0.06 -0.07 -0.02 -0.05 -0.03 0.00 0.01 33 6 -0.04 0.06 -0.01 -0.07 0.07 -0.01 -0.02 0.05 -0.01 34 1 -0.02 0.05 -0.03 -0.07 0.06 -0.03 -0.06 0.05 -0.04 35 8 0.04 -0.01 0.07 0.01 -0.01 0.07 0.04 -0.02 0.06 36 1 0.07 0.10 0.04 0.05 0.17 -0.03 0.05 -0.04 0.15 37 6 -0.07 0.00 -0.01 -0.12 0.02 0.00 0.00 -0.03 -0.08 38 6 -0.05 -0.05 -0.02 -0.08 -0.11 0.00 0.00 0.12 -0.06 39 8 0.04 -0.01 -0.04 0.08 -0.01 -0.06 -0.04 -0.03 0.07 40 1 0.05 0.06 0.00 0.10 0.14 0.03 -0.04 -0.12 0.04 41 6 -0.01 0.00 0.00 -0.02 -0.01 0.02 -0.03 0.01 -0.06 42 6 0.01 0.00 0.02 0.01 -0.02 0.00 0.00 0.07 0.04 43 8 0.05 0.00 -0.01 0.04 0.00 -0.02 0.07 -0.02 0.00 44 1 0.03 0.00 -0.06 0.02 0.04 -0.07 0.03 -0.17 -0.08 45 8 0.02 0.00 0.02 0.05 0.00 0.02 -0.02 -0.02 0.03 46 1 0.00 0.02 0.08 0.00 0.06 0.22 0.02 -0.15 -0.49 47 1 -0.02 0.05 -0.04 0.01 0.15 -0.09 -0.18 -0.33 0.17 48 1 -0.07 -0.04 0.00 -0.12 -0.08 0.05 0.00 0.09 -0.13 49 1 -0.15 0.01 -0.06 -0.28 0.09 0.06 0.14 -0.19 -0.42 50 1 -0.01 -0.03 0.03 0.00 0.10 -0.03 -0.12 -0.33 0.14 51 1 -0.07 -0.09 0.06 -0.13 -0.17 0.08 -0.04 -0.02 0.03 52 1 -0.13 0.16 -0.20 -0.15 0.07 -0.19 -0.02 0.02 -0.03 53 1 0.07 -0.14 -0.03 0.03 0.17 -0.06 0.01 0.03 -0.01 54 6 -0.06 -0.03 -0.10 0.01 -0.01 0.05 0.00 0.00 0.01 55 1 -0.14 -0.09 -0.24 0.01 -0.05 0.07 0.00 -0.01 0.01 56 1 -0.15 0.00 -0.17 0.07 0.01 0.23 0.01 0.00 0.04 57 1 -0.09 0.13 0.03 -0.03 -0.17 -0.01 -0.01 -0.02 0.00 58 6 0.04 -0.02 0.12 -0.04 0.05 -0.10 -0.01 0.01 -0.01 59 1 -0.07 0.13 0.03 -0.03 -0.03 -0.05 -0.01 -0.01 -0.01 60 1 0.02 0.02 0.23 -0.06 0.04 -0.18 -0.01 0.01 -0.03 61 1 0.08 -0.07 0.27 -0.05 0.05 -0.11 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 482.2996 494.4498 507.0249 Red. masses -- 5.6558 5.0826 4.6773 Frc consts -- 0.7751 0.7321 0.7084 IR Inten -- 54.9698 33.9614 11.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.02 0.10 -0.06 -0.03 -0.01 0.00 0.01 2 6 -0.04 0.03 0.00 -0.02 0.05 0.00 -0.02 -0.01 -0.06 3 6 -0.05 0.05 -0.06 -0.02 0.07 -0.02 -0.05 -0.01 -0.14 4 6 -0.01 0.06 -0.01 0.03 0.06 -0.05 0.00 -0.03 -0.11 5 7 0.02 0.09 0.04 0.08 0.08 0.01 0.03 -0.04 0.05 6 6 -0.02 0.07 -0.02 0.03 0.04 0.00 0.03 -0.03 0.04 7 7 -0.03 0.11 0.04 -0.02 0.10 0.01 0.01 -0.03 0.03 8 7 -0.02 -0.06 -0.15 0.02 -0.11 0.01 0.01 0.04 -0.05 9 16 -0.03 -0.10 0.09 -0.11 -0.02 -0.05 0.05 0.04 0.03 10 8 0.00 0.10 -0.19 -0.03 0.07 0.19 -0.01 -0.06 -0.08 11 8 -0.05 0.21 -0.06 0.20 -0.06 0.02 -0.09 0.02 0.01 12 6 0.08 -0.19 0.22 -0.04 0.11 -0.12 0.01 -0.02 0.02 13 1 0.14 -0.24 0.33 0.04 0.03 0.03 -0.05 0.02 -0.08 14 1 0.15 -0.13 0.21 0.03 0.16 -0.14 -0.02 -0.09 0.05 15 1 0.10 -0.08 0.11 -0.02 0.20 -0.21 -0.01 -0.08 0.05 16 6 0.09 -0.05 -0.03 0.06 -0.15 -0.02 -0.03 0.04 0.00 17 1 0.09 0.01 0.00 0.10 -0.16 -0.03 -0.08 0.06 0.02 18 1 0.18 -0.14 -0.04 0.06 -0.14 -0.03 -0.04 0.04 0.01 19 1 0.10 0.04 0.01 0.06 -0.08 -0.03 -0.02 -0.03 0.02 20 6 -0.01 0.04 0.00 -0.01 0.03 -0.04 0.05 -0.02 -0.05 21 6 0.01 0.02 0.01 -0.02 0.00 0.04 0.00 -0.01 0.05 22 6 0.02 0.01 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 23 6 0.01 -0.04 0.01 0.05 -0.01 -0.07 0.02 0.03 -0.11 24 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 25 6 -0.02 0.01 -0.02 -0.05 0.00 0.03 0.01 -0.01 0.07 26 1 0.01 -0.01 -0.03 -0.09 -0.01 0.12 -0.04 -0.03 0.19 27 1 0.00 0.04 0.00 -0.03 0.04 0.08 -0.06 -0.08 0.10 28 9 0.01 -0.05 -0.01 -0.01 -0.04 0.02 -0.01 0.03 0.03 29 1 0.01 0.03 -0.02 -0.01 -0.01 0.08 -0.07 -0.02 0.11 30 1 0.01 -0.01 -0.02 -0.06 -0.05 0.12 -0.04 0.01 0.17 31 6 -0.03 0.02 0.04 -0.04 0.02 0.06 0.02 0.07 0.16 32 6 0.00 0.01 0.01 -0.03 0.00 0.04 0.01 0.03 0.20 33 6 0.00 -0.05 0.02 -0.06 -0.04 0.00 -0.07 0.03 -0.09 34 1 0.00 -0.04 0.05 -0.08 -0.02 0.03 -0.15 0.03 -0.15 35 8 0.00 0.01 -0.05 0.05 -0.01 -0.03 0.13 -0.07 -0.03 36 1 0.00 -0.04 0.00 0.07 0.03 0.03 0.18 0.01 0.14 37 6 0.03 0.00 0.03 -0.07 0.01 0.01 -0.18 0.03 -0.09 38 6 0.02 0.01 0.00 -0.07 -0.01 -0.02 -0.14 -0.06 0.00 39 8 0.00 0.00 0.00 0.05 -0.01 -0.01 0.04 0.00 -0.02 40 1 -0.01 -0.01 -0.01 0.06 0.05 0.06 0.04 0.16 0.03 41 6 0.01 0.00 0.00 -0.03 0.01 -0.03 -0.07 -0.01 0.00 42 6 0.00 0.01 0.00 0.00 0.05 0.02 0.00 0.01 0.01 43 8 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.07 0.00 -0.04 44 1 -0.01 -0.01 0.02 0.02 -0.14 -0.08 0.03 -0.02 -0.16 45 8 -0.02 0.00 0.00 0.02 -0.02 0.03 0.09 -0.01 0.04 46 1 0.01 -0.01 -0.03 0.04 -0.05 -0.15 -0.02 0.00 0.06 47 1 0.00 -0.02 0.01 -0.12 -0.10 0.04 -0.07 0.03 -0.02 48 1 0.02 0.01 -0.01 -0.12 0.00 -0.03 -0.19 -0.04 0.03 49 1 0.06 0.02 0.13 -0.12 0.08 0.17 -0.35 0.10 -0.05 50 1 0.03 0.07 -0.03 -0.01 0.15 -0.08 -0.14 0.10 -0.14 51 1 0.03 0.11 -0.09 0.02 0.07 -0.02 0.17 -0.01 0.26 52 1 -0.01 -0.07 0.13 -0.04 -0.04 0.13 0.17 0.16 0.10 53 1 0.06 -0.13 -0.02 0.08 -0.11 -0.03 0.00 0.00 0.02 54 6 -0.04 -0.04 -0.07 -0.04 -0.04 -0.06 0.01 0.01 0.01 55 1 -0.11 -0.11 -0.19 -0.12 -0.14 -0.20 0.02 0.04 0.02 56 1 -0.11 0.00 -0.08 -0.11 0.00 -0.03 0.01 0.00 -0.03 57 1 -0.07 0.07 0.03 -0.08 0.04 0.03 0.02 0.03 0.01 58 6 0.03 -0.05 0.09 0.02 -0.05 0.08 0.00 -0.01 0.01 59 1 -0.06 0.03 0.05 -0.07 0.02 0.05 0.01 -0.02 0.01 60 1 -0.04 0.00 0.13 -0.06 0.00 0.10 0.00 -0.01 -0.01 61 1 0.06 -0.12 0.23 0.06 -0.13 0.24 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 511.2381 527.3622 544.1503 Red. masses -- 2.0752 3.1984 4.1479 Frc consts -- 0.3196 0.5241 0.7236 IR Inten -- 11.4375 14.8940 40.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 2 6 0.00 -0.01 0.02 0.02 -0.02 -0.07 -0.03 0.05 -0.01 3 6 0.02 0.00 0.03 -0.01 -0.04 -0.10 -0.09 0.04 -0.02 4 6 0.02 -0.01 0.01 -0.04 -0.02 0.03 0.02 -0.04 0.02 5 7 0.01 -0.02 -0.01 -0.05 0.00 0.00 0.04 -0.01 0.00 6 6 0.01 -0.02 0.00 -0.03 0.01 0.00 0.08 -0.01 -0.04 7 7 0.00 -0.02 -0.01 0.04 -0.01 0.02 -0.02 0.07 0.02 8 7 0.01 0.02 0.00 -0.02 0.00 0.02 0.09 -0.06 -0.04 9 16 0.03 0.03 0.01 -0.04 -0.04 -0.02 0.06 0.11 0.04 10 8 0.00 -0.04 -0.04 0.01 0.05 0.04 -0.05 -0.11 -0.06 11 8 -0.05 0.00 0.01 0.06 -0.01 -0.03 -0.08 0.01 0.08 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.07 -0.09 13 1 -0.03 0.03 -0.06 0.05 -0.05 0.10 -0.09 0.14 -0.25 14 1 -0.02 -0.04 0.02 0.01 0.05 -0.02 -0.02 -0.08 0.00 15 1 -0.01 -0.04 0.03 0.02 0.05 -0.01 -0.05 -0.02 -0.08 16 6 -0.02 0.02 0.00 0.00 0.01 0.00 0.04 -0.16 -0.01 17 1 -0.03 0.02 0.01 0.03 0.01 0.00 -0.01 -0.15 -0.01 18 1 -0.03 0.03 0.01 0.02 0.00 0.00 -0.02 -0.11 -0.01 19 1 -0.01 -0.02 0.00 0.00 0.05 0.00 0.05 -0.24 -0.02 20 6 0.00 -0.01 -0.01 -0.06 -0.03 0.17 -0.05 -0.07 0.10 21 6 -0.01 -0.01 0.00 0.02 0.00 -0.07 -0.03 -0.04 -0.05 22 6 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.02 -0.03 23 6 0.01 0.01 -0.02 -0.09 -0.02 0.22 -0.04 0.01 0.13 24 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 -0.02 25 6 -0.01 0.00 0.01 0.03 0.01 -0.06 0.00 -0.01 -0.01 26 1 -0.03 0.00 0.03 0.15 0.05 -0.34 0.04 0.04 -0.19 27 1 0.00 0.00 0.02 0.14 0.04 -0.34 0.12 0.02 -0.22 28 9 -0.01 0.01 0.00 0.01 0.02 -0.04 -0.01 0.05 -0.02 29 1 0.00 -0.02 0.02 0.14 0.04 -0.34 0.13 -0.04 -0.21 30 1 -0.02 -0.01 0.02 0.14 0.05 -0.36 0.03 -0.01 -0.21 31 6 0.00 0.03 -0.03 0.05 0.03 0.04 -0.11 0.08 0.04 32 6 0.01 0.02 -0.04 0.04 0.03 0.07 -0.06 0.03 0.01 33 6 0.01 -0.09 0.06 0.01 0.00 -0.03 -0.05 -0.07 0.03 34 1 0.10 -0.09 0.14 0.02 -0.02 -0.04 -0.06 -0.05 0.07 35 8 -0.03 0.03 -0.05 0.02 -0.02 -0.02 0.04 0.01 -0.06 36 1 -0.04 0.06 -0.15 0.03 0.01 -0.02 0.01 -0.24 0.25 37 6 -0.01 -0.01 0.11 -0.06 0.01 0.00 0.05 -0.01 0.01 38 6 -0.03 -0.01 -0.03 -0.06 -0.04 0.00 0.05 0.05 -0.02 39 8 0.06 -0.01 -0.02 0.02 0.00 -0.01 -0.02 0.00 0.01 40 1 0.10 -0.02 0.12 0.04 0.05 0.04 -0.05 0.01 -0.11 41 6 0.00 0.03 -0.06 -0.02 0.01 -0.01 0.01 -0.01 0.00 42 6 -0.01 0.15 0.02 0.00 0.06 0.00 0.00 -0.08 0.00 43 8 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 44 1 0.01 -0.41 0.00 0.00 -0.18 -0.04 0.00 0.24 0.01 45 8 -0.04 -0.05 0.01 0.02 -0.02 0.01 -0.01 0.02 0.00 46 1 0.19 -0.12 -0.35 0.08 -0.04 -0.07 -0.12 0.04 0.04 47 1 -0.21 -0.24 0.11 -0.09 -0.06 0.03 0.08 0.05 -0.03 48 1 -0.14 0.01 -0.06 -0.11 -0.02 0.01 0.08 0.03 -0.04 49 1 -0.03 0.11 0.46 -0.15 0.07 0.10 0.16 -0.03 0.06 50 1 0.10 0.28 -0.09 -0.02 0.11 -0.08 0.02 -0.01 0.00 51 1 0.03 0.05 -0.07 0.10 0.00 0.11 0.00 0.15 -0.09 52 1 -0.02 0.00 0.00 0.16 0.09 0.00 -0.09 -0.01 0.13 53 1 -0.02 -0.01 0.00 0.03 0.09 0.01 0.04 -0.04 -0.01 54 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.01 -0.01 -0.02 55 1 0.01 0.01 0.01 0.03 0.05 0.05 -0.04 -0.06 -0.07 56 1 0.00 -0.01 -0.02 0.04 0.03 0.05 -0.04 0.01 0.01 57 1 0.01 0.00 -0.01 0.02 0.01 0.02 -0.03 0.01 0.02 58 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.03 59 1 0.01 0.02 -0.01 -0.01 -0.05 0.01 -0.03 -0.02 0.03 60 1 0.03 0.00 0.02 -0.04 0.01 -0.08 -0.04 0.00 0.02 61 1 0.00 0.02 -0.02 -0.01 0.00 -0.02 0.02 -0.07 0.09 52 53 54 A A A Frequencies -- 564.4578 574.8485 577.8117 Red. masses -- 1.1400 2.7105 4.1808 Frc consts -- 0.2140 0.5277 0.8224 IR Inten -- 36.9189 33.5714 20.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.14 0.08 -0.06 2 6 -0.02 0.00 0.00 -0.02 0.01 -0.01 0.04 0.04 -0.03 3 6 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.10 -0.02 0.02 4 6 0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.05 -0.11 -0.01 5 7 0.02 0.02 0.00 0.00 0.01 0.01 -0.05 -0.05 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 7 -0.02 0.02 0.01 -0.02 0.01 0.01 0.04 0.03 -0.01 8 7 0.01 -0.01 -0.01 0.01 -0.03 -0.02 0.01 0.03 0.00 9 16 0.01 0.01 0.01 0.03 0.03 0.01 -0.04 -0.04 -0.01 10 8 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.04 0.03 11 8 -0.01 0.00 0.01 -0.02 0.01 0.03 0.04 0.00 -0.03 12 6 0.00 0.01 -0.01 -0.01 0.03 -0.03 0.01 -0.03 0.03 13 1 -0.01 0.02 -0.03 -0.03 0.05 -0.09 0.05 -0.07 0.10 14 1 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.02 0.00 15 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.03 -0.01 16 6 0.01 -0.02 0.00 0.03 -0.07 -0.01 -0.02 0.04 0.00 17 1 0.01 -0.02 0.00 0.02 -0.06 -0.01 -0.03 0.04 0.01 18 1 0.01 -0.02 0.00 0.03 -0.07 -0.01 -0.03 0.05 0.01 19 1 0.01 -0.02 0.00 0.03 -0.07 -0.01 -0.02 0.02 0.00 20 6 -0.01 0.00 0.01 -0.02 0.05 0.01 0.08 -0.12 -0.04 21 6 0.00 0.00 0.00 0.01 0.04 0.01 0.01 -0.09 -0.02 22 6 0.00 0.00 0.00 0.02 0.03 0.01 -0.06 -0.08 -0.01 23 6 0.00 0.00 0.02 0.00 -0.04 0.01 -0.01 0.09 -0.06 24 6 0.00 0.00 0.00 -0.03 0.02 -0.01 0.05 -0.05 0.04 25 6 -0.01 0.00 0.00 -0.03 0.03 -0.01 0.11 -0.05 0.04 26 1 0.01 0.00 -0.03 -0.01 0.01 -0.02 0.05 -0.03 0.09 27 1 0.02 0.01 -0.04 0.00 0.07 -0.02 -0.03 -0.22 0.09 28 9 0.00 0.00 0.00 0.02 -0.06 0.00 -0.04 0.14 0.02 29 1 0.02 0.00 -0.03 -0.01 0.07 -0.02 -0.04 -0.17 0.11 30 1 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.02 0.08 31 6 0.01 -0.01 0.02 0.00 -0.05 0.02 -0.11 0.10 0.04 32 6 0.01 -0.01 0.00 0.00 -0.04 0.02 -0.06 0.06 0.00 33 6 0.01 0.00 -0.01 0.01 0.09 -0.06 -0.03 -0.02 -0.02 34 1 -0.01 0.00 -0.03 -0.06 0.09 -0.14 -0.04 -0.02 -0.04 35 8 -0.01 -0.03 0.03 0.00 -0.01 0.04 0.04 -0.04 -0.02 36 1 0.12 0.67 -0.60 0.01 0.02 0.03 0.12 0.31 -0.23 37 6 0.00 0.00 0.00 0.00 0.02 -0.07 0.05 0.00 -0.01 38 6 -0.01 0.01 0.00 0.04 -0.10 0.08 0.07 -0.02 0.04 39 8 -0.02 0.00 0.01 -0.02 0.01 -0.04 -0.03 0.01 -0.01 40 1 0.07 -0.25 0.26 -0.06 0.12 -0.17 -0.02 -0.11 0.00 41 6 -0.01 0.00 0.00 0.11 0.00 0.07 0.10 0.00 0.04 42 6 0.00 -0.01 0.00 0.04 0.15 -0.04 0.04 0.05 -0.02 43 8 0.00 0.00 -0.01 -0.06 0.01 0.06 -0.05 0.01 0.06 44 1 0.00 0.04 -0.03 0.01 -0.59 0.31 0.01 -0.21 0.25 45 8 0.01 0.01 0.00 -0.07 -0.04 -0.07 -0.08 -0.01 -0.06 46 1 -0.03 0.01 0.01 0.39 -0.06 0.11 0.20 -0.02 0.06 47 1 0.01 0.01 -0.01 0.03 -0.04 0.08 0.08 -0.01 0.04 48 1 0.01 0.01 0.01 0.09 -0.10 0.14 0.13 -0.03 0.06 49 1 0.01 -0.02 -0.07 -0.14 0.01 -0.22 0.08 -0.02 -0.04 50 1 -0.01 -0.03 0.02 -0.01 -0.08 0.01 0.03 -0.04 0.01 51 1 0.02 0.00 -0.01 -0.03 -0.08 0.05 0.03 0.05 0.03 52 1 0.00 -0.03 0.04 -0.01 -0.02 -0.01 -0.10 0.12 0.02 53 1 -0.02 -0.03 0.01 -0.01 -0.03 0.01 0.14 0.10 -0.06 54 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 0.02 55 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.07 -0.11 -0.08 56 1 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.02 0.08 0.20 57 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.07 -0.03 0.06 58 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 59 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.05 0.03 60 1 0.02 -0.01 0.02 0.01 -0.01 0.02 -0.16 0.06 -0.14 61 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.11 0.12 55 56 57 A A A Frequencies -- 581.8575 627.1312 642.3345 Red. masses -- 5.5238 1.0956 6.3999 Frc consts -- 1.1018 0.2539 1.5558 IR Inten -- 27.0746 224.4143 9.0218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.09 0.08 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.10 -0.03 0.07 0.00 0.00 0.00 -0.01 0.01 -0.04 3 6 0.06 -0.03 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 4 6 0.13 -0.05 -0.04 0.00 0.00 0.00 0.11 0.04 0.05 5 7 0.17 0.17 -0.04 0.00 0.00 0.00 0.07 -0.04 -0.05 6 6 0.01 0.10 -0.03 0.00 0.00 0.00 0.01 -0.07 -0.01 7 7 -0.10 0.17 0.00 0.00 -0.01 0.00 0.02 -0.08 0.01 8 7 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.04 0.02 9 16 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 10 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 -0.03 0.03 13 1 0.00 -0.03 0.06 0.00 0.00 0.00 0.01 -0.04 0.06 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.05 16 6 0.01 0.03 0.00 0.00 0.01 0.00 -0.05 0.10 0.01 17 1 0.02 0.02 -0.01 0.00 0.01 0.00 -0.06 0.09 0.01 18 1 0.03 0.02 -0.01 0.00 0.01 0.00 -0.07 0.11 0.02 19 1 0.01 0.06 0.00 0.00 0.00 0.00 -0.05 0.06 0.01 20 6 0.02 -0.17 0.00 0.00 0.00 0.00 -0.10 -0.01 -0.04 21 6 -0.07 -0.10 -0.04 0.00 0.00 0.00 -0.25 0.20 -0.05 22 6 -0.03 -0.07 -0.03 0.00 0.00 0.00 0.08 0.27 0.06 23 6 -0.02 0.10 0.04 0.00 0.00 0.00 0.08 0.01 0.05 24 6 0.12 -0.07 0.02 0.00 0.00 0.00 0.18 -0.17 0.03 25 6 0.06 -0.11 0.02 0.00 0.00 0.00 -0.15 -0.26 -0.07 26 1 0.02 -0.03 -0.05 0.00 0.00 0.00 -0.21 -0.18 -0.09 27 1 0.11 -0.19 -0.06 0.01 0.01 -0.01 0.23 -0.03 0.03 28 9 -0.04 0.18 0.01 0.00 0.00 0.00 0.07 -0.01 0.03 29 1 0.12 -0.20 -0.05 0.00 0.01 -0.01 0.17 0.20 0.03 30 1 -0.05 -0.03 -0.06 0.00 0.00 0.00 -0.27 0.11 -0.09 31 6 0.06 -0.10 -0.02 0.00 0.00 0.00 -0.03 0.04 0.01 32 6 0.02 -0.07 0.00 0.00 0.01 0.00 -0.07 0.03 0.05 33 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.10 -0.04 0.00 34 1 -0.03 0.06 -0.04 -0.01 -0.01 0.00 -0.16 -0.01 0.01 35 8 -0.02 0.02 0.04 -0.01 -0.01 0.00 0.04 -0.02 -0.03 36 1 -0.06 -0.17 0.16 0.06 0.28 -0.22 0.08 0.09 0.04 37 6 -0.03 0.01 -0.03 0.01 0.01 0.01 -0.03 0.00 -0.02 38 6 -0.02 -0.03 0.02 0.00 0.02 0.00 0.01 0.01 -0.01 39 8 0.01 0.00 -0.01 0.01 -0.05 0.04 0.00 0.00 0.00 40 1 -0.03 0.15 -0.12 -0.20 0.68 -0.59 0.03 -0.12 0.09 41 6 0.00 0.00 0.02 0.00 0.01 0.00 0.07 0.00 -0.01 42 6 0.00 0.04 -0.01 0.00 -0.02 0.00 0.06 -0.02 0.00 43 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.07 44 1 0.00 -0.15 0.01 0.00 0.04 -0.02 0.05 0.14 0.22 45 8 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.07 0.00 -0.05 46 1 0.07 -0.02 0.03 -0.03 0.00 -0.08 0.06 0.00 0.00 47 1 -0.02 -0.01 0.02 0.00 -0.04 0.04 0.09 -0.01 0.00 48 1 -0.02 -0.03 0.03 -0.01 0.00 -0.06 0.02 0.01 -0.01 49 1 -0.10 0.01 -0.10 0.04 0.00 0.01 0.00 0.00 -0.01 50 1 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 51 1 -0.06 -0.06 -0.03 0.01 0.01 -0.01 -0.05 0.10 -0.03 52 1 0.03 -0.13 0.01 0.00 -0.01 0.01 0.01 -0.03 0.09 53 1 -0.19 -0.12 0.08 0.00 0.00 0.00 0.01 -0.01 0.00 54 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.09 0.14 0.13 0.00 0.00 0.00 -0.01 0.00 -0.02 56 1 0.03 -0.10 -0.23 0.00 0.00 0.00 -0.01 0.00 -0.01 57 1 0.09 0.03 -0.07 0.00 0.00 0.00 0.00 0.02 0.01 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 59 1 0.11 0.07 -0.05 0.00 0.00 0.00 0.00 -0.02 0.03 60 1 0.19 -0.06 0.16 0.00 0.00 0.00 -0.01 -0.01 0.00 61 1 -0.05 0.14 -0.19 0.00 0.00 0.00 0.02 -0.03 0.04 58 59 60 A A A Frequencies -- 649.4077 660.2320 674.0177 Red. masses -- 4.0217 3.7440 2.5647 Frc consts -- 0.9993 0.9616 0.6865 IR Inten -- 12.3645 3.7601 58.0505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.04 -0.09 -0.03 0.05 0.09 0.04 -0.04 2 6 0.05 -0.04 0.08 0.02 -0.10 -0.08 -0.05 0.05 -0.03 3 6 0.06 -0.01 0.02 -0.03 -0.13 -0.04 0.01 0.05 0.00 4 6 0.06 0.01 -0.09 -0.08 -0.04 0.16 -0.01 0.02 -0.03 5 7 0.10 0.03 0.00 -0.11 0.08 0.00 -0.02 -0.02 0.00 6 6 0.05 0.00 0.00 -0.01 0.11 -0.06 -0.05 -0.03 0.05 7 7 0.05 -0.04 -0.04 0.06 0.08 0.02 -0.07 0.00 0.02 8 7 0.05 0.05 0.00 0.04 -0.03 0.00 -0.07 -0.04 -0.01 9 16 -0.03 -0.02 -0.01 0.00 0.00 0.02 0.02 0.01 0.01 10 8 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 11 8 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.01 0.01 12 6 0.00 -0.03 0.03 -0.01 0.03 -0.03 0.00 0.02 -0.02 13 1 0.02 -0.05 0.07 0.00 0.02 -0.04 -0.02 0.04 -0.05 14 1 0.01 0.00 0.02 0.01 0.01 -0.02 -0.02 0.00 -0.01 15 1 0.01 0.00 0.01 -0.01 0.04 -0.06 -0.01 -0.02 0.01 16 6 -0.03 0.06 0.01 0.06 -0.12 -0.01 0.01 0.00 0.00 17 1 -0.08 0.07 0.01 0.06 -0.11 -0.01 0.05 -0.01 -0.01 18 1 -0.09 0.10 0.03 0.05 -0.10 -0.01 0.08 -0.06 -0.02 19 1 -0.03 -0.03 0.00 0.05 -0.09 -0.02 0.00 0.08 0.01 20 6 0.02 0.03 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.01 21 6 0.06 -0.05 0.06 0.03 0.06 -0.09 0.00 -0.03 0.01 22 6 0.00 -0.06 -0.05 -0.02 0.03 0.09 0.00 -0.03 -0.02 23 6 -0.04 -0.03 0.05 0.06 0.01 -0.13 -0.01 0.01 0.02 24 6 -0.08 0.10 -0.06 -0.01 -0.03 0.08 0.02 -0.02 -0.01 25 6 -0.01 0.12 0.06 0.04 -0.01 -0.10 0.01 -0.02 0.02 26 1 0.04 0.10 0.01 0.00 -0.03 0.02 0.02 -0.02 0.00 27 1 -0.02 0.14 -0.17 -0.12 -0.07 0.34 0.03 -0.04 -0.05 28 9 -0.01 -0.05 -0.02 0.01 -0.01 0.01 -0.01 0.03 0.00 29 1 0.00 0.01 -0.17 -0.13 0.01 0.32 0.03 -0.04 -0.04 30 1 0.09 -0.02 0.01 -0.01 0.05 0.00 0.00 -0.03 0.00 31 6 -0.03 0.03 0.01 0.04 0.01 0.00 0.05 -0.06 0.01 32 6 -0.09 0.05 0.04 0.00 0.07 0.03 0.09 -0.07 -0.03 33 6 -0.13 -0.05 0.00 0.01 -0.01 -0.01 0.07 0.06 -0.03 34 1 -0.16 -0.03 0.02 0.07 -0.04 -0.02 0.10 0.05 -0.03 35 8 0.05 -0.03 -0.05 0.01 -0.02 -0.03 -0.04 0.02 0.05 36 1 0.11 0.11 0.05 0.02 0.02 -0.04 -0.08 -0.08 -0.01 37 6 -0.06 0.00 0.00 -0.03 -0.01 0.03 -0.07 0.00 0.03 38 6 0.00 0.03 -0.03 -0.02 0.02 -0.02 -0.07 0.00 -0.02 39 8 0.02 0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 0.00 40 1 0.05 -0.09 0.11 0.02 0.03 0.03 0.05 0.07 0.09 41 6 0.11 0.01 -0.05 0.04 0.02 -0.05 0.05 0.04 -0.08 42 6 0.10 -0.05 0.00 0.04 -0.02 0.01 0.06 0.00 0.01 43 8 0.01 -0.02 0.13 0.02 -0.02 0.06 0.03 -0.05 0.09 44 1 0.11 0.43 0.37 0.05 0.38 0.14 0.08 0.69 0.18 45 8 -0.13 0.00 -0.09 -0.06 -0.01 -0.03 -0.08 -0.02 -0.05 46 1 0.07 0.01 -0.08 0.01 0.01 -0.11 0.05 0.00 -0.18 47 1 0.14 -0.03 -0.01 0.04 -0.03 -0.01 0.01 -0.06 -0.01 48 1 -0.05 0.03 -0.06 -0.10 0.03 -0.05 -0.20 0.03 -0.06 49 1 -0.02 0.00 0.05 -0.04 0.01 0.08 -0.19 0.03 0.00 50 1 -0.06 0.03 -0.03 -0.02 0.05 -0.02 -0.05 0.03 0.01 51 1 -0.07 0.08 0.02 0.04 -0.03 0.12 0.06 -0.13 0.03 52 1 0.04 0.02 0.04 0.17 0.14 -0.10 -0.04 -0.02 -0.05 53 1 -0.10 0.00 0.01 -0.07 0.08 0.05 0.08 -0.04 -0.02 54 6 -0.01 -0.02 -0.02 0.00 0.03 0.04 0.01 0.01 0.00 55 1 0.05 0.07 0.07 0.09 0.17 0.15 -0.06 -0.10 -0.09 56 1 0.03 -0.07 -0.13 0.06 -0.05 -0.14 -0.04 0.06 0.13 57 1 0.04 -0.01 -0.06 0.08 0.06 -0.01 -0.05 -0.01 0.04 58 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 59 1 0.07 0.06 -0.05 0.06 0.02 -0.03 -0.06 -0.04 0.04 60 1 0.15 -0.05 0.11 0.10 -0.04 0.04 -0.13 0.05 -0.08 61 1 -0.03 0.13 -0.15 -0.05 0.11 -0.15 0.03 -0.12 0.14 61 62 63 A A A Frequencies -- 693.0295 714.3452 723.2488 Red. masses -- 6.1170 2.0758 6.1468 Frc consts -- 1.7310 0.6241 1.8944 IR Inten -- 4.2708 74.7285 7.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.04 2 6 -0.12 0.03 -0.25 -0.01 0.00 -0.02 0.10 0.05 0.37 3 6 0.05 0.11 -0.05 -0.02 0.01 0.00 0.02 0.03 -0.14 4 6 0.22 0.06 0.33 0.02 -0.01 0.02 0.01 0.03 -0.01 5 7 0.12 -0.03 -0.12 0.02 -0.02 -0.01 0.04 0.02 0.12 6 6 -0.02 -0.09 -0.05 0.03 -0.01 -0.01 -0.16 -0.05 -0.34 7 7 -0.05 -0.05 0.11 0.01 0.00 0.00 -0.02 -0.05 0.03 8 7 -0.04 0.00 0.03 0.04 0.02 0.00 -0.08 -0.04 0.10 9 16 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.03 -0.02 0.03 10 8 0.01 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.02 11 8 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 12 6 0.01 -0.02 0.03 0.00 -0.02 0.02 -0.01 0.04 -0.05 13 1 -0.01 -0.01 0.02 0.01 -0.03 0.03 -0.03 0.06 -0.06 14 1 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.03 0.06 -0.06 15 1 0.00 -0.04 0.06 0.01 -0.01 0.01 -0.01 0.02 -0.01 16 6 -0.05 0.10 0.01 -0.01 0.01 0.00 -0.01 0.04 0.01 17 1 -0.03 0.07 0.00 -0.04 0.02 0.00 0.09 -0.04 -0.03 18 1 -0.02 0.08 0.00 -0.05 0.05 0.01 0.06 0.00 -0.02 19 1 -0.05 0.11 0.02 0.00 -0.05 0.00 -0.03 0.16 -0.02 20 6 -0.03 -0.01 0.07 0.00 0.00 0.00 -0.05 -0.02 0.12 21 6 0.04 -0.11 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.07 22 6 -0.04 -0.15 0.04 0.00 0.00 0.00 -0.03 -0.03 0.06 23 6 0.04 0.02 -0.10 0.00 0.00 0.00 0.04 0.02 -0.11 24 6 -0.10 0.10 0.05 -0.01 0.01 0.00 -0.02 -0.01 0.06 25 6 0.00 0.11 -0.09 -0.01 0.01 0.00 0.02 0.00 -0.07 26 1 -0.05 0.12 -0.04 -0.01 0.01 0.00 0.06 0.01 -0.15 27 1 -0.16 0.12 0.23 -0.01 0.02 0.00 -0.05 -0.03 0.13 28 9 -0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 29 1 -0.06 -0.22 0.19 0.00 0.00 0.00 -0.02 -0.06 0.11 30 1 0.03 -0.13 -0.08 0.00 0.00 0.00 0.06 -0.01 -0.18 31 6 0.02 -0.01 -0.02 -0.03 0.01 0.00 0.05 -0.01 -0.04 32 6 -0.02 -0.03 0.04 -0.02 0.00 0.00 -0.01 0.01 0.07 33 6 -0.07 -0.02 0.01 0.00 0.00 0.00 -0.05 -0.02 0.01 34 1 -0.17 0.02 0.01 -0.03 0.01 -0.01 -0.11 0.00 0.00 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 36 1 0.04 0.06 0.03 0.01 0.01 0.00 0.05 0.06 0.01 37 6 -0.02 0.01 -0.04 0.05 0.00 -0.02 0.00 0.01 -0.04 38 6 0.00 0.00 0.00 0.04 -0.04 0.04 0.00 -0.01 0.01 39 8 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.00 40 1 0.00 -0.02 0.01 -0.03 -0.03 -0.07 -0.01 -0.01 -0.01 41 6 0.01 -0.01 0.01 0.00 0.04 0.07 0.00 0.00 0.03 42 6 0.01 -0.02 0.00 -0.04 0.18 -0.01 0.00 0.03 -0.01 43 8 0.00 0.02 0.01 -0.04 -0.11 -0.06 -0.01 -0.02 0.00 44 1 0.01 -0.17 0.06 -0.06 0.84 -0.20 0.00 0.13 -0.01 45 8 -0.01 0.01 -0.01 0.05 -0.07 0.03 0.01 -0.01 0.00 46 1 -0.01 0.00 0.05 0.25 -0.06 -0.02 0.06 -0.02 0.02 47 1 0.04 0.02 0.00 -0.16 -0.07 0.12 -0.02 -0.01 0.03 48 1 0.03 0.00 0.01 0.08 -0.05 0.06 0.03 -0.01 0.02 49 1 0.00 0.00 -0.05 0.03 0.00 -0.02 0.00 0.01 -0.02 50 1 -0.04 -0.01 -0.02 0.06 -0.01 -0.01 -0.01 0.01 -0.05 51 1 -0.07 0.14 -0.14 -0.02 0.03 -0.03 -0.05 0.15 -0.08 52 1 0.03 -0.17 0.16 -0.04 -0.02 0.03 0.18 -0.11 0.11 53 1 0.05 -0.03 0.04 -0.02 0.00 0.01 0.01 -0.07 -0.11 54 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.05 -0.07 55 1 0.00 0.04 0.00 0.01 0.03 0.02 -0.10 -0.24 -0.18 56 1 -0.02 0.03 -0.04 0.01 -0.02 -0.04 -0.05 0.05 0.23 57 1 0.02 0.10 0.06 0.01 0.01 -0.01 -0.12 -0.17 -0.05 58 6 0.04 -0.05 0.06 0.00 -0.01 0.01 -0.02 0.04 -0.05 59 1 -0.01 -0.13 0.11 0.01 0.00 0.00 -0.05 0.11 -0.09 60 1 -0.09 -0.01 -0.06 0.02 -0.02 0.02 -0.02 0.06 0.00 61 1 0.05 -0.15 0.15 0.00 0.01 -0.02 0.00 0.03 0.00 64 65 66 A A A Frequencies -- 740.4213 746.3711 764.2981 Red. masses -- 5.3320 6.0667 5.3380 Frc consts -- 1.7222 1.9912 1.8372 IR Inten -- 26.1195 3.2686 136.2135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.05 0.02 -0.03 2 6 -0.02 0.07 0.07 0.01 -0.02 -0.01 0.03 -0.06 0.03 3 6 -0.08 0.05 -0.03 0.08 0.01 0.10 0.09 -0.06 0.03 4 6 -0.03 -0.03 -0.10 0.00 0.02 -0.22 -0.01 0.03 0.00 5 7 0.01 -0.09 0.03 0.04 0.04 -0.09 -0.03 0.12 -0.04 6 6 0.10 -0.04 -0.03 0.04 0.00 0.34 -0.08 0.03 0.12 7 7 -0.02 0.02 -0.01 -0.02 -0.06 -0.11 -0.04 -0.03 -0.04 8 7 0.16 0.07 0.01 -0.09 -0.03 -0.08 -0.19 -0.11 0.03 9 16 -0.03 0.11 -0.11 0.01 -0.06 0.06 0.03 0.18 -0.11 10 8 -0.10 0.01 0.06 0.05 0.00 -0.03 -0.05 -0.01 0.04 11 8 0.03 -0.08 -0.05 -0.01 0.05 0.03 0.01 -0.07 -0.02 12 6 0.06 -0.16 0.18 -0.04 0.08 -0.09 0.09 -0.14 0.18 13 1 0.07 -0.16 0.17 -0.03 0.08 -0.09 0.00 -0.06 0.04 14 1 0.07 -0.17 0.20 -0.04 0.08 -0.10 0.03 -0.22 0.23 15 1 0.06 -0.14 0.16 -0.04 0.07 -0.09 0.06 -0.28 0.28 16 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.12 -0.01 17 1 -0.13 0.01 0.01 0.03 0.06 0.01 0.21 -0.15 -0.03 18 1 -0.17 0.13 0.04 0.08 -0.08 -0.01 0.22 -0.28 -0.05 19 1 0.01 -0.25 -0.01 -0.01 0.12 0.03 0.01 0.19 0.00 20 6 -0.07 -0.03 0.18 -0.10 -0.04 0.26 0.01 0.01 -0.02 21 6 0.01 0.03 -0.07 0.03 0.02 -0.08 0.02 -0.01 0.00 22 6 -0.03 0.02 0.09 -0.04 0.00 0.12 0.01 -0.01 -0.01 23 6 0.06 0.02 -0.14 0.08 0.03 -0.20 -0.01 0.00 0.02 24 6 -0.04 0.00 0.08 -0.04 -0.03 0.11 0.01 -0.02 -0.01 25 6 0.01 0.02 -0.07 0.03 0.00 -0.07 0.02 -0.02 0.01 26 1 0.10 0.05 -0.28 0.19 0.05 -0.43 0.01 -0.04 0.06 27 1 -0.02 0.03 0.07 0.00 -0.02 0.02 0.00 -0.05 0.00 28 9 0.00 -0.02 0.01 -0.01 0.00 0.02 0.00 0.02 0.00 29 1 -0.03 0.02 0.07 -0.01 0.01 0.04 -0.01 -0.02 0.03 30 1 0.08 0.05 -0.28 0.16 0.06 -0.42 0.00 -0.02 0.07 31 6 -0.05 0.00 0.05 -0.01 0.01 -0.01 0.09 -0.02 -0.07 32 6 0.08 -0.08 -0.05 -0.05 0.02 -0.01 -0.06 0.09 0.06 33 6 0.10 0.05 -0.03 -0.07 -0.03 0.02 -0.10 -0.05 0.03 34 1 0.12 0.05 -0.02 -0.09 -0.01 0.03 -0.12 -0.05 0.02 35 8 -0.03 0.03 0.05 0.01 -0.01 -0.02 0.03 -0.03 -0.05 36 1 -0.09 -0.09 -0.05 0.04 0.04 0.05 0.08 0.09 0.05 37 6 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 38 6 -0.04 0.00 -0.01 0.03 0.00 0.00 0.03 0.01 0.00 39 8 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 40 1 0.02 0.06 0.04 -0.01 -0.04 -0.03 -0.01 -0.04 -0.04 41 6 -0.01 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.04 42 6 0.01 -0.05 0.01 -0.01 0.03 0.00 0.00 0.02 0.00 43 8 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 44 1 0.02 -0.11 0.05 -0.02 0.06 -0.03 -0.01 0.04 -0.01 45 8 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 46 1 -0.07 0.02 -0.04 0.04 -0.01 0.03 0.04 -0.01 0.04 47 1 0.02 0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.01 0.04 48 1 -0.10 0.01 -0.02 0.07 -0.01 0.01 0.08 -0.01 0.01 49 1 -0.09 0.01 -0.03 0.06 -0.01 0.01 0.07 0.00 0.03 50 1 -0.02 -0.01 0.03 0.01 -0.01 0.00 0.00 0.01 -0.04 51 1 0.12 -0.11 -0.02 -0.07 0.02 -0.01 -0.13 0.10 0.03 52 1 -0.19 -0.01 0.02 -0.04 0.00 -0.01 0.24 0.00 -0.05 53 1 -0.03 -0.07 0.01 0.01 0.02 -0.01 0.05 0.03 -0.04 54 6 -0.01 -0.03 -0.03 0.01 0.01 0.01 0.02 0.02 0.03 55 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.04 -0.03 56 1 -0.01 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.06 0.11 57 1 -0.01 -0.04 -0.05 0.00 0.02 0.02 -0.03 0.02 0.06 58 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 59 1 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.04 0.01 -0.02 60 1 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.07 0.04 -0.06 61 1 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.03 67 68 69 A A A Frequencies -- 799.4941 819.6927 833.7224 Red. masses -- 5.1349 4.3884 1.3030 Frc consts -- 1.9338 1.7372 0.5336 IR Inten -- 1.7155 34.1755 3.6933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 0.10 0.08 -0.01 0.00 0.04 0.22 0.00 0.00 -0.02 3 6 0.05 0.18 -0.04 -0.04 -0.03 -0.14 0.01 0.00 0.02 4 6 -0.09 0.20 0.06 0.02 -0.05 0.17 0.00 0.00 -0.04 5 7 -0.15 -0.02 0.00 -0.08 -0.07 -0.13 0.01 0.01 0.01 6 6 0.00 0.03 0.06 0.08 0.00 0.22 -0.01 0.00 -0.02 7 7 0.11 -0.12 -0.05 -0.10 0.07 -0.14 0.01 -0.01 0.01 8 7 0.03 0.03 -0.02 0.07 0.04 -0.05 -0.01 0.00 0.00 9 16 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 -0.01 0.03 -0.04 0.00 0.00 0.00 16 6 0.03 -0.07 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.04 0.01 -0.08 0.05 0.02 0.00 0.00 0.00 18 1 -0.01 -0.04 0.01 -0.07 0.06 0.02 0.00 0.00 0.00 19 1 0.03 -0.10 -0.01 0.03 -0.14 0.01 0.00 0.01 0.00 20 6 -0.02 0.10 0.00 0.01 -0.03 0.00 -0.01 0.00 0.03 21 6 0.11 -0.10 0.03 -0.04 0.02 -0.02 0.00 -0.01 0.04 22 6 0.06 -0.10 0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.07 23 6 0.00 0.01 0.00 -0.02 -0.01 0.06 -0.01 0.00 0.02 24 6 -0.01 -0.11 -0.02 0.03 0.04 -0.05 0.03 0.01 -0.09 25 6 -0.06 -0.14 -0.04 0.04 0.05 -0.03 0.02 0.00 -0.07 26 1 0.04 -0.26 0.00 -0.15 0.04 0.33 -0.16 -0.08 0.39 27 1 -0.02 -0.16 -0.03 -0.14 -0.02 0.38 -0.26 -0.10 0.61 28 9 -0.04 0.16 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 29 1 0.09 -0.14 0.03 -0.04 0.00 0.04 0.18 0.07 -0.44 30 1 0.08 -0.26 0.00 -0.06 0.05 0.08 0.12 0.02 -0.30 31 6 0.01 0.05 -0.05 0.07 0.02 -0.10 -0.01 0.00 0.01 32 6 0.03 -0.06 0.03 0.04 -0.03 0.08 -0.01 0.01 -0.01 33 6 -0.02 -0.02 0.02 0.01 -0.02 0.02 0.00 0.00 0.00 34 1 -0.12 0.03 0.03 -0.07 0.01 0.02 0.01 0.00 -0.01 35 8 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 37 6 -0.02 0.01 -0.05 -0.01 0.00 -0.07 0.00 0.00 0.01 38 6 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 39 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 40 1 0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 41 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 42 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 43 8 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 44 1 0.02 0.01 0.04 0.02 0.00 0.05 -0.01 0.00 -0.01 45 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 46 1 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 48 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.01 0.00 0.00 49 1 -0.03 0.02 -0.04 -0.05 0.03 -0.01 0.01 -0.01 0.00 50 1 -0.03 0.02 -0.06 -0.01 0.06 -0.12 0.00 -0.01 0.02 51 1 0.02 0.18 -0.21 -0.01 0.28 -0.23 0.00 -0.05 0.05 52 1 -0.03 -0.17 0.18 0.25 -0.19 0.16 -0.03 0.03 -0.02 53 1 -0.09 0.07 0.04 -0.02 -0.09 -0.06 0.00 0.01 0.01 54 6 -0.04 -0.07 -0.09 0.01 0.00 -0.02 0.00 0.00 0.00 55 1 0.06 0.07 0.06 -0.05 -0.12 -0.09 0.00 0.01 0.01 56 1 0.04 -0.15 -0.23 -0.03 0.06 0.14 0.00 0.00 -0.01 57 1 0.05 -0.10 -0.18 -0.06 -0.04 0.02 0.01 0.00 0.00 58 6 0.03 -0.05 0.09 -0.02 0.02 -0.02 0.00 0.00 0.00 59 1 0.16 -0.07 0.08 -0.02 0.04 -0.04 0.00 0.00 0.00 60 1 0.20 -0.13 0.16 -0.01 0.02 0.00 0.00 0.00 0.00 61 1 0.00 0.07 -0.09 -0.01 0.02 -0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 844.3348 854.9473 861.1319 Red. masses -- 3.3546 2.7290 2.2153 Frc consts -- 1.4090 1.1753 0.9679 IR Inten -- 9.8732 21.2226 27.