Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_IR.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_6311Gdp_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-117609.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 117611. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 24-Jul-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-311++g(d,p) nosymm opt=(maxcycles=200) freq EmpiricalDispers ion=GD3 IOp(3/174=1000000) IOp(3/175=1703000) IOp(3/176=1261000) ---------------------------------------------------------------------- 1/6=200,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=200,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=31,174=1000000,175=1703000,176=1261000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=200,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.72362 -1.74641 2.55193 F -3.56706 -1.04957 1.7842 F -7.07256 -1.18582 -1.33007 O -0.92477 0.26302 -1.34239 N -2.09903 2.0755 0.68105 N 1.55111 -1.02916 0.22718 N -1.79603 2.7976 -0.43063 N -3.41868 3.82797 0.75257 N 8.67518 0.98377 -1.59341 C -1.57924 -0.21482 -0.18341 C -0.89198 -1.57452 0.21131 C -1.40779 0.82306 0.96005 C -3.07319 -0.47094 -0.47616 C -0.79622 -2.52668 -0.99387 C 0.47143 -1.39727 0.83853 C -3.98814 -0.87706 0.49497 C -3.58328 -0.31983 -1.77016 C 2.65102 -0.98506 1.06211 C -5.32788 -1.12303 0.24508 C -4.9213 -0.55466 -2.07541 C -3.07095 2.71067 1.36779 C 2.38887 -1.3394 2.36204 C -5.77054 -0.9528 -1.05678 C 3.95311 -0.57273 0.50754 C -2.61623 3.83421 -0.34123 C 5.13487 -0.64317 1.26236 C 4.02712 -0.09332 -0.80956 C 6.34921 -0.24369 0.72701 C 5.23855 0.30804 -1.35389 C 6.41191 0.23759 -0.58978 C 7.66298 0.65017 -1.14553 H -1.53248 -2.03316 0.96813 H -0.3443 1.03775 1.07095 H -1.7945 0.4418 1.9029 H -0.1452 -2.10452 -1.75772 H -1.78243 -2.7038 -1.42697 H -0.38474 -3.4868 -0.67508 H -1.05516 1.22693 -1.39548 H -2.8989 -0.01781 -2.55133 H -5.99624 -1.43385 1.03673 H -5.30194 -0.4339 -3.08132 H -3.48127 2.33216 2.29147 H 3.06221 -1.3814 3.2029 H -2.62851 4.61496 -1.08602 H 5.11336 -1.02155 2.27717 H 3.11994 -0.04087 -1.39685 H 7.25417 -0.30468 1.31875 H 5.28346 0.67791 -2.37088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7667 estimate D2E/DX2 ! ! R2 R(1,22) 1.7247 estimate D2E/DX2 ! ! R3 R(2,16) 1.3672 estimate D2E/DX2 ! ! R4 R(3,23) 1.3506 estimate D2E/DX2 ! ! R5 R(4,10) 1.4142 estimate D2E/DX2 ! ! R6 R(4,38) 0.9741 estimate D2E/DX2 ! ! R7 R(5,7) 1.3598 estimate D2E/DX2 ! ! R8 R(5,12) 1.4575 estimate D2E/DX2 ! ! R9 R(5,21) 1.349 estimate D2E/DX2 ! ! R10 R(6,15) 1.2942 estimate D2E/DX2 ! ! R11 R(6,18) 1.3816 estimate D2E/DX2 ! ! R12 R(7,25) 1.3249 estimate D2E/DX2 ! ! R13 R(8,21) 1.322 estimate D2E/DX2 ! ! R14 R(8,25) 1.3566 estimate D2E/DX2 ! ! R15 R(9,31) 1.156 estimate D2E/DX2 ! ! R16 R(10,11) 1.5738 estimate D2E/DX2 ! ! R17 R(10,12) 1.5537 estimate D2E/DX2 ! ! R18 R(10,13) 1.5438 estimate D2E/DX2 ! ! R19 R(11,14) 1.5389 estimate D2E/DX2 ! ! R20 R(11,15) 1.5112 estimate D2E/DX2 ! ! R21 R(11,32) 1.0924 estimate D2E/DX2 ! ! R22 R(12,33) 1.0906 estimate D2E/DX2 ! ! R23 R(12,34) 1.0881 estimate D2E/DX2 ! ! R24 R(13,16) 1.3947 estimate D2E/DX2 ! ! R25 R(13,17) 1.3991 estimate D2E/DX2 ! ! R26 R(14,35) 1.0888 estimate D2E/DX2 ! ! R27 R(14,36) 1.0916 estimate D2E/DX2 ! ! R28 R(14,37) 1.0921 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3923 estimate D2E/DX2 ! ! R31 R(17,39) 1.0816 estimate D2E/DX2 ! ! R32 R(18,22) 1.3726 estimate D2E/DX2 ! ! R33 R(18,24) 1.4741 estimate D2E/DX2 ! ! R34 R(19,23) 1.3856 estimate D2E/DX2 ! ! R35 R(19,40) 1.0817 estimate D2E/DX2 ! ! R36 R(20,23) 1.3847 estimate D2E/DX2 ! ! R37 R(20,41) 1.0823 estimate D2E/DX2 ! ! R38 R(21,42) 1.0793 estimate D2E/DX2 ! ! R39 R(22,43) 1.0781 estimate D2E/DX2 ! ! R40 R(24,26) 1.404 estimate D2E/DX2 ! ! R41 R(24,27) 1.4036 estimate D2E/DX2 ! ! R42 R(25,44) 1.0791 estimate D2E/DX2 ! ! R43 R(26,28) 1.3859 estimate D2E/DX2 ! ! R44 R(26,45) 1.0833 estimate D2E/DX2 ! ! R45 R(27,29) 1.3874 estimate D2E/DX2 ! ! R46 R(27,46) 1.082 estimate D2E/DX2 ! ! R47 R(28,30) 1.4034 estimate D2E/DX2 ! ! R48 R(28,47) 1.083 estimate D2E/DX2 ! ! R49 R(29,30) 1.402 estimate D2E/DX2 ! ! R50 R(29,48) 1.0831 estimate D2E/DX2 ! ! R51 R(30,31) 1.4298 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.107 estimate D2E/DX2 ! ! A2 A(10,4,38) 108.4857 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.4735 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.0685 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.4571 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.8155 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.8489 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.9157 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1801 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0478 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.3956 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.142 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.076 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.9268 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.426 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.3745 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2863 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.9671 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.619 estimate D2E/DX2 ! ! A20 A(15,11,32) 106.8987 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.3837 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.2271 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.3629 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.2972 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3727 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.1136 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.4441 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6838 estimate D2E/DX2 ! ! A29 A(16,13,17) 115.8663 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.2869 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7872 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.8025 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9516 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6843 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.2737 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.2811 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.54 estimate D2E/DX2 ! ! A38 A(6,15,11) 126.1542 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.4258 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.4683 estimate D2E/DX2 ! ! A41 A(13,16,19) 124.1058 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.338 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8694 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.7903 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.3319 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.9986 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.6689 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.1803 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1131 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7065 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4636 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5285 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.0079 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5204 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.9893 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.4897 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.4618 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.5294 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.0086 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.4833 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4711 estimate D2E/DX2 ! ! A62 A(19,23,20) 122.0456 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.8156 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.679 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.5053 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.6454 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.7745 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.5795 estimate D2E/DX2 ! ! A69 A(24,26,28) 121.0217 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2945 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6817 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.864 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7968 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.3392 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0286 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.3232 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6477 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1586 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2238 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.6177 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4211 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1836 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3953 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9222 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9756 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.5004 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8023 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3902 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4245 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -156.8844 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -37.6718 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 84.4356 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 179.6369 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0412 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.5785 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.965 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.6211 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.0216 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -119.4349 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.7788 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.175 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.9049 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -179.8103 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 0.4597 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4643 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6529 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1563 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5807 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2464 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9734 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.303 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.9787 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.3492 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.9294 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.1858 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 74.5112 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -168.3477 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.6916 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -43.9946 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 73.1465 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.3446 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -165.9584 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -48.8173 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.2486 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.2541 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.2377 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.3981 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.0992 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8844 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.5375 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -175.0402 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9762 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4106 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.5069 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 66.072 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.0105 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4163 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.5012 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.458 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.2511 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.7992 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -62.1277 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.1633 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 57.6151 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.7916 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.4993 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0489 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.3331 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -71.5988 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.1853 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 53.8827 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4493 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 171.6188 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.7708 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.352 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.8939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.229 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.3429 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1046 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1937 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2538 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.9958 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.0581 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1237 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8224 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0606 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9859 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.3766 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5487 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2278 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.5668 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.941 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1465 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.073 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.9964 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 7.2257 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.7049 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9882 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0269 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.066 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9727 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9829 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.0562 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0907 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8703 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.617 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.9202 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3144 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.1484 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6564 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.3153 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2765 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.7518 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8802 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.3234 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.409 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.073 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8969 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.9556 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0744 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0619 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9787 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6722 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2445 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.099 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9844 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9308 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0143 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 200 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.723624 -1.746414 2.551930 2 9 0 -3.567057 -1.049574 1.784199 3 9 0 -7.072559 -1.185823 -1.330073 4 8 0 -0.924771 0.263022 -1.342394 5 7 0 -2.099026 2.075502 0.681051 6 7 0 1.551108 -1.029162 0.227183 7 7 0 -1.796029 2.797601 -0.430631 8 7 0 -3.418675 3.827967 0.752565 9 7 0 8.675183 0.983772 -1.593412 10 6 0 -1.579238 -0.214823 -0.183408 11 6 0 -0.891976 -1.574522 0.211312 12 6 0 -1.407785 0.823061 0.960047 13 6 0 -3.073186 -0.470942 -0.476162 14 6 0 -0.796222 -2.526676 -0.993870 15 6 0 0.471425 -1.397269 0.838533 16 6 0 -3.988141 -0.877057 0.494973 17 6 0 -3.583280 -0.319826 -1.770158 18 6 0 2.651020 -0.985063 1.062107 19 6 0 -5.327884 -1.123034 0.245080 20 6 0 -4.921302 -0.554661 -2.075407 21 6 0 -3.070945 2.710674 1.367790 22 6 0 2.388867 -1.339404 2.362040 23 6 0 -5.770541 -0.952797 -1.056776 24 6 0 3.953109 -0.572725 0.507537 25 6 0 -2.616226 3.834209 -0.341231 26 6 0 5.134872 -0.643173 1.262355 27 6 0 4.027119 -0.093324 -0.809558 28 6 0 6.349209 -0.243687 0.727014 29 6 0 5.238552 0.308037 -1.353887 30 6 0 6.411911 0.237588 -0.589777 31 6 0 7.662977 0.650171 -1.145534 32 1 0 -1.532480 -2.033160 0.968128 33 1 0 -0.344303 1.037752 1.070952 34 1 0 -1.794502 0.441796 1.902900 35 1 0 -0.145200 -2.104520 -1.757721 36 1 0 -1.782432 -2.703799 -1.426965 37 1 0 -0.384740 -3.486802 -0.675081 38 1 0 -1.055156 1.226926 -1.395481 39 1 0 -2.898898 -0.017808 -2.551330 40 1 0 -5.996240 -1.433847 1.036734 41 1 0 -5.301942 -0.433895 -3.081323 42 1 0 -3.481268 2.332159 2.291468 43 1 0 3.062213 -1.381404 3.202895 44 1 0 -2.628508 4.614961 -1.086024 45 1 0 5.113356 -1.021553 2.277166 46 1 0 3.119937 -0.040870 -1.396853 47 1 0 7.254170 -0.304676 1.318753 48 1 0 5.283461 0.677908 -2.370878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.414175 0.000000 3 F 8.727238 4.691034 0.000000 4 O 4.681965 4.298857 6.316217 0.000000 5 N 5.106328 3.624659 6.278287 2.959441 0.000000 6 N 2.569753 5.349797 8.764543 3.203637 4.813358 7 N 5.991026 4.779411 6.672213 2.830988 1.359806 8 N 7.174265 4.987654 6.544184 4.828793 2.194931 9 N 9.373637 12.861384 15.898675 9.630244 11.065651 10 C 3.889861 2.918854 5.695108 1.414182 2.502610 11 C 2.849246 3.147317 6.381737 2.406584 3.873022 12 C 3.698540 2.974633 6.431946 2.418301 1.457485 13 C 5.021149 2.384943 4.151530 2.429969 2.961842 14 C 3.935916 4.192496 6.426766 2.814322 5.067810 15 C 1.766702 4.162273 7.852341 3.076097 4.323443 16 C 5.214171 1.367179 3.597188 3.749658 3.510126 17 C 6.266181 3.628533 3.621974 2.755062 3.734840 18 C 2.552270 6.260196 10.015529 4.486159 5.663497 19 C 6.506221 2.339828 2.351370 4.881458 4.565767 20 C 7.395790 4.120131 2.362582 4.144656 4.741420 21 C 5.972150 3.815624 6.202747 4.235819 1.348955 22 C 1.724746 5.990904 10.157454 5.222145 5.884598 23 C 7.471731 3.596644 1.350645 5.004126 5.066622 24 C 3.998332 7.642653 11.194555 5.283411 6.608445 25 C 7.118169 5.410441 6.785089 4.076362 2.098954 26 C 4.726442 8.727030 12.491458 6.657716 7.749735 27 C 4.994536 8.081677 11.165453 4.993207 6.667486 28 C 6.102107 10.004970 13.611138 7.579577 8.760903 29 C 6.313537 9.446134 12.401437 6.163498 7.816966 30 C 6.794350 10.337908 13.579583 7.375228 8.799374 31 C 8.220066 11.729712 14.850621 8.598724 10.033179 32 H 2.771400 2.402690 6.057407 3.313650 4.157462 33 H 3.329466 3.905355 7.481887 2.600267 2.075572 34 H 3.398597 2.319531 6.399933 3.364569 2.062679 35 H 4.410917 5.036588 7.001085 2.526951 5.218968 36 H 4.798803 4.029010 5.504460 3.089460 5.233133 37 H 3.830277 4.702689 7.102847 3.846832 5.976378 38 H 5.252320 4.647845 6.483423 0.974130 2.474213 39 H 6.492612 4.506416 4.502796 2.331860 3.933196 40 H 6.895657 2.570467 2.611849 5.853154 5.256455 41 H 8.352466 5.202133 2.601414 4.761218 5.541769 42 H 5.863763 3.420643 6.195896 4.901220 2.137734 43 H 2.454788 6.787491 11.104038 6.265767 6.704348 44 H 8.058448 6.419191 7.311514 4.680579 3.138751 45 H 4.457652 8.694445 12.709669 7.156139 8.009856 46 H 4.923828 7.473451 10.256820 4.056474 6.002857 47 H 6.800542 10.856817 14.596159 8.619690 9.672341 48 H 7.134668 9.928773 12.539059 6.306509 8.109788 6 7 8 9 10 6 N 0.000000 7 N 5.126418 0.000000 8 N 6.968965 2.257119 0.000000 9 N 7.623576 10.690571 12.643356 0.000000 10 C 3.260491 3.030316 4.539133 10.420072 0.000000 11 C 2.503264 4.510528 5.988660 10.066401 1.573822 12 C 3.566913 2.446125 3.621628 10.402510 1.553734 13 C 4.710669 3.509498 4.484390 11.890694 1.543756 14 C 3.040309 5.446538 7.092868 10.118805 2.571892 15 C 1.294205 4.934477 6.514857 8.881743 2.578325 16 C 5.547804 4.377809 4.746356 12.968570 2.588739 17 C 5.554680 3.834964 4.857511 12.328849 2.558317 18 C 1.381611 6.026032 7.752565 6.871581 4.476568 19 C 6.879656 5.319959 5.330575 14.279516 3.880824 20 C 6.886157 4.869320 5.427959 13.691731 3.855456 21 C 6.053985 2.206192 1.322029 12.236112 3.631795 22 C 2.314240 6.513615 7.938493 7.782064 4.846632 23 C 7.433769 5.500390 5.626784 14.584828 4.344468 24 C 2.461004 6.729922 8.588907 5.397652 5.586802 25 C 6.429786 1.324867 1.356596 11.712765 4.182692 26 C 3.750191 7.921017 9.665099 4.830751 6.881351 27 C 2.842755 6.512303 8.559007 4.835190 5.642523 28 C 4.887594 8.771230 10.582560 3.507305 7.980600 29 C 4.229081 7.519020 9.579907 3.510616 6.937266 30 C 5.089154 8.599376 10.551451 2.585822 8.014254 31 C 6.485326 9.726013 11.683500 1.156047 9.332333 32 H 3.326489 5.036093 6.160926 10.948048 2.152805 33 H 2.928594 2.731177 4.163944 9.404939 2.160423 34 H 4.020554 3.315899 3.927768 11.051346 2.197764 35 H 2.823774 5.340149 7.225758 9.346855 2.847083 36 H 4.080821 5.590909 7.077543 11.089977 2.789753 37 H 3.256007 6.445558 8.046663 10.144534 3.517729 38 H 3.809932 1.986668 4.118949 9.735389 1.955102 39 H 5.342801 3.693266 5.096653 11.656763 2.717972 40 H 7.601421 6.140039 5.866113 15.100106 4.741801 41 H 7.633141 5.455287 6.033975 14.127409 4.722757 42 H 6.394104 3.235195 2.146994 12.833150 4.028628 43 H 3.355946 7.366757 8.668539 7.752680 5.862681 44 H 7.144916 2.103654 2.150380 11.883451 5.024191 45 H 4.110000 8.346119 9.931657 5.629326 7.176075 46 H 2.464840 5.758231 7.895654 5.652370 4.856434 47 H 5.851608 9.725768 11.459011 3.487131 8.960673 48 H 4.857414 7.640474 9.767596 3.493105 7.258005 11 12 13 14 15 11 C 0.000000 12 C 2.564189 0.000000 13 C 2.539328 2.551607 0.000000 14 C 1.538905 3.925881 3.111049 0.000000 15 C 1.511187 2.911368 3.892399 2.498037 0.000000 16 C 3.186402 3.124889 1.394695 3.889247 4.502930 17 C 3.569818 3.673280 1.399092 3.638750 4.940322 18 C 3.691089 4.444505 5.949548 4.299662 2.229469 19 C 4.458953 4.434596 2.455418 4.903179 5.836041 20 C 4.743909 4.843232 2.445430 4.698388 6.187289 21 C 4.944517 2.548615 3.677342 6.179129 5.450110 22 C 3.929993 4.588726 6.216401 4.776666 2.449695 23 C 5.078876 5.123952 2.800896 5.217749 6.538493 24 C 4.956430 5.558072 7.095551 5.350541 3.593265 25 C 5.703746 3.495807 4.331437 6.648249 6.188198 26 C 6.188295 6.711750 8.391920 6.619366 4.742997 27 C 5.237711 5.788734 7.118151 5.405533 4.130307 28 C 7.380503 7.833467 9.501621 7.696146 5.990954 29 C 6.601307 7.056439 8.394176 6.677103 5.517271 30 C 7.567843 7.993271 9.512202 7.730565 6.324729 31 C 8.943015 9.313543 10.815274 9.037334 7.736081 32 H 1.092412 2.858953 2.626837 2.152921 2.106368 33 H 2.804087 1.090590 3.480879 4.144016 2.578519 34 H 2.782366 1.088065 2.850975 4.266107 3.106358 35 H 2.171558 4.189405 3.589439 1.088813 2.760610 36 H 2.179938 4.275152 2.748767 1.091583 3.452445 37 H 2.167901 4.721778 4.045086 1.092147 2.718491 38 H 3.233655 2.415774 2.792910 3.783896 3.769306 39 H 3.752770 3.906437 2.131204 3.625100 4.975255 40 H 5.172487 5.114043 3.429327 5.688393 6.470805 41 H 5.620523 5.751267 3.428643 5.388757 7.044510 42 H 5.127732 2.889531 3.960263 6.450674 5.625250 43 H 4.962104 5.465429 7.211624 5.814809 3.507512 44 H 6.558073 4.478289 5.141603 7.373516 7.032810 45 H 6.374758 6.903817 8.654678 6.920129 4.874254 46 H 4.586254 5.177028 6.275939 4.655956 3.721745 47 H 8.318571 8.742421 10.483494 8.665698 6.886944 48 H 7.062377 7.475888 8.645424 7.009141 6.145109 16 17 18 19 20 16 C 0.000000 17 C 2.367538 0.000000 18 C 6.664215 6.879736 0.000000 19 C 1.384869 2.783877 8.021813 0.000000 20 C 2.753467 1.392346 8.207880 2.423431 0.000000 21 C 3.804586 4.392395 6.818563 4.588199 5.093313 22 C 6.660776 7.333563 1.372628 8.004785 8.587510 23 C 2.364447 2.386143 8.684089 1.385552 1.384676 24 C 7.947089 7.877119 1.474112 9.300998 9.242678 25 C 4.977692 4.498114 7.275893 5.680766 5.251945 26 C 9.158217 9.236171 2.515255 10.523040 10.595996 27 C 8.158458 7.674127 2.488368 9.470409 9.049279 28 C 10.359334 10.241875 3.786625 11.720069 11.617861 29 C 9.484440 8.853938 3.768880 10.782125 10.221911 30 C 10.515712 10.080072 4.285778 11.847830 11.457595 31 C 11.864748 11.305280 5.715539 13.184860 12.675976 32 H 2.755126 3.826161 4.313816 3.969410 4.788860 33 H 4.156417 4.517289 3.614390 5.494283 5.777913 34 H 2.921247 4.155857 4.743999 4.204979 5.157202 35 H 4.620551 3.873717 4.125950 5.642228 5.031316 36 H 3.449056 3.007351 5.367032 4.226675 3.858986 37 H 4.600467 4.632450 4.300274 5.555967 5.580211 38 H 4.074673 2.987346 4.966727 5.144896 4.310851 39 H 3.347345 1.081584 6.692839 3.865412 2.145887 40 H 2.153133 3.865496 8.658935 1.081675 3.407915 41 H 3.835669 2.164709 8.984509 3.397137 1.082284 42 H 3.712598 4.851828 7.079565 4.419961 5.429275 43 H 7.569326 8.367842 2.215658 8.899952 9.606273 44 H 5.874557 5.072647 7.990504 6.479433 5.741148 45 H 9.275470 9.617938 2.746051 10.637630 10.947933 46 H 7.402904 6.719397 2.675419 8.673679 8.086157 47 H 11.286974 11.269069 4.660234 12.654271 12.642189 48 H 9.828205 8.942899 4.634717 11.076429 10.283176 21 22 23 24 25 21 C 0.000000 22 C 6.870314 0.000000 23 C 5.156293 8.855151 0.000000 24 C 7.801159 2.544372 9.856008 0.000000 25 C 2.095198 7.689272 5.777295 7.955981 0.000000 26 C 8.865373 3.038847 11.153576 1.404022 9.093842 27 C 7.936357 3.780955 9.838392 1.403582 7.731680 28 C 9.893338 4.422467 12.270822 2.428525 9.907038 29 C 9.067962 4.964160 11.085040 2.427551 8.669308 30 C 9.993637 5.233069 12.249377 2.811834 9.721354 31 C 11.215148 6.639105 13.529109 4.241608 10.791062 32 H 5.003056 4.219153 4.819604 5.695323 6.108596 33 H 3.212687 3.845516 6.159024 4.623724 3.869892 34 H 2.657716 4.569908 5.149122 6.000944 4.149677 35 H 6.443205 4.896869 5.784657 4.926858 6.586419 36 H 6.227956 5.798092 4.371277 6.417180 6.679789 37 H 7.056751 4.639862 5.964371 5.357925 7.660822 38 H 3.728348 5.706690 5.205840 5.651809 3.216568 39 H 4.778464 7.338139 3.369604 7.524267 4.449997 40 H 5.083700 8.489722 2.159892 10.000556 6.409032 41 H 5.887297 9.465658 2.141876 9.927495 5.739154 42 H 1.079268 6.924149 5.219430 8.178675 3.152072 43 H 7.597917 1.078052 9.815602 2.951713 8.485760 44 H 3.137397 8.515730 6.393212 8.530487 1.079093 45 H 9.040977 2.744280 11.383282 2.163147 9.496361 46 H 7.317190 4.043505 8.943593 2.145634 7.002438 47 H 10.756521 5.082350 13.255425 3.409828 10.831003 48 H 9.375813 5.903282 11.250645 3.408694 8.745671 26 27 28 29 30 26 C 0.000000 27 C 2.412939 0.000000 28 C 1.385927 2.788506 0.000000 29 C 2.785727 1.387427 2.422418 0.000000 30 C 2.415980 2.417652 1.403387 1.401998 0.000000 31 C 3.723168 3.726275 2.455892 2.457296 1.429775 32 H 6.817053 6.150794 8.085875 7.531257 8.408134 33 H 5.734414 4.891317 6.823744 6.130302 7.003193 34 H 7.042988 6.444769 8.256671 7.751671 8.579065 35 H 6.255842 4.727808 7.198191 5.913400 7.060118 36 H 7.702449 6.398957 8.764437 7.640073 8.746422 37 H 6.504306 5.567610 7.604586 6.817844 7.750666 38 H 6.991267 5.283549 7.841703 6.360570 7.575291 39 H 8.914973 7.142071 9.814583 8.231533 9.518618 40 H 11.161439 10.279763 12.406551 11.617650 12.625428 41 H 11.306565 9.607720 12.259239 10.706844 11.994709 42 H 9.173306 8.477925 10.282061 9.665451 10.514932 43 H 2.933700 4.323190 4.269512 5.324934 5.312812 44 H 9.666071 8.157313 10.367882 8.972847 10.056681 45 H 1.083271 3.401380 2.129643 3.868854 3.389844 46 H 3.390298 1.081964 3.870419 2.147583 3.400883 47 H 2.146901 3.871464 1.082972 3.403107 2.155444 48 H 3.868813 2.147304 3.403247 1.083094 2.153974 31 32 33 34 35 31 C 0.000000 32 H 9.809397 0.000000 33 H 8.317425 3.294365 0.000000 34 H 9.938827 2.658545 1.774930 0.000000 35 H 8.302453 3.059394 4.232600 4.754374 0.000000 36 H 10.027167 2.499741 4.723030 4.580711 1.774560 37 H 9.060994 2.475988 4.849934 4.905843 1.772059 38 H 8.740764 4.054953 2.573789 3.470213 3.472430 39 H 10.675938 4.279641 4.556434 4.612059 3.545001 40 H 13.988554 4.504335 6.168822 4.682188 6.518700 41 H 13.153388 5.758867 6.632143 6.157227 5.579865 42 H 11.782880 4.960344 3.606341 2.563130 6.870910 43 H 6.648546 5.150745 4.690613 5.348058 5.951311 44 H 11.028951 7.044028 4.760941 5.200436 7.195097 45 H 4.583678 6.848654 5.956654 7.071066 6.716066 46 H 4.602164 5.586353 4.387989 5.939112 3.879433 47 H 2.674241 8.961909 7.720124 9.098182 8.213088 48 H 2.676627 8.059522 6.606619 8.271547 6.130924 36 37 38 39 40 36 H 0.000000 37 H 1.769736 0.000000 38 H 3.997564 4.815357 0.000000 39 H 3.118532 4.677095 2.506937 0.000000 40 H 5.043686 6.215615 6.116346 4.947009 0.000000 41 H 4.502923 6.268103 4.861644 2.495725 4.294223 42 H 6.486421 7.228361 4.549852 5.414258 4.699175 43 H 6.830440 5.599365 6.700834 8.396746 9.313999 44 H 7.375387 8.416765 3.748330 4.866496 7.241257 45 H 8.006399 6.709864 7.522934 9.408405 11.186232 46 H 5.579007 4.967712 4.363337 6.128599 9.537684 47 H 9.744482 8.512006 8.874557 10.869435 13.301426 48 H 7.890105 7.235264 6.436683 8.213865 11.970922 41 42 43 44 45 41 H 0.000000 42 H 6.311322 0.000000 43 H 10.504678 7.578812 0.000000 44 H 6.051398 4.164833 9.313191 0.000000 45 H 11.727625 9.225787 2.278959 10.149768 0.000000 46 H 8.597671 7.925332 4.791455 7.403918 4.293469 47 H 13.305387 11.097239 4.720364 11.298367 2.452662 48 H 10.667314 10.064516 6.343631 8.930313 4.951910 46 47 48 46 H 0.000000 47 H 4.953382 0.000000 48 H 2.479154 4.296806 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2708261 0.0620965 0.0589552 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2502420133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3077.1932724375 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 5.88D-07 NBFU= 803 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86088776 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90725 -24.72308 -24.71139 -19.13756 -14.42812 Alpha occ. eigenvalues -- -14.36575 -14.33535 -14.32690 -14.31732 -10.29480 Alpha occ. eigenvalues -- -10.28973 -10.28091 -10.26395 -10.26279 -10.24957 Alpha occ. eigenvalues -- -10.24286 -10.23882 -10.23001 -10.22824 -10.22144 Alpha occ. eigenvalues -- -10.21866 -10.21715 -10.21430 -10.21274 -10.21034 Alpha occ. eigenvalues -- -10.20985 -10.20758 -10.20543 -10.20511 -10.19798 Alpha occ. eigenvalues -- -10.17621 -7.99357 -5.95616 -5.95258 -5.94991 Alpha occ. eigenvalues -- -1.25993 -1.25123 -1.10988 -1.05380 -0.99429 Alpha occ. eigenvalues -- -0.93276 -0.91932 -0.90227 -0.89156 -0.87261 Alpha occ. eigenvalues -- -0.84288 -0.82602 -0.81471 -0.79279 -0.78754 Alpha occ. eigenvalues -- -0.77982 -0.76569 -0.74585 -0.69233 -0.67357 Alpha occ. eigenvalues -- -0.66226 -0.65753 -0.65644 -0.64451 -0.62730 Alpha occ. eigenvalues -- -0.62141 -0.60780 -0.59015 -0.57522 -0.56749 Alpha occ. eigenvalues -- -0.56179 -0.55590 -0.54413 -0.53512 -0.52219 Alpha occ. eigenvalues -- -0.51758 -0.50864 -0.49859 -0.49376 -0.49046 Alpha occ. eigenvalues -- -0.48370 -0.47783 -0.47443 -0.46801 -0.46213 Alpha occ. eigenvalues -- -0.45925 -0.45612 -0.45206 -0.44843 -0.44407 Alpha occ. eigenvalues -- -0.43314 -0.42126 -0.41795 -0.41293 -0.40830 Alpha occ. eigenvalues -- -0.39975 -0.39245 -0.39031 -0.38606 -0.38433 Alpha occ. eigenvalues -- -0.37956 -0.37727 -0.36981 -0.36735 -0.36188 Alpha occ. eigenvalues -- -0.34472 -0.34190 -0.32096 -0.31435 -0.30980 Alpha occ. eigenvalues -- -0.30529 -0.29993 -0.29480 -0.29164 -0.28757 Alpha occ. eigenvalues -- -0.28577 -0.27449 -0.24641 Alpha virt. eigenvalues -- -0.08215 -0.05373 -0.04676 -0.03867 -0.03309 Alpha virt. eigenvalues -- -0.03076 -0.02452 -0.01940 -0.00774 -0.00549 Alpha virt. eigenvalues -- -0.00027 0.00212 0.00548 0.01093 0.01231 Alpha virt. eigenvalues -- 0.01468 0.01704 0.01800 0.01999 0.02196 Alpha virt. eigenvalues -- 0.02575 0.02842 0.03669 0.03870 0.03990 Alpha virt. eigenvalues -- 0.04443 0.04608 0.04666 0.04877 0.05655 Alpha virt. eigenvalues -- 0.05979 0.06060 0.06295 0.06854 0.06965 Alpha virt. eigenvalues -- 0.07497 0.07700 0.07891 0.08082 0.08338 Alpha virt. eigenvalues -- 0.08618 0.08855 0.08949 0.09383 0.09654 Alpha virt. eigenvalues -- 0.09821 0.10036 0.10143 0.10422 0.10686 Alpha virt. eigenvalues -- 0.10694 0.11103 0.11264 0.11413 0.11590 Alpha virt. eigenvalues -- 0.11737 0.11854 0.11993 0.12252 0.12429 Alpha virt. eigenvalues -- 0.12544 0.12718 0.12826 0.12947 0.13232 Alpha virt. eigenvalues -- 0.13532 0.13572 0.13805 0.14000 0.14049 Alpha virt. eigenvalues -- 0.14318 0.14517 0.14750 0.15039 0.15371 Alpha virt. eigenvalues -- 0.15431 0.15722 0.15770 0.16002 0.16155 Alpha virt. eigenvalues -- 0.16229 0.16648 0.16899 0.17067 0.17167 Alpha virt. eigenvalues -- 0.17243 0.17690 0.17876 0.17913 0.18475 Alpha virt. eigenvalues -- 0.18748 0.19016 0.19056 0.19287 0.19402 Alpha virt. eigenvalues -- 0.19885 0.19928 0.20339 0.20515 0.20884 Alpha virt. eigenvalues -- 0.21152 0.21238 0.21737 0.22025 0.22166 Alpha virt. eigenvalues -- 0.22349 0.22446 0.22729 0.22909 0.23424 Alpha virt. eigenvalues -- 0.23581 0.23744 0.23921 0.24096 0.24346 Alpha virt. eigenvalues -- 0.24653 0.24953 0.25203 0.25437 0.25537 Alpha virt. eigenvalues -- 0.25657 0.25704 0.26027 0.26272 0.26650 Alpha virt. eigenvalues -- 0.26919 0.26990 0.27287 0.27651 0.27696 Alpha virt. eigenvalues -- 0.27751 0.27882 0.28195 0.28352 0.28748 Alpha virt. eigenvalues -- 0.28837 0.29090 0.29311 0.29468 0.30125 Alpha virt. eigenvalues -- 0.30261 0.30547 0.30635 0.30691 0.30810 Alpha virt. eigenvalues -- 0.31406 0.31605 0.32017 0.32130 0.32602 Alpha virt. eigenvalues -- 0.32702 0.33040 0.33188 0.33785 0.34006 Alpha virt. eigenvalues -- 0.34256 0.34418 0.34711 0.35225 0.35405 Alpha virt. eigenvalues -- 0.35863 0.36021 0.36287 0.36599 0.37180 Alpha virt. eigenvalues -- 0.37499 0.37600 0.38067 0.38492 0.38777 Alpha virt. eigenvalues -- 0.39410 0.39685 0.40006 0.40485 0.40616 Alpha virt. eigenvalues -- 0.41011 0.41206 0.41376 0.41975 0.42658 Alpha virt. eigenvalues -- 0.42951 0.43461 0.43606 0.43791 0.44542 Alpha virt. eigenvalues -- 0.44561 0.45209 0.46069 0.46260 0.46594 Alpha virt. eigenvalues -- 0.47113 0.47425 0.47604 0.48721 0.49331 Alpha virt. eigenvalues -- 0.49915 0.50467 0.50842 0.52424 0.53369 Alpha virt. eigenvalues -- 0.53828 0.54033 0.54696 0.55282 0.55343 Alpha virt. eigenvalues -- 0.55994 0.56637 0.56989 0.57414 0.57823 Alpha virt. eigenvalues -- 0.58168 0.58592 0.58938 0.59236 0.59597 Alpha virt. eigenvalues -- 0.59738 0.60212 0.61344 0.61602 0.62079 Alpha virt. eigenvalues -- 0.62390 0.62833 0.63005 0.63439 0.63751 Alpha virt. eigenvalues -- 0.63861 0.64372 0.64728 0.64996 0.65217 Alpha virt. eigenvalues -- 0.66204 0.66602 0.67386 0.67770 0.68257 Alpha virt. eigenvalues -- 0.68556 0.68676 0.69485 0.69694 0.69845 Alpha virt. eigenvalues -- 0.70210 0.70936 0.71573 0.71775 0.71904 Alpha virt. eigenvalues -- 0.72436 0.72766 0.73434 0.73682 0.74344 Alpha virt. eigenvalues -- 0.75040 0.75335 0.75842 0.76082 0.76246 Alpha virt. eigenvalues -- 0.76556 0.76916 0.77532 0.77836 