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.04 -0.05 -0.02 0.03 -0.04 -0.01 2 6 -0.03 0.04 0.08 -0.07 -0.05 -0.02 -0.02 -0.05 -0.01 3 6 -0.02 -0.02 -0.08 0.02 -0.06 0.06 0.00 -0.03 0.04 4 6 0.04 0.03 0.07 -0.01 -0.04 0.00 0.00 -0.02 -0.08 5 7 0.02 -0.03 -0.05 -0.02 -0.04 0.02 0.05 0.02 0.01 6 6 0.03 -0.03 0.05 0.00 -0.01 -0.03 0.01 -0.01 -0.02 7 7 -0.07 0.03 -0.03 -0.06 0.07 0.03 0.00 -0.01 0.02 8 7 0.05 0.02 -0.02 0.06 0.03 -0.01 0.01 0.00 0.00 9 16 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 15 1 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 16 6 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.02 0.00 17 1 -0.06 0.03 0.01 -0.06 0.01 0.00 -0.02 0.01 0.00 18 1 -0.06 0.07 0.02 -0.07 0.07 0.01 -0.02 0.02 0.00 19 1 0.01 -0.08 0.00 0.02 -0.11 0.00 0.00 -0.01 0.00 20 6 -0.01 0.05 0.00 0.02 0.04 -0.07 -0.05 0.01 0.10 21 6 0.11 -0.03 0.03 0.08 -0.01 0.09 0.11 0.00 -0.03 22 6 0.08 0.00 0.03 0.04 0.01 0.10 0.11 0.04 -0.07 23 6 0.01 -0.01 0.00 0.03 0.00 -0.07 -0.03 -0.03 0.09 24 6 -0.08 -0.03 -0.03 -0.09 -0.02 0.01 -0.04 -0.01 -0.08 25 6 -0.10 -0.07 -0.05 -0.09 -0.06 0.00 -0.06 -0.04 -0.07 26 1 -0.03 -0.14 -0.06 0.03 -0.09 -0.17 -0.10 -0.12 0.13 27 1 -0.04 0.05 -0.07 0.06 0.08 -0.31 -0.19 0.00 0.32 28 9 -0.02 0.08 0.00 -0.02 0.06 0.02 -0.01 0.05 -0.02 29 1 0.03 0.02 0.07 0.21 0.16 -0.46 -0.23 -0.03 0.68 30 1 0.08 -0.14 0.03 0.18 -0.05 -0.24 -0.04 -0.10 0.30 31 6 0.05 -0.15 0.07 0.06 0.01 -0.08 -0.03 0.04 0.00 32 6 -0.08 0.14 -0.02 0.02 0.00 0.04 0.02 -0.03 -0.01 33 6 -0.01 0.06 -0.03 -0.02 -0.04 0.03 0.01 -0.02 0.00 34 1 0.15 -0.05 -0.12 -0.05 -0.01 0.08 -0.01 0.01 0.04 35 8 0.01 -0.07 -0.09 0.01 0.02 0.03 0.00 0.02 0.03 36 1 0.04 -0.03 0.00 0.01 0.05 0.02 -0.01 0.01 0.00 37 6 0.01 0.01 0.13 0.00 -0.02 -0.10 0.00 -0.01 -0.04 38 6 0.04 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 39 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 40 1 0.01 -0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 41 6 0.05 0.01 -0.04 -0.04 0.00 0.04 -0.02 0.00 0.01 42 6 -0.03 -0.01 0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 43 8 -0.02 0.00 -0.03 0.01 0.00 0.02 0.01 0.00 0.01 44 1 -0.05 -0.01 -0.12 0.03 0.00 0.09 0.02 0.00 0.04 45 8 -0.01 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 -0.01 46 1 0.04 0.01 -0.04 -0.03 -0.01 0.02 -0.02 0.00 0.01 47 1 0.05 0.01 -0.04 -0.04 -0.01 0.05 -0.02 0.00 0.01 48 1 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 49 1 0.05 -0.04 0.00 0.00 0.03 0.06 -0.01 0.01 0.02 50 1 0.02 -0.11 0.23 0.02 0.10 -0.19 0.01 0.04 -0.08 51 1 -0.14 -0.36 0.46 -0.03 0.18 -0.16 0.05 0.05 -0.08 52 1 0.12 0.25 -0.33 0.14 -0.09 0.05 -0.07 -0.03 0.06 53 1 0.00 -0.08 0.01 0.02 -0.11 -0.03 0.02 -0.07 -0.02 54 6 0.01 0.00 -0.01 0.03 0.04 0.07 0.02 0.03 0.05 55 1 -0.03 -0.06 -0.05 -0.03 -0.01 -0.03 -0.02 0.01 -0.02 56 1 -0.02 0.03 0.07 -0.04 0.08 0.08 -0.02 0.05 0.04 57 1 -0.03 -0.03 0.00 -0.01 0.13 0.18 -0.01 0.10 0.12 58 6 0.00 0.01 -0.01 -0.02 0.03 -0.06 -0.02 0.02 -0.05 59 1 -0.02 0.01 0.00 -0.11 0.07 -0.08 -0.08 0.07 -0.08 60 1 -0.04 0.02 -0.02 -0.09 0.06 -0.06 -0.05 0.04 -0.03 61 1 0.01 -0.02 0.03 0.00 -0.03 0.05 0.00 0.00 0.02 73 74 75 A A A Frequencies -- 873.7820 877.6594 885.2159 Red. masses -- 3.9796 2.7789 3.2639 Frc consts -- 1.7902 1.2612 1.5069 IR Inten -- 11.5017 18.7217 14.6827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.00 0.01 -0.03 -0.01 0.00 0.00 0.01 2 6 -0.08 0.08 -0.07 -0.02 -0.02 -0.02 0.03 -0.01 0.04 3 6 0.10 0.05 0.11 0.03 0.00 0.04 -0.05 -0.01 -0.08 4 6 -0.06 0.03 -0.10 -0.03 0.00 -0.03 0.03 -0.01 0.06 5 7 -0.07 -0.09 0.08 -0.03 -0.02 0.02 0.03 0.03 -0.04 6 6 -0.01 -0.03 -0.05 -0.01 0.00 -0.02 0.01 0.01 0.03 7 7 -0.08 0.08 0.06 -0.02 0.02 0.01 0.03 -0.02 -0.03 8 7 0.09 0.05 -0.01 0.03 0.02 0.00 -0.04 -0.02 0.00 9 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 16 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 17 1 -0.09 0.01 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 18 1 -0.10 0.10 0.02 -0.03 0.03 0.01 0.04 -0.04 -0.01 19 1 0.04 -0.19 -0.01 0.02 -0.07 0.00 -0.02 0.09 0.00 20 6 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.02 21 6 -0.04 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 22 6 -0.03 0.00 -0.06 0.00 0.00 -0.01 0.01 0.00 0.02 23 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 24 6 0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 25 6 0.06 0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 26 1 0.02 0.04 0.06 0.00 0.00 0.01 -0.01 -0.01 -0.01 27 1 -0.03 -0.08 0.18 0.00 -0.02 0.01 0.00 0.03 -0.04 28 9 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 29 1 -0.13 -0.09 0.28 -0.02 0.00 0.04 0.04 0.02 -0.08 30 1 -0.08 0.03 0.08 0.00 0.01 0.01 0.02 -0.01 -0.01 31 6 0.17 -0.12 -0.06 0.04 0.06 -0.07 -0.05 0.00 0.10 32 6 -0.03 0.11 0.01 0.06 -0.07 0.05 0.03 0.01 -0.09 33 6 -0.08 -0.05 0.06 -0.04 0.02 0.00 0.03 -0.05 0.01 34 1 0.02 -0.07 0.09 -0.17 0.02 -0.10 0.13 -0.03 0.12 35 8 0.02 -0.01 -0.01 -0.01 -0.03 -0.06 -0.01 0.05 0.06 36 1 0.06 0.09 0.08 -0.01 -0.05 -0.02 -0.04 -0.02 0.00 37 6 -0.02 -0.03 -0.07 -0.09 0.13 0.18 -0.05 -0.02 -0.03 38 6 0.00 0.04 -0.02 0.01 0.07 0.03 -0.02 0.10 -0.01 39 8 -0.01 -0.01 -0.03 0.04 -0.09 -0.14 0.01 -0.08 -0.13 40 1 -0.01 -0.09 -0.06 0.08 -0.06 0.00 0.03 -0.14 -0.07 41 6 -0.03 0.02 0.13 0.07 0.03 0.06 -0.06 0.08 0.26 42 6 0.02 -0.01 -0.02 -0.02 -0.03 0.01 0.04 -0.06 -0.04 43 8 0.00 0.00 0.01 -0.03 0.00 -0.03 0.00 0.01 0.01 44 1 0.04 0.00 0.11 -0.04 -0.01 -0.07 0.07 -0.01 0.22 45 8 0.02 0.00 -0.04 0.00 0.01 0.03 0.05 0.01 -0.08 46 1 -0.05 -0.03 -0.04 0.06 -0.01 -0.07 -0.14 -0.06 -0.21 47 1 -0.01 -0.10 0.22 0.14 -0.10 0.17 0.01 -0.27 0.55 48 1 0.03 0.02 -0.05 0.11 -0.02 -0.11 -0.02 0.04 -0.16 49 1 0.07 0.01 0.14 0.02 -0.07 -0.30 0.05 0.00 0.09 50 1 0.01 0.10 -0.18 -0.32 -0.28 0.46 -0.12 0.08 -0.12 51 1 -0.17 -0.10 0.19 0.06 0.24 -0.26 0.18 -0.21 0.15 52 1 0.27 0.06 -0.23 0.08 -0.15 0.16 -0.13 0.16 -0.10 53 1 -0.02 0.02 0.04 0.00 -0.06 -0.02 0.01 0.02 0.02 54 6 -0.02 -0.02 -0.07 0.01 0.02 0.04 0.00 0.00 0.00 55 1 0.01 -0.03 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 56 1 0.02 -0.03 -0.01 -0.02 0.03 0.02 0.01 -0.01 0.00 57 1 0.00 -0.12 -0.15 0.00 0.07 0.09 0.00 -0.02 -0.02 58 6 0.05 -0.03 0.08 -0.01 0.01 -0.03 -0.01 0.00 -0.01 59 1 0.09 -0.15 0.15 -0.05 0.04 -0.04 -0.01 0.03 -0.03 60 1 -0.03 -0.01 -0.04 -0.03 0.02 -0.01 0.02 0.00 0.02 61 1 0.03 -0.10 0.06 0.00 0.00 0.01 -0.01 0.03 -0.02 76 77 78 A A A Frequencies -- 904.1024 910.1470 946.6363 Red. masses -- 2.8661 3.0619 1.4116 Frc consts -- 1.3803 1.4944 0.7453 IR Inten -- 10.7471 19.8618 1.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 0.18 0.01 0.01 0.01 0.03 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 0.01 0.00 -0.02 -0.10 0.04 0.00 0.01 0.02 4 6 0.00 0.01 0.00 0.02 -0.15 -0.01 0.00 0.00 -0.01 5 7 0.00 0.00 0.00 0.03 -0.03 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 0.09 0.00 0.01 0.00 0.00 8 7 0.01 0.01 0.00 -0.06 -0.06 0.01 -0.01 -0.01 0.00 9 16 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.07 0.00 -0.01 0.01 0.00 0.00 18 1 -0.01 0.00 0.00 0.08 -0.06 -0.03 0.01 0.00 0.00 19 1 0.00 -0.02 0.00 -0.04 0.19 0.01 0.00 0.02 0.00 20 6 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.07 0.02 0.03 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.07 0.07 0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 -0.09 0.02 -0.03 0.00 0.00 0.00 25 6 0.01 0.00 0.00 -0.06 -0.02 -0.03 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.07 -0.03 -0.01 0.01 0.00 -0.02 27 1 0.01 -0.01 -0.01 -0.06 0.12 -0.05 -0.01 0.00 0.02 28 9 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.16 0.01 0.00 0.00 0.01 30 1 -0.01 0.00 0.00 0.08 0.00 0.03 0.00 0.00 -0.01 31 6 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.02 0.00 -0.02 32 6 0.01 -0.01 0.00 0.02 -0.04 0.03 -0.04 0.00 0.05 33 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.05 0.06 -0.01 34 1 0.00 0.02 0.06 -0.03 0.01 -0.01 0.07 0.02 -0.07 35 8 0.01 0.04 0.06 0.00 0.00 0.00 0.00 -0.03 -0.03 36 1 0.01 0.06 0.06 -0.01 -0.01 -0.02 0.00 -0.04 -0.05 37 6 -0.05 -0.09 -0.10 -0.01 0.01 0.00 0.05 -0.03 0.01 38 6 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 0.00 39 8 -0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 40 1 -0.02 -0.09 -0.05 0.01 0.00 0.01 0.00 0.00 0.02 41 6 0.25 0.08 -0.02 0.03 0.01 -0.01 -0.01 0.05 0.03 42 6 -0.07 -0.11 0.07 -0.01 -0.01 0.01 0.00 -0.04 0.00 43 8 -0.08 0.02 -0.09 -0.01 0.00 -0.01 0.00 0.01 0.00 44 1 -0.16 -0.04 -0.33 -0.02 0.00 -0.03 0.01 0.00 0.03 45 8 -0.04 0.03 0.12 0.00 0.00 0.01 0.01 0.01 -0.01 46 1 0.30 -0.01 -0.23 0.03 0.00 -0.02 -0.04 0.00 -0.13 47 1 0.43 -0.19 0.21 0.05 -0.02 0.02 -0.03 -0.08 0.12 48 1 -0.18 0.04 -0.07 -0.02 0.00 -0.01 -0.13 0.00 -0.02 49 1 -0.20 0.06 0.21 -0.03 0.00 -0.04 -0.06 0.02 0.04 50 1 0.00 0.21 -0.33 -0.05 -0.01 0.02 0.15 0.01 0.00 51 1 0.03 0.01 -0.02 0.03 0.15 -0.15 -0.18 0.06 -0.03 52 1 0.00 0.00 0.00 0.06 -0.08 0.11 -0.02 -0.06 0.03 53 1 0.00 -0.03 0.00 0.01 0.34 0.02 -0.13 -0.01 -0.30 54 6 0.00 0.00 0.01 -0.05 -0.04 -0.15 0.06 -0.04 0.00 55 1 0.00 0.00 -0.01 0.06 -0.03 0.09 -0.13 -0.16 -0.36 56 1 -0.01 0.01 0.00 0.09 -0.07 0.02 -0.15 0.06 -0.04 57 1 0.00 0.03 0.03 0.00 -0.34 -0.40 -0.09 0.23 0.29 58 6 -0.01 0.00 -0.01 0.07 -0.02 0.13 -0.04 0.04 0.04 59 1 -0.02 0.02 -0.02 0.24 -0.27 0.27 0.29 -0.21 0.17 60 1 0.00 0.01 0.00 0.03 -0.06 -0.06 0.09 -0.08 -0.11 61 1 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.17 0.13 -0.37 79 80 81 A A A Frequencies -- 950.6361 959.9807 975.9728 Red. masses -- 1.8978 1.3035 1.6342 Frc consts -- 1.0105 0.7077 0.9171 IR Inten -- 5.9135 7.1155 11.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.05 0.03 -0.10 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 -0.01 3 6 0.00 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 5 7 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 7 7 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 15 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.03 0.02 19 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.11 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.03 -0.02 0.09 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.05 0.02 -0.12 0.00 0.00 0.00 26 1 0.00 0.00 0.02 -0.31 -0.10 0.74 0.01 0.00 -0.01 27 1 0.01 -0.01 -0.01 0.21 0.07 -0.50 0.00 -0.01 0.01 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.01 0.01 0.01 -0.05 0.01 0.00 -0.04 30 1 0.00 0.00 -0.01 -0.03 0.00 0.09 -0.02 0.00 0.06 31 6 -0.03 0.01 -0.06 0.00 0.01 0.00 -0.01 0.00 0.01 32 6 -0.07 0.00 0.09 0.00 0.00 -0.01 0.00 -0.01 0.00 33 6 0.08 0.11 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 0.10 0.05 -0.12 0.01 0.00 0.00 0.00 0.00 0.01 35 8 0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 36 1 0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.08 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.06 -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 0.01 47 1 -0.05 -0.13 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 48 1 -0.23 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.11 0.03 0.06 0.00 0.00 0.00 0.01 0.00 0.00 50 1 0.28 0.02 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 51 1 -0.27 0.10 -0.03 0.01 -0.05 0.04 0.01 0.03 -0.04 52 1 0.01 -0.18 0.15 0.00 -0.02 0.03 -0.02 0.06 -0.06 53 1 0.09 0.01 0.20 -0.01 -0.01 -0.01 -0.14 -0.03 -0.30 54 6 -0.04 0.04 0.01 0.00 0.00 0.00 0.04 0.12 0.01 55 1 0.10 0.12 0.29 -0.01 -0.01 -0.02 -0.06 -0.22 -0.03 56 1 0.11 -0.03 0.05 -0.01 0.01 0.01 0.02 0.28 0.57 57 1 0.07 -0.16 -0.21 -0.01 0.01 0.01 -0.14 -0.24 -0.08 58 6 0.04 -0.04 -0.03 0.00 0.01 0.00 0.01 -0.10 0.07 59 1 -0.23 0.18 -0.14 0.01 -0.02 0.02 0.08 0.10 -0.06 60 1 -0.05 0.05 0.12 -0.01 0.00 -0.02 0.29 -0.18 0.32 61 1 0.14 -0.09 0.29 -0.01 0.00 -0.01 0.03 0.13 -0.05 82 83 84 A A A Frequencies -- 978.8026 989.3741 1005.0495 Red. masses -- 2.7223 1.3405 1.4043 Frc consts -- 1.5367 0.7731 0.8358 IR Inten -- 92.8021 10.8883 58.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.09 0.09 -0.04 0.01 0.02 -0.01 -0.01 -0.01 0.00 3 6 0.01 0.07 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 4 6 0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 5 7 -0.03 -0.16 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 6 6 0.08 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 7 7 0.03 0.15 -0.02 0.00 0.02 0.00 -0.01 -0.02 0.00 8 7 -0.08 -0.10 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.01 9 16 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 0.05 12 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.11 -0.09 -0.04 13 1 0.03 -0.04 0.08 0.01 -0.03 0.07 0.26 -0.42 0.58 14 1 -0.01 0.08 -0.06 -0.01 0.07 -0.06 0.14 0.32 -0.22 15 1 0.02 0.01 0.05 0.01 0.01 0.05 0.03 0.41 -0.18 16 6 -0.08 0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 17 1 0.15 -0.01 -0.02 0.02 0.00 0.00 0.01 -0.03 -0.01 18 1 0.15 -0.11 -0.06 0.02 -0.01 -0.01 0.00 0.02 -0.01 19 1 -0.10 0.36 0.01 -0.02 0.05 0.00 -0.01 0.00 -0.01 20 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.01 -0.01 21 6 -0.02 -0.01 0.03 0.06 0.02 -0.12 0.00 0.00 0.01 22 6 0.02 0.01 -0.02 -0.03 -0.01 0.07 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 26 1 -0.05 -0.02 0.10 0.01 0.01 -0.06 0.02 0.00 -0.01 27 1 0.01 0.03 -0.06 -0.01 0.02 0.06 0.00 -0.02 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.05 -0.01 0.15 0.17 0.07 -0.44 -0.01 -0.01 0.02 30 1 0.07 0.00 -0.22 -0.28 -0.05 0.79 0.02 -0.01 -0.06 31 6 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 47 1 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 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 51 1 -0.04 -0.03 0.04 -0.01 0.00 0.00 -0.01 0.01 -0.01 52 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 53 1 -0.04 0.01 -0.14 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.01 0.03 0.08 0.00 0.00 0.01 0.00 0.00 -0.01 55 1 0.01 0.06 0.06 0.00 0.02 0.01 0.00 -0.01 -0.01 56 1 0.00 0.02 0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 57 1 0.01 0.08 0.10 0.01 0.03 0.02 -0.01 -0.01 -0.01 58 6 -0.06 -0.09 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 59 1 -0.03 0.26 -0.23 -0.01 0.03 -0.03 0.00 -0.02 0.02 60 1 0.33 -0.19 0.39 0.03 -0.01 0.04 -0.02 0.01 -0.03 61 1 -0.01 0.23 -0.09 0.00 0.02 -0.01 0.00 -0.02 0.01 85 86 87 A A A Frequencies -- 1008.3966 1014.1499 1028.4358 Red. masses -- 1.3353 1.6884 1.3361 Frc consts -- 0.8000 1.0231 0.8326 IR Inten -- 11.6004 9.1831 38.5787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 16 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.09 -0.07 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.10 0.16 -0.01 0.02 -0.02 0.01 -0.01 0.02 14 1 -0.31 0.45 -0.43 -0.01 0.00 0.00 0.00 0.01 -0.01 15 1 0.11 -0.28 0.57 0.00 -0.02 0.02 0.00 0.01 -0.01 16 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.03 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.02 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 26 1 0.00 0.00 0.00 0.02 0.00 -0.04 0.04 0.00 -0.04 27 1 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.02 0.01 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.01 30 1 0.03 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 -0.04 0.02 -0.06 0.01 0.06 -0.03 32 6 0.00 0.00 0.00 -0.06 0.05 0.04 0.04 0.01 -0.07 33 6 0.00 0.00 0.00 0.15 -0.03 0.06 -0.09 0.01 -0.03 34 1 0.00 0.00 0.00 0.32 -0.09 0.08 -0.16 0.03 -0.05 35 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 36 1 0.00 0.00 0.00 -0.03 -0.08 -0.14 0.02 0.05 0.10 37 6 0.00 0.00 0.00 -0.08 0.03 -0.06 0.04 -0.01 0.03 38 6 0.00 0.00 0.00 0.01 0.06 0.02 -0.02 -0.04 -0.02 39 8 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.02 40 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.03 41 6 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 0.02 0.02 42 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 45 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.01 0.01 0.12 0.02 -0.01 -0.04 47 1 0.00 0.00 0.00 0.08 0.06 -0.09 -0.02 -0.03 0.05 48 1 0.00 0.00 0.00 0.13 0.03 0.03 -0.07 -0.02 -0.03 49 1 0.00 0.00 0.00 -0.02 0.01 -0.06 0.03 -0.01 0.01 50 1 0.00 0.00 0.00 -0.37 0.07 -0.15 0.23 -0.05 0.10 51 1 0.01 0.01 -0.01 -0.24 -0.29 0.35 0.24 -0.44 0.40 52 1 0.00 0.01 -0.01 0.03 -0.39 0.39 0.07 -0.42 0.48 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 55 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.03 56 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.03 0.05 57 1 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 59 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 60 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.01 61 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.04 88 89 90 A A A Frequencies -- 1036.1256 1043.8350 1085.8240 Red. masses -- 2.6426 2.3578 2.8090 Frc consts -- 1.6715 1.5137 1.9513 IR Inten -- 3.8748 6.6039 23.1006 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.01 -0.01 0.00 0.00 -0.01 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 7 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.15 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.18 -0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.19 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.14 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.32 0.16 -0.15 0.01 0.00 -0.01 0.01 -0.01 0.00 27 1 0.29 0.37 0.20 -0.01 -0.01 0.00 0.00 -0.01 0.00 28 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.48 0.22 -0.12 0.01 -0.01 0.00 0.00 -0.01 0.00 30 1 0.25 0.27 0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.00 31 6 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 32 6 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 -0.03 0.04 33 6 -0.01 0.00 -0.01 -0.04 0.04 -0.12 -0.04 0.10 -0.15 34 1 -0.02 0.00 -0.01 0.03 0.04 -0.06 0.10 0.08 -0.08 35 8 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.00 0.03 36 1 0.00 0.00 0.01 0.04 0.13 0.11 0.03 0.08 0.08 37 6 0.00 0.00 0.00 -0.08 -0.11 0.07 0.02 -0.14 0.07 38 6 0.00 0.00 0.00 0.23 0.00 0.11 -0.05 0.20 -0.05 39 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.06 -0.03 40 1 