0.78351 Alpha virt. eigenvalues -- 0.78863 0.79548 0.79937 0.80182 0.80799 Alpha virt. eigenvalues -- 0.81472 0.81942 0.82407 0.82750 0.83900 Alpha virt. eigenvalues -- 0.84215 0.85556 0.85852 0.86611 0.87325 Alpha virt. eigenvalues -- 0.87464 0.88073 0.88640 0.89111 0.89297 Alpha virt. eigenvalues -- 0.89546 0.89943 0.90211 0.90609 0.90881 Alpha virt. eigenvalues -- 0.91478 0.91975 0.92270 0.92742 0.93336 Alpha virt. eigenvalues -- 0.93745 0.94225 0.94353 0.94948 0.95444 Alpha virt. eigenvalues -- 0.96023 0.96546 0.97016 0.97288 0.98052 Alpha virt. eigenvalues -- 0.98562 0.98910 0.99103 1.00139 1.00726 Alpha virt. eigenvalues -- 1.00986 1.01119 1.02156 1.02666 1.03007 Alpha virt. eigenvalues -- 1.03447 1.04268 1.04878 1.05398 1.05611 Alpha virt. eigenvalues -- 1.05690 1.06090 1.07171 1.07652 1.08295 Alpha virt. eigenvalues -- 1.08935 1.09943 1.10273 1.11117 1.12226 Alpha virt. eigenvalues -- 1.13145 1.13455 1.14009 1.15312 1.15782 Alpha virt. eigenvalues -- 1.17068 1.17359 1.17912 1.18667 1.20340 Alpha virt. eigenvalues -- 1.20883 1.23009 1.23520 1.24860 1.26787 Alpha virt. eigenvalues -- 1.27626 1.28229 1.28877 1.29191 1.30005 Alpha virt. eigenvalues -- 1.30543 1.31501 1.32279 1.33090 1.34177 Alpha virt. eigenvalues -- 1.34902 1.36084 1.37036 1.37496 1.38601 Alpha virt. eigenvalues -- 1.39346 1.41026 1.42568 1.43678 1.43897 Alpha virt. eigenvalues -- 1.44647 1.45009 1.46297 1.47103 1.47960 Alpha virt. eigenvalues -- 1.48618 1.49175 1.49644 1.49977 1.50239 Alpha virt. eigenvalues -- 1.50981 1.51364 1.51919 1.52036 1.52502 Alpha virt. eigenvalues -- 1.53249 1.54322 1.54553 1.54865 1.55334 Alpha virt. eigenvalues -- 1.55976 1.57032 1.57497 1.58537 1.58855 Alpha virt. eigenvalues -- 1.59422 1.59926 1.60503 1.61151 1.61298 Alpha virt. eigenvalues -- 1.62019 1.62809 1.63990 1.64633 1.66032 Alpha virt. eigenvalues -- 1.66556 1.67248 1.67603 1.67725 1.68349 Alpha virt. eigenvalues -- 1.68963 1.69229 1.70334 1.71337 1.71782 Alpha virt. eigenvalues -- 1.72764 1.73305 1.73665 1.74027 1.74610 Alpha virt. eigenvalues -- 1.75094 1.75389 1.75707 1.76967 1.77650 Alpha virt. eigenvalues -- 1.78173 1.78711 1.79509 1.80614 1.81424 Alpha virt. eigenvalues -- 1.82268 1.82928 1.83941 1.85369 1.87079 Alpha virt. eigenvalues -- 1.87457 1.88456 1.88526 1.89772 1.89947 Alpha virt. eigenvalues -- 1.91046 1.91451 1.92282 1.92815 1.93409 Alpha virt. eigenvalues -- 1.94611 1.94709 1.95122 1.95438 1.96240 Alpha virt. eigenvalues -- 1.96709 1.97509 1.98238 1.98501 1.98792 Alpha virt. eigenvalues -- 1.99400 2.00296 2.00829 2.02311 2.04314 Alpha virt. eigenvalues -- 2.04959 2.05687 2.06340 2.07065 2.08243 Alpha virt. eigenvalues -- 2.08544 2.08756 2.09839 2.10379 2.11206 Alpha virt. eigenvalues -- 2.11681 2.12042 2.13199 2.13510 2.14771 Alpha virt. eigenvalues -- 2.15740 2.16540 2.18686 2.20160 2.20468 Alpha virt. eigenvalues -- 2.21887 2.23451 2.24281 2.26507 2.27334 Alpha virt. eigenvalues -- 2.28073 2.30453 2.30930 2.31562 2.33307 Alpha virt. eigenvalues -- 2.33608 2.34510 2.35271 2.35934 2.37646 Alpha virt. eigenvalues -- 2.39104 2.40583 2.42785 2.42937 2.43798 Alpha virt. eigenvalues -- 2.44345 2.45313 2.45719 2.46408 2.46482 Alpha virt. eigenvalues -- 2.48646 2.51130 2.52149 2.54237 2.55143 Alpha virt. eigenvalues -- 2.57378 2.58625 2.59510 2.60375 2.60603 Alpha virt. eigenvalues -- 2.61603 2.62214 2.62532 2.63232 2.63779 Alpha virt. eigenvalues -- 2.64985 2.65677 2.66498 2.68167 2.68943 Alpha virt. eigenvalues -- 2.69452 2.70301 2.70386 2.70787 2.71502 Alpha virt. eigenvalues -- 2.71833 2.72927 2.73508 2.74438 2.75026 Alpha virt. eigenvalues -- 2.75754 2.76093 2.77156 2.78255 2.78650 Alpha virt. eigenvalues -- 2.79213 2.80120 2.80355 2.81426 2.81702 Alpha virt. eigenvalues -- 2.81987 2.83581 2.84476 2.85250 2.85534 Alpha virt. eigenvalues -- 2.85972 2.86868 2.88188 2.89073 2.90092 Alpha virt. eigenvalues -- 2.90790 2.91161 2.92112 2.93354 2.94660 Alpha virt. eigenvalues -- 2.95083 2.95521 2.97568 2.98066 2.98422 Alpha virt. eigenvalues -- 2.98787 3.00863 3.02505 3.03162 3.05203 Alpha virt. eigenvalues -- 3.06106 3.07584 3.07846 3.09375 3.09719 Alpha virt. eigenvalues -- 3.11038 3.12570 3.13707 3.13897 3.14349 Alpha virt. eigenvalues -- 3.16420 3.18200 3.19887 3.19952 3.20667 Alpha virt. eigenvalues -- 3.21996 3.24897 3.25419 3.27047 3.29121 Alpha virt. eigenvalues -- 3.32785 3.35118 3.36805 3.38474 3.42222 Alpha virt. eigenvalues -- 3.43070 3.46757 3.49426 3.51439 3.52867 Alpha virt. eigenvalues -- 3.54425 3.55728 3.57143 3.57373 3.61073 Alpha virt. eigenvalues -- 3.62702 3.66811 3.68348 3.70512 3.73559 Alpha virt. eigenvalues -- 3.76962 3.77153 3.77924 3.80996 3.81503 Alpha virt. eigenvalues -- 3.82481 3.83763 3.84172 3.88441 3.90276 Alpha virt. eigenvalues -- 3.91470 3.92351 3.93659 3.94116 3.96869 Alpha virt. eigenvalues -- 3.98676 3.98749 4.00005 4.00975 4.03025 Alpha virt. eigenvalues -- 4.05839 4.06389 4.06987 4.09555 4.10921 Alpha virt. eigenvalues -- 4.12034 4.15146 4.15887 4.18503 4.20107 Alpha virt. eigenvalues -- 4.23606 4.27232 4.32678 4.46325 4.47805 Alpha virt. eigenvalues -- 4.58549 4.62242 4.66200 4.80141 4.80720 Alpha virt. eigenvalues -- 4.82375 4.85556 4.86762 5.07400 5.09023 Alpha virt. eigenvalues -- 5.23906 5.42234 5.49953 5.71921 6.31861 Alpha virt. eigenvalues -- 6.38217 6.42824 6.50852 6.70523 6.79179 Alpha virt. eigenvalues -- 8.05560 17.30512 17.50609 17.53691 23.54796 Alpha virt. eigenvalues -- 23.58461 23.75083 23.76626 23.84934 23.86291 Alpha virt. eigenvalues -- 23.88035 23.89185 23.92195 23.92741 23.93681 Alpha virt. eigenvalues -- 23.93874 23.96649 24.00144 24.00886 24.05130 Alpha virt. eigenvalues -- 24.07611 24.07769 24.09227 24.15949 24.16020 Alpha virt. eigenvalues -- 24.46244 35.47705 35.52346 35.65752 35.67784 Alpha virt. eigenvalues -- 35.89445 50.00522 66.78440 66.81772 189.24513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.176291 -0.006923 0.000016 0.006494 -0.063453 0.502216 2 F -0.006923 8.996594 -0.000733 0.000308 0.012712 -0.000296 3 F 0.000016 -0.000733 9.139625 0.000004 -0.000013 0.000000 4 O 0.006494 0.000308 0.000004 7.824117 0.024386 0.012755 5 N -0.063453 0.012712 -0.000013 0.024386 8.092540 -0.017634 6 N 0.502216 -0.000296 0.000000 0.012755 -0.017634 7.018566 7 N -0.014657 -0.003906 -0.000058 0.079589 0.177792 -0.002423 8 N -0.000072 -0.000035 0.000027 -0.000695 0.078130 -0.000481 9 N 0.000042 -0.000000 0.000000 -0.000000 -0.000000 0.000012 10 C -0.626358 -0.067611 0.002965 0.598915 -0.767313 -0.248081 11 C 0.278048 -0.051462 0.001446 -0.032591 -0.168182 -0.313013 12 C 0.503493 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0.001985 0.000065 0.000268 0.001367 -0.000157 29 C -0.349233 -0.011079 -0.008823 -0.001073 -0.016376 0.001115 30 C -12.486565 -0.002155 0.000486 0.000559 0.000050 -0.000144 31 C 24.484838 -0.000337 -0.000285 0.000120 -0.000674 -0.000048 32 H -0.000337 0.796122 -0.009116 -0.011097 0.009128 -0.032845 33 H -0.000285 -0.009116 0.674941 -0.067163 -0.000178 0.004016 34 H 0.000120 -0.011097 -0.067163 0.625436 -0.000394 -0.000536 35 H -0.000674 0.009128 -0.000178 -0.000394 0.468526 -0.031688 36 H -0.000048 -0.032845 0.004016 -0.000536 -0.031688 0.613136 37 H 0.000302 -0.012028 -0.001765 0.000633 -0.026347 -0.049401 38 H 0.000156 -0.010701 0.000740 0.005331 0.003920 -0.003148 39 H -0.000000 -0.000658 0.003015 -0.003715 -0.004949 0.000953 40 H 0.000000 -0.003039 0.000103 -0.000619 -0.000076 -0.001021 41 H 0.000000 0.002107 -0.000304 0.001047 0.000550 -0.003691 42 H -0.000004 0.002131 -0.001636 -0.023789 0.000061 -0.000448 43 H 0.001169 -0.000049 -0.004229 0.003826 -0.000292 0.000248 44 H 0.000001 -0.000176 -0.000895 0.000409 -0.000016 0.000046 45 H 0.037342 0.000308 -0.000625 -0.000434 0.000204 -0.000062 46 H 0.063103 -0.001516 -0.008950 0.000081 -0.006392 -0.000692 47 H -0.111863 0.000015 0.000011 0.000010 -0.000047 0.000003 48 H -0.121919 0.000086 0.000161 -0.000018 0.000616 0.000058 37 38 39 40 41 42 1 S 0.022042 -0.003087 -0.000106 0.001293 -0.000180 0.005330 2 F -0.000922 -0.000583 0.001015 -0.014906 0.000592 0.000416 3 F -0.000003 -0.000095 0.001217 -0.018750 -0.024289 -0.000100 4 O -0.001167 0.176114 0.017301 -0.000146 0.000199 -0.000092 5 N -0.001548 -0.026047 0.001405 -0.001078 -0.002425 -0.159581 6 N -0.009872 -0.013620 0.002806 -0.000180 -0.000070 0.000239 7 N -0.002568 0.009730 -0.018601 -0.002007 -0.000901 0.008236 8 N 0.000021 0.006402 -0.001034 0.000350 0.000310 -0.070226 9 N -0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 C -0.201924 0.184744 -0.054771 0.020453 0.048380 -0.024634 11 C 0.051042 -0.105130 0.067741 0.000630 0.009067 0.008014 12 C 0.021872 -0.169875 0.007166 0.007329 0.026752 0.057202 13 C -0.041472 0.147365 -0.108387 0.048522 -0.004874 -0.027727 14 C 0.402664 0.023398 0.003076 0.005714 -0.000423 -0.000510 15 C 0.133859 0.039559 0.028449 -0.008643 0.005466 0.000644 16 C 0.000326 0.014889 0.058023 -0.289106 -0.023686 0.022712 17 C -0.025884 0.032215 0.340659 0.048421 -0.030968 -0.009837 18 C -0.007315 -0.058487 0.006620 -0.000812 -0.000286 0.004200 19 C 0.020425 -0.025965 0.111070 0.773351 -0.077084 0.009311 20 C 0.001512 0.020180 -0.175413 -0.044980 0.574691 -0.002406 21 C 0.000738 -0.003270 0.010321 -0.001770 -0.000453 0.465482 22 C -0.017409 0.011278 -0.001112 -0.000325 0.000059 -0.001425 23 C -0.006631 0.015090 0.016602 -0.277840 -0.213110 0.006368 24 C -0.005819 -0.008516 -0.000774 -0.000026 -0.000012 -0.000184 25 C -0.000144 -0.012962 0.002010 -0.000125 -0.002286 0.030793 26 C -0.002991 -0.002016 0.000084 -0.000022 -0.000009 0.000103 27 C 0.013969 0.000984 0.000960 0.000051 0.000023 -0.000108 28 C -0.000896 -0.000111 -0.000036 -0.000001 -0.000001 -0.000009 29 C 0.005707 0.000557 0.000888 0.000009 0.000004 -0.000041 30 C 0.001175 0.001334 -0.000017 0.000000 0.000002 -0.000027 31 C 0.000302 0.000156 -0.000000 0.000000 0.000000 -0.000004 32 H -0.012028 -0.010701 -0.000658 -0.003039 0.002107 0.002131 33 H -0.001765 0.000740 0.003015 0.000103 -0.000304 -0.001636 34 H 0.000633 0.005331 -0.003715 -0.000619 0.001047 -0.023789 35 H -0.026347 0.003920 -0.004949 -0.000076 0.000550 0.000061 36 H -0.049401 -0.003148 0.000953 -0.001021 -0.003691 -0.000448 37 H 0.575445 -0.001325 0.001883 0.000255 0.000213 -0.000028 38 H -0.001325 0.448496 -0.010492 0.000004 0.000740 0.000336 39 H 0.001883 -0.010492 0.500913 0.002393 -0.020753 0.000999 40 H 0.000255 0.000004 0.002393 0.515763 -0.002356 -0.000376 41 H 0.000213 0.000740 -0.020753 -0.002356 0.515637 -0.000353 42 H -0.000028 0.000336 0.000999 -0.000376 -0.000353 0.536044 43 H -0.001307 0.000109 -0.000025 -0.000011 0.000001 -0.000027 44 H 0.000016 -0.001614 0.000107 -0.000002 -0.000099 0.000681 45 H 0.000346 0.000036 0.000011 0.000000 -0.000000 0.000007 46 H 0.002139 -0.005091 0.000720 0.000002 -0.000029 0.000040 47 H -0.000031 -0.000020 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000119 0.000174 -0.000016 -0.000000 -0.000000 0.000000 43 44 45 46 47 48 1 S -0.149620 -0.000012 0.053991 0.013713 -0.003288 -0.000609 2 F -0.000063 0.000028 0.000001 -0.000032 -0.000000 0.000000 3 F -0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000340 -0.001052 0.000017 0.001769 -0.000003 -0.000140 5 N -0.000833 -0.006098 -0.000121 -0.001685 0.000004 -0.000068 6 N -0.008825 0.000120 0.001742 0.033916 -0.000113 -0.001554 7 N -0.000031 -0.078321 0.000077 -0.002350 -0.000004 0.000059 8 N 0.000014 -0.078905 -0.000004 -0.000065 0.000000 0.000000 9 N -0.000010 -0.000000 -0.000443 -0.000916 0.001109 0.001995 10 C 0.017599 0.022638 0.001699 0.020367 0.000132 0.000520 11 C -0.020543 0.002798 0.001022 -0.011290 0.000025 0.000911 12 C -0.005555 -0.013035 -0.000831 0.004403 0.000001 -0.000703 13 C 0.006352 0.002029 -0.000239 -0.003917 0.000021 0.000130 14 C 0.004072 0.000504 -0.000243 0.000831 -0.000014 0.000768 15 C 0.175090 -0.000031 -0.059045 -0.001631 0.003909 -0.003358 16 C 0.000145 -0.002594 0.000087 -0.006900 -0.000002 0.000094 17 C -0.001563 -0.006995 0.000089 0.005704 -0.000003 -0.000268 18 C -0.178365 0.000417 0.014808 -0.052877 -0.008643 0.001931 19 C -0.000650 -0.000040 0.000022 0.000305 0.000000 -0.000003 20 C -0.000165 -0.003092 -0.000009 0.001214 -0.000000 -0.000054 21 C -0.000709 0.034600 0.000044 0.000332 -0.000002 -0.000015 22 C 0.556078 -0.000057 -0.081450 0.029734 0.021821 -0.001723 23 C 0.000070 -0.000411 -0.000002 -0.000226 -0.000000 0.000002 24 C -0.039274 0.000159 -0.025414 -0.229348 0.039297 0.092679 25 C -0.000003 0.449408 0.000010 0.000126 0.000001 0.000012 26 C -0.008217 0.000013 0.390872 -0.029476 -0.035397 0.027678 27 C -0.060932 -0.000073 0.003308 0.414078 0.019541 -0.000298 28 C -0.018085 0.000007 0.092082 -0.057070 0.241569 0.080509 29 C -0.010923 -0.000111 -0.041121 0.248936 0.076589 0.185879 30 C -0.004985 -0.000007 -0.031086 -0.067627 0.042451 0.017165 31 C 0.001169 0.000001 0.037342 0.063103 -0.111863 -0.121919 32 H -0.000049 -0.000176 0.000308 -0.001516 0.000015 0.000086 33 H -0.004229 -0.000895 -0.000625 -0.008950 0.000011 0.000161 34 H 0.003826 0.000409 -0.000434 0.000081 0.000010 -0.000018 35 H -0.000292 -0.000016 0.000204 -0.006392 -0.000047 0.000616 36 H 0.000248 0.000046 -0.000062 -0.000692 0.000003 0.000058 37 H -0.001307 0.000016 0.000346 0.002139 -0.000031 -0.000119 38 H 0.000109 -0.001614 0.000036 -0.005091 -0.000020 0.000174 39 H -0.000025 0.000107 0.000011 0.000720 -0.000000 -0.000016 40 H -0.000011 -0.000002 0.000000 0.000002 -0.000000 -0.000000 41 H 0.000001 -0.000099 -0.000000 -0.000029 0.000000 -0.000000 42 H -0.000027 0.000681 0.000007 0.000040 -0.000000 0.000000 43 H 0.464513 -0.000002 -0.022620 0.002164 0.004879 -0.000371 44 H -0.000002 0.503617 0.000000 0.000012 0.000000 0.000002 45 H -0.022620 0.000000 0.639633 -0.008786 -0.039485 0.004554 46 H 0.002164 0.000012 -0.008786 0.542869 0.004730 -0.035903 47 H 0.004879 0.000000 -0.039485 0.004730 0.536163 -0.005439 48 H -0.000371 0.000002 0.004554 -0.035903 -0.005439 0.534371 Mulliken charges: 1 1 S -0.131665 2 F -0.115889 3 F -0.159754 4 O -0.131757 5 N 0.165351 6 N 0.399966 7 N -0.116923 8 N -0.122254 9 N -0.157937 10 C 0.936877 11 C 0.055305 12 C -1.161004 13 C 0.849004 14 C -0.885589 15 C 0.265079 16 C -1.340094 17 C 0.058873 18 C -0.196881 19 C 0.305165 20 C -0.135652 21 C -0.019668 22 C -0.150663 23 C -0.843111 24 C 1.154381 25 C -0.095837 26 C -0.490649 27 C -0.222267 28 C -0.706781 29 C -0.747965 30 C 1.980277 31 C -1.807663 32 H 0.229027 33 H 0.318035 34 H 0.230249 35 H 0.206397 36 H 0.138567 37 H 0.162333 38 H 0.318271 39 H 0.212453 40 H 0.243571 41 H 0.222802 42 H 0.164220 43 H 0.302295 44 H 0.176024 45 H 0.069703 46 H 0.141482 47 H 0.212074 48 H 0.222223 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.131665 2 F -0.115889 3 F -0.159754 4 O 0.186514 5 N 0.165351 6 N 0.399966 7 N -0.116923 8 N -0.122254 9 N -0.157937 10 C 0.936877 11 C 0.284331 12 C -0.612719 13 C 0.849004 14 C -0.378293 15 C 0.265079 16 C -1.340094 17 C 0.271327 18 C -0.196881 19 C 0.548737 20 C 0.087150 21 C 0.144552 22 C 0.151632 23 C -0.843111 24 C 1.154381 25 C 0.080187 26 C -0.420946 27 C -0.080785 28 C -0.494707 29 C -0.525743 30 C 1.980277 31 C -1.807663 Electronic spatial extent (au): = 17583.8861 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1583 Y= -2.6943 Z= 3.4882 Tot= 6.0595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.1409 YY= -194.9961 ZZ= -174.5973 XY= -5.4646 XZ= 22.2160 YZ= -5.3444 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8962 YY= 12.2487 ZZ= 32.6475 XY= -5.4646 XZ= 22.2160 YZ= -5.3444 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -510.5286 YYY= 14.2628 ZZZ= -51.6847 XYY= 13.5079 XXY= -118.1128 XXZ= 186.2391 XZZ= -23.1783 YZZ= 16.6760 YYZ= -41.0786 XYZ= 22.9753 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25983.1690 YYYY= -3200.6699 ZZZZ= -2019.7508 XXXY= -738.0285 XXXZ= 1341.2217 YYYX= 325.0343 YYYZ= 23.3721 ZZZX= 9.8054 ZZZY= 147.6790 XXYY= -4048.4753 XXZZ= -3505.7137 YYZZ= -865.4791 XXYZ= 55.2928 YYXZ= 52.0498 ZZXY= -39.4047 N-N= 3.077193272438D+03 E-N=-1.036267319541D+04 KE= 1.789735180189D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001143540 0.000462591 0.000007035 2 9 0.000716631 0.000234261 -0.000199549 3 9 0.000009980 0.000004441 0.000003966 4 8 0.000800065 0.000111890 0.000543621 5 7 0.000019245 -0.000642224 -0.000092571 6 7 -0.001058783 0.000328078 -0.000704900 7 7 0.000318718 -0.000707625 -0.000460811 8 7 -0.000186442 -0.000170073 0.000097864 9 7 -0.000244677 -0.000081286 0.000109503 10 6 0.000122583 -0.000218016 0.000056137 11 6 -0.000507517 0.000276276 0.000140490 12 6 0.000014133 -0.000367346 0.000611578 13 6 0.000145323 0.000509467 0.000022561 14 6 -0.000065161 0.000117503 0.000087331 15 6 -0.000529064 0.000080276 -0.000337310 16 6 0.000651115 0.000357781 0.000312815 17 6 0.000778396 0.000160750 0.000265378 18 6 0.000660768 0.000350187 -0.000527888 19 6 0.000180549 0.000050924 0.000247498 20 6 0.000422596 0.000160376 -0.000175090 21 6 -0.000482296 -0.001001311 0.000792648 22 6 -0.000154431 0.000025905 0.000205227 23 6 -0.000113322 0.000002303 -0.000009483 24 6 -0.000368198 -0.000116714 0.000274260 25 6 0.000235524 0.000190480 -0.000913230 26 6 -0.000090056 -0.000086718 0.000214179 27 6 -0.000174697 0.000038934 -0.000097396 28 6 0.000195766 0.000019050 0.000060019 29 6 0.000056045 0.000075405 -0.000178308 30 6 -0.000108602 -0.000033259 0.000046595 31 6 -0.000049753 -0.000014698 0.000019623 32 1 -0.000390069 0.000245614 -0.000030274 33 1 0.000048238 -0.000277293 -0.000243850 34 1 0.000133122 -0.000503067 -0.000247588 35 1 -0.000007893 0.000486696 0.000220885 36 1 -0.000293506 0.000483935 0.000094193 37 1 0.000076081 0.000148150 0.000158718 38 1 -0.000089468 -0.000387257 -0.000105682 39 1 -0.000015532 -0.000026474 0.000121806 40 1 0.000194508 0.000084237 -0.000142077 41 1 -0.000127361 -0.000067154 0.000200556 42 1 0.000125900 -0.000427327 -0.000131805 43 1 0.000307508 0.000115045 -0.000117792 44 1 0.000020353 -0.000047179 -0.000048327 45 1 0.000049741 0.000011204 -0.000061154 46 1 -0.000034543 0.000058400 -0.000112525 47 1 0.000007442 -0.000014074 0.000046743 48 1 -0.000055422 -0.000001063 -0.000023616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143540 RMS 0.000329993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004670632 RMS 0.000765866 Search for a local minimum. Step number 1 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00251 0.00618 Eigenvalues --- 0.00931 0.01108 0.01168 0.01329 0.01504 Eigenvalues --- 0.01566 0.01603 0.01695 0.01695 0.01752 Eigenvalues --- 0.01927 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02136 0.02141 0.02152 0.02155 0.02156 Eigenvalues --- 0.02187 0.02195 0.02200 0.02219 0.02227 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02337 Eigenvalues --- 0.02445 0.02491 0.02522 0.03629 0.04221 Eigenvalues --- 0.04770 0.04934 0.05378 0.05521 0.05632 Eigenvalues --- 0.05787 0.06199 0.06951 0.09438 0.12798 Eigenvalues --- 0.15999 0.15999 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 0.16500 Eigenvalues --- 0.16993 0.17001 0.18452 0.22000 0.22030 Eigenvalues --- 0.22377 0.22963 0.23136 0.23506 0.23674 Eigenvalues --- 0.23977 0.24000 0.24617 0.24991 0.24997 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25721 0.27336 0.28189 Eigenvalues --- 0.28529 0.28616 0.31231 0.32415 0.34535 Eigenvalues --- 0.34566 0.34630 0.34745 0.34950 0.35037 Eigenvalues --- 0.35253 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35793 0.35804 0.36083 0.36104 Eigenvalues --- 0.36231 0.37281 0.41022 0.41414 0.42107 Eigenvalues --- 0.42679 0.43069 0.43349 0.45048 0.45128 Eigenvalues --- 0.46382 0.46413 0.46915 0.46949 0.47349 Eigenvalues --- 0.47612 0.47910 0.48199 0.48567 0.50573 Eigenvalues --- 0.51523 0.52542 0.53947 0.54884 0.57610 Eigenvalues --- 0.60759 0.65860 1.30416 RFO step: Lambda=-1.37881979D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09488874 RMS(Int)= 0.00149752 Iteration 2 RMS(Cart)= 0.00368924 RMS(Int)= 0.00006828 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00006827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33858 -0.00043 0.00000 -0.00164 -0.00158 3.33701 R2 3.25930 0.00054 0.00000 0.00182 0.00178 3.26108 R3 2.58359 0.00000 0.00000 0.00001 0.00001 2.58360 R4 2.55235 -0.00001 0.00000 -0.00002 -0.00002 2.55233 R5 2.67242 -0.00012 0.00000 -0.00028 -0.00028 2.67213 R6 1.84084 -0.00037 0.00000 -0.00069 -0.00069 1.84015 R7 2.56966 0.00005 0.00000 -0.00003 -0.00001 2.56965 R8 2.75425 -0.00229 0.00000 -0.00613 -0.00613 2.74812 R9 2.54916 -0.00062 0.00000 -0.00124 -0.00120 2.54795 R10 2.44569 -0.00085 0.00000 -0.00136 -0.00129 2.44440 R11 2.61087 -0.00034 0.00000 -0.00073 -0.00074 2.61013 R12 2.50364 0.00003 0.00000 0.00010 0.00008 2.50371 R13 2.49827 0.00036 0.00000 0.00061 0.00061 2.49888 R14 2.56360 0.00097 0.00000 0.00194 0.00191 2.56550 R15 2.18461 -0.00028 0.00000 -0.00021 -0.00021 2.18440 R16 2.97409 -0.00441 0.00000 -0.01705 -0.01705 2.95704 R17 2.93613 -0.00308 0.00000 -0.01119 -0.01119 2.92494 R18 2.91728 -0.00312 0.00000 -0.01101 -0.01101 2.90627 R19 2.90811 -0.00122 0.00000 -0.00425 -0.00425 2.90386 R20 2.85573 -0.00282 0.00000 -0.00898 -0.00898 2.84675 R21 2.06436 0.00010 0.00000 0.00030 0.00030 2.06466 R22 2.06092 -0.00003 0.00000 -0.00009 -0.00009 2.06082 R23 2.05614 -0.00009 0.00000 -0.00024 -0.00024 2.05590 R24 2.63559 -0.00157 0.00000 -0.00355 -0.00355 2.63204 R25 2.64390 -0.00098 0.00000 -0.00225 -0.00225 2.64165 R26 2.05756 0.00003 0.00000 0.00008 0.00008 2.05764 R27 2.06279 0.00015 0.00000 0.00043 0.00043 2.06322 R28 2.06386 -0.00006 0.00000 -0.00016 -0.00016 2.06370 R29 2.61702 -0.00050 0.00000 -0.00111 -0.00111 2.61592 R30 2.63115 -0.00013 0.00000 -0.00020 -0.00020 2.63095 R31 2.04390 -0.00011 0.00000 -0.00029 -0.00029 2.04360 R32 2.59389 0.00036 0.00000 0.00086 0.00078 2.59467 R33 2.78567 -0.00087 0.00000 -0.00247 -0.00247 2.78320 R34 2.61831 0.00030 0.00000 0.00073 0.00073 2.61904 R35 2.04407 -0.00025 0.00000 -0.00069 -0.00069 2.04338 R36 2.61666 0.00043 0.00000 0.00107 0.00107 2.61773 R37 2.04522 -0.00015 0.00000 -0.00042 -0.00042 2.04480 R38 2.03952 -0.00001 0.00000 -0.00003 -0.00003 2.03949 R39 2.03722 0.00010 0.00000 0.00026 0.00026 2.03749 R40 2.65322 0.00001 0.00000 0.00002 0.00002 2.65324 R41 2.65239 0.00016 0.00000 0.00036 0.00036 2.65274 R42 2.03919 -0.00000 0.00000 -0.00001 -0.00001 2.03918 R43 2.61902 -0.00008 0.00000 -0.00017 -0.00017 2.61885 R44 2.04709 -0.00006 0.00000 -0.00017 -0.00017 2.04691 R45 2.62186 -0.00014 0.00000 -0.00028 -0.00028 2.62157 R46 2.04462 0.00009 0.00000 0.00026 0.00026 2.04487 R47 2.65202 0.00005 0.00000 0.00010 0.00010 2.65212 R48 2.04652 0.00003 0.00000 0.00009 0.00009 2.04661 R49 2.64939 0.00004 0.00000 0.00007 0.00007 2.64947 R50 2.04675 0.00002 0.00000 0.00006 0.00006 2.04681 R51 2.70188 -0.00034 0.00000 -0.00081 -0.00081 2.70107 A1 1.55521 -0.00075 0.00000 -0.00293 -0.00281 1.55240 A2 1.89343 0.00006 0.00000 0.00036 0.00036 1.89379 A3 2.10266 -0.00051 0.00000 -0.00189 -0.00208 2.10058 A4 1.90360 0.00110 0.00000 0.00393 0.00384 1.90745 A5 2.27691 -0.00059 0.00000 -0.00222 -0.00241 2.27450 A6 1.96900 -0.00054 0.00000 -0.00279 -0.00263 1.96637 A7 1.79505 -0.00041 0.00000 -0.00174 -0.00169 1.79336 A8 1.79622 0.00029 0.00000 0.00179 0.00178 1.79800 A9 1.87065 -0.00025 0.00000 0.00365 0.00364 1.87429 A10 1.90324 0.00074 0.00000 0.00648 0.00652 1.90976 A11 1.92677 0.00054 0.00000 0.00938 0.00939 1.93616 A12 1.92234 -0.00043 0.00000 -0.00754 -0.00758 1.91476 A13 1.90373 0.00077 0.00000 0.00178 0.00165 1.90539 A14 1.93604 -0.00133 0.00000 -0.01319 -0.01321 1.92282 A15 1.94475 0.00035 0.00000 -0.00312 -0.00319 1.94156 A16 1.97876 -0.00290 0.00000 -0.02396 -0.02395 1.95481 A17 1.85505 0.00058 0.00000 0.00371 0.00377 1.85882 A18 1.91929 0.00175 0.00000 0.00603 0.00582 1.92511 A19 1.89576 -0.00035 0.00000 0.00884 0.00878 1.90454 A20 1.86573 0.00061 0.00000 0.01038 0.01032 1.87606 A21 1.96147 -0.00467 0.00000 -0.02301 -0.02306 1.93840 A22 1.88892 0.00200 0.00000 0.01482 0.01487 1.90379 A23 1.87384 0.00146 0.00000 0.00104 0.00084 1.87468 A24 1.89014 0.00108 0.00000 0.00698 0.00708 1.89722 A25 1.94382 0.00072 0.00000 -0.00337 -0.00349 1.94033 A26 1.90439 -0.00049 0.00000 0.00464 0.00460 1.90900 A27 2.15451 -0.00259 0.00000 -0.01002 -0.01005 2.14445 A28 2.10633 0.00118 0.00000 0.00497 0.00494 2.11127 A29 2.02225 0.00142 0.00000 0.00522 0.00521 2.02745 A30 1.92487 -0.00066 0.00000 -0.00486 -0.00487 1.92000 A31 1.93360 -0.00054 0.00000 -0.00356 -0.00357 1.93003 A32 1.91642 0.00000 0.00000 0.00102 0.00102 1.91744 A33 1.90156 0.00041 0.00000 0.00064 0.00062 1.90218 A34 1.89690 0.00038 0.00000 0.00274 0.00274 1.89964 A35 1.88973 0.00044 0.00000 0.00431 0.00431 1.89404 A36 1.97713 0.00119 0.00000 0.00471 0.00440 1.98153 A37 2.10382 0.00043 0.00000 0.00245 0.00187 2.10569 A38 2.20181 -0.00160 0.00000 -0.00558 -0.00614 2.19566 A39 2.08437 -0.00088 0.00000 -0.00331 -0.00332 2.08106 A40 2.03276 0.00113 0.00000 0.00470 0.00469 2.03745 A41 2.16605 -0.00025 0.00000 -0.00139 -0.00138 2.16467 A42 2.13520 -0.00081 0.00000 -0.00364 -0.00363 2.13157 A43 2.05721 0.00033 0.00000 0.00138 0.00138 2.05859 A44 2.09073 0.00047 0.00000 0.00226 0.00226 2.09299 A45 1.99547 0.00001 0.00000 0.00019 0.00016 1.99562 A46 2.07692 -0.00019 0.00000 -0.00086 -0.00085 2.07606 A47 2.21079 0.00019 0.00000 0.00065 0.00066 2.21145 A48 2.04518 -0.00033 0.00000 -0.00129 -0.00129 2.04389 A49 2.11382 0.00011 0.00000 0.00028 0.00028 2.11411 A50 2.12418 0.00022 0.00000 0.00101 0.00101 2.12519 A51 2.06758 -0.00011 0.00000 0.00015 0.00015 2.06773 A52 2.12107 0.00026 0.00000 0.00117 0.00117 2.12225 A53 2.09453 -0.00014 0.00000 -0.00132 -0.00132 2.09321 A54 1.92894 -0.00071 0.00000 -0.00326 -0.00323 1.92572 A55 2.14657 -0.00008 0.00000 -0.00102 -0.00106 2.14551 A56 2.20766 0.00079 0.00000 0.00433 0.00428 2.21194 A57 1.92792 0.00009 0.00000 0.00097 0.00091 1.92883 A58 2.10363 0.00029 0.00000 0.00162 0.00164 2.10528 A59 2.25162 -0.00039 0.00000 -0.00261 -0.00259 2.24904 A60 2.06792 -0.00004 0.00000 -0.00049 -0.00049 2.06744 A61 2.08516 -0.00004 0.00000 -0.00048 -0.00048 2.08469 A62 2.13010 0.00008 0.00000 0.00097 0.00096 2.13106 A63 2.12608 -0.00004 0.00000 -0.00019 -0.00019 2.12589 A64 2.08879 -0.00026 0.00000 -0.00108 -0.00108 2.08771 A65 2.06831 0.00030 0.00000 0.00127 0.00127 2.06958 A66 2.00094 -0.00026 0.00000 -0.00071 -0.00073 2.00022 A67 2.12537 0.00007 0.00000 -0.00002 -0.00002 2.12535 A68 2.15687 0.00019 0.00000 0.00075 0.00075 2.15762 A69 2.11223 -0.00016 0.00000 -0.00066 -0.00066 2.11157 A70 2.09953 0.00013 0.00000 0.00062 0.00062 2.10015 A71 2.07139 0.00003 0.00000 0.00003 0.00003 2.07142 A72 2.10947 -0.00016 0.00000 -0.00065 -0.00065 2.10882 A73 2.07340 0.00017 0.00000 0.00090 0.00090 2.07429 A74 2.10031 -0.00001 0.00000 -0.00025 -0.00025 2.10007 A75 2.09489 -0.00015 0.00000 -0.00063 -0.00063 2.09426 A76 2.10004 0.00004 0.00000 0.00008 0.00008 2.10012 A77 2.08825 0.00011 0.00000 0.00055 0.00055 2.08880 A78 2.09716 -0.00016 0.00000 -0.00066 -0.00066 2.09651 A79 2.09830 0.00002 0.00000 -0.00003 -0.00003 2.09827 A80 2.08772 0.00014 0.00000 0.00069 0.00069 2.08841 A81 2.08429 0.00033 0.00000 0.00133 0.00133 2.08562 A82 2.09760 -0.00016 0.00000 -0.00066 -0.00066 2.09694 A83 2.10129 -0.00016 0.00000 -0.00067 -0.00067 2.10062 A84 3.14024 -0.00000 0.00000 -0.00012 -0.00012 3.14011 A85 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D1 0.00873 -0.00012 0.00000 -0.01379 -0.01385 -0.00511 D2 3.12069 0.00055 0.00000 0.04035 0.04056 -3.12194 D3 -0.00681 0.00011 0.00000 0.00855 0.00857 0.00176 D4 3.13155 -0.00000 0.00000 0.00259 0.00258 3.13413 D5 -2.73815 0.00034 0.00000 -0.00228 -0.00229 -2.74044 D6 -0.65750 0.00008 0.00000 -0.00565 -0.00566 -0.66316 D7 1.47368 -0.00074 0.00000 -0.01180 -0.01178 1.46190 D8 3.13525 -0.00046 0.00000 -0.02439 -0.02442 3.11083 D9 -0.00072 0.00004 0.00000 0.00520 0.00523 0.00451 D10 -1.02239 -0.00007 0.00000 0.00230 0.00233 -1.02006 D11 1.06404 -0.00027 0.00000 0.00667 0.00659 1.07063 D12 3.11753 0.00099 0.00000 0.02048 0.02045 3.13798 D13 2.11223 -0.00069 0.00000 -0.03443 -0.03435 2.07787 D14 -2.08453 -0.00089 0.00000 -0.03007 -0.03010 -2.11463 D15 -0.03105 0.00037 0.00000 -0.01626 -0.01624 -0.04728 D16 -0.00305 -0.00004 0.00000 -0.00517 -0.00519 -0.00824 D17 -3.13993 -0.00030 0.00000 -0.01542 -0.01542 3.12783 D18 -3.13828 0.00053 0.00000 0.02835 0.02837 -3.10992 D19 0.00802 0.00027 0.00000 0.01810 0.01813 0.02615 D20 -0.00810 0.00010 0.00000 0.01503 0.01508 0.00698 D21 -3.11808 -0.00066 0.00000 -0.04289 -0.04281 3.12230 D22 0.00273 -0.00003 0.00000 -0.00840 -0.00839 -0.00566 D23 -3.13428 0.00004 0.00000 -0.00279 -0.00279 -3.13706 D24 0.00430 -0.00004 0.00000 -0.00374 -0.00375 0.00055 D25 3.14113 0.00002 0.00000 -0.00033 -0.00033 3.14080 D26 0.00529 0.00001 0.00000 0.00268 0.00268 0.00797 D27 -3.14122 0.00029 0.00000 0.01336 0.01338 -3.12784 D28 -0.00609 0.00002 0.00000 0.00077 0.00077 -0.00532 D29 3.14036 -0.00004 0.00000 -0.00272 -0.00272 3.13764 D30 -0.87591 -0.00022 0.00000 0.00525 0.00518 -0.87072 D31 1.30047 0.00014 0.00000 -0.00779 -0.00774 1.29273 D32 -2.93822 -0.00034 0.00000 -0.00593 -0.00593 -2.94415 D33 -2.94422 -0.00072 0.00000 -0.00050 -0.00057 -2.94479 D34 -0.76785 -0.00036 0.00000 -0.01353 -0.01349 -0.78134 D35 1.27665 -0.00084 0.00000 -0.01168 -0.01168 1.26497 D36 1.21029 0.00070 0.00000 0.01951 0.01946 1.22975 D37 -2.89652 0.00106 0.00000 0.00648 0.00654 -2.88998 D38 -0.85202 0.00058 0.00000 0.00833 0.00834 -0.84368 D39 1.15626 0.00091 0.00000 0.10878 0.10873 1.26499 D40 -0.92946 0.00057 0.00000 0.09985 0.09985 -0.82960 D41 -3.02357 0.00004 0.00000 0.09169 0.09173 -2.93183 D42 -3.07873 0.00078 0.00000 0.11267 0.11259 -2.96614 D43 1.11874 0.00045 0.00000 0.10374 0.10371 1.22245 D44 -0.97537 -0.00008 0.00000 0.09558 0.09559 -0.87978 D45 -0.96931 0.00060 0.00000 0.10125 0.10124 -0.86807 D46 -3.05503 0.00026 0.00000 0.09232 0.09236 -2.96267 D47 1.13405 -0.00027 0.00000 0.08416 0.08424 1.21829 D48 -3.07895 0.00025 0.00000 0.04250 0.04250 -3.03644 D49 0.07866 0.00004 0.00000 0.02898 0.02902 0.10768 D50 1.15317 -0.00022 0.00000 0.03152 0.03149 1.18467 D51 -1.97241 -0.00043 0.00000 0.01800 0.01801 -1.95440 D52 -0.96720 0.00066 0.00000 0.04818 0.04815 -0.91904 D53 2.19041 0.00045 0.00000 0.03467 0.03467 2.22508 D54 1.12500 -0.00106 0.00000 -0.01096 -0.01099 1.11402 D55 -0.98177 -0.00080 0.00000 -0.00622 -0.00625 -0.98802 D56 -3.06828 -0.00101 0.00000 -0.00998 -0.01000 -3.07828 D57 -1.08433 0.00115 0.00000 0.01809 0.01814 -1.06620 D58 3.09208 0.00141 0.00000 0.02284 0.02287 3.11496 D59 1.00557 0.00120 0.00000 0.01908 0.01912 1.02469 D60 -3.12050 -0.00037 0.00000 -0.00285 -0.00286 -3.12336 D61 1.05591 -0.00010 0.00000 0.00190 0.00188 1.05779 D62 -1.03060 -0.00031 0.00000 -0.00186 -0.00188 -1.03247 D63 1.92568 -0.00058 0.00000 -0.04017 -0.04016 1.88552 D64 -1.24964 0.00025 0.00000 0.02163 0.02156 -1.22808 D65 -2.16744 -0.00093 0.00000 -0.05762 -0.05760 -2.22504 D66 0.94043 -0.00010 0.00000 0.00418 0.00412 0.94455 D67 -0.11256 -0.00006 0.00000 -0.03795 -0.03786 -0.15042 D68 2.99531 0.00077 0.00000 0.02385 0.02386 3.01917 D69 0.01345 -0.00012 0.00000 -0.00761 -0.00758 0.00588 D70 -3.13028 -0.00018 0.00000 -0.00986 -0.00982 -3.14010 D71 3.13974 0.00008 0.00000 0.00532 0.00531 -3.13813 D72 -0.00400 0.00002 0.00000 0.00306 0.00307 -0.00092 D73 3.13012 0.00013 0.00000 0.00888 0.00895 3.13907 D74 -0.00183 0.00011 0.00000 0.00822 0.00828 0.00645 D75 0.00338 -0.00003 0.00000 -0.00352 -0.00353 -0.00015 D76 -3.12857 -0.00005 0.00000 -0.00418 -0.00421 -3.13278 D77 -3.14152 -0.00007 0.00000 -0.00316 -0.00314 3.13852 D78 0.00101 -0.00004 0.00000 -0.00205 -0.00204 -0.00103 D79 0.00216 -0.00000 0.00000 -0.00096 -0.00094 0.00122 D80 -3.13849 0.00002 0.00000 0.00016 0.00016 -3.13833 D81 -0.00106 0.00002 0.00000 0.00191 0.00192 0.00086 D82 -3.14135 0.00000 0.00000 0.00061 0.00061 -3.14074 D83 3.13071 0.00004 0.00000 0.00258 0.00260 3.13331 D84 -0.00958 0.00002 0.00000 0.00128 0.00129 -0.00829 D85 0.00398 -0.00007 0.00000 -0.00230 -0.00232 0.00165 D86 -3.13403 0.00005 0.00000 0.00430 0.00429 -3.12974 D87 3.14056 -0.00015 0.00000 -0.00843 -0.00844 3.13212 D88 0.00256 -0.00003 0.00000 -0.00183 -0.00183 0.00073 D89 -3.02069 0.00001 0.00000 0.00074 0.00074 -3.01995 D90 0.12211 0.00003 0.00000 0.00197 0.00198 0.12409 D91 0.12611 0.00009 0.00000 0.00712 0.00711 0.13322 D92 -3.01427 0.00011 0.00000 0.00835 0.00834 -3.00592 D93 3.14139 0.00001 0.00000 0.00044 0.00044 -3.14136 D94 0.00047 -0.00001 0.00000 -0.00090 -0.00091 -0.00044 D95 -0.00115 -0.00001 0.00000 -0.00068 -0.00067 -0.00183 D96 3.14112 -0.00003 0.00000 -0.00202 -0.00202 3.13910 D97 3.14129 -0.00002 0.00000 -0.00092 -0.00093 3.14037 D98 -0.00098 0.00000 0.00000 0.00043 0.00043 -0.00055 D99 -0.00158 0.00000 0.00000 0.00036 0.00036 -0.00122 D100 3.13933 0.00002 0.00000 0.00171 0.00172 3.14105 D101 -3.13491 0.00002 0.00000 0.00088 0.00088 -3.13403 D102 0.01606 0.00003 0.00000 0.00122 0.00122 0.01728 D103 0.00549 -0.00001 0.00000 -0.00034 -0.00034 0.00515 D104 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D105 3.13560 -0.00002 0.00000 -0.00089 -0.00089 3.13471 D106 -0.00550 -0.00000 0.00000 -0.00030 -0.00030 -0.00581 D107 -0.00483 0.00001 0.00000 0.00031 0.00031 -0.00452 D108 3.13726 0.00002 0.00000 0.00089 0.00089 3.13815 D109 -0.00258 0.00000 0.00000 0.00017 0.00017 -0.00242 D110 -3.13950 0.00000 0.00000 0.00015 0.00015 -3.13936 D111 3.12978 -0.00000 0.00000 -0.00017 -0.00017 3.12962 D112 -0.00714 -0.00000 0.00000 -0.00018 -0.00018 -0.00732 D113 0.00127 -0.00000 0.00000 -0.00009 -0.00009 0.00118 D114 -3.13979 0.00000 0.00000 0.00012 0.00012 -3.13968 D115 -3.14082 -0.00002 0.00000 -0.00069 -0.00069 -3.14151 D116 0.00130 -0.00001 0.00000 -0.00048 -0.00048 0.00082 D117 -0.00108 0.00000 0.00000 0.00006 0.00006 -0.00102 D118 -3.14122 -0.00000 0.00000 -0.00010 -0.00010 -3.14132 D119 3.13587 0.00000 0.00000 0.00007 0.00007 3.13595 D120 -0.00427 -0.00000 0.00000 -0.00008 -0.00008 -0.00435 D121 0.00173 -0.00000 0.00000 -0.00009 -0.00009 0.00163 D122 -3.14132 0.00000 0.00000 0.00006 0.00006 -3.14126 D123 -3.14039 -0.00001 0.00000 -0.00030 -0.00030 -3.14069 D124 -0.00025 -0.00000 0.00000 -0.00015 -0.00015 -0.00040 Item Value Threshold Converged? Maximum Force 0.004671 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.511636 0.001800 NO RMS Displacement 0.096285 0.001200 NO Predicted change in Energy=-7.713407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.698826 -1.700189 2.562151 2 9 0 -3.517910 -0.903271 1.782430 3 9 0 -7.046706 -0.975565 -1.311835 4 8 0 -0.837322 0.221145 -1.357328 5 7 0 -2.107217 1.994442 0.698870 6 7 0 1.549005 -1.072529 0.217199 7 7 0 -1.902607 2.727697 -0.427863 8 7 0 -3.558204 3.633932 0.810669 9 7 0 8.657565 0.981612 -1.597536 10 6 0 -1.520087 -0.233887 -0.205692 11 6 0 -0.887672 -1.606127 0.201246 12 6 0 -1.332167 0.788097 0.941457 13 6 0 -3.016727 -0.434267 -0.497493 14 6 0 -0.802707 -2.558591 -1.001631 15 6 0 0.470334 -1.437093 0.831007 16 6 0 -3.942654 -0.759367 0.490893 17 6 0 -3.521193 -0.298739 -1.794133 18 6 0 2.637576 -0.981731 1.062501 19 6 0 -5.293771 -0.946775 0.255086 20 6 0 -4.870680 -0.477582 -2.086074 21 6 0 -3.102894 2.551005 1.417776 22 6 0 2.363242 -1.285481 2.373119 23 6 0 -5.733311 -0.799042 -1.050976 24 6 0 3.938636 -0.571032 0.507769 25 6 0 -2.797664 3.697672 -0.312100 26 6 0 5.112628 -0.596978 1.277431 27 6 0 4.018815 -0.137196 -0.824871 28 6 0 6.326518 -0.198264 0.740739 29 6 0 5.229838 0.263043 -1.370554 30 6 0 6.395360 0.237022 -0.591716 31 6 0 7.645696 0.648667 -1.148701 32 1 0 -1.547768 -2.040488 0.955777 33 1 0 -0.275622 1.050292 1.006618 34 1 0 -1.661082 0.375677 1.892946 35 1 0 -0.132986 -2.147809 -1.755516 36 1 0 -1.789435 -2.705621 -1.445254 37 1 0 -0.418850 -3.529071 -0.680039 38 1 0 -0.938412 1.187943 -1.414764 39 1 0 -2.825800 -0.054865 -2.585614 40 1 0 -5.972352 -1.195595 1.059353 41 1 0 -5.251763 -0.371299 -3.093219 42 1 0 -3.454754 2.137817 2.350652 43 1 0 3.027978 -1.281000 3.222001 