0.00 0.00 0.00 -0.05 -0.31 -0.31 0.00 -0.05 -0.07 41 6 0.00 0.00 0.00 -0.07 0.06 -0.06 0.02 -0.17 0.05 42 6 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.13 -0.02 43 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 44 1 0.00 0.00 0.00 0.02 0.00 0.04 -0.01 -0.01 -0.04 45 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.01 46 1 0.00 0.00 -0.01 -0.29 0.06 -0.26 -0.18 0.00 0.38 47 1 -0.01 0.00 0.00 -0.41 0.05 -0.12 0.47 0.11 -0.06 48 1 0.00 0.00 0.00 0.19 0.02 0.16 -0.19 0.24 -0.02 49 1 -0.01 0.00 0.00 -0.25 0.00 0.27 0.19 -0.06 0.41 50 1 0.01 0.00 0.01 -0.23 0.12 -0.15 0.20 0.12 -0.09 51 1 0.03 -0.04 0.04 0.02 0.01 0.00 0.00 0.06 -0.05 52 1 0.02 -0.05 0.06 0.04 -0.09 0.10 0.02 -0.06 0.07 53 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1101.9113 1105.9447 1118.3705 Red. masses -- 4.4813 4.0635 2.2279 Frc consts -- 3.2059 2.9283 1.6418 IR Inten -- 10.0930 22.1166 23.4915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.04 0.01 -0.04 0.15 0.03 0.02 2 6 -0.03 -0.08 0.01 0.04 0.08 -0.01 0.02 -0.11 0.00 3 6 0.00 -0.08 0.02 0.03 0.07 -0.01 0.03 -0.05 -0.01 4 6 -0.03 0.09 0.00 0.06 -0.07 -0.01 0.03 0.06 -0.01 5 7 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 -0.04 0.00 6 6 0.08 -0.04 -0.01 -0.12 0.03 0.02 -0.06 -0.04 0.02 7 7 -0.01 0.05 0.00 -0.02 -0.03 0.01 -0.08 0.06 0.02 8 7 0.06 -0.14 -0.02 -0.08 0.18 0.03 0.00 0.02 0.00 9 16 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 10 8 -0.04 0.01 0.01 0.07 -0.02 -0.01 0.05 -0.02 -0.01 11 8 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.01 0.02 0.04 12 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 13 1 -0.01 0.03 -0.03 0.01 -0.04 0.04 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.02 15 1 0.00 -0.03 0.03 0.00 0.04 -0.03 0.00 -0.02 0.01 16 6 -0.06 0.10 0.03 0.09 -0.13 -0.03 0.04 0.00 0.00 17 1 0.04 -0.03 -0.03 -0.09 0.04 0.04 -0.10 -0.01 -0.01 18 1 0.01 0.08 -0.04 -0.05 -0.08 0.06 -0.11 0.12 0.03 19 1 -0.08 0.16 -0.02 0.12 -0.26 0.03 0.05 -0.20 -0.02 20 6 -0.04 0.16 0.01 0.04 -0.16 0.00 -0.01 0.11 0.02 21 6 -0.03 0.00 -0.02 0.03 0.00 0.01 -0.03 0.02 -0.01 22 6 -0.02 -0.06 -0.02 0.02 0.05 0.01 -0.02 -0.06 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 6 0.05 -0.04 0.01 -0.05 0.05 -0.01 0.02 -0.01 0.00 25 6 0.02 0.02 0.01 -0.02 -0.02 -0.02 0.00 -0.01 0.00 26 1 0.15 -0.11 0.03 -0.13 0.08 -0.02 0.12 -0.14 0.04 27 1 0.02 -0.16 -0.01 -0.01 0.19 0.02 0.03 0.02 0.01 28 9 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.09 -0.18 0.00 -0.06 0.14 0.01 0.13 -0.22 0.02 30 1 -0.09 -0.14 -0.02 0.08 0.16 0.03 -0.05 0.00 0.01 31 6 -0.02 0.00 -0.02 0.00 -0.02 0.01 -0.04 0.02 0.02 32 6 -0.05 0.03 0.01 -0.04 0.03 0.00 -0.01 -0.02 0.00 33 6 0.00 -0.11 -0.11 -0.01 -0.05 -0.06 0.02 0.00 0.00 34 1 -0.11 -0.07 -0.17 -0.07 -0.03 -0.10 0.04 0.00 0.01 35 8 0.00 0.08 0.07 0.00 0.04 0.03 0.00 0.00 0.00 36 1 -0.02 0.00 0.04 0.00 0.02 0.06 -0.01 -0.03 -0.04 37 6 0.16 0.04 -0.04 0.12 0.01 -0.03 -0.02 0.00 0.01 38 6 -0.12 0.01 0.25 -0.09 0.03 0.20 0.01 -0.01 -0.04 39 8 0.01 -0.08 -0.10 0.01 -0.07 -0.08 0.00 0.01 0.01 40 1 0.08 0.14 0.21 0.06 0.07 0.13 -0.01 0.00 -0.01 41 6 -0.03 0.06 -0.11 -0.03 0.03 -0.09 0.01 -0.01 0.02 42 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 43 8 0.03 0.01 0.04 0.02 0.00 0.03 0.00 0.00 -0.01 44 1 -0.02 0.01 -0.10 -0.02 0.01 -0.09 0.00 0.00 0.02 45 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.04 -0.12 -0.02 0.04 -0.07 0.01 -0.01 0.01 47 1 0.05 -0.02 -0.04 0.08 0.00 -0.04 -0.02 0.00 0.01 48 1 -0.14 0.00 0.27 -0.12 0.03 0.23 0.02 -0.01 -0.05 49 1 0.38 -0.03 -0.04 0.27 -0.02 0.01 -0.04 0.00 -0.01 50 1 -0.13 0.00 -0.07 -0.08 0.02 -0.08 -0.01 0.00 0.01 51 1 0.09 0.01 0.06 -0.07 -0.02 0.04 0.00 0.03 -0.05 52 1 0.13 0.00 0.01 -0.01 0.02 -0.04 -0.07 0.03 0.00 53 1 -0.01 -0.02 0.02 0.07 0.18 -0.06 0.26 0.53 0.01 54 6 0.00 0.03 -0.03 -0.02 -0.04 0.04 -0.04 -0.02 -0.02 55 1 0.00 -0.07 0.01 0.02 0.14 0.03 0.05 0.09 0.11 56 1 0.02 0.06 0.14 -0.01 -0.12 -0.25 0.08 -0.10 -0.10 57 1 -0.04 -0.10 -0.07 0.08 0.15 0.09 0.07 -0.05 -0.12 58 6 0.01 0.03 0.01 -0.03 -0.04 0.00 -0.09 -0.02 0.00 59 1 0.02 -0.07 0.07 0.01 0.10 -0.10 0.10 0.12 -0.11 60 1 -0.08 0.05 -0.11 0.16 -0.10 0.17 0.22 -0.14 0.15 61 1 -0.01 -0.05 -0.01 0.00 0.11 -0.04 -0.10 0.26 -0.23 94 95 96 A A A Frequencies -- 1129.0538 1132.0109 1133.4480 Red. masses -- 2.3596 2.2813 2.2140 Frc consts -- 1.7722 1.7224 1.6759 IR Inten -- 2.6336 70.9112 147.6100 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.26 -0.08 -0.03 -0.01 0.01 0.01 -0.02 2 6 -0.02 0.01 -0.07 0.00 -0.01 0.01 0.00 0.00 0.01 3 6 0.01 0.03 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.01 -0.01 5 7 -0.01 -0.01 0.00 -0.02 -0.04 0.01 -0.01 0.00 0.00 6 6 0.01 0.02 0.00 0.01 0.02 -0.01 -0.01 0.01 0.00 7 7 0.03 -0.01 0.00 0.05 0.04 -0.02 -0.01 -0.01 0.00 8 7 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.01 0.04 0.00 9 16 0.00 0.00 0.00 -0.07 0.00 -0.06 0.07 0.00 0.07 10 8 0.00 0.00 0.00 0.13 -0.05 -0.02 -0.13 0.05 0.02 11 8 0.00 0.00 0.00 -0.02 0.06 0.12 0.02 -0.06 -0.13 12 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.03 -0.01 -0.02 13 1 0.00 0.00 0.00 -0.01 0.03 -0.04 0.02 -0.04 0.05 14 1 0.00 0.01 0.00 -0.01 -0.09 0.06 0.02 0.10 -0.07 15 1 0.00 0.01 -0.01 -0.01 -0.10 0.06 0.01 0.12 -0.08 16 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.01 17 1 0.03 0.01 0.01 0.03 0.02 0.01 0.02 0.01 0.01 18 1 0.04 -0.07 -0.01 0.01 -0.03 -0.01 0.06 -0.10 0.00 19 1 0.00 0.05 0.02 -0.01 0.09 0.02 0.01 -0.01 0.02 20 6 0.01 -0.03 0.00 0.04 0.02 0.02 0.05 0.00 0.02 21 6 0.00 0.00 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 22 6 0.00 0.01 0.00 -0.02 -0.06 -0.02 -0.01 -0.06 -0.02 23 6 0.00 0.00 0.00 0.02 0.01 0.01 0.02 0.00 0.01 24 6 -0.01 0.02 0.00 -0.03 0.04 -0.01 -0.04 0.06 -0.01 25 6 0.00 -0.01 0.00 -0.01 -0.06 -0.01 -0.01 -0.07 -0.01 26 1 -0.01 -0.01 0.00 0.19 -0.29 0.05 0.21 -0.33 0.05 27 1 0.01 0.09 0.02 0.07 0.44 0.09 0.08 0.55 0.11 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.26 -0.36 0.05 0.27 -0.38 0.06 30 1 0.02 0.06 0.01 0.03 0.32 0.04 0.05 0.39 0.05 31 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 37 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 -0.01 -0.01 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 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 53 1 0.07 -0.18 0.42 -0.13 -0.25 -0.01 0.01 0.05 -0.03 54 6 0.05 0.01 -0.14 0.02 0.03 0.00 -0.01 -0.01 0.01 55 1 -0.07 -0.37 -0.22 -0.02 -0.07 -0.02 0.01 0.04 0.02 56 1 0.00 0.16 0.33 -0.02 0.08 0.13 0.00 -0.02 -0.04 57 1 -0.16 -0.28 -0.16 -0.05 -0.04 0.01 0.02 0.03 0.01 58 6 -0.09 0.00 -0.09 0.05 0.03 0.01 0.00 0.00 0.01 59 1 -0.15 0.23 -0.23 -0.03 -0.12 0.11 0.02 0.00 0.00 60 1 0.03 0.00 0.14 -0.16 0.10 -0.16 0.02 -0.01 0.01 61 1 -0.04 0.17 -0.05 0.03 -0.17 0.10 0.00 0.01 -0.01 97 98 99 A A A Frequencies -- 1153.0334 1158.8515 1162.3791 Red. masses -- 1.8959 2.2932 1.9675 Frc consts -- 1.4851 1.8145 1.5662 IR Inten -- 31.9352 22.6621 20.4121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 -0.01 -0.03 -0.01 0.03 0.03 -0.01 2 6 -0.01 0.07 -0.01 0.02 -0.08 0.01 -0.02 0.04 0.00 3 6 -0.06 0.01 0.03 0.05 0.01 -0.04 -0.07 -0.01 0.02 4 6 -0.06 -0.03 0.01 0.02 0.01 0.00 -0.05 -0.02 0.01 5 7 0.01 0.09 -0.01 -0.01 -0.05 0.01 0.01 0.07 -0.01 6 6 0.01 -0.01 0.00 -0.02 0.03 0.01 0.04 -0.02 -0.01 7 7 0.00 -0.07 0.01 -0.01 0.04 0.00 -0.01 -0.05 0.01 8 7 0.03 -0.09 -0.06 -0.02 0.03 -0.03 0.05 -0.08 0.04 9 16 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 10 8 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 11 8 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 0.02 0.03 12 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.04 0.03 0.00 0.01 -0.01 0.00 -0.02 0.01 15 1 0.00 -0.06 0.03 0.00 0.02 -0.02 0.00 -0.03 0.03 16 6 0.02 0.07 0.11 0.02 -0.02 0.06 -0.04 0.05 -0.10 17 1 0.05 -0.49 -0.16 0.11 -0.35 -0.09 -0.18 0.56 0.15 18 1 -0.20 0.55 -0.13 -0.04 0.23 -0.11 0.07 -0.36 0.18 19 1 -0.11 0.00 -0.22 -0.06 0.06 -0.13 0.10 -0.09 0.20 20 6 0.02 -0.06 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 21 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 26 1 0.04 -0.07 0.00 -0.01 0.02 0.00 0.05 -0.06 0.00 27 1 0.01 0.18 0.03 0.00 -0.03 0.00 0.01 0.05 0.01 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.08 -0.07 0.03 -0.03 0.04 -0.01 0.06 -0.08 0.01 30 1 0.06 0.20 0.01 -0.02 -0.06 0.00 0.02 0.09 0.00 31 6 0.04 -0.02 -0.03 -0.01 0.04 0.05 0.04 -0.01 -0.02 32 6 0.02 0.01 0.00 0.04 -0.02 -0.07 0.05 0.00 -0.03 33 6 -0.02 0.00 0.01 -0.01 0.08 0.16 -0.03 0.04 0.09 34 1 -0.02 0.00 0.00 -0.18 0.17 0.24 -0.14 0.09 0.12 35 8 0.00 0.00 0.00 -0.01 -0.08 -0.07 -0.01 -0.04 -0.04 36 1 0.01 0.02 0.03 0.03 0.01 0.03 0.03 0.03 0.04 37 6 0.00 0.00 0.00 0.01 -0.01 -0.06 0.00 0.00 -0.04 38 6 0.00 0.00 0.01 0.02 0.04 0.10 0.01 0.02 0.06 39 8 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.02 -0.02 40 1 0.00 -0.02 -0.01 -0.02 -0.17 -0.15 -0.01 -0.12 -0.11 41 6 0.00 0.00 0.00 -0.02 0.00 -0.04 -0.01 0.00 -0.02 42 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.03 0.02 -0.02 43 8 0.00 0.00 0.00 0.03 0.00 0.05 0.02 0.00 0.04 44 1 0.00 0.00 -0.01 -0.05 -0.01 -0.18 -0.03 0.00 -0.12 45 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 46 1 -0.01 0.00 0.00 -0.16 0.04 -0.05 -0.10 0.02 -0.03 47 1 0.01 0.00 0.00 0.25 0.00 0.02 0.17 0.00 0.02 48 1 -0.01 0.01 0.02 -0.13 0.12 0.21 -0.08 0.07 0.13 49 1 -0.01 0.00 0.00 -0.28 0.08 -0.06 -0.18 0.05 -0.04 50 1 0.03 0.00 0.01 0.20 0.03 -0.05 0.15 0.00 -0.01 51 1 0.06 0.00 0.02 -0.06 -0.08 -0.02 0.10 -0.03 0.01 52 1 0.14 -0.03 0.00 -0.26 0.04 -0.01 0.10 -0.01 0.00 53 1 0.04 0.06 0.02 -0.01 0.00 -0.03 0.04 0.08 -0.01 54 6 0.00 -0.03 0.01 -0.01 0.03 0.00 -0.01 -0.02 0.01 55 1 0.00 0.04 -0.04 0.01 -0.01 0.06 0.00 0.05 -0.01 56 1 -0.02 -0.06 -0.13 0.03 0.03 0.09 -0.01 -0.05 -0.10 57 1 0.03 0.08 0.06 -0.01 -0.06 -0.05 0.03 0.06 0.03 58 6 -0.02 -0.04 -0.01 0.01 0.03 0.01 -0.02 -0.02 0.00 59 1 -0.02 0.10 -0.10 0.04 -0.09 0.08 0.01 0.06 -0.06 60 1 0.10 -0.06 0.14 -0.07 0.04 -0.12 0.08 -0.05 0.09 61 1 0.01 0.09 0.00 -0.02 -0.06 -0.02 0.00 0.07 -0.02 100 101 102 A A A Frequencies -- 1190.5151 1195.4474 1203.3638 Red. masses -- 2.4123 1.1912 1.9666 Frc consts -- 2.0144 1.0030 1.6779 IR Inten -- 352.0126 45.9766 10.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.08 0.12 0.02 2 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 3 6 0.00 -0.02 0.01 0.01 0.01 0.00 -0.02 -0.10 0.02 4 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.06 0.00 -0.02 5 7 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 7 7 0.01 0.01 0.00 -0.01 0.00 0.00 0.04 0.04 -0.01 8 7 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.04 0.06 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 15 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 16 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.04 0.01 17 1 0.02 -0.04 -0.01 -0.03 0.02 0.00 0.03 -0.09 -0.02 18 1 0.01 0.00 -0.01 -0.02 0.02 0.02 0.00 0.03 -0.03 19 1 -0.01 0.02 -0.01 0.01 -0.04 0.00 -0.01 0.02 -0.03 20 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.09 0.01 21 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 -0.02 -0.01 -0.01 22 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 -0.02 -0.01 23 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.01 0.00 24 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.02 -0.01 0.01 25 6 -0.01 0.00 0.00 0.06 -0.02 0.02 0.00 0.01 0.00 26 1 -0.03 0.03 -0.01 0.30 -0.30 0.09 0.09 -0.08 0.02 27 1 -0.01 -0.06 -0.02 0.12 0.50 0.12 0.03 0.00 0.01 28 9 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 29 1 0.03 -0.04 0.01 -0.36 0.40 -0.09 -0.05 0.02 -0.02 30 1 0.00 0.01 0.01 -0.14 -0.42 -0.09 -0.08 -0.21 -0.03 31 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 32 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 33 6 0.01 -0.04 -0.05 -0.01 0.01 -0.01 0.03 -0.04 0.02 34 1 0.11 -0.11 -0.11 0.04 0.00 0.01 -0.14 -0.02 -0.09 35 8 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.02 0.01 36 1 -0.03 -0.03 -0.05 0.00 0.01 0.02 -0.04 -0.06 -0.09 37 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.01 0.01 0.00 38 6 0.03 -0.05 -0.06 0.00 0.00 0.00 0.02 0.00 0.01 39 8 0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 -0.15 -0.13 0.00 0.00 0.01 -0.02 -0.06 -0.07 41 6 -0.03 0.04 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 42 6 -0.17 -0.01 -0.09 -0.01 -0.01 0.00 0.02 0.04 0.01 43 8 0.07 0.01 0.19 0.00 0.00 0.01 -0.01 -0.01 -0.02 44 1 -0.21 -0.03 -0.66 -0.01 0.00 -0.04 0.03 0.00 0.08 45 8 0.03 0.00 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.01 46 1 0.22 -0.04 -0.01 0.06 -0.01 0.01 -0.30 0.04 -0.05 47 1 0.37 -0.10 0.18 -0.01 -0.01 0.01 0.11 0.01 0.00 48 1 0.20 -0.11 -0.08 0.04 -0.02 0.00 -0.21 0.06 -0.01 49 1 0.00 -0.02 -0.01 0.06 -0.01 0.03 -0.30 0.06 -0.14 50 1 0.02 -0.05 0.08 -0.02 0.00 -0.01 0.11 -0.03 0.05 51 1 0.04 0.03 0.00 -0.02 0.00 0.00 0.16 0.01 0.01 52 1 0.08 -0.01 0.00 -0.04 0.00 0.00 0.18 0.04 0.00 53 1 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.09 0.10 0.03 54 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.06 -0.07 0.01 55 1 -0.01 -0.01 -0.04 0.00 0.00 0.01 -0.07 -0.05 -0.28 56 1 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.15 0.00 -0.15 57 1 0.00 0.02 0.03 0.00 -0.01 -0.01 -0.03 0.17 0.23 58 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.07 -0.04 59 1 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.18 0.15 -0.15 60 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.01 0.02 0.20 61 1 0.02 0.00 0.03 -0.01 0.00 -0.01 0.15 -0.04 0.25 103 104 105 A A A Frequencies -- 1209.7463 1215.2685 1229.1610 Red. masses -- 1.5602 2.1001 2.2602 Frc consts -- 1.3453 1.8274 2.0119 IR Inten -- 23.0585 7.5940 34.0911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.06 0.00 -0.02 -0.02 0.07 0.00 2 6 0.02 -0.03 0.00 -0.07 0.05 0.01 0.00 -0.12 0.02 3 6 0.03 -0.02 -0.02 -0.10 -0.04 0.04 0.07 0.07 -0.04 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.08 0.00 0.02 5 7 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.02 -0.01 0.00 6 6 -0.01 0.00 0.01 0.04 -0.03 -0.02 0.02 0.07 -0.01 7 7 -0.01 0.02 0.00 0.02 -0.04 0.00 -0.11 -0.05 0.03 8 7 -0.01 -0.03 0.00 0.03 0.14 -0.01 0.14 0.03 -0.03 9 16 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 10 8 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 16 6 0.02 0.02 -0.01 -0.08 -0.10 0.04 -0.11 -0.02 0.02 17 1 -0.08 0.04 0.00 0.35 -0.17 -0.01 0.30 0.00 0.01 18 1 -0.05 0.04 0.04 0.24 -0.18 -0.18 0.26 -0.23 -0.14 19 1 0.03 -0.11 0.00 -0.13 0.48 0.00 -0.12 0.42 0.06 20 6 0.00 0.02 0.00 -0.01 0.07 0.01 0.00 -0.05 -0.01 21 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 22 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 25 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 26 1 -0.02 0.01 0.00 0.06 -0.05 0.01 0.01 -0.01 0.00 27 1 -0.01 -0.06 -0.01 0.01 -0.04 0.00 0.00 0.05 0.01 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.04 -0.05 0.01 -0.01 -0.03 -0.01 0.00 0.03 0.00 30 1 0.01 0.03 0.01 -0.05 -0.12 -0.02 0.04 0.10 0.01 31 6 -0.01 0.03 0.02 0.02 -0.02 -0.03 0.01 0.01 0.02 32 6 0.03 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.01 0.01 33 6 -0.03 0.09 0.01 -0.03 0.06 0.02 0.00 -0.04 -0.02 34 1 0.14 0.13 0.26 0.06 0.09 0.18 0.01 -0.09 -0.15 35 8 -0.01 -0.05 -0.02 -0.01 -0.03 -0.02 0.00 0.02 0.01 36 1 0.04 0.05 0.08 0.03 0.04 0.05 0.01 0.03 0.03 37 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 38 6 -0.03 0.02 0.00 -0.02 0.02 0.01 0.01 -0.02 -0.01 39 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 40 1 0.02 0.09 0.09 0.01 0.04 0.04 0.00 -0.01 -0.01 41 6 -0.01 0.03 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 42 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 43 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 45 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.41 -0.05 0.08 0.25 -0.03 0.05 -0.15 0.02 -0.04 47 1 -0.21 0.00 -0.03 -0.14 0.00 -0.03 0.08 0.00 0.02 48 1 0.26 -0.04 0.07 0.15 -0.01 0.07 -0.06 -0.02 -0.07 49 1 0.38 -0.07 0.19 0.20 -0.03 0.11 -0.07 0.01 -0.05 50 1 -0.12 0.06 -0.10 -0.03 0.03 -0.05 -0.01 -0.02 0.02 51 1 -0.09 -0.02 -0.04 0.15 0.01 -0.01 -0.24 -0.04 0.01 52 1 -0.16 -0.01 0.03 0.23 -0.01 0.01 -0.28 -0.02 -0.01 53 1 -0.06 0.15 0.00 0.05 -0.04 -0.01 0.04 0.36 -0.04 54 6 0.05 -0.04 0.00 -0.03 0.00 0.01 0.03 -0.03 0.00 55 1 -0.05 -0.05 -0.20 0.02 0.07 0.08 -0.02 -0.01 -0.13 56 1 -0.11 0.02 -0.07 0.04 -0.05 -0.04 -0.07 0.01 -0.04 57 1 -0.03 0.12 0.17 0.05 -0.01 -0.06 -0.01 0.10 0.12 58 6 0.04 -0.04 -0.03 -0.03 0.00 0.01 0.03 -0.03 -0.02 59 1 -0.14 0.09 -0.09 0.07 0.01 0.00 -0.09 0.08 -0.07 60 1 -0.03 0.03 0.12 0.06 -0.05 0.02 -0.02 0.02 0.08 61 1 0.12 -0.05 0.20 -0.05 0.08 -0.09 0.08 0.00 0.12 106 107 108 A A A Frequencies -- 1257.8387 1277.0962 1283.6001 Red. masses -- 1.1991 1.3111 4.8491 Frc consts -- 1.1178 1.2599 4.7073 IR Inten -- 21.6968 15.6339 26.9302 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 -0.08 -0.05 0.02 2 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.19 -0.05 -0.04 3 6 0.01 0.01 0.00 -0.05 -0.01 0.00 -0.13 0.15 0.05 4 6 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.19 -0.13 0.04 5 7 0.00 0.00 0.00 0.02 0.00 0.00 0.24 -0.09 -0.06 6 6 0.00 0.01 0.00 0.02 -0.01 0.00 0.07 0.14 -0.02 7 7 -0.01 0.00 0.00 0.02 0.00 0.00 -0.14 -0.05 0.04 8 7 0.01 0.00 0.00 -0.04 0.01 0.01 -0.12 0.06 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.07 -0.03 -0.01 17 1 0.01 0.00 0.00 -0.04 -0.01 0.00 -0.13 -0.02 0.00 18 1 0.01 -0.01 0.00 -0.04 0.03 0.02 -0.12 0.11 0.05 19 1 0.00 0.01 0.00 0.01 -0.03 -0.01 0.06 -0.16 -0.03 20 6 0.00 -0.01 0.00 -0.01 0.05 0.00 -0.05 0.11 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 23 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.08 0.00 24 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 0.00 0.02 25 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 26 1 0.00 0.00 0.00 0.04 -0.04 0.01 0.24 -0.29 0.05 27 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.14 -0.02 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 29 1 0.00 0.01 0.00 0.03 -0.05 0.00 0.10 -0.14 0.02 30 1 0.00 0.01 0.00 -0.02 -0.06 -0.01 -0.03 -0.18 -0.03 31 6 -0.01 -0.01 0.00 0.04 0.00 -0.01 0.02 -0.06 -0.05 32 6 -0.02 0.01 0.00 0.07 0.00 0.03 -0.01 0.02 0.01 33 6 0.03 -0.04 0.00 -0.06 -0.03 0.01 0.00 0.01 0.00 34 1 -0.11 -0.07 -0.20 0.47 -0.34 -0.24 -0.07 0.07 0.06 35 8 0.00 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 36 1 -0.03 -0.05 -0.07 0.10 0.25 0.30 -0.02 -0.06 -0.06 37 6 0.00 0.00 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 38 6 0.00 0.09 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 39 8 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 -0.19 -0.21 -0.01 -0.11 -0.10 0.00 0.03 0.02 41 6 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 42 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 44 1 -0.02 0.00 -0.04 0.05 0.01 0.12 0.00 0.00 -0.01 45 8 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 46 1 0.54 -0.08 0.22 0.01 0.01 -0.01 -0.01 0.00 -0.01 47 1 -0.38 0.04 -0.10 0.10 -0.02 0.03 0.01 0.00 0.00 48 1 -0.24 0.27 0.31 0.03 0.01 0.10 0.04 -0.02 -0.02 49 1 -0.21 0.04 -0.08 0.01 0.01 -0.05 0.02 0.00 0.03 50 1 0.21 -0.02 0.07 0.27 -0.07 0.12 -0.02 0.00 -0.01 51 1 0.03 0.01 0.01 -0.27 0.00 -0.02 0.31 0.04 0.04 52 1 0.03 0.01 -0.01 -0.40 -0.10 -0.01 0.38 0.00 -0.02 53 1 0.00 0.02 0.00 -0.01 -0.03 -0.01 -0.03 0.12 0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 55 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.09 -0.07 56 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.08 0.07 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.04 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.06 0.05 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.07 -0.06 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.11 0.07 109 110 111 A A A Frequencies -- 1287.5030 1293.1406 1317.5583 Red. masses -- 3.8310 1.3836 1.3530 Frc consts -- 3.7416 1.3631 1.3839 IR Inten -- 137.0066 6.6188 18.9836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.04 -0.03 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 4 6 0.03 0.01 0.00 0.00 0.04 0.00 0.00 0.03 0.00 5 7 -0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.02 0.00 -0.03 0.01 0.01 -0.02 0.00 0.00 7 7 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 8 7 0.03 -0.01 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 9 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 10 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 1 0.03 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.00 18 1 0.03 -0.02 -0.01 0.03 -0.03 -0.01 0.02 -0.02 -0.01 19 1 -0.01 0.03 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 20 6 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.01 -0.02 0.00 21 6 0.09 -0.07 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 22 6 -0.04 0.09 0.00 0.00 0.02 0.00 0.00 0.01 0.00 23 6 -0.10 0.36 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 24 6 0.00 0.12 0.02 -0.01 0.02 0.00 -0.01 0.00 0.00 25 6 -0.03 -0.12 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 26 1 0.25 -0.46 0.05 -0.02 0.00 0.00 -0.03 0.02 -0.01 27 1 -0.09 -0.16 -0.06 -0.01 0.02 0.00 -0.01 0.01 0.00 28 9 0.04 -0.17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.16 -0.10 0.04 -0.01 0.03 0.00 -0.01 0.02 0.00 30 1 -0.03 -0.57 -0.07 0.01 0.01 0.00 0.00 0.01 0.00 31 6 0.00 0.02 0.02 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 32 6 0.00 0.00 -0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.02 33 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.02 0.01 34 1 -0.08 0.02 -0.02 0.28 -0.05 0.12 0.47 -0.12 0.15 35 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 36 1 0.00 0.00 0.00 -0.04 -0.09 -0.12 0.04 0.08 0.10 37 6 0.01 0.00 0.01 -0.06 0.01 -0.03 -0.01 0.04 -0.03 38 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 0.00 0.01 0.01 -0.02 -0.08 -0.10 0.01 0.04 0.06 41 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.08 -0.02 0.04 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 0.01 0.03 43 8 0.00 0.00 0.01 0.02 0.00 -0.04 -0.04 0.00 0.03 44 1 -0.02 0.00 -0.06 0.13 0.03 0.33 -0.18 -0.03 -0.45 45 8 0.00 0.00 -0.01 -0.01 0.00 0.04 0.00 0.00 -0.04 46 1 -0.01 0.00 0.01 0.08 0.00 -0.03 -0.28 0.04 -0.06 47 1 -0.05 0.01 -0.01 0.30 -0.05 0.09 -0.37 0.07 -0.12 48 1 -0.07 0.01 -0.03 0.32 -0.03 0.20 -0.18 0.04 -0.01 49 1 -0.01 0.00 -0.01 0.05 0.00 0.03 0.06 0.01 -0.06 50 1 -0.09 0.02 -0.03 0.43 -0.08 0.15 0.14 -0.03 0.06 51 1 -0.13 -0.03 -0.01 0.40 0.08 -0.01 0.37 0.08 -0.01 52 1 -0.10 0.01 0.01 0.23 0.04 0.00 0.06 -0.02 -0.01 53 1 0.00 -0.07 0.00 0.01 0.04 0.02 0.01 0.05 0.02 54 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 1 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 56 1 0.01 -0.02 -0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 57 1 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 60 1 0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 1 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 112 113 114 A A A Frequencies -- 1330.5452 1334.3712 1341.9611 Red. masses -- 3.2357 1.9589 1.2261 Frc consts -- 3.3750 2.0551 1.3010 IR Inten -- 96.7557 75.3032 26.3073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 2 6 -0.01 0.02 0.00 0.02 0.04 -0.01 0.00 0.01 0.00 3 6 0.07 -0.02 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 4 6 -0.01 0.02 0.01 0.01 -0.05 0.01 0.00 -0.02 0.00 5 7 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.04 -0.05 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 7 7 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 9 16 -0.10 0.08 0.10 0.06 -0.05 -0.06 0.00 0.00 -0.01 10 8 0.15 -0.07 -0.04 -0.09 0.04 0.02 -0.01 0.00 0.00 11 8 0.03 -0.08 -0.15 -0.02 0.05 0.09 0.00 0.00 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 13 1 -0.05 0.04 0.07 0.04 -0.03 -0.04 0.00 0.00 0.00 14 1 -0.06 0.04 -0.06 0.05 -0.03 0.04 0.00 -0.01 0.00 15 1 0.03 -0.02 0.11 -0.02 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.04 0.02 0.04 -0.02 -0.01 0.00 0.00 0.00 18 1 -0.08 0.04 0.03 0.06 -0.03 -0.03 0.00 0.01 0.00 19 1 0.00 0.11 0.02 0.00 -0.05 -0.01 0.00 0.00 0.00 20 6 -0.12 -0.04 -0.05 -0.10 0.02 -0.03 -0.02 0.01 -0.01 21 6 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 22 6 0.04 -0.05 0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 23 6 0.04 0.01 0.02 0.08 0.01 0.03 -0.01 -0.01 -0.01 24 6 0.01 0.06 0.01 0.01 0.04 0.01 0.01 0.00 0.00 25 6 0.01 0.00 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 26 1 0.32 -0.36 0.08 0.37 -0.42 0.09 0.01 -0.01 0.00 27 1 -0.09 -0.32 -0.09 -0.10 -0.39 -0.10 0.01 0.00 0.00 28 9 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.26 0.27 -0.05 -0.26 0.24 -0.06 0.01 -0.02 0.00 30 1 0.14 0.48 0.09 0.11 0.46 0.10 0.00 -0.02 0.00 31 6 -0.02 0.01 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 32 6 -0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 34 1 0.04 0.02 0.07 0.03 -0.01 0.01 -0.19 -0.03 -0.19 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 36 1 -0.02 -0.05 -0.05 0.00 0.00 0.00 -0.05 -0.12 -0.11 37 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.06 -0.01 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 40 1 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.05 0.33 0.34 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 42 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.03 43 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 44 1 -0.02 0.00 -0.06 0.00 0.00 0.01 -0.08 -0.01 -0.20 45 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 46 1 -0.05 0.01 -0.02 0.00 0.00 0.00 -0.08 0.02 -0.05 47 1 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.09 0.03 -0.04 48 1 0.01 0.01 0.03 -0.05 0.01 0.01 0.57 -0.08 0.06 49 1 0.02 0.00 0.00 0.03 0.00 -0.01 -0.26 0.04 0.08 50 1 0.08 -0.01 0.03 -0.01 0.00 0.00 0.37 -0.04 0.06 51 1 0.06 0.02 -0.01 -0.07 -0.01 -0.02 -0.09 -0.01 0.01 52 1 -0.09 0.00 0.00 0.04 0.04 0.01 -0.12 -0.02 -0.01 53 1 0.00 -0.07 0.02 -0.03 -0.18 0.01 -0.01 -0.05 -0.01 54 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 56 1 0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.01 -0.01 57 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.01 58 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 61 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 115 116 117 A A A Frequencies -- 1345.3700 1347.5680 1357.0393 Red. masses -- 4.0351 1.4688 1.5863 Frc consts -- 4.3032 1.5715 1.7211 IR Inten -- 21.9959 8.2881 86.9226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.03 0.04 0.01 2 6 -0.04 -0.07 0.02 -0.01 0.00 0.00 0.01 0.03 -0.01 3 6 -0.10 0.03 0.03 0.00 -0.01 -0.01 0.05 -0.01 -0.02 4 6 0.02 0.06 -0.02 0.01 0.00 0.00 -0.01 -0.08 0.00 5 7 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.01 -0.02 0.00 0.01 0.03 0.00 7 7 0.04 0.00 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.01 8 7 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 9 16 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 10 8 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 11 8 0.00 -0.01 -0.02 0.00 0.01 0.02 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 1 0.00 0.00 0.01 0.02 -0.01 0.00 -0.02 0.02 -0.02 14 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 15 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.02 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 20 6 0.22 0.00 0.09 -0.06 -0.01 -0.02 0.05 0.06 0.02 21 6 -0.08 -0.17 -0.05 0.02 0.04 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.07 -0.03 0.03 -0.02 0.01 -0.04 0.02 -0.01 23 6 0.24 0.09 0.11 -0.05 -0.01 -0.02 0.03 0.00 0.01 24 6 -0.08 -0.08 -0.05 0.02 0.03 0.01 0.00 -0.05 -0.01 25 6 -0.14 0.07 -0.05 0.03 -0.02 0.01 -0.04 0.04 -0.01 26 1 0.07 -0.18 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 27 1 -0.13 -0.20 -0.08 0.01 0.01 0.01 0.02 0.02 0.01 28 9 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.22 0.20 -0.06 0.02 -0.01 0.01 0.06 -0.09 0.01 30 1 0.03 0.27 0.05 0.01 -0.01 0.00 -0.03 -0.08 -0.02 31 6 0.03 -0.06 -0.06 0.00 -0.07 -0.07 0.02 0.00 0.00 32 6 0.02 0.06 0.04 0.00 0.09 0.08 -0.01 0.03 0.03 33 6 0.00 0.00 0.02 0.01 0.00 0.00 0.02 -0.02 -0.05 34 1 -0.14 0.00 -0.11 -0.11 0.10 0.10 -0.18 0.20 0.28 35 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.02 36 1 0.01 0.02 0.05 -0.01 -0.03 -0.02 -0.10 -0.23 -0.29 37 6 0.02 -0.03 0.01 0.02 -0.01 0.01 -0.08 0.04 -0.02 38 6 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.03 0.00 39 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 40 1 0.02 0.13 0.14 0.00 0.02 0.03 -0.04 -0.17 -0.20 41 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 42 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 43 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 44 1 0.02 0.00 0.04 0.04 0.01 0.08 -0.04 -0.01 -0.09 45 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 46 1 0.08 -0.01 0.02 0.08 -0.01 0.03 -0.17 0.03 -0.06 47 1 0.03 0.00 0.01 0.04 -0.01 0.01 -0.05 0.01 -0.01 48 1 0.15 -0.04 -0.07 -0.03 -0.01 -0.06 -0.11 0.05 0.17 49 1 -0.19 0.03 0.00 -0.10 0.01 -0.03 0.38 -0.06 0.09 50 1 -0.09 0.02 -0.05 -0.14 0.03 -0.05 0.24 -0.06 0.13 51 1 0.30 0.07 0.07 0.55 0.16 0.10 -0.07 0.02 0.03 52 1 -0.27 -0.13 -0.06 -0.69 -0.21 -0.10 -0.31 -0.06 -0.02 53 1 0.06 0.30 -0.01 0.02 -0.02 0.05 -0.08 -0.31 -0.07 54 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 55 1 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.05 0.04 56 1 -0.02 0.03 0.05 -0.01 0.00 0.00 0.02 -0.04 -0.05 57 1 -0.03 0.01 0.04 0.00 0.01 0.01 0.04 0.01 -0.04 58 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 59 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.02 60 1 -0.03 0.02 -0.03 0.01 -0.01 0.00 0.02 -0.02 0.03 61 1 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.05 0.00 118 119 120 A A A Frequencies -- 1363.4714 1367.1361 1373.2393 Red. masses -- 1.7600 1.3361 1.3508 Frc consts -- 1.9277 1.4713 1.5008 IR Inten -- 31.6834 19.8300 5.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.01 0.03 0.00 -0.06 -0.03 -0.12 2 6 0.06 0.06 -0.03 0.02 0.02 -0.01 0.01 0.04 0.00 3 6 0.10 -0.03 -0.02 0.06 -0.02 -0.01 0.03 -0.01 -0.01 4 6 -0.02 -0.08 0.01 -0.02 -0.03 0.00 0.00 -0.04 0.00 5 7 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 -0.04 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 7 7 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.01 -0.01 0.01 8 7 0.05 -0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 9 16 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.02 -0.05 0.05 -0.03 0.08 -0.09 0.00 0.00 0.00 13 1 -0.19 0.15 -0.22 0.29 -0.23 0.39 0.01 -0.01 0.02 14 1 -0.12 0.24 -0.14 0.17 -0.41 0.22 0.00 -0.02 0.01 15 1 0.05 0.20 -0.25 -0.07 -0.32 0.44 0.00 -0.01 0.02 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 20 6 0.03 0.05 0.01 0.02 0.02 0.01 0.01 0.02 0.00 21 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 -0.03 0.02 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 23 6 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 24 6 0.00 -0.04 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 25 6 -0.02 0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 26 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 27 1 0.02 0.03 0.02 0.01 0.04 0.01 0.01 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.07 -0.09 0.01 0.04 -0.04 0.01 0.02 -0.03 0.00 30 1 -0.02 -0.08 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 31 6 -0.05 0.01 0.01 -0.03 0.01 0.01 0.00 0.01 0.01 32 6 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 33 6 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.21 -0.10 -0.03 0.11 -0.04 0.02 -0.03 0.00 -0.02 35 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.05 0.11 0.15 0.02 0.04 0.06 0.00 -0.01 -0.01 37 6 0.07 -0.02 0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 38 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 0.12 0.14 0.01 0.05 0.06 0.00 -0.01 -0.01 41 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.04 0.01 0.08 0.01 0.00 0.03 0.00 0.00 -0.01 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.13 -0.02 0.05 0.05 -0.01 0.02 -0.01 0.00 -0.01 47 1 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.04 -0.02 -0.11 0.01 0.00 -0.04 0.00 0.00 0.01 49 1 -0.34 0.06 -0.12 -0.15 0.03 -0.06 0.03 -0.01 0.02 50 1 -0.18 0.05 -0.09 -0.07 0.02 -0.03 0.01 0.00 0.01 51 1 0.18 0.04 -0.02 0.07 0.01 -0.01 -0.05 0.01 -0.02 52 1 0.00 0.03 0.00 0.01 0.02 0.00 -0.04 0.01 0.00 53 1 -0.08 -0.44 0.01 -0.05 -0.22 -0.03 0.36 0.09 0.83 54 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.06 0.00 0.00 55 1 -0.01 0.04 0.01 0.00 0.03 0.01 -0.01 -0.06 -0.11 56 1 0.01 -0.05 -0.08 0.01 -0.03 -0.04 -0.09 0.09 0.06 57 1 0.04 -0.01 -0.05 0.03 0.00 -0.03 -0.06 0.05 0.13 58 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.04 0.02 0.04 59 1 0.04 0.01 -0.01 0.02 0.01 -0.01 0.13 -0.08 0.08 60 1 0.04 -0.03 0.04 0.01 -0.01 0.02 0.13 -0.09 -0.02 61 1 -0.01 0.04 0.00 0.00 0.03 0.00 -0.08 -0.01 -0.07 121 122 123 A A A Frequencies -- 1392.0691 1406.1540 1412.7918 Red. masses -- 1.3355 2.5212 1.2688 Frc consts -- 1.5248 2.9372 1.4920 IR Inten -- 23.9649 37.3289 8.