44 1 0 -2.899254 4.469268 -1.059599 45 1 0 5.085806 -0.939720 2.304604 46 1 0 3.117246 -0.118515 -1.423007 47 1 0 7.225954 -0.224537 1.343446 48 1 0 5.280151 0.597713 -2.399447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.361639 0.000000 3 F 8.690576 4.693837 0.000000 4 O 4.627482 4.278778 6.323815 0.000000 5 N 4.999599 3.400132 6.104296 2.997526 0.000000 6 N 2.572073 5.305867 8.731186 3.138039 4.796487 7 N 5.942542 4.547365 6.399790 2.877766 1.359800 8 N 7.045767 4.640275 6.158095 4.873451 2.192211 9 N 9.372117 12.775724 15.828338 9.528320 11.053499 10 C 3.838563 2.896895 5.684818 1.414032 2.475562 11 C 2.845997 3.148380 6.373439 2.402210 3.833929 12 C 3.597658 2.888846 6.390915 2.418826 1.454242 13 C 4.976878 2.381008 4.146914 2.432835 2.856067 14 C 3.961312 4.226512 6.449009 2.802615 5.032252 15 C 1.765867 4.134762 7.830113 3.041139 4.293793 16 C 5.169003 1.367182 3.596068 3.744384 3.315954 17 C 6.224936 3.627296 3.622147 2.768436 3.670568 18 C 2.554189 6.197940 9.971100 4.401978 5.612745 19 C 6.465400 2.342724 2.351351 4.880968 4.359108 20 C 7.356640 4.120258 2.362737 4.157795 4.637191 21 C 5.816813 3.498176 5.953245 4.273437 1.348318 22 C 1.725687 5.923085 10.110492 5.140989 5.791892 23 C 7.432304 3.598202 1.350635 5.010523 4.900415 24 C 3.998981 7.572002 11.142368 5.188055 6.570428 25 C 7.044406 5.106318 6.394761 4.125733 2.097562 26 C 4.727497 8.650723 12.437726 6.558444 7.692617 27 C 4.993715 8.011686 11.107915 4.898366 6.662878 28 C 6.102805 9.924460 13.552135 7.476523 8.714218 29 C 6.312726 9.371482 12.339008 6.067319 7.817457 30 C 6.793391 10.257181 13.515846 7.273109 8.777697 31 C 8.218671 11.645863 14.782809 8.496346 10.017183 32 H 2.782701 2.420347 6.042719 3.312125 4.081623 33 H 3.306716 3.864029 7.438206 2.567340 2.083476 34 H 3.213443 2.257373 6.411039 3.356597 2.060401 35 H 4.419788 5.052093 7.026417 2.503315 5.203830 36 H 4.823031 4.080936 5.536226 3.078995 5.175795 37 H 3.886619 4.750026 7.130781 3.833792 5.938112 38 H 5.180512 4.609668 6.480943 0.973763 2.546369 39 H 6.452098 4.503179 4.504026 2.353489 3.937493 40 H 6.856941 2.575381 2.612504 5.849447 5.024495 41 H 8.316169 5.202038 2.600056 4.780334 5.464873 42 H 5.659262 3.094363 6.000757 4.926834 2.136538 43 H 2.456841 6.712949 11.052068 6.177964 6.592795 44 H 8.007836 6.109340 6.849175 4.731464 3.137562 45 H 4.459847 8.619624 12.660085 7.059802 7.932671 46 H 4.922593 7.410530 10.200628 3.969672 6.021791 47 H 6.801926 10.774228 14.536967 8.515236 9.614959 48 H 7.133466 9.856314 12.474355 6.217017 8.131644 6 7 8 9 10 6 N 0.000000 7 N 5.174113 0.000000 8 N 6.970407 2.257482 0.000000 9 N 7.618686 10.767273 12.730250 0.000000 10 C 3.209593 2.994438 4.488534 10.344044 0.000000 11 C 2.494470 4.495319 5.912812 10.052042 1.564797 12 C 3.505372 2.441821 3.615401 10.309155 1.547810 13 C 4.665198 3.353226 4.307520 11.811176 1.537931 14 C 3.037182 5.429901 7.016020 10.118542 2.559765 15 C 1.293522 4.955913 6.476482 8.875737 2.546414 16 C 5.507386 4.143129 4.421666 12.890231 2.574916 17 C 5.509185 3.694026 4.717230 12.247452 2.555734 18 C 1.381220 6.049323 7.730166 6.868098 4.410640 19 C 6.844036 5.046598 4.929882 14.205303 3.867973 20 C 6.846268 4.672573 5.197909 13.615481 3.849896 21 C 6.017604 2.208686 1.322353 12.241874 3.591177 22 C 2.314373 6.492192 7.855278 7.779737 4.778740 23 C 7.396972 5.244088 5.277127 14.510919 4.334186 24 C 2.458916 6.773266 8.600935 5.395489 5.515465 25 C 6.475223 1.324907 1.357606 11.842786 4.135297 26 C 3.748286 7.948271 9.659286 4.829489 6.806203 27 C 2.839140 6.590028 8.620187 4.833915 5.574241 28 C 4.884983 8.811660 10.601808 3.506197 7.903556 29 C 4.225309 7.604929 9.661796 3.509583 6.867701 30 C 5.084921 8.665250 10.610331 2.585277 7.938833 31 C 6.480574 9.798574 11.759180 1.155934 9.256335 32 H 3.327528 4.977545 6.021790 10.945378 2.147926 33 H 2.908404 2.741989 4.181978 9.305276 2.160441 34 H 3.900012 3.313078 3.922578 10.909862 2.189916 35 H 2.806586 5.353950 7.193466 9.332310 2.826500 36 H 4.071354 5.528909 6.957562 11.079652 2.778225 37 H 3.272933 6.435237 7.961556 10.176903 3.506560 38 H 3.736346 2.067483 4.218854 9.599935 1.954942 39 H 5.294367 3.640168 5.067383 11.572305 2.720471 40 H 7.569359 5.845242 5.405024 15.027766 4.727355 41 H 7.596120 5.284387 5.843830 14.054779 4.720392 42 H 6.316293 3.236861 2.149561 12.791922 3.987833 43 H 3.355541 7.328153 8.564396 7.748523 5.790546 44 H 7.220023 2.103679 2.151721 12.083591 4.975030 45 H 4.108997 8.351900 9.892878 5.628115 7.101944 46 H 2.461665 5.855780 7.976954 5.651183 4.795834 47 H 5.849382 9.756221 11.466024 3.486213 8.882182 48 H 4.853657 7.746998 9.881295 3.492472 7.193563 11 12 13 14 15 11 C 0.000000 12 C 2.545151 0.000000 13 C 2.528708 2.530315 0.000000 14 C 1.536658 3.905923 3.109468 0.000000 15 C 1.506437 2.865776 3.863957 2.497389 0.000000 16 C 3.183365 3.067947 1.392817 3.914601 4.477661 17 C 3.553341 3.668310 1.397901 3.622866 4.911160 18 C 3.682256 4.348080 5.891048 4.310763 2.226631 19 C 4.455485 4.378948 2.452340 4.934262 5.813518 20 C 4.729672 4.825864 2.441845 4.696277 6.160880 21 C 4.865069 2.543659 3.547891 6.103471 5.386759 22 C 3.922791 4.472742 6.157032 4.799268 2.446262 23 C 5.069484 5.085162 2.796290 5.235390 6.514152 24 C 4.945567 5.460465 7.028964 5.358080 3.589383 25 C 5.660554 3.490661 4.141892 6.602736 6.192924 26 C 6.179009 6.600507 8.322454 6.635755 4.738774 27 C 5.223437 5.710437 7.049417 5.398285 4.125940 28 C 7.370052 7.724548 9.427891 7.709270 5.986463 29 C 6.586978 6.977176 8.321917 6.670032 5.512732 30 C 7.554373 7.897403 9.436466 7.732765 6.319236 31 C 8.928876 9.219014 10.737042 9.037901 7.730166 32 H 1.092572 2.836826 2.617209 2.157542 2.110068 33 H 2.842497 1.090541 3.461202 4.163522 2.602762 34 H 2.718006 1.087937 2.864957 4.210144 2.992788 35 H 2.166077 4.163081 3.582570 1.088858 2.749402 36 H 2.175552 4.255767 2.750191 1.091811 3.449215 37 H 2.166604 4.701206 4.044762 1.092062 2.729520 38 H 3.228140 2.422127 2.791476 3.771685 3.730799 39 H 3.732203 3.921958 2.130879 3.587555 4.944527 40 H 5.172896 5.047797 3.426239 5.729803 6.451253 41 H 5.605674 5.743348 3.425952 5.380807 7.019819 42 H 5.022646 2.883219 3.862566 6.350386 5.522283 43 H 4.956106 5.337874 7.147730 5.843411 3.504677 44 H 6.522776 4.473366 4.937045 7.334144 7.057875 45 H 6.367940 6.784828 8.588263 6.944532 4.870467 46 H 4.570618 5.119561 6.211433 4.636546 3.718248 47 H 8.309293 8.627193 10.408917 8.683697 6.882681 48 H 7.047166 7.410846 8.574415 6.994091 6.140896 16 17 18 19 20 16 C 0.000000 17 C 2.368786 0.000000 18 C 6.608753 6.823289 0.000000 19 C 1.384284 2.785907 7.972415 0.000000 20 C 2.753433 1.392239 8.157304 2.424908 0.000000 21 C 3.538768 4.314206 6.749774 4.287920 4.957255 22 C 6.601810 7.277790 1.373041 7.951769 8.536201 23 C 2.363342 2.386640 8.635504 1.385936 1.385243 24 C 7.883559 7.811655 1.472806 9.243504 9.183725 25 C 4.671295 4.323333 7.302614 5.303125 4.987697 26 C 9.090828 9.168769 2.513983 10.462346 10.535362 27 C 8.093413 7.603768 2.486611 9.409887 8.984966 28 C 10.287524 10.169222 3.784923 11.654494 11.551888 29 C 9.415143 8.779269 3.766834 10.716935 10.152879 30 C 10.442192 10.003543 4.282842 11.779398 11.387160 31 C 11.788159 11.225577 5.712169 13.112813 12.601856 32 H 2.755516 3.806587 4.318502 3.964810 4.768362 33 H 4.121646 4.494199 3.552318 5.452971 5.745755 34 H 2.908548 4.184423 4.583739 4.198558 5.182872 35 H 4.635482 3.860117 4.120313 5.667336 5.034349 36 H 3.488972 2.985597 5.372063 4.273765 3.856019 37 H 4.632444 4.615278 4.343631 5.595316 5.577393 38 H 4.055739 3.004147 4.861278 5.129773 4.322888 39 H 3.347922 1.081429 6.634479 3.867293 2.147036 40 H 2.152467 3.867158 8.612585 1.081309 3.409242 41 H 3.835391 2.165124 8.937802 3.397659 1.082064 42 H 3.477129 4.808374 6.964725 4.157895 5.341320 43 H 7.504716 8.307712 2.214817 8.841142 9.550389 44 H 5.552597 4.864179 8.054389 6.065940 5.423237 45 H 9.210601 9.554629 2.745617 10.579990 10.891429 46 H 7.342744 6.651247 2.674504 8.616682 8.023437 47 H 11.213862 11.196030 4.658914 12.587679 12.575937 48 H 9.759911 8.867564 4.632810 11.010895 10.212435 21 22 23 24 25 21 C 0.000000 22 C 6.746106 0.000000 23 C 4.923073 8.804273 0.000000 24 C 7.756183 2.543980 9.799400 0.000000 25 C 2.097732 7.660102 5.420737 8.016967 0.000000 26 C 8.799108 3.038699 11.094896 1.404033 9.140205 27 C 7.935656 3.779765 9.777174 1.403771 7.837955 28 C 9.845337 4.422020 12.206992 2.428005 9.976847 29 C 9.079866 4.962901 11.019110 2.427134 8.795327 30 C 9.980451 5.231275 12.181503 2.810216 9.826799 31 C 11.213290 6.636902 13.457461 4.239558 10.911466 32 H 4.869669 4.227870 4.804896 5.697424 6.008014 33 H 3.227175 3.779783 6.118832 4.542853 3.886944 34 H 2.652671 4.380091 5.160396 5.845666 4.146046 35 H 6.400703 4.901060 5.803378 4.918008 6.584345 36 H 6.128152 5.817344 4.398257 6.417287 6.580481 37 H 6.969379 4.700585 5.986164 5.398942 7.617083 38 H 3.816570 5.600607 5.203029 5.529532 3.312314 39 H 4.784817 7.282143 3.370836 7.456075 4.387617 40 H 4.732787 8.438969 2.160528 9.945955 5.991960 41 H 5.788486 9.418327 2.141404 9.872712 5.505792 42 H 1.079254 6.750448 5.038654 8.086797 3.155181 43 H 7.451650 1.078191 9.759652 2.949646 8.438907 44 H 3.139838 8.520243 5.982227 8.638171 1.079090 45 H 8.945749 2.745287 11.328416 2.163457 9.513235 46 H 7.340744 4.042388 8.884475 2.146474 7.126258 47 H 10.695526 5.082499 13.191129 3.409527 10.890247 48 H 9.416049 5.901878 11.183276 3.408450 8.900442 26 27 28 29 30 26 C 0.000000 27 C 2.414022 0.000000 28 C 1.385836 2.789328 0.000000 29 C 2.786611 1.387277 2.423441 0.000000 30 C 2.415506 2.417099 1.403442 1.402037 0.000000 31 C 3.722121 3.725146 2.455098 2.456481 1.429344 32 H 6.822613 6.146550 8.089771 7.526885 8.406846 33 H 5.640928 4.817330 6.724420 6.048206 6.907828 34 H 6.870812 6.317499 8.090657 7.625476 8.432024 35 H 6.254624 4.705967 7.194248 5.892392 7.047067 36 H 7.713486 6.381023 8.771208 7.621597 8.739482 37 H 6.559429 5.587367 7.655904 6.838466 7.786188 38 H 6.859223 5.165082 7.703698 6.237363 7.440825 39 H 8.845092 7.067939 9.739102 8.152959 9.438783 40 H 11.103274 10.222228 12.343354 11.555135 12.559408 41 H 11.250516 9.546928 12.197776 10.641142 11.928246 42 H 9.057093 8.432904 10.184418 9.632460 10.454439 43 H 2.931724 4.320558 4.267241 5.322013 5.309247 44 H 9.763135 8.314703 10.494852 9.158119 10.223535 45 H 1.083178 3.402371 2.129507 3.869648 3.389443 46 H 3.391584 1.082101 3.871379 2.147413 3.400512 47 H 2.146909 3.872333 1.083020 3.404117 2.155870 48 H 3.869726 2.147172 3.404295 1.083123 2.154455 31 32 33 34 35 31 C 0.000000 32 H 9.807148 0.000000 33 H 8.219123 3.342732 0.000000 34 H 9.795012 2.594028 1.777690 0.000000 35 H 8.288329 3.060103 4.228189 4.691943 0.000000 36 H 10.018028 2.503149 4.733940 4.544717 1.775173 37 H 9.094506 2.483189 4.882201 4.838435 1.773768 38 H 8.605145 4.051363 2.514226 3.481806 3.448487 39 H 10.593013 4.256468 4.541906 4.647519 3.510089 40 H 13.918622 4.505721 6.123686 4.663778 6.551976 41 H 13.083040 5.735865 6.602391 6.189734 5.580978 42 H 11.733841 4.800053 3.618842 2.555756 6.801570 43 H 6.644545 5.162368 4.610489 5.147645 5.959759 44 H 11.216100 6.947314 4.779341 5.196929 7.205709 45 H 4.582721 6.858230 5.864283 6.886235 6.721596 46 H 4.601160 5.578077 4.333675 5.837138 3.846116 47 H 2.673849 8.968063 7.616580 8.924216 8.213193 48 H 2.676334 8.052211 6.532436 8.164230 6.103654 36 37 38 39 40 36 H 0.000000 37 H 1.772605 0.000000 38 H 3.985600 4.802081 0.000000 39 H 3.066102 4.636242 2.545132 0.000000 40 H 5.103923 6.269927 6.094511 4.948519 0.000000 41 H 4.489161 6.257157 4.883998 2.498617 4.294481 42 H 6.375036 7.107420 4.627375 5.437845 4.372344 43 H 6.857134 5.671011 6.582364 8.336577 9.256905 44 H 7.270451 8.382714 3.839028 4.775133 6.784140 45 H 8.028000 6.775992 7.392689 9.342950 11.130992 46 H 5.546993 4.968688 4.260899 6.056031 9.483829 47 H 9.757555 8.570733 8.732680 10.793705 13.237030 48 H 7.861396 7.243295 6.323646 8.134308 11.907900 41 42 43 44 45 41 H 0.000000 42 H 6.257846 0.000000 43 H 10.452926 7.380607 0.000000 44 H 5.753346 4.168220 9.302137 0.000000 45 H 11.675826 9.078244 2.278760 10.214509 0.000000 46 H 8.537787 7.907131 4.789096 7.574833 4.294728 47 H 13.243827 10.985113 4.718908 11.416053 2.452661 48 H 10.599128 10.061507 6.340546 9.148049 4.952733 46 47 48 46 H 0.000000 47 H 4.954390 0.000000 48 H 2.478826 4.297847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2823986 0.0623814 0.0597783 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3096.8893265772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3096.8308538896 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.74D-06 NBF= 809 NBsUse= 802 1.00D-06 EigRej= 9.78D-07 NBFU= 802 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.004059 0.015514 0.004059 Rot= 0.999999 -0.001268 0.000024 0.000988 Ang= -0.18 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86101421 A.U. after 15 cycles NFock= 15 Conv=0.99D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000344946 -0.000752222 -0.000439952 2 9 -0.000870569 -0.000837972 0.000327870 3 9 0.000009393 -0.000012734 -0.000019446 4 8 0.000509458 0.002205972 -0.000151909 5 7 0.001841537 0.001891894 0.000774063 6 7 -0.000112377 -0.001295505 -0.000308061 7 7 0.001053284 -0.000494926 0.000543533 8 7 -0.000771699 0.000212626 -0.000090231 9 7 -0.000009284 0.000000558 -0.000003074 10 6 -0.000366589 -0.000589695 0.001367764 11 6 0.000826548 -0.001526083 -0.001720957 12 6 -0.001242705 0.001406622 0.000598161 13 6 -0.000125012 0.000118308 -0.001400735 14 6 -0.000159723 -0.000684782 0.000182241 15 6 -0.000606069 0.001307612 0.001040723 16 6 -0.000346472 -0.000321910 -0.000426554 17 6 0.000271796 -0.000418218 0.000228618 18 6 0.000368298 0.000248640 0.000338816 19 6 0.000091815 -0.000052182 0.000145056 20 6 0.000060547 -0.000070756 0.000081683 21 6 -0.000170838 0.000034557 -0.000473108 22 6 0.000207283 0.000626437 0.000348397 23 6 0.000081884 0.000138837 0.000001643 24 6 0.000002289 -0.000116860 0.000145499 25 6 0.000000510 -0.000324637 -0.000158690 26 6 -0.000010085 -0.000021345 -0.000017645 27 6 -0.000048082 0.000049804 -0.000035342 28 6 0.000066481 0.000031641 -0.000029310 29 6 0.000043740 0.000029759 -0.000019382 30 6 -0.000030966 -0.000000473 0.000027307 31 6 0.000041990 0.000002957 -0.000007319 32 1 -0.000041675 -0.000032125 -0.000182733 33 1 -0.000240452 0.000181302 -0.000088285 34 1 0.001054932 0.000623205 -0.000424121 35 1 -0.000024368 -0.000022694 0.000064407 36 1 0.000020978 0.000032791 0.000024558 37 1 -0.000029576 -0.000009462 -0.000177614 38 1 -0.002009281 -0.001858654 -0.000090690 39 1 0.000097887 0.000243565 0.000087927 40 1 -0.000072935 0.000062179 -0.000058371 41 1 -0.000131836 -0.000020882 0.000040939 42 1 0.000265156 0.000016944 -0.000040886 43 1 0.000137766 -0.000020464 -0.000097997 44 1 0.000005639 0.000066274 0.000111461 45 1 -0.000019368 -0.000030402 -0.000025338 46 1 0.000012179 -0.000020968 0.000022047 47 1 0.000001375 0.000007194 -0.000026699 48 1 0.000022251 -0.000003730 0.000011735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205972 RMS 0.000582217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003163272 RMS 0.000622650 Search for a local minimum. Step number 2 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-04 DEPred=-7.71D-04 R= 1.64D-01 Trust test= 1.64D-01 RLast= 3.45D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00230 0.00251 0.00401 0.00613 Eigenvalues --- 0.00902 0.01104 0.01160 0.01335 0.01448 Eigenvalues --- 0.01593 0.01630 0.01695 0.01695 0.01753 Eigenvalues --- 0.01931 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02138 0.02152 0.02155 0.02156 Eigenvalues --- 0.02185 0.02187 0.02195 0.02226 0.02230 Eigenvalues --- 0.02238 0.02279 0.02284 0.02287 0.02327 Eigenvalues --- 0.02443 0.02490 0.02524 0.03739 0.04518 Eigenvalues --- 0.04734 0.05362 0.05548 0.05623 0.05642 Eigenvalues --- 0.05751 0.06322 0.06975 0.09254 0.12666 Eigenvalues --- 0.15384 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16287 Eigenvalues --- 0.16905 0.17472 0.18181 0.21594 0.22000 Eigenvalues --- 0.22387 0.22963 0.23132 0.23508 0.23679 Eigenvalues --- 0.23861 0.23998 0.24530 0.24800 0.24986 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25367 0.26463 0.27959 0.28520 Eigenvalues --- 0.28592 0.29951 0.31277 0.32409 0.34536 Eigenvalues --- 0.34566 0.34630 0.34748 0.34950 0.35129 Eigenvalues --- 0.35238 0.35602 0.35623 0.35638 0.35719 Eigenvalues --- 0.35758 0.35790 0.35804 0.36085 0.36104 Eigenvalues --- 0.36230 0.37087 0.41019 0.41409 0.42114 Eigenvalues --- 0.42660 0.43161 0.43379 0.45047 0.45128 Eigenvalues --- 0.46412 0.46458 0.46836 0.46972 0.47345 Eigenvalues --- 0.47614 0.47911 0.48196 0.48590 0.50613 Eigenvalues --- 0.51524 0.52677 0.53946 0.54884 0.57603 Eigenvalues --- 0.60756 0.65839 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.93386023D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43144 0.56856 Iteration 1 RMS(Cart)= 0.08403519 RMS(Int)= 0.00188009 Iteration 2 RMS(Cart)= 0.00360584 RMS(Int)= 0.00003750 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00003743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33701 0.00003 0.00090 -0.00153 -0.00068 3.33633 R2 3.26108 0.00031 -0.00101 0.00230 0.00131 3.26239 R3 2.58360 0.00013 -0.00000 0.00014 0.00014 2.58374 R4 2.55233 -0.00000 0.00001 -0.00002 -0.00001 2.55232 R5 2.67213 -0.00041 0.00016 -0.00082 -0.00066 2.67147 R6 1.84015 -0.00163 0.00039 -0.00243 -0.00204 1.83811 R7 2.56965 -0.00065 0.00001 -0.00073 -0.00072 2.56892 R8 2.74812 -0.00013 0.00348 -0.00648 -0.00300 2.74512 R9 2.54795 -0.00008 0.00068 -0.00134 -0.00066 2.54729 R10 2.44440 0.00009 0.00073 -0.00124 -0.00054 2.44386 R11 2.61013 0.00062 0.00042 -0.00004 0.00039 2.61052 R12 2.50371 0.00019 -0.00004 0.00025 0.00021 2.50392 R13 2.49888 0.00022 -0.00035 0.00085 0.00050 2.49938 R14 2.56550 0.00023 -0.00109 0.00223 0.00115 2.56665 R15 2.18440 -0.00001 0.00012 -0.00022 -0.00010 2.18430 R16 2.95704 0.00210 0.00970 -0.01295 -0.00326 2.95378 R17 2.92494 0.00316 0.00636 -0.00507 0.00130 2.92623 R18 2.90627 0.00125 0.00626 -0.00883 -0.00257 2.90369 R19 2.90386 0.00034 0.00241 -0.00369 -0.00128 2.90258 R20 2.84675 0.00076 0.00510 -0.00785 -0.00275 2.84400 R21 2.06466 -0.00009 -0.00017 0.00017 -0.00000 2.06466 R22 2.06082 -0.00019 0.00005 -0.00041 -0.00035 2.06047 R23 2.05590 -0.00093 0.00014 -0.00171 -0.00158 2.05433 R24 2.63204 0.00133 0.00202 -0.00200 0.00002 2.63206 R25 2.64165 -0.00028 0.00128 -0.00263 -0.00135 2.64030 R26 2.05764 -0.00007 -0.00005 -0.00002 -0.00007 2.05757 R27 2.06322 -0.00003 -0.00024 0.00039 0.00014 2.06337 R28 2.06370 -0.00005 0.00009 -0.00025 -0.00016 2.06354 R29 2.61592 -0.00001 0.00063 -0.00111 -0.00048 2.61543 R30 2.63095 -0.00005 0.00012 -0.00031 -0.00019 2.63076 R31 2.04360 0.00005 0.00017 -0.00022 -0.00005 2.04355 R32 2.59467 -0.00015 -0.00044 0.00063 0.00023 2.59491 R33 2.78320 0.00003 0.00140 -0.00249 -0.00108 2.78212 R34 2.61904 -0.00027 -0.00041 0.00041 -0.00000 2.61904 R35 2.04338 -0.00001 0.00039 -0.00073 -0.00033 2.04304 R36 2.61773 -0.00038 -0.00061 0.00060 -0.00000 2.61773 R37 2.04480 0.00001 0.00024 -0.00042 -0.00018 2.04462 R38 2.03949 -0.00013 0.00002 -0.00022 -0.00021 2.03929 R39 2.03749 0.00001 -0.00015 0.00028 0.00013 2.03762 R40 2.65324 0.00001 -0.00001 0.00003 0.00002 2.65326 R41 2.65274 0.00006 -0.00020 0.00044 0.00024 2.65298 R42 2.03918 -0.00003 0.00000 -0.00005 -0.00005 2.03914 R43 2.61885 0.00008 0.00010 -0.00008 0.00002 2.61887 R44 2.04691 -0.00001 0.00010 -0.00020 -0.00010 2.04681 R45 2.62157 0.00007 0.00016 -0.00021 -0.00005 2.62153 R46 2.04487 -0.00002 -0.00015 0.00023 0.00008 2.04496 R47 2.65212 -0.00004 -0.00006 0.00006 -0.00000 2.65212 R48 2.04661 -0.00001 -0.00005 0.00007 0.00002 2.04663 R49 2.64947 -0.00002 -0.00004 0.00005 0.00001 2.64948 R50 2.04681 -0.00001 -0.00003 0.00004 0.00001 2.04681 R51 2.70107 0.00003 0.00046 -0.00079 -0.00033 2.70074 A1 1.55240 0.00045 0.00160 -0.00183 -0.00033 1.55208 A2 1.89379 -0.00190 -0.00020 -0.00618 -0.00638 1.88741 A3 2.10058 -0.00143 0.00118 -0.00547 -0.00424 2.09634 A4 1.90745 0.00025 -0.00219 0.00423 0.00207 1.90952 A5 2.27450 0.00118 0.00137 -0.00003 0.00139 2.27588 A6 1.96637 0.00035 0.00150 -0.00169 -0.00030 1.96607 A7 1.79336 -0.00012 0.00096 -0.00208 -0.00113 1.79222 A8 1.79800 -0.00044 -0.00101 0.00103 0.00002 1.79802 A9 1.87429 0.00117 -0.00207 0.00455 0.00249 1.87677 A10 1.90976 -0.00150 -0.00371 -0.00105 -0.00478 1.90499 A11 1.93616 -0.00136 -0.00534 -0.00169 -0.00703 1.92913 A12 1.91476 0.00041 0.00431 -0.00096 0.00337 1.91812 A13 1.90539 -0.00117 -0.00094 0.00115 0.00026 1.90565 A14 1.92282 0.00242 0.00751 -0.00184 0.00567 1.92849 A15 1.94156 0.00035 0.00181 -0.00114 0.00071 1.94227 A16 1.95481 0.00005 0.01361 -0.02291 -0.00930 1.94551 A17 1.85882 -0.00021 -0.00215 0.00154 -0.00063 1.85819 A18 1.92511 -0.00004 -0.00331 0.00743 0.00423 1.92934 A19 1.90454 -0.00022 -0.00499 0.00641 0.00144 1.90598 A20 1.87606 0.00003 -0.00587 0.00955 0.00370 1.87976 A21 1.93840 0.00146 0.01311 -0.01913 -0.00600 1.93240 A22 1.90379 -0.00152 -0.00845 0.00460 -0.00389 1.89989 A23 1.87468 0.00045 -0.00048 0.00912 0.00876 1.88344 A24 1.89722 -0.00023 -0.00402 0.00303 -0.00108 1.89614 A25 1.94033 -0.00014 0.00198 0.00092 0.00298 1.94331 A26 1.90900 -0.00007 -0.00262 0.00175 -0.00084 1.90816 A27 2.14445 0.00291 0.00571 -0.00396 0.00177 2.14623 A28 2.11127 -0.00233 -0.00281 -0.00020 -0.00300 2.10827 A29 2.02745 -0.00058 -0.00296 0.00417 0.00121 2.02867 A30 1.92000 -0.00006 0.00277 -0.00527 -0.00249 1.91750 A31 1.93003 -0.00008 0.00203 -0.00398 -0.00195 1.92809 A32 1.91744 0.00027 -0.00058 0.00208 0.00150 1.91894 A33 1.90218 0.00003 -0.00035 0.00052 0.00018 1.90236 A34 1.89964 -0.00009 -0.00156 0.00258 0.00102 1.90066 A35 1.89404 -0.00007 -0.00245 0.00427 0.00182 1.89587 A36 1.98153 -0.00050 -0.00250 0.00321 0.00086 1.98239 A37 2.10569 0.00075 -0.00107 0.00319 0.00245 2.10814 A38 2.19566 -0.00024 0.00349 -0.00729 -0.00348 2.19218 A39 2.08106 0.00146 0.00188 -0.00025 0.00163 2.08269 A40 2.03745 -0.00134 -0.00267 0.00177 -0.00090 2.03655 A41 2.16467 -0.00012 0.00079 -0.00151 -0.00073 2.16394 A42 2.13157 0.00045 0.00206 -0.00265 -0.00059 2.13098 A43 2.05859 -0.00036 -0.00078 0.00042 -0.00036 2.05823 A44 2.09299 -0.00008 -0.00128 0.00227 0.00099 2.09398 A45 1.99562 -0.00004 -0.00009 0.00010 0.00003 1.99565 A46 2.07606 0.00009 0.00049 -0.00069 -0.00021 2.07585 A47 2.21145 -0.00005 -0.00037 0.00054 0.00016 2.21161 A48 2.04389 0.00020 0.00073 -0.00084 -0.00010 2.04379 A49 2.11411 -0.00000 -0.00016 0.00037 0.00021 2.11432 A50 2.12519 -0.00019 -0.00057 0.00047 -0.00011 2.12508 A51 2.06773 0.00006 -0.00008 0.00004 -0.00004 2.06769 A52 2.12225 0.00011 -0.00067 0.00175 0.00108 2.12332 A53 2.09321 -0.00017 0.00075 -0.00179 -0.00104 2.09217 A54 1.92572 0.00011 0.00183 -0.00298 -0.00116 1.92456 A55 2.14551 -0.00023 0.00060 -0.00187 -0.00127 2.14424 A56 2.21194 0.00011 -0.00244 0.00478 0.00235 2.21429 A57 1.92883 -0.00026 -0.00051 0.00022 -0.00027 1.92855 A58 2.10528 0.00029 -0.00093 0.00262 0.00167 2.10694 A59 2.24904 -0.00003 0.00147 -0.00281 -0.00135 2.24768 A60 2.06744 0.00003 0.00028 -0.00034 -0.00007 2.06737 A61 2.08469 -0.00002 0.00027 -0.00043 -0.00017 2.08452 A62 2.13106 -0.00001 -0.00055 0.00078 0.00023 2.13129 A63 2.12589 0.00006 0.00011 -0.00006 0.00005 2.12594 A64 2.08771 -0.00001 0.00061 -0.00114 -0.00053 2.08719 A65 2.06958 -0.00005 -0.00072 0.00120 0.00048 2.07005 A66 2.00022 0.00020 0.00041 -0.00019 0.00023 2.00044 A67 2.12535 -0.00001 0.00001 -0.00000 0.00000 2.12535 A68 2.15762 -0.00018 -0.00043 0.00019 -0.00023 2.15739 A69 2.11157 0.00003 0.00037 -0.00061 -0.00023 2.11134 A70 2.10015 -0.00004 -0.00035 0.00051 0.00016 2.10031 A71 2.07142 0.00001 -0.00002 0.00009 0.00007 2.07150 A72 2.10882 0.00001 0.00037 -0.00064 -0.00026 2.10856 A73 2.07429 -0.00002 -0.00051 0.00084 0.00033 2.07462 A74 2.10007 0.00001 0.00014 -0.00020 -0.00007 2.10000 A75 2.09426 0.00000 0.00036 -0.00065 -0.00029 2.09397 A76 2.10012 0.00002 -0.00005 0.00017 0.00012 2.10024 A77 2.08880 -0.00003 -0.00031 0.00048 0.00017 2.08896 A78 2.09651 0.00001 0.00037 -0.00066 -0.00028 2.09622 A79 2.09827 0.00002 0.00002 0.00004 0.00006 2.09832 A80 2.08841 -0.00003 -0.00039 0.00062 0.00023 2.08864 A81 2.08562 -0.00000 -0.00076 0.00135 0.00060 2.08622 A82 2.09694 0.00000 0.00038 -0.00067 -0.00029 2.09664 A83 2.10062 -0.00000 0.00038 -0.00068 -0.00030 2.10032 A84 3.14011 0.00001 0.00007 0.00034 0.00041 3.14052 A85 3.14117 -0.00000 -0.00000 -0.00008 -0.00008 3.14109 D1 -0.00511 0.00051 0.00787 0.00327 0.01118 0.00607 D2 -3.12194 0.00012 -0.02306 0.04063 0.01747 -3.10447 D3 0.00176 -0.00037 -0.00487 -0.00438 -0.00927 -0.00751 D4 3.13413 -0.00009 -0.00147 -0.00167 -0.00312 3.13101 D5 -2.74044 -0.00174 0.00130 -0.04500 -0.04370 -2.78414 D6 -0.66316 -0.00140 0.00322 -0.04410 -0.04089 -0.70405 D7 1.46190 -0.00025 0.00670 -0.04822 -0.04151 1.42039 D8 3.11083 -0.00027 0.01388 -0.03265 -0.01871 3.09212 D9 0.00451 -0.00020 -0.00297 0.00094 -0.00205 0.00246 D10 -1.02006 0.00019 -0.00133 -0.00518 -0.00655 -1.02661 D11 1.07063 -0.00016 -0.00375 -0.01033 -0.01403 1.05660 D12 3.13798 -0.00082 -0.01163 -0.00060 -0.01223 3.12575 D13 2.07787 0.00006 0.01953 -0.04671 -0.02722 2.05065 D14 -2.11463 -0.00029 0.01711 -0.05185 -0.03470 -2.14932 D15 -0.04728 -0.00095 0.00923 -0.04212 -0.03289 -0.08018 D16 -0.00824 0.00025 0.00295 0.00025 0.00320 -0.00504 D17 3.12783 0.00007 0.00877 -0.01426 -0.00549 3.12233 D18 -3.10992 0.00041 -0.01613 0.03839 0.02228 -3.08763 D19 0.02615 0.00022 -0.01031 0.02388 0.01359 0.03974 D20 0.00698 -0.00049 -0.00857 -0.00119 -0.00979 -0.00282 D21 3.12230 -0.00006 0.02434 -0.04063 -0.01633 3.10596 D22 -0.00566 0.00019 0.00477 -0.00234 0.00242 -0.00324 D23 -3.13706 0.00015 0.00158 0.00271 0.00429 -3.13277 D24 0.00055 0.00008 0.00213 -0.00184 0.00030 0.00085 D25 3.14080 -0.00001 0.00019 -0.00061 -0.00043 3.14037 D26 0.00797 -0.00019 -0.00153 -0.00129 -0.00281 0.00516 D27 -3.12784 0.00001 -0.00761 0.01393 0.00634 -3.12150 D28 -0.00532 0.00006 -0.00044 0.00200 0.00155 -0.00377 D29 3.13764 0.00016 0.00155 0.00075 0.00229 3.13993 D30 -0.87072 0.00006 -0.00295 0.00019 -0.00273 -0.87345 D31 1.29273 0.00032 0.00440 -0.00792 -0.00354 1.28918 D32 -2.94415 0.00025 0.00337 -0.00785 -0.00448 -2.94863 D33 -2.94479 0.00095 0.00032 -0.00067 -0.00032 -2.94511 D34 -0.78134 0.00121 0.00767 -0.00878 -0.00114 -0.78248 D35 1.26497 0.00114 0.00664 -0.00871 -0.00207 1.26290 D36 1.22975 -0.00155 -0.01106 0.00147 -0.00957 1.22018 D37 -2.88998 -0.00129 -0.00372 -0.00663 -0.01038 -2.90037 D38 -0.84368 -0.00136 -0.00474 -0.00657 -0.01132 -0.85500 D39 1.26499 -0.00208 -0.06182 -0.01482 -0.07661 1.18838 D40 -0.82960 -0.00095 -0.05677 -0.01071 -0.06749 -0.89709 D41 -2.93183 -0.00063 -0.05216 -0.01541 -0.06759 -2.99943 D42 -2.96614 -0.00130 -0.06401 -0.01048 -0.07445 -3.04059 D43 1.22245 -0.00017 -0.05896 -0.00637 -0.06533 1.15712 D44 -0.87978 0.00014 -0.05435 -0.01107 -0.06543 -0.94521 D45 -0.86807 -0.00097 -0.05756 -0.01083 -0.06838 -0.93645 D46 -2.96267 0.00016 -0.05251 -0.00672 -0.05925 -3.02192 D47 1.21829 0.00048 -0.04790 -0.01142 -0.05935 1.15894 D48 -3.03644 -0.00033 -0.02417 -0.05640 -0.08056 -3.11700 D49 0.10768 -0.00005 -0.01650 -0.05930 -0.07582 0.03186 D50 1.18467 -0.00022 -0.01791 -0.06168 -0.07957 1.10510 D51 -1.95440 0.00005 -0.01024 -0.06458 -0.07483 -2.02922 D52 -0.91904 -0.00149 -0.02738 -0.06008 -0.08744 -1.00649 D53 2.22508 -0.00122 -0.01971 -0.06298 -0.08270 2.14238 D54 1.11402 0.00014 0.00625 -0.00810 -0.00184 1.11217 D55 -0.98802 0.00020 0.00355 -0.00278 0.00079 -0.98722 D56 -3.07828 0.00016 0.00569 -0.00690 -0.00120 -3.07948 D57 -1.06620 -0.00016 -0.01031 0.01692 0.00658 -1.05961 D58 3.11496 -0.00010 -0.01301 0.02224 0.00922 3.12418 D59 1.02469 -0.00013 -0.01087 0.01812 0.00723 1.03192 D60 -3.12336 -0.00004 0.00163 -0.00294 -0.00131 -3.12467 D61 1.05779 0.00002 -0.00107 0.00239 0.00133 1.05912 D62 -1.03247 -0.00002 0.00107 -0.00174 -0.00067 -1.03314 D63 1.88552 -0.00006 0.02283 -0.03653 -0.01370 1.87182 D64 -1.22808 -0.00050 -0.01226 0.00552 -0.00670 -1.23477 D65 -2.22504 0.00041 0.03275 -0.04912 -0.01640 -2.24144 D66 0.94455 -0.00002 -0.00234 -0.00707 -0.00939 0.93516 D67 -0.15042 0.00015 0.02153 -0.03151 -0.01002 -0.16044 D68 3.01917 -0.00029 -0.01356 0.01054 -0.00301 3.01616 D69 0.00588 -0.00024 0.00431 -0.01123 -0.00694 -0.00106 D70 -3.14010 0.00005 0.00558 -0.00653 -0.00096 -3.14106 D71 -3.13813 -0.00051 -0.00302 -0.00846 -0.01149 3.13357 D72 -0.00092 -0.00021 -0.00175 -0.00376 -0.00551 -0.00643 D73 3.13907 -0.00003 -0.00509 0.00629 0.00117 3.14024 D74 0.00645 -0.00023 -0.00471 0.00040 -0.00433 0.00212 D75 -0.00015 0.00022 0.00201 0.00359 0.00560 0.00545 D76 -3.13278 0.00002 0.00239 -0.00231 0.00010 -3.13267 D77 3.13852 0.00035 0.00179 0.00575 0.00752 -3.13714 D78 -0.00103 0.00030 0.00116 0.00536 0.00652 0.00549 D79 0.00122 0.00006 0.00054 0.00115 0.00168 0.00290 D80 -3.13833 0.00000 -0.00009 0.00077 0.00067 -3.13766 D81 0.00086 -0.00008 -0.00109 -0.00091 -0.00200 -0.00115 D82 -3.14074 -0.00011 -0.00034 -0.00266 -0.00300 3.13944 D83 3.13331 0.00012 -0.00148 0.00508 0.00360 3.13691 D84 -0.00829 0.00009 -0.00073 0.00334 0.00260 -0.00569 D85 0.00165 0.00019 0.00132 0.00478 0.00611 0.00777 D86 -3.12974 -0.00012 -0.00244 0.00174 -0.00069 -3.13043 D87 3.13212 0.00024 0.00480 -0.00074 0.00406 3.13619 D88 0.00073 -0.00007 0.00104 -0.00378 -0.00274 -0.00201 D89 -3.01995 0.00008 -0.00042 0.00358 0.00315 -3.01680 D90 0.12409 0.00009 -0.00112 0.00515 0.00402 0.12811 D91 0.13322 0.00003 -0.00404 0.00932 0.00528 0.13851 D92 -3.00592 0.00004 -0.00474 0.01090 0.00616 -2.99977 D93 -3.14136 -0.00001 -0.00025 0.00015 -0.00009 -3.14146 D94 -0.00044 0.00010 0.00052 0.00182 0.00234 0.00190 D95 -0.00183 0.00004 0.00038 0.00054 0.00092 -0.00091 D96 3.13910 0.00015 0.00115 0.00221 0.00335 -3.14073 D97 3.14037 0.00002 0.00053 -0.00025 0.00028 3.14065 D98 -0.00055 -0.00009 -0.00024 -0.00193 -0.00217 -0.00272 D99 -0.00122 0.00005 -0.00021 0.00147 0.00126 0.00004 D100 3.14105 -0.00006 -0.00098 -0.00021 -0.00119 3.13985 D101 -3.13403 0.00002 -0.00050 0.00143 0.00093 -3.13309 D102 0.01728 0.00003 -0.00070 0.00196 0.00127 0.01855 D103 0.00515 0.00001 0.00019 -0.00013 0.00007 0.00521 D104 -3.12673 0.00002 0.00000 0.00040 0.00040 -3.12633 D105 3.13471 -0.00002 0.00051 -0.00147 -0.00096 3.13375 D106 -0.00581 -0.00002 0.00017 -0.00082 -0.00065 -0.00645 D107 -0.00452 -0.00001 -0.00017 0.00006 -0.00011 -0.00463 D108 3.13815 -0.00001 -0.00051 0.00071 0.00020 3.13835 D109 -0.00242 -0.00000 -0.00009 0.00014 0.00005 -0.00237 D110 -3.13936 0.00000 -0.00008 0.00019 0.00011 -3.13925 D111 3.12962 -0.00001 0.00009 -0.00038 -0.00029 3.12933 D112 -0.00732 -0.00001 0.00010 -0.00033 -0.00022 -0.00755 D113 0.00118 0.00000 0.00005 -0.00000 0.00005 0.00123 D114 -3.13968 0.00000 -0.00007 0.00013 0.00007 -3.13961 D115 -3.14151 0.00000 0.00039 -0.00066 -0.00027 3.14141 D116 0.00082 -0.00000 0.00027 -0.00052 -0.00025 0.00057 D117 -0.00102 -0.00001 -0.00003 -0.00008 -0.00011 -0.00113 D118 -3.14132 0.00000 0.00005 -0.00002 0.00004 -3.14128 D119 3.13595 -0.00001 -0.00004 -0.00013 -0.00017 3.13578 D120 -0.00435 0.00000 0.00004 -0.00007 -0.00002 -0.00437 D121 0.00163 0.00000 0.00005 0.00001 0.00006 0.00170 D122 -3.14126 -0.00000 -0.00003 -0.00005 -0.00008 -3.14135 D123 -3.14069 0.00001 0.00017 -0.00013 0.00004 -3.14064 D124 -0.00040 -0.00000 0.00008 -0.00018 -0.00010 -0.00050 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.542065 0.001800 NO RMS Displacement 0.085257 0.001200 NO Predicted change in Energy=-5.398446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.691420 -1.710300 2.581201 2 9 0 -3.513586 -1.144819 1.756167 3 9 0 -7.048778 -0.980425 -1.325964 4 8 0 -0.851080 0.207136 -1.315703 5 7 0 -2.037385 1.997314 0.695387 6 7 0 1.528153 -1.095401 0.227873 7 7 0 -1.728610 2.707642 -0.421799 8 7 0 -3.427347 3.691304 0.694638 9 7 0 8.600776 1.039272 -1.626629 10 6 0 -1.532439 -0.260548 -0.168742 11 6 0 -0.903110 -1.636232 0.224496 12 6 0 -1.342038 0.755101 0.984534 13 6 0 -3.026007 -0.456685 -0.471773 14 6 0 -0.822964 -2.578944 -0.985508 15 6 0 0.454959 -1.462239 0.849273 16 6 0 -3.943925 -0.883160 0.485052 17 6 0 -3.533702 -0.217641 -1.751317 18 6 0 2.616903 -0.978660 1.070092 19 6 0 -5.292703 -1.067295 0.235206 20 6 0 -4.881311 -0.388112 -2.056168 21 6 0 -3.054616 2.600166 1.342562 22 6 0 2.348491 -1.267361 2.385459 23 6 0 -5.737292 -0.809753 -1.051973 24 6 0 3.910527 -0.556999 0.507771 25 6 0 -2.591248 3.712327 -0.375523 26 6 0 5.086926 -0.560197 1.274200 27 6 0 3.980516 -0.134522 -0.829218 28 6 0 6.293719 -0.150181 0.730044 29 6 0 5.184369 0.276934 -1.382311 30 6 0 6.352256 0.273670 -0.606583 31 6 0 7.595109 0.696819 -1.171198 32 1 0 -1.561898 -2.074042 0.978173 33 1 0 -0.277381 0.964132 1.092620 34 1 0 -1.729333 0.365667 1.922690 35 1 0 -0.154951 -2.160716 -1.736757 36 1 0 -1.811761 -2.718299 -1.427184 37 1 0 -0.439642 -3.552890 -0.674212 38 1 0 -0.988613 1.167973 -1.378886 39 1 0 -2.843150 0.106493 -2.517806 40 1 0 -5.965765 -1.396926 1.014422 41 1 0 -5.267231 -0.199032 -3.049128 42 1 0 -3.485185 2.207618 2.250893 43 1 0 3.015691 -1.242456 3.232140 44 1 0 -2.612405 4.478510 -1.135059 45 1 0 5.067807 -0.894074 2.304404 46 1 0 3.076947 -0.133252 -1.424702 47 1 0 7.195345 -0.158866 1.330004 48 1 0 5.227144 0.602766 -2.414380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.322328 0.000000 3 F 8.701110 4.692989 0.000000 4 O 4.608875 4.284052 6.310457 0.000000 5 N 4.974844 3.630071 6.169834 2.942200 0.000000 6 N 2.572231 5.268515 8.717303 3.120894 4.743050 7 N 5.864535 4.771910 6.536324 2.796722 1.359416 8 N 7.049871 4.952006 6.246812 4.776824 2.191255 9 N 9.371440 12.766022 15.782209 9.493509 10.930695 10 C 3.822239 2.900370 5.682199 1.413683 2.469743 11 C 2.846413 3.066282 6.372068 2.402692 3.835489 12 C 3.572464 2.986759 6.396666 2.415035 1.452655 13 C 4.971062 2.382220 4.145677 2.425528 2.891668 14 C 3.971059 4.100358 6.436764 2.805719 5.024178 15 C 1.765509 4.083204 7.827507 3.029797 4.266610 16 C 5.154068 1.367256 3.595741 3.741277 3.460674 17 C 6.233009 3.628017 3.621950 2.750756 3.623721 18 C 2.554648 6.170996 9.958237 4.373218 5.537077 19 C 6.459634 2.341920 2.351297 4.874168 4.494518 20 C 7.369444 4.120336 2.362614 4.140697 4.620522 21 C 5.843554 3.795607 5.991244 4.201016 1.347970 22 C 1.726381 5.897030 10.107703 5.109794 5.722792 23 C 7.439037 3.597609 1.350628 4.997868 4.962077 24 C 3.998983 7.551257 11.119724 5.155760 6.475908 25 C 6.994499 5.383927 6.541776 4.024734 2.096398 26 C 4.727733 8.633822 12.418243 6.523520 7.591555 27 C 4.993214 7.991650 11.072833 4.868030 6.563862 28 C 6.102992 9.910876 13.525484 7.440491 8.603501 29 C 6.312298 9.355524 12.297724 6.036220 7.709103 30 C 6.792876 10.243511 13.478797 7.238461 8.663264 31 C 8.218007 11.634611 14.740438 8.461606 9.897493 32 H 2.789166 2.297349 6.050694 3.312235 4.108770 33 H 3.210457 3.919309 7.448669 2.588860 2.079152 34 H 3.256274 2.343684 6.376693 3.359115 2.064810 35 H 4.423119 4.951059 7.006189 2.503718 5.171856 36 H 4.832093 3.937736 5.518768 3.081153 5.176217 37 H 3.907960 4.599422 7.122011 3.836482 5.935769 38 H 5.175833 4.642526 6.429932 0.972684 2.467861 39 H 6.464812 4.503566 4.504352 2.328846 3.814325 40 H 6.846247 2.574281 2.612240 5.844869 5.201424 41 H 8.336070 5.201985 2.598803 4.761526 5.410844 42 H 5.736132 3.388863 5.971325 4.864262 2.135404 43 H 2.458625 6.694735 11.051629 6.142972 6.516502 44 H 7.938968 6.386950 7.036890 4.623800 3.136481 45 H 4.460449 8.602542 12.649058 7.025031 7.837909 46 H 4.921897 7.387578 10.161583 3.944254 5.932157 47 H 6.802461 10.762663 14.512896 8.478129 9.502376 48 H 7.132945 9.841132 12.425354 6.189380 8.024264 6 7 8 9 10 6 N 0.000000 7 N 5.048932 0.000000 8 N 6.905606 2.258258 0.000000 9 N 7.616955 10.532393 12.533846 0.000000 10 C 3.197109 2.985410 4.466905 10.319739 0.000000 11 C 2.490692 4.468601 5.914005 10.045339 1.563073 12 C 3.497841 