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.05 -0.16 0.06 0.00 0.01 0.00 2 6 -0.03 0.00 0.01 0.11 0.17 -0.04 0.00 -0.01 0.00 3 6 -0.02 0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 5 7 -0.01 0.01 0.00 0.01 0.06 0.00 0.01 -0.01 0.00 6 6 0.03 0.00 -0.01 -0.11 -0.12 0.03 0.00 0.00 0.00 7 7 0.01 -0.01 0.00 -0.04 0.02 0.01 0.00 0.00 0.00 8 7 -0.02 0.00 0.00 0.07 0.02 -0.01 0.00 0.00 0.00 9 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.01 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 14 1 0.00 0.02 -0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 15 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 17 1 -0.03 0.01 0.00 0.15 -0.03 -0.01 0.00 0.00 0.00 18 1 -0.03 0.02 0.01 0.14 -0.09 -0.08 0.01 -0.01 0.00 19 1 0.00 0.02 -0.01 -0.02 -0.08 0.02 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 31 6 0.03 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.00 0.00 33 6 -0.05 -0.06 -0.11 0.00 -0.01 -0.01 -0.02 0.02 0.01 34 1 0.25 0.17 0.71 -0.05 0.03 0.04 0.03 -0.04 -0.09 35 8 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.07 -0.07 -0.01 -0.02 -0.02 0.00 0.00 0.02 37 6 0.06 0.02 0.03 0.00 0.00 0.00 0.04 0.00 0.03 38 6 0.01 0.02 -0.02 0.00 0.00 -0.01 -0.03 -0.05 -0.12 39 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 40 1 0.02 0.10 0.10 0.00 0.00 0.00 0.00 0.05 0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 42 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 43 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.02 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.03 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 1 0.04 -0.01 0.00 -0.02 0.00 -0.02 -0.20 0.02 -0.17 47 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.13 0.01 0.06 48 1 0.03 0.05 0.08 0.02 0.02 0.06 0.15 0.23 0.83 49 1 -0.40 0.06 -0.26 0.00 0.00 0.00 0.02 -0.03 -0.07 50 1 0.07 0.01 0.04 0.00 0.00 0.00 -0.29 0.09 -0.11 51 1 -0.24 -0.04 0.00 -0.05 0.00 0.01 0.04 0.01 0.00 52 1 0.01 0.00 0.02 -0.16 -0.03 0.00 -0.01 -0.01 0.00 53 1 0.03 0.13 0.01 -0.02 0.58 -0.28 0.00 -0.05 0.01 54 6 0.00 0.00 -0.01 0.02 0.07 0.03 0.00 0.00 0.00 55 1 0.02 0.00 0.02 -0.11 -0.30 -0.10 0.00 0.01 0.00 56 1 0.00 0.02 0.04 0.08 -0.04 -0.18 0.00 0.00 0.00 57 1 -0.02 0.02 0.03 -0.08 -0.25 -0.11 0.00 0.01 0.00 58 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.00 0.00 0.00 59 1 -0.01 0.00 0.00 -0.11 -0.12 0.08 0.01 0.00 0.00 60 1 -0.01 0.00 -0.01 0.03 0.04 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.01 -0.23 0.09 0.00 0.01 0.00 124 125 126 A A A Frequencies -- 1418.8119 1422.0443 1426.7294 Red. masses -- 1.3901 2.3106 2.2479 Frc consts -- 1.6488 2.7529 2.6960 IR Inten -- 44.1481 77.2989 180.2597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 0.07 -0.03 0.00 -0.02 0.01 2 6 -0.05 0.00 0.02 0.09 -0.03 -0.02 -0.02 0.01 0.00 3 6 0.03 0.03 -0.01 -0.09 -0.08 0.02 0.03 0.01 -0.01 4 6 0.03 -0.05 -0.01 -0.08 0.16 0.01 0.01 -0.03 0.00 5 7 -0.04 0.01 0.01 0.11 -0.04 -0.02 -0.02 0.01 0.01 6 6 0.05 0.03 -0.01 -0.08 -0.05 0.02 0.04 0.00 -0.01 7 7 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.01 -0.01 0.00 8 7 -0.02 -0.01 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 14 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 17 1 -0.06 0.03 0.02 0.09 -0.06 -0.03 -0.04 0.03 0.02 18 1 -0.07 0.05 0.02 0.12 -0.09 -0.04 -0.05 0.04 0.01 19 1 0.01 0.08 0.00 -0.01 -0.14 0.00 0.00 0.07 0.00 20 6 -0.01 0.02 0.00 0.02 -0.06 0.00 0.00 0.01 0.00 21 6 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 25 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 26 1 0.02 -0.02 0.00 -0.06 0.06 -0.01 0.01 -0.01 0.00 27 1 0.00 -0.03 0.00 0.00 0.08 0.01 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.02 0.00 -0.04 0.07 0.00 0.01 -0.02 0.00 30 1 -0.01 -0.02 0.00 0.02 0.08 0.01 0.00 -0.01 0.00 31 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 32 6 -0.02 -0.01 0.00 0.04 0.02 0.01 -0.02 0.00 0.00 33 6 0.00 0.01 0.01 0.01 -0.03 -0.03 0.02 -0.01 -0.01 34 1 0.04 -0.03 -0.05 -0.10 0.10 0.18 -0.03 0.05 0.07 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 36 1 0.00 -0.01 -0.01 0.02 0.05 0.06 0.04 0.10 0.11 37 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 0.03 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 39 8 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 40 1 0.00 0.01 0.01 -0.01 -0.06 -0.06 -0.04 -0.21 -0.26 41 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.13 0.02 -0.07 42 6 -0.01 0.00 0.00 0.04 0.00 0.02 0.23 0.01 0.12 43 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 -0.02 44 1 0.00 0.00 0.01 -0.04 0.00 -0.09 -0.20 -0.02 -0.44 45 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 46 1 0.00 0.00 -0.01 0.03 0.02 0.07 0.14 0.07 0.33 47 1 0.00 0.01 0.00 0.05 -0.05 0.05 0.34 -0.28 0.29 48 1 -0.01 0.01 0.02 0.06 -0.03 -0.04 0.14 -0.07 -0.05 49 1 0.01 0.00 0.01 -0.05 0.00 -0.05 -0.12 0.00 -0.10 50 1 -0.03 0.00 -0.01 0.06 0.00 0.02 -0.11 0.06 -0.06 51 1 0.05 0.00 0.00 -0.22 -0.01 0.00 0.06 0.01 0.01 52 1 0.03 0.01 0.00 -0.08 -0.03 0.01 0.02 0.01 -0.01 53 1 0.05 0.14 0.03 -0.03 -0.49 0.23 0.01 0.11 -0.05 54 6 0.02 0.05 0.07 0.00 0.03 0.07 0.00 0.00 -0.01 55 1 -0.18 -0.20 -0.26 -0.16 -0.12 -0.23 0.02 0.01 0.04 56 1 0.03 -0.08 -0.35 0.01 -0.09 -0.32 0.00 0.01 0.05 57 1 0.04 -0.28 -0.19 0.07 -0.21 -0.17 -0.01 0.03 0.02 58 6 0.05 -0.05 0.07 0.00 -0.03 0.04 0.00 0.00 -0.01 59 1 -0.20 0.30 -0.14 -0.01 0.12 -0.06 -0.01 -0.02 0.01 60 1 -0.33 0.09 -0.26 -0.08 0.00 -0.07 0.01 0.00 0.01 61 1 -0.06 0.20 -0.37 -0.03 0.12 -0.14 0.01 -0.02 0.02 127 128 129 A A A Frequencies -- 1433.9781 1443.4564 1455.2748 Red. masses -- 3.2139 1.4586 2.8118 Frc consts -- 3.8937 1.7905 3.5086 IR Inten -- 291.9857 13.9216 33.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 2 6 0.00 0.03 0.00 0.03 0.04 -0.01 0.08 0.06 -0.03 3 6 0.09 -0.09 -0.02 0.01 -0.03 0.00 0.03 -0.07 0.00 4 6 -0.12 0.13 0.03 -0.03 0.01 0.01 -0.06 0.02 0.00 5 7 0.01 0.04 0.00 0.02 0.01 -0.01 0.00 0.03 0.00 6 6 0.23 -0.12 -0.05 -0.02 -0.06 0.01 0.05 -0.04 -0.01 7 7 -0.08 0.01 0.02 0.00 0.02 0.00 -0.08 -0.01 0.02 8 7 -0.11 0.06 0.02 0.00 0.02 0.00 -0.01 0.02 0.00 9 16 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 10 8 -0.02 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.08 -0.05 -0.22 0.01 -0.01 -0.02 0.05 -0.03 -0.08 14 1 0.08 0.17 -0.06 0.01 0.02 -0.01 0.04 0.06 -0.02 15 1 -0.04 -0.03 -0.10 0.00 -0.01 -0.01 -0.02 -0.03 -0.02 16 6 0.05 -0.09 -0.01 -0.01 0.01 0.00 0.01 -0.04 0.00 17 1 -0.20 0.16 0.10 0.06 -0.03 -0.01 -0.04 0.11 0.06 18 1 -0.31 0.25 0.05 0.08 -0.04 -0.04 -0.12 0.12 -0.01 19 1 0.01 0.45 0.00 -0.01 -0.10 -0.01 0.00 0.20 0.02 20 6 0.00 -0.07 -0.02 -0.03 -0.02 -0.02 0.13 0.02 0.05 21 6 0.02 -0.09 0.00 0.02 -0.05 0.00 -0.07 0.12 -0.01 22 6 -0.02 0.09 0.01 -0.02 0.05 0.00 0.03 -0.15 -0.01 23 6 -0.01 0.02 0.00 -0.02 0.00 -0.01 0.09 0.02 0.04 24 6 -0.01 -0.08 -0.02 0.01 -0.06 0.00 -0.05 0.15 0.00 25 6 0.01 0.04 0.01 0.00 0.05 0.01 0.01 -0.15 -0.02 26 1 0.03 0.02 0.01 0.09 -0.05 0.03 -0.33 0.21 -0.11 27 1 0.06 0.22 0.06 0.06 0.11 0.04 -0.17 -0.26 -0.11 28 9 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 0.11 -0.04 0.04 0.10 -0.06 0.03 -0.29 0.18 -0.09 30 1 0.10 0.19 0.05 0.06 0.09 0.03 -0.18 -0.24 -0.10 31 6 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.02 0.01 0.00 32 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.02 -0.04 -0.07 -0.01 0.00 0.00 -0.04 0.02 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 0.01 0.01 0.01 0.00 0.00 0.01 0.02 0.05 0.06 37 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.05 -0.05 41 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 42 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 43 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.02 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.03 0.01 -0.01 47 1 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.05 0.01 -0.02 48 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.02 -0.01 49 1 0.03 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.01 51 1 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 52 1 -0.05 0.02 0.02 -0.02 0.00 0.00 -0.05 0.00 0.01 53 1 -0.01 0.05 -0.05 -0.01 0.05 -0.01 -0.02 -0.01 -0.01 54 6 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.00 -0.02 -0.04 55 1 -0.05 -0.08 -0.05 0.19 0.19 0.26 0.10 0.07 0.15 56 1 0.03 -0.03 -0.09 -0.06 0.10 0.36 -0.02 0.05 0.17 57 1 0.00 -0.08 -0.05 -0.07 0.27 0.21 -0.06 0.13 0.11 58 6 -0.02 0.02 -0.03 0.05 -0.05 0.06 0.03 -0.02 0.03 59 1 0.06 -0.12 0.06 -0.22 0.27 -0.13 -0.12 0.12 -0.05 60 1 0.13 -0.03 0.09 -0.33 0.10 -0.22 -0.15 0.05 -0.10 61 1 0.02 -0.10 0.15 -0.05 0.19 -0.36 -0.03 0.07 -0.18 130 131 132 A A A Frequencies -- 1460.2443 1476.7616 1477.3427 Red. masses -- 1.6598 1.0800 1.1411 Frc consts -- 2.0852 1.3877 1.4674 IR Inten -- 40.2122 23.0578 20.8225 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 5 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 13 1 0.01 0.00 -0.01 -0.32 0.24 0.49 0.14 -0.10 -0.21 14 1 0.00 0.01 0.00 -0.42 -0.37 0.11 0.18 0.16 -0.05 15 1 0.00 -0.01 0.00 0.09 0.24 -0.18 -0.04 -0.10 0.08 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 17 1 0.01 0.00 0.00 -0.04 0.04 0.02 0.01 -0.01 -0.01 18 1 0.01 -0.01 -0.01 -0.08 0.05 0.02 0.02 -0.01 -0.01 19 1 0.00 -0.02 0.00 0.01 0.11 0.02 0.00 -0.03 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 31 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 32 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 6 -0.05 0.02 0.01 0.02 -0.01 -0.01 0.03 -0.01 -0.01 34 1 0.13 -0.08 -0.05 -0.04 0.03 0.03 -0.06 0.05 0.06 35 8 0.02 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 36 1 -0.08 -0.18 -0.21 0.03 0.06 0.08 0.05 0.11 0.13 37 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 38 6 0.17 -0.02 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.00 39 8 -0.05 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.05 0.37 0.38 0.00 -0.02 -0.02 -0.01 -0.09 -0.08 41 6 -0.11 0.00 -0.01 -0.02 -0.01 0.03 -0.04 -0.02 0.06 42 6 0.05 0.00 0.03 0.01 0.00 0.00 0.04 0.00 0.01 43 8 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 -0.04 0.00 -0.10 -0.01 0.00 -0.03 -0.03 -0.01 -0.07 45 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 0.24 -0.10 -0.05 0.08 -0.10 -0.21 0.19 -0.25 -0.51 47 1 0.32 0.07 0.02 0.09 0.20 -0.12 0.21 0.49 -0.30 48 1 -0.49 0.19 0.08 0.01 -0.01 -0.01 0.06 -0.04 -0.04 49 1 0.09 0.05 0.18 -0.01 0.01 0.02 -0.04 0.04 0.06 50 1 -0.03 -0.13 0.10 0.00 -0.03 0.02 -0.02 -0.07 0.05 51 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 52 1 -0.04 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 56 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 60 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 61 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 133 134 135 A A A Frequencies -- 1487.1574 1488.7686 1496.3673 Red. masses -- 1.3708 1.4490 1.2152 Frc consts -- 1.7863 1.8922 1.6032 IR Inten -- 72.0271 163.5544 66.7883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 -0.05 0.00 0.01 -0.01 0.00 0.00 4 6 0.03 -0.01 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.01 -0.12 0.02 0.03 -0.01 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.03 -0.02 -0.01 0.06 -0.04 -0.02 0.01 0.00 0.00 9 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.02 -0.02 -0.05 0.01 -0.01 -0.05 -0.01 0.00 0.00 14 1 0.08 0.02 0.00 0.13 0.02 0.01 0.01 0.00 0.00 15 1 0.00 0.01 0.06 0.02 0.04 0.11 0.01 0.01 0.01 16 6 0.01 -0.03 -0.01 0.02 -0.07 -0.03 0.00 -0.01 0.00 17 1 -0.03 0.11 0.06 -0.08 0.26 0.13 0.00 0.02 0.01 18 1 -0.16 0.13 0.02 -0.42 0.31 0.06 -0.04 0.03 0.01 19 1 0.02 0.22 0.07 0.05 0.57 0.18 0.01 0.06 0.03 20 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 24 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 26 1 0.03 -0.02 0.01 0.04 -0.03 0.02 0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 30 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 31 6 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 32 6 -0.01 0.01 0.01 0.02 0.00 0.00 0.01 -0.01 0.00 33 6 0.09 -0.04 -0.02 -0.03 0.01 0.00 -0.08 0.03 0.03 34 1 -0.19 0.12 0.08 0.05 -0.03 0.00 0.14 -0.13 -0.13 35 8 -0.04 -0.01 -0.01 0.01 0.00 0.01 0.04 0.01 0.01 36 1 0.12 0.30 0.39 -0.04 -0.11 -0.14 -0.12 -0.29 -0.35 37 6 -0.08 0.00 0.04 0.03 0.00 -0.02 0.00 -0.03 0.06 38 6 0.06 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.03 39 8 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 40 1 0.04 0.18 0.21 -0.01 -0.06 -0.07 -0.02 -0.07 -0.10 41 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 45 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 0.01 0.01 0.03 -0.01 0.01 0.02 0.07 -0.07 -0.13 47 1 0.04 -0.04 0.04 -0.02 -0.02 0.01 0.05 0.14 -0.10 48 1 -0.13 0.07 0.07 0.04 -0.02 -0.01 0.03 -0.06 -0.13 49 1 0.20 -0.20 -0.35 -0.10 0.11 0.21 0.10 -0.22 -0.47 50 1 0.31 0.31 -0.15 -0.14 -0.19 0.11 0.10 0.46 -0.33 51 1 0.01 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 -0.01 52 1 0.05 0.01 -0.01 -0.01 -0.02 0.00 -0.05 -0.01 0.01 53 1 0.00 -0.01 0.00 -0.01 -0.06 0.02 0.00 -0.01 0.01 54 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 1 0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 56 1 0.00 0.00 0.01 0.02 0.00 0.02 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 59 1 -0.01 0.01 0.00 -0.02 0.03 -0.01 0.00 0.01 0.00 60 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 61 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1501.5106 1514.2339 1517.0753 Red. masses -- 1.0619 1.0433 1.0628 Frc consts -- 1.4106 1.4094 1.4412 IR Inten -- 11.8757 1.7549 14.4524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.33 0.22 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.50 -0.11 0.10 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.21 0.52 0.47 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.04 -0.05 17 1 0.02 -0.02 -0.01 -0.04 0.04 0.03 0.27 -0.42 -0.24 18 1 0.05 -0.03 -0.01 0.03 0.01 -0.04 -0.31 -0.15 0.41 19 1 -0.01 -0.07 -0.02 -0.03 0.01 -0.07 0.23 0.02 0.57 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 0.01 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 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.00 -0.03 -0.01 -0.08 0.00 0.02 -0.01 54 6 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.13 0.23 0.11 0.02 -0.02 0.05 56 1 0.00 0.00 0.00 -0.43 0.18 -0.17 -0.03 0.01 -0.04 57 1 0.00 0.00 0.00 -0.28 -0.31 0.04 -0.07 -0.03 0.03 58 6 0.00 0.00 0.00 -0.02 0.01 0.03 -0.01 0.00 0.00 59 1 0.00 0.00 0.00 0.17 0.30 -0.20 0.09 0.04 -0.04 60 1 0.00 0.00 0.00 0.19 -0.22 -0.40 -0.02 -0.01 -0.07 61 1 0.00 0.00 0.00 -0.02 -0.23 0.15 0.03 0.03 0.07 139 140 141 A A A Frequencies -- 1522.9122 1528.6858 1536.0755 Red. masses -- 1.0485 1.0460 1.0742 Frc consts -- 1.4328 1.4402 1.4933 IR Inten -- 1.2331 4.9946 84.7064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 17 1 -0.01 -0.08 -0.04 0.07 0.03 0.01 0.58 