2.437135 3.613010 10.283895 1.548496 13 C 4.651649 3.420336 4.327517 11.779375 1.536569 14 C 3.033305 5.393139 6.994406 10.114811 2.558402 15 C 1.293234 4.875603 6.454085 8.873669 2.535777 16 C 5.482228 4.315537 4.608308 12.865631 2.574948 17 C 5.505455 3.685547 4.612360 12.200039 2.551753 18 C 1.381426 5.890505 7.647384 6.866666 4.389468 19 C 6.820918 5.233026 5.131755 14.175078 3.866989 20 C 6.840930 4.711091 5.130554 13.564240 3.846244 21 C 5.991787 2.209708 1.322617 12.128506 3.575576 22 C 2.314671 6.348551 7.797918 7.778720 4.753864 23 C 7.382838 5.370169 5.352198 14.468218 4.331572 24 C 2.458440 6.581934 8.481002 5.394644 5.492853 25 C 6.359859 1.325020 1.358215 11.574623 4.116743 26 C 3.747814 7.746401 9.534359 4.829105 6.781435 27 C 2.838101 6.390462 8.475583 4.833266 5.553808 28 C 4.884285 8.593699 10.452626 3.505884 7.878372 29 C 4.224205 7.390549 9.493855 3.508944 6.846688 30 C 5.083566 8.441490 10.440978 2.585051 7.914891 31 C 6.478997 9.567484 11.573366 1.155880 9.232204 32 H 3.327026 4.985200 6.066260 10.943385 2.145936 33 H 2.872180 2.727519 4.185468 9.285561 2.160103 34 H 3.952005 3.313831 3.930804 10.943609 2.192031 35 H 2.797768 5.282653 7.132068 9.322812 2.822549 36 H 4.065468 5.518926 6.942280 11.071587 2.775290 37 H 3.274939 6.396829 7.954778 10.184508 3.505599 38 H 3.746818 1.958109 4.076043 9.593452 1.949582 39 H 5.300150 3.521565 4.848914 11.516411 2.714919 40 H 7.541112 6.071547 5.695254 15.003144 4.727114 41 H 7.597332 5.279531 5.704006 13.995661 4.716893 42 H 6.335306 3.237107 2.150953 12.746399 3.969848 43 H 3.355594 7.173768 8.502567 7.746425 5.763300 44 H 7.076036 2.103760 2.152119 11.739056 4.955680 45 H 4.108730 8.160627 9.786965 5.627852 7.076796 46 H 2.460792 5.671850 7.837389 5.650511 4.779130 47 H 5.848834 9.535337 11.316761 3.486037 8.856116 48 H 4.852609 7.535477 9.700788 3.491773 7.174968 11 12 13 14 15 11 C 0.000000 12 C 2.547310 0.000000 13 C 2.526423 2.534759 0.000000 14 C 1.535981 3.907218 3.101823 0.000000 15 C 1.504982 2.857287 3.856608 2.499308 0.000000 16 C 3.143495 3.114995 1.392827 3.844298 4.451760 17 C 3.582772 3.637925 1.397187 3.675638 4.921536 18 C 3.679392 4.322784 5.873009 4.314984 2.226345 19 C 4.426323 4.414790 2.451647 4.873786 5.793848 20 C 4.752401 4.804088 2.440730 4.734579 6.170179 21 C 4.881200 2.542710 3.554851 6.101095 5.391065 22 C 3.921572 4.435419 6.140537 4.810591 2.446080 23 C 5.067717 5.090618 2.795059 5.223512 6.510334 24 C 4.941264 5.434920 7.006074 5.359485 3.588459 25 C 5.640649 3.486470 4.192725 6.563459 6.128265 26 C 6.175781 6.568523 8.299327 6.641417 4.738076 27 C 5.216824 5.693041 7.023028 5.391943 4.124284 28 C 7.366022 7.693445 9.401894 7.712923 5.985552 29 C 6.580230 6.958778 8.293223 6.663448 5.511080 30 C 7.548427 7.871822 9.407625 7.730768 6.317516 31 C 8.922489 9.193648 10.706440 9.034880 7.728232 32 H 1.092569 2.837680 2.619504 2.158007 2.111547 33 H 2.811951 1.090354 3.467130 4.143629 2.546137 34 H 2.752110 1.087103 2.844482 4.236727 3.043780 35 H 2.163641 4.161320 3.570275 1.088821 2.747256 36 H 2.173606 4.254589 2.738996 1.091887 3.449342 37 H 2.167039 4.703674 4.039400 1.091977 2.737178 38 H 3.231364 2.425104 2.759229 3.771150 3.737192 39 H 3.784319 3.865284 2.129990 3.693326 4.967460 40 H 5.129495 5.100094 3.425639 5.643162 6.423179 41 H 5.641606 5.708585 3.425235 5.447386 7.038230 42 H 5.054560 2.882109 3.836960 6.361830 5.563912 43 H 4.955601 5.294504 7.130113 5.857476 3.504812 44 H 6.493085 4.468813 4.996715 7.282315 6.974151 45 H 6.366212 6.748922 8.567864 6.954386 4.870173 46 H 4.562856 5.110873 6.185364 4.624241 3.716449 47 H 8.306006 8.593113 10.383214 8.689744 6.882055 48 H 7.039659 7.397972 8.544628 6.983464 6.139172 16 17 18 19 20 16 C 0.000000 17 C 2.369082 0.000000 18 C 6.587552 6.809511 0.000000 19 C 1.384028 2.786085 7.954040 0.000000 20 C 2.753464 1.392136 8.145272 2.425062 0.000000 21 C 3.695911 4.212084 6.711807 4.436840 4.880368 22 C 6.584348 7.267394 1.373165 7.940495 8.530601 23 C 2.363050 2.386522 8.621152 1.385935 1.385241 24 C 7.861254 7.786861 1.472232 9.221396 9.159625 25 C 4.867117 4.269154 7.156815 5.524096 4.988242 26 C 9.071016 9.142557 2.513521 10.443820 10.511266 27 C 8.067498 7.571040 2.485838 9.380600 8.949955 28 C 10.266773 10.136070 3.784308 11.633192 11.519587 29 C 9.389281 8.739882 3.765990 10.686082 10.110108 30 C 10.418313 9.964134 4.281639 11.752100 11.346025 31 C 11.763876 11.181378 5.710792 13.083798 12.554732 32 H 2.708397 3.845043 4.320959 3.935028 4.802925 33 H 4.150322 4.481986 3.485947 5.478623 5.739304 34 H 2.920751 4.134529 4.628597 4.195067 5.131711 35 H 4.574375 3.897654 4.118111 5.610766 5.057927 36 H 3.401544 3.053430 5.373620 4.195987 3.904808 37 H 4.555365 4.675175 4.360244 5.527878 5.626193 38 H 4.051578 2.921663 4.858526 5.111449 4.246553 39 H 3.347877 1.081402 6.622896 3.867449 2.147521 40 H 2.152214 3.867164 8.593033 1.081132 3.409145 41 H 3.835310 2.165590 8.929466 3.397261 1.081968 42 H 3.589087 4.679949 6.984421 4.249138 5.218980 43 H 7.490783 8.293349 2.214287 8.834122 9.542470 44 H 5.757188 4.825183 7.873313 6.310117 5.447970 45 H 9.193556 9.533750 2.745471 10.566539 10.874536 46 H 7.314517 6.619251 2.674014 8.583634 7.987339 47 H 11.194725 11.162905 4.658514 12.568817 12.544494 48 H 9.732584 8.824123 4.632043 10.976184 10.163219 21 22 23 24 25 21 C 0.000000 22 C 6.725991 0.000000 23 C 4.955613 8.798024 0.000000 24 C 7.692710 2.543675 9.776355 0.000000 25 C 2.098434 7.537993 5.550170 7.828182 0.000000 26 C 8.733686 3.038751 11.074162 1.404043 8.940381 27 C 7.854185 3.779018 9.743785 1.403897 7.628379 28 C 9.763757 4.421913 12.180142 2.427861 9.751097 29 C 8.983496 4.962171 10.980560 2.427040 8.560127 30 C 9.884380 5.230413 12.146166 2.809596 9.584571 31 C 11.106680 6.635873 13.417782 4.238766 10.653087 32 H 4.920285 4.233477 4.811843 5.698258 6.031096 33 H 3.232973 3.680515 6.128342 4.493825 3.880980 34 H 2.661937 4.416966 5.127765 5.887388 4.150279 35 H 6.368379 4.904892 5.784164 4.913037 6.502394 36 H 6.123908 5.826591 4.380996 6.415595 6.562510 37 H 6.983235 4.728521 5.977676 5.412617 7.583008 38 H 3.704838 5.589043 5.154438 5.525991 3.170002 39 H 4.600605 7.272043 3.371088 7.430107 4.201770 40 H 4.955725 8.427536 2.160315 9.924884 6.278835 41 H 5.658456 9.416755 2.140693 9.849412 5.441303 42 H 1.079143 6.791565 5.008536 8.085675 3.156158 43 H 7.428652 1.078260 9.754772 2.948350 8.306797 44 H 3.140435 8.367770 6.143089 8.402612 1.079064 45 H 8.894302 2.746014 11.314705 2.163517 9.330706 46 H 7.261225 4.041556 8.848017 2.146827 6.929480 47 H 10.614806 5.082789 13.166266 3.409487 10.661724 48 H 9.310841 5.901057 11.138682 3.408446 8.657573 26 27 28 29 30 26 C 0.000000 27 C 2.414480 0.000000 28 C 1.385845 2.789705 0.000000 29 C 2.786994 1.387252 2.423867 0.000000 30 C 2.415313 2.416886 1.403442 1.402043 0.000000 31 C 3.721698 3.724696 2.454740 2.456123 1.429171 32 H 6.825410 6.143839 8.091572 7.524034 8.405774 33 H 5.579636 4.798978 6.674767 6.035581 6.878670 34 H 6.909353 6.358111 8.127600 7.663562 8.468634 35 H 6.253384 4.693738 7.191155 5.880145 7.038982 36 H 7.716655 6.370552 8.771982 7.610471 8.733638 37 H 6.579930 5.589907 7.673885 6.840939 7.795961 38 H 6.851103 5.166320 7.695289 6.236960 7.435360 39 H 8.815322 7.033622 9.700350 8.109221 9.393413 40 H 11.087361 10.194173 12.325996 11.526995 12.536035 41 H 11.226317 9.510677 12.163063 10.594374 11.882842 42 H 9.060675 8.408888 10.173454 9.596295 10.424997 43 H 2.930703 4.318916 4.266030 5.320231 5.307268 44 H 9.511720 8.052342 10.208940 8.860252 9.915902 45 H 1.083125 3.402750 2.129518 3.869976 3.389289 46 H 3.392104 1.082145 3.871800 2.147388 3.400375 47 H 2.147000 3.872720 1.083031 3.404497 2.155981 48 H 3.870112 2.147188 3.404691 1.083127 2.154603 31 32 33 34 35 31 C 0.000000 32 H 9.805521 0.000000 33 H 8.195878 3.300543 0.000000 34 H 9.829905 2.621513 1.776328 0.000000 35 H 8.279420 3.059062 4.217231 4.717292 0.000000 36 H 10.010882 2.502647 4.718478 4.554042 1.775317 37 H 9.102980 2.485323 4.852991 4.874659 1.774317 38 H 8.599151 4.049080 2.579873 3.477466 3.450106 39 H 10.541303 4.314882 4.511529 4.585386 3.602316 40 H 13.894531 4.455765 6.159417 4.677503 6.474404 41 H 13.029542 5.784834 6.588296 6.128180 5.630801 42 H 11.694705 4.863276 3.630132 2.565836 6.787794 43 H 6.642382 5.169741 4.504542 5.178414 5.965409 44 H 10.885579 6.964571 4.771347 5.200493 7.104958 45 H 4.582358 6.863250 5.787260 6.923422 6.724029 46 H 4.600768 5.573092 4.335052 5.878289 3.827944 47 H 2.673578 8.971120 7.560364 8.959704 8.212142 48 H 2.676117 8.047721 6.536776 8.201157 6.087936 36 37 38 39 40 36 H 0.000000 37 H 1.773759 0.000000 38 H 3.972784 4.804632 0.000000 39 H 3.198854 4.750450 2.421402 0.000000 40 H 4.996320 6.167471 6.089226 4.948497 0.000000 41 H 4.573585 6.339890 4.792180 2.500364 4.293640 42 H 6.371283 7.142481 4.526481 5.250469 4.546962 43 H 6.869622 5.704122 6.565529 8.319108 9.252496 44 H 7.247097 8.332867 3.695376 4.591271 7.098312 45 H 8.036230 6.802459 7.382336 9.318695 11.120099 46 H 5.530094 4.962213 4.268965 6.024940 9.450758 47 H 9.761185 8.592398 8.722141 10.753950 13.222979 48 H 7.845394 7.239484 6.326717 8.086200 11.875886 41 42 43 44 45 41 H 0.000000 42 H 6.087518 0.000000 43 H 10.447481 7.424773 0.000000 44 H 5.708867 4.169337 9.136594 0.000000 45 H 11.660034 9.098189 2.278869 9.983999 0.000000 46 H 8.501082 7.877262 4.787510 7.329459 4.295183 47 H 13.209626 10.978251 4.718241 11.125365 2.452836 48 H 10.544084 10.012243 6.338656 8.838359 4.953064 46 47 48 46 H 0.000000 47 H 4.954822 0.000000 48 H 2.478817 4.298175 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2783053 0.0632700 0.0601201 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3098.9847101240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3098.9263750838 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.17D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.006604 -0.012714 -0.003594 Rot= 1.000000 0.000120 -0.000067 -0.000650 Ang= 0.08 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86114107 A.U. after 15 cycles NFock= 15 Conv=0.13D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000426232 -0.000053281 -0.000065904 2 9 -0.000526415 0.001074140 0.000393588 3 9 -0.000009424 0.000026735 -0.000006841 4 8 0.000769631 -0.001973589 0.000462129 5 7 0.001285754 0.000778457 0.001971732 6 7 0.000328728 -0.000686610 0.000082512 7 7 -0.001151877 0.001071074 0.000879625 8 7 0.000057516 0.000797360 -0.000440691 9 7 0.000137182 0.000042067 -0.000050527 10 6 0.000057819 -0.000987770 -0.001035176 11 6 0.000865205 -0.001725437 -0.000703646 12 6 -0.000608298 0.000598119 -0.000621874 13 6 -0.000263293 0.000104905 -0.000215242 14 6 -0.000064448 -0.000184521 -0.000090111 15 6 -0.000017007 -0.000158279 0.000679818 16 6 -0.000481196 -0.000253918 0.000075260 17 6 -0.000586849 0.000469902 0.000114593 18 6 -0.000011240 0.000086469 0.000498415 19 6 -0.000099777 0.000022594 0.000054954 20 6 -0.000234466 -0.000008001 0.000079516 21 6 -0.000265571 -0.000347293 -0.001985543 22 6 0.000349745 0.000028073 0.000067088 23 6 0.000085316 0.000054383 -0.000179308 24 6 0.000142087 0.000036400 0.000023465 25 6 -0.000991827 0.000369285 0.000417928 26 6 0.000033419 -0.000000802 -0.000122379 27 6 0.000014708 0.000029763 -0.000028723 28 6 -0.000020207 0.000033737 -0.000047855 29 6 0.000006309 -0.000023661 0.000064436 30 6 0.000032084 -0.000000847 0.000028537 31 6 0.000019898 0.000014913 -0.000030097 32 1 0.001263148 -0.000250496 -0.000602664 33 1 -0.000423721 0.000373159 -0.000130346 34 1 -0.000298359 -0.000013374 0.000533521 35 1 -0.000082404 -0.000234057 -0.000140976 36 1 0.000112030 -0.000120697 -0.000097130 37 1 -0.000096425 -0.000005350 -0.000090599 38 1 0.000533333 0.001349924 0.000108907 39 1 -0.000327060 -0.000449049 -0.000185914 40 1 -0.000137973 -0.000109795 0.000025806 41 1 -0.000071845 -0.000027891 -0.000064737 42 1 0.000283777 0.000314685 0.000239628 43 1 0.000006722 -0.000109942 -0.000053149 44 1 -0.000036967 0.000089843 0.000103836 45 1 -0.000041800 -0.000050446 0.000007924 46 1 0.000000218 -0.000003268 0.000096243 47 1 0.000000022 0.000011089 -0.000043594 48 1 0.000037567 0.000001298 0.000023565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985543 RMS 0.000512900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004162560 RMS 0.000752620 Search for a local minimum. Step number 3 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.27D-04 DEPred=-5.40D-04 R= 2.35D-01 Trust test= 2.35D-01 RLast= 3.04D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00228 0.00251 0.00260 0.00503 0.00627 Eigenvalues --- 0.00848 0.01096 0.01218 0.01289 0.01431 Eigenvalues --- 0.01594 0.01694 0.01695 0.01702 0.01753 Eigenvalues --- 0.01929 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02132 0.02137 0.02155 0.02156 0.02158 Eigenvalues --- 0.02169 0.02187 0.02195 0.02226 0.02237 Eigenvalues --- 0.02279 0.02283 0.02287 0.02319 0.02401 Eigenvalues --- 0.02464 0.02523 0.02543 0.03824 0.04648 Eigenvalues --- 0.04745 0.05416 0.05553 0.05610 0.05643 Eigenvalues --- 0.05829 0.06311 0.07014 0.09236 0.12597 Eigenvalues --- 0.15071 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16034 0.16449 Eigenvalues --- 0.17083 0.18040 0.19304 0.22000 0.22380 Eigenvalues --- 0.22641 0.22964 0.23212 0.23508 0.23693 Eigenvalues --- 0.23974 0.24282 0.24555 0.24745 0.24989 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25160 0.26407 0.27804 0.28092 0.28516 Eigenvalues --- 0.28593 0.30763 0.32318 0.33513 0.34565 Eigenvalues --- 0.34629 0.34707 0.34945 0.35029 0.35156 Eigenvalues --- 0.35306 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35759 0.35790 0.35816 0.36085 0.36104 Eigenvalues --- 0.36230 0.39041 0.41023 0.41407 0.42116 Eigenvalues --- 0.42714 0.43308 0.43732 0.45046 0.45128 Eigenvalues --- 0.46411 0.46491 0.46883 0.47092 0.47424 Eigenvalues --- 0.47612 0.47920 0.48194 0.48699 0.50624 Eigenvalues --- 0.51524 0.52803 0.54055 0.54884 0.57603 Eigenvalues --- 0.60871 0.65845 1.30413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.11662764D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59789 0.50265 -0.10055 Iteration 1 RMS(Cart)= 0.05189555 RMS(Int)= 0.00073649 Iteration 2 RMS(Cart)= 0.00127512 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33633 0.00027 0.00011 0.00032 0.00045 3.33678 R2 3.26239 0.00011 -0.00035 0.00025 -0.00011 3.26228 R3 2.58374 -0.00001 -0.00006 0.00007 0.00001 2.58375 R4 2.55232 0.00001 0.00000 0.00000 0.00001 2.55232 R5 2.67147 -0.00004 0.00024 -0.00028 -0.00004 2.67143 R6 1.83811 0.00125 0.00075 -0.00019 0.00056 1.83867 R7 2.56892 0.00027 0.00029 -0.00019 0.00010 2.56903 R8 2.74512 0.00278 0.00059 0.00221 0.00280 2.74792 R9 2.54729 0.00025 0.00014 0.00014 0.00028 2.54758 R10 2.44386 0.00045 0.00009 0.00028 0.00038 2.44424 R11 2.61052 0.00056 -0.00023 0.00072 0.00049 2.61101 R12 2.50392 0.00061 -0.00008 0.00037 0.00029 2.50421 R13 2.49938 0.00043 -0.00014 0.00025 0.00011 2.49950 R14 2.56665 -0.00130 -0.00027 -0.00063 -0.00091 2.56575 R15 2.18430 0.00015 0.00002 0.00004 0.00006 2.18436 R16 2.95378 0.00416 -0.00041 0.00746 0.00705 2.96083 R17 2.92623 0.00310 -0.00165 0.00683 0.00518 2.93142 R18 2.90369 0.00245 -0.00007 0.00410 0.00402 2.90772 R19 2.90258 0.00066 0.00009 0.00115 0.00124 2.90382 R20 2.84400 0.00168 0.00020 0.00255 0.00276 2.84676 R21 2.06466 -0.00108 0.00003 -0.00093 -0.00090 2.06376 R22 2.06047 -0.00036 0.00013 -0.00043 -0.00030 2.06017 R23 2.05433 0.00057 0.00061 -0.00029 0.00032 2.05465 R24 2.63206 0.00115 -0.00036 0.00170 0.00134 2.63340 R25 2.64030 0.00079 0.00032 0.00043 0.00075 2.64105 R26 2.05757 -0.00004 0.00004 -0.00009 -0.00006 2.05752 R27 2.06337 -0.00005 -0.00001 -0.00008 -0.00010 2.06327 R28 2.06354 -0.00005 0.00005 -0.00008 -0.00003 2.06351 R29 2.61543 0.00027 0.00008 0.00023 0.00031 2.61574 R30 2.63076 0.00022 0.00006 0.00007 0.00013 2.63089 R31 2.04355 -0.00021 -0.00001 -0.00011 -0.00011 2.04344 R32 2.59491 -0.00025 -0.00002 -0.00024 -0.00027 2.59463 R33 2.78212 0.00037 0.00019 0.00042 0.00061 2.78273 R34 2.61904 -0.00014 0.00007 -0.00031 -0.00023 2.61880 R35 2.04304 0.00014 0.00007 0.00013 0.00019 2.04324 R36 2.61773 -0.00039 0.00011 -0.00055 -0.00044 2.61728 R37 2.04462 0.00008 0.00003 0.00008 0.00012 2.04474 R38 2.03929 -0.00003 0.00008 -0.00012 -0.00004 2.03925 R39 2.03762 -0.00004 -0.00003 -0.00004 -0.00006 2.03755 R40 2.65326 -0.00000 -0.00001 0.00000 -0.00000 2.65326 R41 2.65298 -0.00002 -0.00006 0.00001 -0.00005 2.65293 R42 2.03914 -0.00001 0.00002 -0.00003 -0.00001 2.03912 R43 2.61887 0.00012 -0.00002 0.00012 0.00010 2.61897 R44 2.04681 0.00002 0.00002 0.00002 0.00004 2.04685 R45 2.62153 0.00011 -0.00001 0.00012 0.00011 2.62164 R46 2.04496 -0.00005 -0.00001 -0.00007 -0.00008 2.04488 R47 2.65212 -0.00005 0.00001 -0.00006 -0.00005 2.65207 R48 2.04663 -0.00002 0.00000 -0.00003 -0.00003 2.04660 R49 2.64948 -0.00001 0.00000 -0.00002 -0.00002 2.64946 R50 2.04681 -0.00002 0.00000 -0.00003 -0.00002 2.04679 R51 2.70074 0.00019 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0.00049 D117 -0.00113 -0.00000 0.00005 -0.00008 -0.00003 -0.00116 D118 -3.14128 0.00000 -0.00002 0.00007 0.00005 -3.14123 D119 3.13578 -0.00001 0.00008 -0.00021 -0.00013 3.13565 D120 -0.00437 -0.00000 0.00000 -0.00005 -0.00005 -0.00442 D121 0.00170 0.00000 -0.00003 0.00009 0.00006 0.00175 D122 -3.14135 0.00000 0.00004 -0.00006 -0.00002 -3.14137 D123 -3.14064 -0.00000 -0.00005 0.00008 0.00003 -3.14061 D124 -0.00050 -0.00000 0.00003 -0.00007 -0.00005 -0.00055 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.291410 0.001800 NO RMS Displacement 0.052072 0.001200 NO Predicted change in Energy=-3.657194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.711816 -1.708471 2.578390 2 9 0 -3.556133 -0.990611 1.780213 3 9 0 -7.038922 -0.995661 -1.363851 4 8 0 -0.847452 0.230430 -1.309232 5 7 0 -2.084453 2.008477 0.718183 6 7 0 1.545517 -1.085794 0.226941 7 7 0 -1.803194 2.741452 -0.391682 8 7 0 -3.515820 3.669660 0.750026 9 7 0 