0.32 0.13 18 1 -0.04 -0.05 0.08 -0.03 0.05 -0.02 -0.04 0.40 -0.36 19 1 0.02 0.03 0.05 0.02 -0.02 0.06 0.13 -0.32 0.32 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 1 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.01 54 6 -0.01 -0.03 0.02 0.03 -0.01 0.02 0.00 0.00 0.00 55 1 -0.10 0.31 -0.34 0.08 0.37 -0.03 -0.03 0.01 -0.06 56 1 -0.05 0.07 0.24 -0.46 0.21 -0.08 0.03 -0.01 0.04 57 1 0.35 0.05 -0.24 -0.13 -0.32 -0.08 0.07 0.03 -0.04 58 6 0.02 0.03 0.02 0.02 0.00 -0.03 -0.01 0.00 0.00 59 1 -0.37 0.08 0.01 -0.17 -0.31 0.20 0.05 0.04 -0.03 60 1 0.28 -0.14 -0.02 -0.16 0.21 0.39 0.03 -0.04 -0.06 61 1 -0.18 -0.43 -0.23 0.01 0.21 -0.16 0.00 -0.03 0.05 142 143 144 A A A Frequencies -- 1543.3923 1560.1920 1574.1701 Red. masses -- 1.0813 2.8914 6.8900 Frc consts -- 1.5176 4.1467 10.0595 IR Inten -- 0.6296 136.9392 178.0711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.02 2 6 0.01 0.01 0.00 0.01 0.05 -0.01 0.00 0.20 -0.02 3 6 0.00 0.01 0.00 -0.02 -0.05 0.01 -0.05 -0.31 0.02 4 6 -0.01 -0.01 0.00 0.07 -0.02 -0.02 0.15 0.23 -0.04 5 7 0.00 0.01 0.00 -0.02 -0.03 0.01 -0.01 -0.16 0.01 6 6 -0.01 -0.03 0.01 0.01 0.10 -0.01 0.08 0.40 -0.04 7 7 0.00 0.01 0.00 -0.04 -0.05 0.01 -0.13 -0.19 0.05 8 7 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.02 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 15 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.05 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 -0.07 -0.01 0.00 0.04 0.02 0.01 0.14 0.07 0.01 18 1 0.00 -0.03 0.03 0.01 0.03 -0.03 0.06 0.08 -0.10 19 1 -0.02 0.06 -0.05 0.01 -0.06 0.01 0.04 -0.23 0.04 20 6 0.00 0.00 0.00 -0.04 0.16 0.01 0.01 -0.12 0.00 21 6 0.00 0.01 0.00 -0.07 -0.14 -0.05 0.03 0.03 0.02 22 6 -0.01 0.00 0.00 0.13 -0.06 0.04 -0.03 0.04 -0.01 23 6 0.01 0.00 0.00 -0.08 0.17 -0.01 -0.03 -0.10 -0.03 24 6 0.00 0.00 0.00 -0.05 -0.10 -0.04 0.06 0.05 0.03 25 6 0.00 0.00 0.00 0.10 -0.07 0.03 -0.07 0.07 -0.02 26 1 0.00 -0.01 0.00 -0.25 0.35 -0.06 0.20 -0.25 0.06 27 1 0.00 -0.01 0.00 0.06 0.39 0.08 0.01 -0.18 -0.02 28 9 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 29 1 0.00 -0.01 0.00 -0.22 0.35 -0.03 0.13 -0.14 0.03 30 1 -0.01 -0.02 -0.01 0.09 0.51 0.10 -0.02 -0.18 -0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 32 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.01 0.01 33 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.05 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 -0.01 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 -0.01 0.01 -0.01 51 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.01 -0.02 52 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.13 -0.02 0.02 53 1 0.00 0.09 -0.01 0.00 0.05 -0.01 0.02 0.23 -0.06 54 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 55 1 -0.10 0.30 -0.33 -0.01 0.04 -0.04 -0.02 0.07 -0.08 56 1 -0.07 0.08 0.25 0.00 0.01 0.06 0.00 0.03 0.14 57 1 0.33 0.02 -0.24 0.05 0.02 -0.03 0.09 0.04 -0.06 58 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.44 0.04 -0.09 0.05 0.02 -0.02 0.09 0.04 -0.03 60 1 -0.23 0.06 -0.17 -0.03 0.01 -0.04 -0.07 0.01 -0.09 61 1 0.18 0.32 0.30 0.02 0.03 0.03 0.04 0.05 0.06 145 146 147 A A A Frequencies -- 1595.9471 1642.2067 1665.2650 Red. masses -- 8.6657 7.2826 5.9277 Frc consts -- 13.0043 11.5716 9.6851 IR Inten -- 448.2159 34.0312 83.4885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.38 -0.17 -0.08 0.06 -0.01 -0.02 -0.02 0.02 0.00 3 6 -0.24 0.10 0.06 -0.06 -0.01 0.01 0.01 -0.01 0.00 4 6 0.35 0.01 -0.09 0.12 0.02 -0.01 -0.01 -0.02 0.00 5 7 -0.29 0.17 0.06 -0.05 -0.01 0.01 0.02 -0.02 0.00 6 6 0.17 -0.13 -0.03 0.02 0.03 -0.01 -0.01 0.02 0.00 7 7 -0.26 -0.01 0.07 -0.05 -0.02 0.01 0.01 -0.01 0.00 8 7 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.17 -0.09 0.01 -0.01 -0.01 0.00 0.01 0.00 18 1 0.06 -0.13 0.08 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.02 -0.31 -0.05 -0.11 -0.06 0.18 0.00 21 6 0.00 -0.06 -0.01 0.15 0.15 0.08 0.01 -0.29 -0.04 22 6 0.02 0.04 0.01 -0.23 0.02 -0.09 -0.15 0.27 -0.02 23 6 -0.09 -0.06 -0.04 0.37 0.11 0.17 0.06 -0.21 -0.01 24 6 0.06 0.05 0.03 -0.21 -0.15 -0.11 0.00 0.30 0.04 25 6 -0.05 0.03 -0.02 0.22 -0.07 0.08 0.14 -0.26 0.02 26 1 0.10 -0.14 0.03 -0.14 0.36 0.00 -0.28 0.22 -0.09 27 1 0.03 -0.12 -0.01 -0.12 0.30 0.00 -0.16 -0.31 -0.11 28 9 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.03 0.00 29 1 0.10 -0.03 0.03 0.00 -0.26 -0.04 0.30 -0.21 0.09 30 1 0.04 0.07 0.04 0.04 -0.32 -0.02 0.17 0.31 0.11 31 6 0.04 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 32 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 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 1 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 52 1 0.07 -0.03 0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 53 1 -0.10 -0.41 0.09 -0.01 -0.04 0.01 0.00 0.02 0.00 54 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 56 1 -0.01 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.00 57 1 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 60 1 -0.06 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 61 1 0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1725.8910 1811.6826 2905.1672 Red. masses -- 6.1370 8.9366 1.0806 Frc consts -- 10.7704 17.2818 5.3734 IR Inten -- 2.9438 238.1135 61.0502 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.43 0.18 0.10 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.43 -0.18 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.07 0.01 0.01 0.00 0.00 0.00 -0.03 -0.07 0.03 34 1 0.13 -0.04 -0.05 0.00 -0.01 0.00 0.34 0.86 -0.37 35 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.09 0.11 0.00 -0.02 -0.03 0.01 -0.01 -0.01 37 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.11 -0.20 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.04 -0.01 -0.05 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.29 0.03 0.62 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.16 0.02 0.44 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.16 -0.02 -0.38 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.08 -0.03 -0.06 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.20 0.08 -0.06 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.01 -0.04 0.02 49 1 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.04 0.01 50 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 51 1 0.48 -0.08 -0.14 0.00 0.00 0.00 0.00 -0.01 -0.01 52 1 -0.46 -0.01 0.14 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 2990.3381 3045.4896 3045.9870 Red. masses -- 1.0836 1.0353 1.0593 Frc consts -- 5.7092 5.6574 5.7907 IR Inten -- 40.0291 25.5026 14.5811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.04 -0.02 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 0.06 38 6 -0.02 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 -0.08 0.02 0.00 -0.01 0.00 -0.04 -0.13 0.04 47 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.06 0.08 48 1 0.25 0.90 -0.31 0.00 0.00 0.00 0.00 0.01 0.00 49 1 -0.02 -0.07 0.03 0.02 0.06 -0.02 0.17 0.60 -0.18 50 1 0.00 -0.02 -0.03 0.01 -0.05 -0.06 0.11 -0.47 -0.55 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.43 0.09 0.19 0.05 -0.01 -0.02 56 1 0.00 0.00 0.00 0.25 0.49 -0.14 -0.03 -0.05 0.02 57 1 0.00 0.00 0.00 0.35 -0.30 0.42 -0.04 0.03 -0.05 58 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.07 0.09 0.00 -0.01 -0.01 60 1 0.00 0.00 0.00 -0.07 -0.12 0.03 0.01 0.01 0.00 61 1 0.00 0.00 0.00 0.09 -0.02 -0.03 -0.01 0.00 0.00 154 155 156 A A A Frequencies -- 3054.3782 3058.6568 3075.1128 Red. masses -- 1.0364 1.0640 1.0399 Frc consts -- 5.6970 5.8650 5.7936 IR Inten -- 30.1432 7.1763 31.2204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.34 0.75 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.24 -0.29 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.02 -0.13 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 0.21 0.81 -0.26 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.06 -0.28 -0.34 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.06 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.03 0.09 -0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.02 -0.09 -0.11 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.09 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.05 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.08 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.05 0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.31 -0.55 0.14 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.39 -0.09 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 3090.0523 3092.0946 3108.2630 Red. masses -- 1.0297 1.1038 1.0954 Frc consts -- 5.7927 6.2179 6.2356 IR Inten -- 4.5736 19.4168 24.5236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.41 0.52 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.07 -0.29 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.46 0.13 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.04 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 -0.02 -0.05 0.02 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.03 -0.10 -0.13 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.02 0.07 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.20 0.67 -0.23 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.10 0.40 0.49 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.11 -0.20 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 0.03 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.06 0.16 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.31 -0.08 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.29 -0.42 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.09 0.02 61 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 0.05 160 161 162 A A A Frequencies -- 3110.5317 3111.5185 3116.5893 Red. masses -- 1.0942 1.0986 1.1022 Frc consts -- 6.2378 6.2665 6.3079 IR Inten -- 11.8257 9.9764 36.4062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.11 0.40 -0.14 0.00 0.00 0.00 47 1 0.00 0.01 0.02 -0.14 0.53 0.68 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.06 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.03 0.10 -0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.02 0.08 0.10 0.00 0.00 0.00 51 1 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.59 -0.13 -0.24 -0.02 0.00 0.01 0.05 -0.01 -0.02 54 6 0.02 0.05 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 55 1 -0.20 0.05 0.08 0.01 0.00 0.00 0.08 -0.01 -0.04 56 1 -0.26 -0.51 0.14 0.00 0.01 0.00 -0.05 -0.09 0.02 57 1 0.21 -0.16 0.24 0.00 0.00 0.00 0.08 -0.06 0.09 58 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 0.08 0.03 59 1 0.01 0.09 0.13 0.00 0.00 -0.01 -0.05 -0.38 -0.58 60 1 0.02 0.04 -0.01 0.00 0.00 0.00 -0.32 -0.57 0.17 61 1 -0.13 0.03 0.05 0.00 0.00 0.00 -0.07 0.04 0.04 163 164 165 A A A Frequencies -- 3129.0425 3146.1079 3149.0340 Red. masses -- 1.1000 1.0993 1.0996 Frc consts -- 6.3456 6.4107 6.4246 IR Inten -- 14.6002 31.5182 13.6672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.22 0.47 18 1 0.00 0.00 0.00 0.01 0.01 0.01 0.48 0.45 0.48 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.22 -0.02 0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 51 1 0.00 -0.03 -0.03 -0.01 0.04 0.04 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 53 1 0.35 -0.08 -0.14 -0.33 0.08 0.13 0.00 0.00 0.00 54 6 -0.07 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 55 1 0.64 -0.15 -0.30 -0.17 0.04 0.08 0.00 0.00 0.00 56 1 0.16 0.34 -0.09 -0.04 -0.09 0.02 0.00 0.00 0.00 57 1 0.09 -0.09 0.13 -0.02 0.02 -0.03 0.00 0.00 0.00 58 6 0.02 -0.01 -0.02 0.07 -0.01 -0.05 0.00 0.00 0.00 59 1 0.02 0.10 0.15 0.04 0.17 0.24 0.00 0.00 0.00 60 1 -0.02 -0.04 0.00 -0.11 -0.23 0.05 0.00 0.01 0.00 61 1 -0.30 0.07 0.11 -0.74 0.18 0.27 0.02 0.00 -0.01 166 167 168 A A A Frequencies -- 3161.9618 3187.0376 3189.4151 Red. masses -- 1.0895 1.1061 1.0864 Frc consts -- 6.4180 6.6196 6.5111 IR Inten -- 11.8804 0.6650 0.5013 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 -0.04 -0.07 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.44 0.55 0.04 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.10 0.33 0.58 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.17 -0.06 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.06 -0.06 32 6 0.01 -0.06 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.02 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.11 0.69 0.70 0.00 0.00 0.00 -0.01 0.07 0.08 52 1 0.02 -0.08 -0.07 0.00 0.00 0.00 -0.16 0.71 0.67 53 1 0.06 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3205.1216 3215.6969 3217.0708 Red. masses -- 1.1020 1.0894 1.1071 Frc consts -- 6.6699 6.6374 6.7511 IR Inten -- 0.7894 2.5751 4.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 0.02 0.00 -0.01 -0.08 0.02 0.04 13 1 0.00 0.00 0.00 -0.02 -0.03 0.00 0.13 0.17 0.02 14 1 0.00 0.00 0.00 -0.01 0.04 0.07 0.05 -0.22 -0.38 15 1 0.00 0.00 0.00 -0.15 0.05 0.02 0.80 -0.24 -0.11 16 6 -0.09 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.20 0.19 0.22 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.85 0.07 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.02 -0.02 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.04 0.04 0.02 0.01 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.02 -0.02 -0.01 27 1 0.00 0.00 0.00 0.14 -0.05 0.05 0.04 -0.01 0.01 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.42 -0.44 -0.24 -0.09 -0.09 -0.05 30 1 0.00 0.00 0.00 0.64 -0.21 0.22 0.12 -0.04 0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3220.3434 3228.1578 3237.2970 Red. masses -- 1.0894 1.0952 1.0935 Frc consts -- 6.6562 6.7243 6.7522 IR Inten -- 4.0067 4.5097 4.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.05 0.02 -0.02 0.00 0.00 0.00 22 6 -0.01 -0.01 0.00 -0.04 -0.05 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.07 0.02 -0.03 0.00 0.00 0.00 -0.03 0.01 -0.01 25 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.05 -0.05 -0.03 26 1 -0.28 -0.28 -0.15 0.04 0.04 0.02 0.59 0.59 0.33 27 1 0.79 -0.28 0.29 0.01 -0.01 0.00 0.38 -0.14 0.14 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.08 0.09 0.05 0.46 0.50 0.26 -0.03 -0.03 -0.02 30 1 -0.11 0.04 -0.04 0.61 -0.21 0.21 -0.03 0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 8 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 1 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 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3637.7782 3656.7465 3673.9293 Red. masses -- 1.0664 1.0648 1.0639 Frc consts -- 8.3148 8.3891 8.4608 IR Inten -- 539.5174 4.4929 43.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 8 -0.05 0.01 0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 36 1 0.73 -0.23 -0.11 -0.60 0.19 0.09 0.02 -0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 -0.04 0.00 0.01 -0.05 0.00 0.01 0.01 0.00 0.00 40 1 0.61 0.03 -0.16 0.74 0.03 -0.21 -0.11 -0.01 0.03 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.02 44 1 0.05 0.00 -0.02 0.10 0.00 -0.03 0.94 -0.03 -0.30 45 8 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 1 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 0.00 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 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 9 and mass 18.99840 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 8 and mass 15.99491 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 8 and mass 15.99491 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 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 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 1 and mass 1.00783 Molecular mass: 481.16829 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10253.269198 34970.350927 42516.104358 X 0.999999 -0.001561 -0.000398 Y 0.001558 0.999973 -0.007163 Z 0.000409 0.007162 0.999974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00845 0.00248 0.00204 Rotational constants (GHZ): 0.17602 0.05161 0.04245 Zero-point vibrational energy 1288098.9 (Joules/Mol) 307.86302 (Kcal/Mol) Warning -- explicit consideration of 55 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.00 21.69 36.70 50.04 55.31 (Kelvin) 68.72 75.39 76.20 92.58 95.06 104.95 111.56 129.30 160.01 170.07 182.78 185.85 217.03 239.56 243.93 256.95 293.84 300.82 309.00 314.49 332.50 358.65 375.22 387.65 410.72 419.04 432.72 444.79 461.59 494.49 502.54 511.10 531.26 543.07 555.95 597.17 618.23 624.84 660.63 674.30 693.92 711.40 729.49 735.56 758.76 782.91 812.13 827.08 831.34 837.16 902.30 924.17 934.35 949.93 969.76 997.11 1027.78 1040.59 1065.30 1073.86 1099.65 1150.29 1179.35 1199.54 1214.81 1230.08 1238.98 1257.18 1262.75 1273.63 1300.80 1309.50 1362.00 1367.75 1381.20 1404.21 1408.28 1423.49 1446.04 1450.86 1459.13 1479.69 1490.75 1501.84 1562.26 1585.40 1591.21 1609.08 1624.45 1628.71 1630.78 1658.96 1667.33 1672.40 1712.88 1719.98 1731.37 1740.55 1748.50 1768.49 1809.75 1837.45 1846.81 1852.43 1860.54 1895.67 1914.36 1919.86 1930.78 1935.68 1938.85 1952.47 1961.73 1967.00 1975.78 2002.87 2023.14 2032.69 2041.35 2046.00 2052.74 2063.17 2076.81 2093.81 2100.96 2124.73 2125.56 2139.69 2142.00 2152.94 2160.34 2178.64 2182.73 2191.13 2199.44 2210.07 2220.59 2244.77 2264.88 2296.21 2362.77 2395.94 2483.17 2606.60 4179.88 4302.42 4381.77 4382.49 4394.56 4400.72 4424.40 4445.89 4448.83 4472.09 4475.36 4476.78 4484.07 4501.99 4526.54 4530.75 4549.35 4585.43 4588.85 4611.45 4626.66 4628.64 4633.35 4644.59 4657.74 5233.94 5261.24 5285.96 Zero-point correction= 0.490611 (Hartree/Particle) Thermal correction to Energy= 0.524230 Thermal correction to Enthalpy= 0.525174 Thermal correction to Gibbs Free Energy= 0.421742 Sum of electronic and zero-point Energies= -1968.281748 Sum of electronic and thermal Energies= -1968.248130 Sum of electronic and thermal Enthalpies= -1968.247186 Sum of electronic and thermal Free Energies= -1968.350617 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 328.959 125.473 217.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.401 Rotational 0.889 2.981 37.964 Vibrational 327.182 119.512 135.325 Vibration 1 0.593 1.987 7.679 Vibration 2 0.593 1.986 7.196 Vibration 3 0.593 1.985 6.152 Vibration 4 0.594 1.983 5.536 Vibration 5 0.594 1.982 5.338 Vibration 6 0.595 1.978 4.908 Vibration 7 0.596 1.977 4.725 Vibration 8 0.596 1.976 4.704 Vibration 9 0.597 1.971 4.319 Vibration 10 0.597 1.970 4.267 Vibration 11 0.599 1.967 4.072 Vibration 12 0.599 1.964 3.952 Vibration 13 0.602 1.956 3.663 Vibration 14 0.607 1.940 3.248 Vibration 15 0.608 1.934 3.129 Vibration 16 0.611 1.926 2.990 Vibration 17 0.612 1.924 2.958 Vibration 18 0.618 1.902 2.662 Vibration 19 0.624 1.884 2.475 Vibration 20 0.625 1.880 2.441 Vibration 21 0.629 1.869 2.343 Vibration 22 0.640 1.834 2.095 Vibration 23 0.642 1.827 2.052 Vibration 24 0.645 1.818 2.003 Vibration 25 0.646 1.813 1.971 Vibration 26 0.653 1.793 1.870 Vibration 27 0.662 1.764 1.736 Vibration 28 0.669 1.744 1.656 Vibration 29 0.674 1.729 1.600 Vibration 30 0.683 1.701 1.501 Vibration 31 0.687 1.690 1.467 Vibration 32 0.693 1.672 1.413 Vibration 33 0.699 1.656 1.367 Vibration 34 0.706 1.634 1.306 Vibration 35 0.722 1.588 1.195 Vibration 36 0.727 1.577 1.169 Vibration 37 0.731 1.565 1.143 Vibration 38 0.742 1.535 1.083 Vibration 39 0.748 1.518 1.049 Vibration 40 0.755 1.499 1.014 Vibration 41 0.778 1.438 0.909 Vibration 42 0.791 1.406 0.860 Vibration 43 0.795 1.396 0.845 Vibration 44 0.817 1.341 0.769 Vibration 45 0.826 1.320 0.741 Vibration 46 0.839 1.289 0.704 Vibration 47 0.850 1.262 0.672 Vibration 48 0.862 1.234 0.641 Vibration 49 0.866 1.225 0.631 Vibration 50 0.882 1.189 0.593 Vibration 51 0.899 1.153 0.556 Vibration 52 0.920 1.108 0.515 Vibration 53 0.931 1.086 0.495 Vibration 54 0.934 1.079 0.489 Vibration 55 0.939 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.102892-193 -193.987620 -446.673001 Total V=0 0.475634D+32 31.677273 72.939616 Vib (Bot) 0.561145-210 -210.250925 -484.120645 Vib (Bot) 1 0.175327D+02 1.243848 2.864065 Vib (Bot) 2 0.137424D+02 1.138064 2.620489 Vib (Bot) 3 0.811981D+01 0.909546 2.094307 Vib (Bot) 4 0.595066D+01 0.774565 1.783502 Vib (Bot) 5 0.538288D+01 0.731015 1.683223 Vib (Bot) 6 0.432914D+01 0.636402 1.465370 Vib (Bot) 7 0.394433D+01 0.595974 1.372280 Vib (Bot) 8 0.390228D+01 0.591319 1.361561 Vib (Bot) 9 0.320764D+01 0.506186 1.165536 Vib (Bot) 10 0.312307D+01 0.494582 1.138817 Vib (Bot) 11 0.282618D+01 0.451199 1.038925 Vib (Bot) 12 0.265709D+01 0.424406 0.977231 Vib (Bot) 13 0.228782D+01 0.359422 0.827601 Vib (Bot) 14 0.184117D+01 0.265095 0.610404 Vib (Bot) 15 0.172953D+01 0.237928 0.547850 Vib (Bot) 16 0.160597D+01 0.205737 0.473727 Vib (Bot) 17 0.157855D+01 0.198258 0.456505 Vib (Bot) 18 0.134389D+01 0.128363 0.295567 Vib (Bot) 19 0.121172D+01 0.083401 0.192038 Vib (Bot) 20 0.118885D+01 0.075127 0.172986 Vib (Bot) 21 0.112521D+01 0.051234 0.117972 Vib (Bot) 22 0.974731D+00 -0.011115 -0.025594 Vib (Bot) 23 0.950296D+00 -0.022141 -0.050982 Vib (Bot) 24 0.923034D+00 -0.034782 -0.080089 Vib (Bot) 25 0.905465D+00 -0.043128 -0.099307 Vib (Bot) 26 0.851860D+00 -0.069632 -0.160333 Vib (Bot) 27 0.783238D+00 -0.106106 -0.244319 Vib (Bot) 28 0.744497D+00 -0.128137 -0.295046 Vib (Bot) 29 0.717497D+00 -0.144180 -0.331987 Vib (Bot) 30 0.671556D+00 -0.172918 -0.398158 Vib (Bot) 31 0.656146D+00 -0.182999 -0.421371 Vib (Bot) 32 0.632061D+00 -0.199241 -0.458769 Vib (Bot) 33 0.611963D+00 -0.213275 -0.491083 Vib (Bot) 34 0.585651D+00 -0.232361 -0.535031 Vib (Bot) 35 0.539003D+00 -0.268409 -0.618034 Vib (Bot) 36 0.528465D+00 -0.276984 -0.637780 Vib (Bot) 37 0.517598D+00 -0.286007 -0.658556 Vib (Bot) 38 0.493314D+00 -0.306877 -0.706610 Vib (Bot) 39 0.479865D+00 -0.318881 -0.734250 Vib (Bot) 40 0.465808D+00 -0.331793 -0.763983 Vib (Bot) 41 0.424650D+00 -0.371969 -0.856491 Vib (Bot) 42 0.405591D+00 -0.391911 -0.902409 Vib (Bot) 43 0.399860D+00 -0.398092 -0.916641 Vib (Bot) 44 0.370690D+00 -0.430989 -0.992388 Vib (Bot) 45 0.360310D+00 -0.443323 -1.020790 Vib (Bot) 46 0.346085D+00 -0.460818 -1.061072 Vib (Bot) 47 0.334030D+00 -0.476215 -1.096525 Vib (Bot) 48 0.322125D+00 -0.491975 -1.132814 Vib (Bot) 49 0.318260D+00 -0.497218 -1.144886 Vib (Bot) 50 0.304007D+00 -0.517117 -1.190706 Vib (Bot) 51 0.290016D+00 -0.537578 -1.237819 Vib (Bot) 52 0.274152D+00 -0.562009 -1.294074 Vib (Bot) 53 0.266449D+00 -0.574387 -1.322574 Vib (Bot) 54 0.264301D+00 -0.577902 -1.330668 Vib (Bot) 55 0.261402D+00 -0.582691 -1.341697 Vib (V=0) 0.259399D+16 15.413968 35.491972 Vib (V=0) 1 0.180398D+02 1.256231 2.892580 Vib (V=0) 2 0.142515D+02 1.153862 2.656865 Vib (V=0) 3 0.863519D+01 0.936272 2.155846 Vib (V=0) 4 0.647163D+01 0.811014 1.867428 Vib (V=0) 5 0.590605D+01 0.771297 1.775977 Vib (V=0) 6 0.485792D+01 0.686451 1.580611 Vib (V=0) 7 0.447590D+01 0.650880 1.498707 Vib (V=0) 8 0.443418D+01 0.646814 1.489343 Vib (V=0) 9 0.374638D+01 0.573612 1.320789 Vib (V=0) 10 0.366284D+01 0.563818 1.298240 Vib (V=0) 11 0.337007D+01 0.527638 1.214932 Vib (V=0) 12 0.320372D+01 0.505655 1.164313 Vib (V=0) 13 0.284182D+01 0.453597 1.044446 Vib (V=0) 14 0.240786D+01 0.381631 0.878738 Vib (V=0) 15 0.230036D+01 0.361795 0.833064 Vib (V=0) 16 0.218200D+01 0.338855 0.780243 Vib (V=0) 17 0.215584D+01 0.333617 0.768181 Vib (V=0) 18 0.193389D+01 0.286431 0.659533 Vib (V=0) 19 0.181082D+01 0.257876 0.593782 Vib (V=0) 20 0.178971D+01 0.252784 0.582056 Vib (V=0) 21 0.173130D+01 0.238373 0.548873 Vib (V=0) 22 0.159549D+01 0.202894 0.467182 Vib (V=0) 23 0.157381D+01 0.196952 0.453498 Vib (V=0) 24 0.154976D+01 0.190264 0.438099 Vib (V=0) 25 0.153434D+01 0.185923 0.428103 Vib (V=0) 26 0.148776D+01 0.172532 0.397270 Vib (V=0) 27 0.142923D+01 0.155101 0.357133 Vib (V=0) 28 0.139681D+01 0.145139 0.334194 Vib (V=0) 29 0.137453D+01 0.138154 0.318111 Vib (V=0) 30 0.133725D+01 0.126213 0.290615 Vib (V=0) 31 0.132494D+01 0.122197 0.281368 Vib (V=0) 32 0.130592D+01 0.115915 0.266905 Vib (V=0) 33 0.129025D+01 0.110675 0.254838 Vib (V=0) 34 0.127006D+01 0.103823 0.239061 Vib (V=0) 35 0.123520D+01 0.091739 0.211236 Vib (V=0) 36 0.122751D+01 0.089026 0.204990 Vib (V=0) 37 0.121966D+01 0.086238 0.198571 Vib (V=0) 38 0.120239D+01 0.080047 0.184315 Vib (V=0) 39 0.119302D+01 0.076646 0.176484 Vib (V=0) 40 0.118336D+01 0.073116 0.168355 Vib (V=0) 41 0.115599D+01 0.062955 0.144960 Vib (V=0) 42 0.114382D+01 0.058358 0.134374 Vib (V=0) 43 0.114022D+01 0.056991 0.131226 Vib (V=0) 44 0.112242D+01 0.050157 0.115490 Vib (V=0) 45 0.111630D+01 0.047780 0.110018 Vib (V=0) 46 0.110809D+01 0.044575 0.102639 Vib (V=0) 47 0.110131D+01 0.041910 0.096502 Vib (V=0) 48 0.109478D+01 0.039327 0.090555 Vib (V=0) 49 0.109270D+01 0.038500 0.088649 Vib (V=0) 50 0.108517D+01 0.035496 0.081734 Vib (V=0) 51 0.107802D+01 0.032628 0.075128 Vib (V=0) 52 0.107023D+01 0.029476 0.067871 Vib (V=0) 53 0.106656D+01 0.027987 0.064442 Vib (V=0) 54 0.106556D+01 0.027577 0.063498 Vib (V=0) 55 0.106421D+01 0.027027 0.062231 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.414859D+09 8.617901 19.843450 Rotational 0.441982D+08 7.645404 17.604194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000990 0.000028498 -0.000000644 2 6 0.000007809 -0.000007280 0.000006095 3 6 0.000002398 0.000003125 -0.000002906 4 6 0.000006980 0.000000554 0.000002417 5 7 -0.000002351 0.000011437 -0.000007685 6 6 -0.000001400 -0.000015827 0.000016491 7 7 -0.000008119 0.000014561 -0.000007996 8 7 0.000010299 -0.000013899 -0.000003021 9 16 -0.000017217 -0.000001157 0.000001316 10 8 0.000003346 0.000002169 0.000003076 11 8 0.000007353 0.000005343 0.000007731 12 6 -0.000006930 -0.000001591 -0.000002270 13 1 0.000006396 -0.000001225 0.000003169 14 1 -0.000000393 0.000003203 0.000000456 15 1 0.000003180 0.000002195 -0.000001565 16 6 -0.000004623 0.000011738 -0.000000273 17 1 0.000002253 -0.000001066 -0.000000370 18 1 -0.000000770 -0.000000635 0.000000876 19 1 0.000001538 0.000000463 0.000000586 20 6 -0.000004841 -0.000005992 -0.000007044 21 6 0.000001866 0.000001200 0.000007438 22 6 -0.000003201 -0.000000572 -0.000001311 23 6 0.000001337 -0.000002697 -0.000001440 24 6 0.000001249 -0.000000354 -0.000001470 25 6 0.000000813 -0.000000097 -0.000000514 26 1 0.000000068 -0.000000417 0.000000957 27 1 -0.000000553 -0.000002268 0.000000465 28 9 0.000002444 -0.000001988 0.000002223 29 1 0.000001103 -0.000001823 0.000000876 30 1 0.000001342 -0.000001593 -0.000000097 31 6 -0.000005862 -0.000004254 -0.000005704 32 6 0.000000594 0.000008068 0.000004468 33 6 0.000016906 -0.000017337 0.000005020 34 1 0.000001540 0.000004645 0.000001016 35 8 -0.000008923 -0.000001052 0.000001827 36 1 -0.000003086 -0.000007341 -0.000010571 37 6 -0.000000964 0.000018285 0.000001736 38 6 0.000002713 0.000013068 0.000002695 39 8 -0.000003590 -0.000002429 -0.000003824 40 1 -0.000000910 -0.000001724 -0.000002635 41 6 -0.000001302 -0.000011795 0.000007927 42 6 -0.000012191 -0.000003208 -0.000028455 43 8 0.000002832 0.000001805 0.000003018 44 1 0.000000983 -0.000002248 -0.000002923 45 8 0.000007333 -0.000004358 0.000010237 46 1 -0.000001965 0.000004337 -0.000000789 47 1 0.000002354 0.000000026 -0.000000944 48 1 -0.000001525 0.000000632 -0.000000276 49 1 -0.000001923 -0.000002445 -0.000001734 50 1 -0.000000059 -0.000003047 -0.000001948 51 1 0.000004090 -0.000001124 0.000001692 52 1 -0.000003071 -0.000000890 0.000001928 53 1 -0.000001825 -0.000004660 -0.000000104 54 6 -0.000004134 -0.000007481 -0.000006775 55 1 -0.000000176 0.000001382 0.000001446 56 1 -0.000000003 0.000003462 0.000001697 57 1 -0.000002876 0.000003316 0.000000456 58 6 0.000012079 -0.000014619 0.000007654 59 1 -0.000003291 0.000001809 -0.000001918 60 1 -0.000001752 0.000001831 0.000000328 61 1 -0.000004359 0.000003342 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028498 RMS 0.000006265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026801 RMS 0.000004323 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 --- 0.00129 0.00161 0.00212 0.00215 0.00219 Eigenvalues --- 0.00267 0.00314 0.00386 0.00445 0.00464 Eigenvalues --- 0.00499 0.00580 0.00773 0.01048 0.01211 Eigenvalues --- 0.01426 0.01637 0.01750 0.01757 0.01779 Eigenvalues --- 0.01809 0.01964 0.02026 0.02202 0.02265 Eigenvalues --- 0.02315 0.02389 0.02427 0.02669 0.02710 Eigenvalues --- 0.02833 0.02963 0.03125 0.03302 0.03374 Eigenvalues --- 0.03505 0.03707 0.03893 0.04115 0.04230 Eigenvalues --- 0.04267 0.04401 0.04431 0.04591 0.04603 Eigenvalues --- 0.04705 0.04742 0.04826 0.04871 0.04956 Eigenvalues --- 0.05116 0.05164 0.05270 0.06058 0.06215 Eigenvalues --- 0.06427 0.06437 0.07065 0.07388 0.07580 Eigenvalues --- 0.07884 0.08353 0.09483 0.10618 0.10710 Eigenvalues --- 0.11150 0.11199 0.11912 0.12072 0.12112 Eigenvalues --- 0.12152 0.12597 0.12806 0.12835 0.12892 Eigenvalues --- 0.12946 0.13349 0.13358 0.13669 0.14632 Eigenvalues --- 0.15415 0.15711 0.15749 0.15921 0.17142 Eigenvalues --- 0.17278 0.17391 0.17519 0.17708 0.17808 Eigenvalues --- 0.18114 0.18186 0.18448 0.18693 0.18838 Eigenvalues --- 0.19008 0.19226 0.19233 0.20019 0.20194 Eigenvalues --- 0.20506 0.20714 0.20876 0.21085 0.21764 Eigenvalues --- 0.21937 0.21996 0.22141 0.24038 0.24098 Eigenvalues --- 0.24164 0.24263 0.25166 0.26846 0.26983 Eigenvalues --- 0.27555 0.27913 0.29211 0.29663 0.29952 Eigenvalues --- 0.30255 0.30626 0.30955 0.31221 0.31589 Eigenvalues --- 0.32478 0.33256 0.33281 0.33439 0.33560 Eigenvalues --- 0.33754 0.33776 0.33796 0.33873 0.34084 Eigenvalues --- 0.34282 0.34499 0.34645 0.34718 0.35019 Eigenvalues --- 0.35084 0.35441 0.35467 0.35907 0.36378 Eigenvalues --- 0.36430 0.36556 0.36654 0.36762 0.36936 Eigenvalues --- 0.37398 0.37651 0.39197 0.40003 0.41105 Eigenvalues --- 0.42012 0.42239 0.44213 0.44682 0.45133 Eigenvalues --- 0.46976 0.47397 0.47974 0.48129 0.48426 Eigenvalues --- 0.49369 0.49466 0.51676 0.52101 0.53268 Eigenvalues --- 0.54879 0.56718 0.58993 0.60181 0.60894 Eigenvalues --- 0.61549 0.85553 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095551 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87831 0.00000 0.00000 -0.00001 -0.00001 2.87831 R2 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R3 2.91215 0.00001 0.00000 0.00006 0.00006 2.91221 R4 2.90956 -0.00001 0.00000 -0.00008 -0.00008 2.90948 R5 2.67583 0.00001 0.00000 0.00000 0.00000 2.67583 R6 2.53831 0.00001 0.00000 0.00002 0.00002 2.53833 R7 2.68639 0.00000 0.00000 0.00001 0.00001 2.68640 R8 2.79376 0.00000 0.00000 0.00000 0.00000 2.79376 R9 2.53111 0.00000 0.00000 0.00000 0.00000 2.53112 R10 2.81445 0.00000 0.00000 -0.00001 -0.00001 2.81444 R11 2.52036 -0.00001 0.00000 -0.00003 -0.00003 2.52033 R12 2.51709 0.00001 0.00000 0.00002 0.00002 2.51711 R13 2.64779 0.00000 0.00000 0.00001 0.00001 2.64780 R14 3.27400 0.00001 0.00000 0.00011 0.00011 3.27410 R15 2.77877 0.00000 0.00000 0.00002 0.00002 2.77880 R16 2.76893 0.00000 0.00000 -0.00001 -0.00001 2.76892 R17 2.76446 0.00001 0.00000 0.00002 0.00002 2.76448 R18 3.40121 0.00000 0.00000 -0.00003 -0.00003 3.40118 R19 2.06511 0.00000 0.00000 0.00000 0.00000 2.06511 R20 2.06175 0.00000 0.00000 -0.00001 -0.00001 2.06174 R21 2.05801 0.00000 0.00000 0.00001 0.00001 2.05803 R22 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 R23 2.06212 0.00000 0.00000 0.00001 0.00001 2.06213 R24 2.05617 0.00000 0.00000 -0.00001 -0.00001 2.05617 R25 2.66071 0.00000 0.00000 0.00001 0.00001 2.66072 R26 2.65330 0.00000 0.00000 0.00000 0.00000 2.65330 R27 2.62897 0.00000 0.00000 -0.00001 -0.00001 2.62896 R28 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 R29 2.62915 0.00000 0.00000 0.00001 0.00001 2.62916 R30 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 R31 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R32 2.54844 0.00000 0.00000 0.00001 0.00001 2.54845 R33 2.63409 0.00000 0.00000 0.00000 0.00000 2.63409 R34 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R35 2.04732 0.00000 0.00000 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File lengths (MBytes): RWF= 2083 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Mon Jun 24 03:01:25 2019.