8.631713 0.999737 -1.637367 10 6 0 -1.531852 -0.242450 -0.166248 11 6 0 -0.890242 -1.617213 0.225206 12 6 0 -1.356957 0.778720 0.988294 13 6 0 -3.024125 -0.449217 -0.479234 14 6 0 -0.810196 -2.560420 -0.985250 15 6 0 0.469921 -1.444564 0.849315 16 6 0 -3.961139 -0.810961 0.486730 17 6 0 -3.512324 -0.281583 -1.778004 18 6 0 2.637831 -0.981592 1.066612 19 6 0 -5.307438 -1.000630 0.226936 20 6 0 -4.856304 -0.461630 -2.093499 21 6 0 -3.111183 2.579132 1.379701 22 6 0 2.371477 -1.276357 2.380901 23 6 0 -5.730480 -0.817850 -1.080007 24 6 0 3.933628 -0.567967 0.502480 25 6 0 -2.689910 3.724066 -0.326243 26 6 0 5.112821 -0.587765 1.264349 27 6 0 4.003042 -0.136514 -0.831643 28 6 0 6.321508 -0.185093 0.718781 29 6 0 5.208780 0.267659 -1.386144 30 6 0 6.379459 0.247939 -0.614899 31 6 0 7.624317 0.663522 -1.181028 32 1 0 -1.543927 -2.060559 0.979400 33 1 0 -0.297070 1.013925 1.087524 34 1 0 -1.724594 0.376670 1.929230 35 1 0 -0.145069 -2.141805 -1.738798 36 1 0 -1.799333 -2.703400 -1.424876 37 1 0 -0.423844 -3.533324 -0.674497 38 1 0 -0.989914 1.190884 -1.371858 39 1 0 -2.808508 -0.009179 -2.552432 40 1 0 -5.995310 -1.277185 1.013965 41 1 0 -5.225515 -0.329411 -3.101958 42 1 0 -3.523046 2.166933 2.287980 43 1 0 3.041512 -1.263238 3.225563 44 1 0 -2.735208 4.499738 -1.075007 45 1 0 5.094235 -0.929148 2.292121 46 1 0 3.097354 -0.122434 -1.423656 47 1 0 7.225163 -0.206662 1.315320 48 1 0 5.250969 0.600558 -2.415967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.400886 0.000000 3 F 8.724867 4.692013 0.000000 4 O 4.615654 4.286323 6.311940 0.000000 5 N 5.009511 3.505464 6.156823 2.966822 0.000000 6 N 2.571400 5.333718 8.731056 3.133460 4.795051 7 N 5.911719 4.660280 6.505687 2.839115 1.359470 8 N 7.080969 4.772949 6.216586 4.815500 2.193024 9 N 9.371860 12.813466 15.799532 9.515990 11.018275 10 C 3.836184 2.906229 5.685894 1.413659 2.480777 11 C 2.848227 3.149230 6.381042 2.402107 3.848999 12 C 3.604768 2.931560 6.400448 2.416370 1.454136 13 C 4.989193 2.383535 4.147257 2.426669 2.890856 14 C 3.967603 4.201458 6.433415 2.809839 5.039865 15 C 1.765747 4.157132 7.841067 3.033216 4.297152 16 C 5.197796 1.367261 3.596040 3.742328 3.394812 17 C 6.233581 3.628435 3.621923 2.753805 3.676158 18 C 2.554087 6.234941 9.977319 4.388716 5.600168 19 C 6.500908 2.340906 2.351310 4.875120 4.436630 20 C 7.374627 4.120183 2.362498 4.143056 4.657268 21 C 5.868196 3.619593 5.977738 4.227439 1.348120 22 C 1.726325 5.964816 10.132007 5.123377 5.780145 23 C 7.461921 3.597012 1.350631 4.999540 4.951275 24 C 3.998778 7.609713 11.138355 5.174791 6.549953 25 C 7.037123 5.235999 6.501258 4.070186 2.097773 26 C 4.727741 8.693628 12.439400 6.543517 7.670693 27 C 4.993150 8.043158 11.088118 4.887743 6.637812 28 C 6.103070 9.967109 13.546049 7.461868 8.687458 29 C 6.312314 9.403869 12.312703 6.056834 7.787803 30 C 6.793145 10.294977 13.496682 7.260210 8.747252 31 C 8.218409 11.683645 14.757943 8.483800 9.983793 32 H 2.787313 2.415587 6.067932 3.312332 4.113084 33 H 3.263737 3.888377 7.449848 2.580935 2.078529 34 H 3.271898 2.290458 6.400762 3.358333 2.063717 35 H 4.422686 5.034287 6.998531 2.511049 5.198347 36 H 4.829274 4.036407 5.511206 3.086553 5.184185 37 H 3.898857 4.722522 7.118581 3.840335 5.950524 38 H 5.187157 4.613019 6.432072 0.972980 2.496947 39 H 6.450242 4.504882 4.503584 2.334246 3.910514 40 H 6.900651 2.572712 2.611971 5.845562 5.116431 41 H 8.331871 5.201886 2.598721 4.763898 5.470417 42 H 5.747795 3.198281 5.974885 4.883521 2.135162 43 H 2.458566 6.759606 11.079236 6.157877 6.577735 44 H 7.985684 6.242607 6.986043 4.673915 3.137737 45 H 4.460369 8.665719 12.672176 7.044005 7.914574 46 H 4.921654 7.435549 10.173995 3.962208 5.998281 47 H 6.802534 10.819752 14.534944 8.499791 9.588137 48 H 7.132961 9.884573 12.437696 6.209074 8.100219 6 7 8 9 10 6 N 0.000000 7 N 5.122926 0.000000 8 N 6.964560 2.257909 0.000000 9 N 7.618349 10.652351 12.664544 0.000000 10 C 3.214970 3.004682 4.481104 10.344335 0.000000 11 C 2.493057 4.495775 5.926224 10.049141 1.566804 12 C 3.532765 2.440445 3.615936 10.330366 1.551239 13 C 4.667499 3.417412 4.326429 11.802512 1.538698 14 C 3.032048 5.426621 7.010384 10.111855 2.562136 15 C 1.293435 4.922383 6.484696 8.875418 2.546280 16 C 5.519628 4.248290 4.510388 12.898462 2.578957 17 C 5.499846 3.739218 4.690764 12.212255 2.553734 18 C 1.381685 5.975816 7.720219 6.867589 4.410502 19 C 6.853485 5.163874 5.029427 14.204824 3.870979 20 C 6.837934 4.741033 5.191348 13.574617 3.848937 21 C 6.037002 2.207936 1.322677 12.226724 3.584072 22 C 2.314750 6.423230 7.860223 7.779308 4.774192 23 C 7.397300 5.344717 5.328367 14.487472 4.335264 24 C 2.459093 6.683030 8.573974 5.395242 5.515852 25 C 6.432699 1.325171 1.357734 11.718369 4.135208 26 C 3.748321 7.852222 9.635541 4.829359 6.805699 27 C 2.839218 6.495278 8.574493 4.833720 5.575754 28 C 4.885003 8.706811 10.565657 3.506038 7.903279 29 C 4.225325 7.501758 9.604971 3.509348 6.869096 30 C 5.084735 8.557058 10.558776 2.585205 7.939183 31 C 6.480300 9.686011 11.699080 1.155912 9.256673 32 H 3.325812 5.000639 6.064354 10.943332 2.148994 33 H 2.923106 2.727784 4.186548 9.335330 2.162200 34 H 3.966133 3.314363 3.929733 10.970958 2.193510 35 H 2.799531 5.330131 7.164450 9.322632 2.829070 36 H 4.066100 5.542013 6.949275 11.070911 2.777043 37 H 3.268238 6.430816 7.966967 10.172456 3.509395 38 H 3.764017 2.006596 4.126369 9.627187 1.949779 39 H 5.276510 3.639433 4.994034 11.521020 2.716274 40 H 7.584202 5.974874 5.539749 15.038741 4.731388 41 H 7.582912 5.337422 5.809768 13.997658 4.719015 42 H 6.365410 3.235514 2.150243 12.826100 3.974067 43 H 3.355774 7.252115 8.570903 7.747224 5.784639 44 H 7.156664 2.104081 2.151541 11.906852 4.976169 45 H 4.108881 8.261394 9.882315 5.628074 7.100716 46 H 2.461855 5.769070 7.927101 5.651024 4.798440 47 H 5.849429 9.649687 11.433029 3.485992 8.881534 48 H 4.853774 7.644761 9.813230 3.492132 7.195733 11 12 13 14 15 11 C 0.000000 12 C 2.557464 0.000000 13 C 2.532570 2.537896 0.000000 14 C 1.536636 3.917101 3.100760 0.000000 15 C 1.506440 2.880936 3.868348 2.499893 0.000000 16 C 3.185726 3.091992 1.393535 3.893042 4.490792 17 C 3.559785 3.663639 1.397584 3.622575 4.910560 18 C 3.682292 4.366138 5.893285 4.311813 2.227419 19 C 4.460023 4.399097 2.452805 4.911978 5.827719 20 C 4.737237 4.825075 2.441902 4.690855 6.164007 21 C 4.886180 2.544011 3.554450 6.107580 5.412555 22 C 3.924540 4.479276 6.162553 4.806541 2.447441 23 C 5.076462 5.094567 2.796636 5.220605 6.523804 24 C 4.944443 5.480864 7.027673 5.356032 3.589705 25 C 5.663230 3.489962 4.189439 6.592601 6.170997 26 C 6.178702 6.618272 8.322811 6.635827 4.739503 27 C 5.220501 5.734058 7.042944 5.391306 4.125477 28 C 7.369119 7.743410 9.425808 7.707600 5.987017 29 C 6.583864 7.000574 8.313671 6.662343 5.512329 30 C 7.552028 7.918592 9.430368 7.727561 6.319109 31 C 8.926195 9.240266 10.729400 9.031785 7.729923 32 H 1.092093 2.845443 2.629643 2.155939 2.109966 33 H 2.831667 1.090197 3.468767 4.163609 2.586347 34 H 2.752346 1.087273 2.858596 4.237548 3.049427 35 H 2.165131 4.175545 3.569359 1.088792 2.750034 36 H 2.174630 4.259606 2.734172 1.091835 3.450525 37 H 2.167596 4.714796 4.038726 1.091960 2.735641 38 H 3.232021 2.423822 2.761290 3.775453 3.743035 39 H 3.739090 3.906984 2.130322 3.599742 4.937642 40 H 5.176822 5.073630 3.426823 5.703417 6.469493 41 H 5.614539 5.737931 3.426244 5.380789 7.020977 42 H 5.050391 2.882405 3.840655 6.357787 5.572831 43 H 4.958440 5.340552 7.154028 5.852289 3.506069 44 H 6.520088 4.472444 4.993053 7.318440 7.022150 45 H 6.368637 6.799608 8.591771 6.947268 4.871512 46 H 4.566621 5.144945 6.202517 4.626546 3.717234 47 H 8.308900 8.644693 10.408034 8.683307 6.883522 48 H 7.043350 7.435417 8.563302 6.984015 6.140278 16 17 18 19 20 16 C 0.000000 17 C 2.368690 0.000000 18 C 6.626597 6.812213 0.000000 19 C 1.384192 2.785543 7.989538 0.000000 20 C 2.753349 1.392206 8.149768 2.424554 0.000000 21 C 3.607292 4.279685 6.769633 4.355124 4.935059 22 C 6.626198 7.273594 1.373021 7.980058 8.539605 23 C 2.363320 2.386420 8.640799 1.385811 1.385006 24 C 7.898521 7.792612 1.472556 9.255292 9.165877 25 C 4.779479 4.339262 7.243486 5.429569 5.033539 26 C 9.109954 9.151108 2.513917 10.479909 10.520195 27 C 8.100690 7.576105 2.486228 9.410225 8.954663 28 C 10.304290 10.146304 3.784821 11.667879 11.529478 29 C 9.421172 8.747163 3.766486 10.714543 10.116230 30 C 10.452887 9.973995 4.282407 11.783514 11.354828 31 C 11.797386 11.192603 5.711683 13.114193 12.564412 32 H 2.765345 3.826566 4.319592 3.981667 4.792820 33 H 4.137217 4.497493 3.549108 5.468349 5.751764 34 H 2.914345 4.168076 4.649702 4.198992 5.166498 35 H 4.613731 3.847125 4.118368 5.640607 5.014433 36 H 3.450937 2.987345 5.372202 4.234939 3.849371 37 H 4.612176 4.618468 4.349327 5.574640 5.576340 38 H 4.036076 2.948842 4.881220 5.099009 4.266210 39 H 3.347823 1.081342 6.611027 3.866848 2.146811 40 H 2.152486 3.866722 8.638360 1.081234 3.408636 41 H 3.835260 2.165680 8.923818 3.396878 1.082030 42 H 3.507745 4.746321 7.025763 4.179164 5.280557 43 H 7.532788 8.303739 2.214352 8.875004 9.555652 44 H 5.669696 4.894808 7.968755 6.210111 5.491043 45 H 9.234350 9.542437 2.745641 10.604948 10.884184 46 H 7.344792 6.621082 2.674088 8.610239 7.989018 47 H 11.233215 11.174430 4.658969 12.604804 12.555752 48 H 9.761198 8.830655 4.632499 11.001305 10.168048 21 22 23 24 25 21 C 0.000000 22 C 6.776928 0.000000 23 C 4.944732 8.822121 0.000000 24 C 7.765507 2.543737 9.796003 0.000000 25 C 2.097282 7.612523 5.517448 7.935968 0.000000 26 C 8.813444 3.039049 11.096221 1.404042 9.055633 27 C 7.929501 3.779112 9.760500 1.403871 7.743069 28 C 9.851569 4.422244 12.201903 2.428034 9.878221 29 C 9.067226 4.962349 10.997247 2.427176 8.686739 30 C 9.974226 5.230891 12.165643 2.810041 9.717008 31 C 11.201690 6.636475 13.437085 4.239334 10.792630 32 H 4.913580 4.231970 4.828323 5.697270 6.039857 33 H 3.233338 3.746913 6.129889 4.554499 3.881918 34 H 2.659972 4.440079 5.150681 5.911296 4.150188 35 H 6.388280 4.904480 5.777861 4.912847 6.548281 36 H 6.123051 5.823748 4.373574 6.414172 6.581219 37 H 6.985960 4.716267 5.974832 5.400572 7.610916 38 H 3.741403 5.609761 5.156856 5.554093 3.224951 39 H 4.717271 7.264693 3.370445 7.423014 4.348230 40 H 4.829403 8.477714 2.160057 9.967368 6.142828 41 H 5.745894 9.416620 2.140525 9.845749 5.528522 42 H 1.079124 6.827172 5.012488 8.140618 3.154828 43 H 7.485097 1.078227 9.781828 2.948636 8.386760 44 H 3.139376 8.448953 6.103149 8.523113 1.079058 45 H 8.970475 2.746243 11.338346 2.163395 9.439341 46 H 7.328246 4.041421 8.861848 2.146591 7.035076 47 H 10.705365 5.083108 13.189384 3.409613 10.791387 48 H 9.394011 5.901206 11.152977 3.408544 8.785261 26 27 28 29 30 26 C 0.000000 27 C 2.414212 0.000000 28 C 1.385897 2.789526 0.000000 29 C 2.786768 1.387310 2.423605 0.000000 30 C 2.415439 2.417052 1.403416 1.402034 0.000000 31 C 3.721988 3.725018 2.454941 2.456339 1.429294 32 H 6.823681 6.144159 8.090140 7.524324 8.405415 33 H 5.644785 4.847440 6.736407 6.081967 6.932606 34 H 6.937034 6.378996 8.156011 7.686043 8.494989 35 H 6.251348 4.695844 7.189230 5.881631 7.038714 36 H 7.712698 6.372471 8.768420 7.611986 8.732646 37 H 6.564305 5.582144 7.658436 6.832303 7.783729 38 H 6.881609 5.194557 7.727934 6.267084 7.467917 39 H 8.811926 7.026703 9.699947 8.106403 9.393556 40 H 11.132321 10.231053 12.368662 11.561950 12.574344 41 H 11.225533 9.505673 12.163577 10.591270 11.882518 42 H 9.122191 8.466399 10.242540 9.661842 10.496135 43 H 2.931373 4.319140 4.266700 5.320577 5.307984 44 H 9.640894 8.182791 10.353232 9.006344 10.068101 45 H 1.083145 3.402480 2.129604 3.869768 3.389410 46 H 3.391756 1.082104 3.871580 2.147487 3.400512 47 H 2.147051 3.872523 1.083014 3.404217 2.155835 48 H 3.869874 2.147249 3.404401 1.083114 2.154455 31 32 33 34 35 31 C 0.000000 32 H 9.805344 0.000000 33 H 8.247271 3.319457 0.000000 34 H 9.856882 2.622003 1.775497 0.000000 35 H 8.279150 3.058105 4.239085 4.721445 0.000000 36 H 10.010035 2.501802 4.731538 4.554387 1.774972 37 H 9.090819 2.481732 4.878346 4.874361 1.773916 38 H 8.632467 4.050583 2.561231 3.478488 3.457633 39 H 10.544056 4.275648 4.539091 4.626991 3.507706 40 H 13.931209 4.519920 6.142031 4.670328 6.523082 41 H 13.030505 5.762677 6.606503 6.169915 5.563624 42 H 11.771064 4.847781 3.630074 2.562844 6.796388 43 H 6.643233 5.167903 4.571960 5.204377 5.964148 44 H 11.047513 6.976907 4.771996 5.200623 7.159577 45 H 4.582649 6.860651 5.856002 6.952214 6.720800 46 H 4.601086 5.574270 4.372579 5.894245 3.832816 47 H 2.673630 8.969210 7.624022 8.989734 8.209309 48 H 2.676157 8.048644 6.574653 8.221274 6.090677 36 37 38 39 40 36 H 0.000000 37 H 1.773080 0.000000 38 H 3.977866 4.808834 0.000000 39 H 3.090088 4.651114 2.478144 0.000000 40 H 5.058484 6.243581 6.069391 4.948003 0.000000 41 H 4.493012 6.262082 4.821293 2.499289 4.293214 42 H 6.362124 7.132618 4.556735 5.354962 4.426867 43 H 6.865451 5.689679 6.588732 8.317490 9.303522 44 H 7.272102 8.368566 3.752691 4.745366 6.954489 45 H 8.030275 6.784671 7.411892 9.315009 11.168385 46 H 5.535244 4.959259 4.293395 6.013832 9.484302 47 H 9.756224 8.575160 8.755658 10.755142 13.267168 48 H 7.848895 7.233616 6.355098 8.083661 11.906685 41 42 43 44 45 41 H 0.000000 42 H 6.179123 0.000000 43 H 10.452430 7.465826 0.000000 44 H 5.799210 4.168015 9.223735 0.000000 45 H 11.659889 9.156597 2.279606 10.104976 0.000000 46 H 8.492919 7.927617 4.787461 7.450154 4.294802 47 H 13.211616 11.050068 4.718932 11.272660 2.452953 48 H 10.540026 10.077896 6.338951 8.987814 4.952843 46 47 48 46 H 0.000000 47 H 4.954583 0.000000 48 H 2.479004 4.297854 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2785916 0.0626030 0.0598194 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.1079937260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3094.0497874187 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.77D-06 NBF= 809 NBsUse= 802 1.00D-06 EigRej= 9.96D-07 NBFU= 802 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.002461 0.007544 0.000957 Rot= 1.000000 0.000009 -0.000016 0.000383 Ang= 0.04 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86142833 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022174 0.000407471 0.000054433 2 9 0.000110112 -0.000253713 -0.000112376 3 9 0.000031904 0.000010693 -0.000000297 4 8 0.000718890 -0.000060810 0.000133009 5 7 0.001045766 0.000696858 0.000911519 6 7 0.000026048 -0.000005861 -0.000011087 7 7 -0.000152246 -0.000083666 -0.000234891 8 7 0.000047157 0.000137666 -0.000028211 9 7 0.000051143 0.000016234 -0.000026251 10 6 -0.000422015 -0.000227478 -0.000181159 11 6 0.000233574 -0.000436768 -0.000602091 12 6 -0.000193597 -0.000058124 0.000095215 13 6 -0.000238870 0.000197329 0.000240863 14 6 -0.000142357 0.000002909 -0.000059131 15 6 0.000091586 -0.000103747 0.000447899 16 6 -0.000119558 -0.000008850 -0.000020324 17 6 -0.000214952 -0.000080942 -0.000043457 18 6 -0.000059163 -0.000064945 0.000181017 19 6 -0.000006945 -0.000017440 -0.000010783 20 6 -0.000074365 -0.000006485 0.000015340 21 6 -0.000737668 -0.000450129 -0.000732693 22 6 0.000120066 -0.000158855 -0.000064127 23 6 -0.000025955 -0.000020584 -0.000062624 24 6 0.000062156 0.000053556 0.000012852 25 6 -0.000160497 -0.000040344 0.000184173 26 6 0.000002742 -0.000023590 -0.000063764 27 6 0.000012810 0.000045245 -0.000015736 28 6 -0.000005371 0.000024383 -0.000025845 29 6 -0.000010776 -0.000021923 0.000026158 30 6 -0.000000016 -0.000005841 0.000020604 31 6 0.000024219 0.000008559 -0.000004612 32 1 -0.000279487 -0.000043067 0.000158082 33 1 -0.000045162 -0.000002436 -0.000295293 34 1 0.000185410 0.000268853 0.000152021 35 1 0.000009856 -0.000099324 -0.000057101 36 1 0.000113263 -0.000097423 0.000006895 37 1 -0.000011101 0.000052426 -0.000022392 38 1 -0.000035536 0.000413909 -0.000114060 39 1 -0.000074910 -0.000059025 -0.000055536 40 1 -0.000053778 -0.000006854 0.000016572 41 1 -0.000026632 -0.000004176 -0.000029423 42 1 0.000182049 0.000165549 0.000169785 43 1 -0.000002715 -0.000056066 -0.000028330 44 1 0.000007496 0.000026358 0.000033645 45 1 -0.000020081 -0.000036855 0.000004430 46 1 0.000000170 0.000000636 0.000044947 47 1 -0.000001410 0.000004171 -0.000018134 48 1 0.000016572 0.000002513 0.000010270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045766 RMS 0.000217795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719202 RMS 0.000152379 Search for a local minimum. Step number 4 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.87D-04 DEPred=-3.66D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2796D-01 Trust test= 7.85D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00227 0.00251 0.00282 0.00547 0.00718 Eigenvalues --- 0.00841 0.01094 0.01233 0.01301 0.01443 Eigenvalues --- 0.01612 0.01695 0.01695 0.01735 0.01753 Eigenvalues --- 0.01986 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02140 0.02155 0.02156 0.02163 Eigenvalues --- 0.02187 0.02195 0.02207 0.02227 0.02238 Eigenvalues --- 0.02279 0.02284 0.02287 0.02338 0.02453 Eigenvalues --- 0.02504 0.02519 0.02585 0.03798 0.04686 Eigenvalues --- 0.04758 0.05391 0.05522 0.05573 0.05638 Eigenvalues --- 0.05860 0.06510 0.07204 0.09301 0.12841 Eigenvalues --- 0.15666 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16068 0.16535 Eigenvalues --- 0.16980 0.18123 0.19661 0.22000 0.22387 Eigenvalues --- 0.22804 0.22964 0.23204 0.23508 0.23688 Eigenvalues --- 0.23994 0.24358 0.24637 0.24754 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25002 Eigenvalues --- 0.25280 0.26557 0.27824 0.28151 0.28523 Eigenvalues --- 0.28601 0.30592 0.31692 0.32391 0.34563 Eigenvalues --- 0.34630 0.34728 0.34941 0.34995 0.35170 Eigenvalues --- 0.35246 0.35602 0.35623 0.35638 0.35720 Eigenvalues --- 0.35758 0.35792 0.35809 0.36085 0.36104 Eigenvalues --- 0.36231 0.38237 0.41022 0.41408 0.42114 Eigenvalues --- 0.42699 0.43207 0.43693 0.45047 0.45128 Eigenvalues --- 0.46411 0.46521 0.46936 0.47001 0.47372 Eigenvalues --- 0.47631 0.47911 0.48196 0.48590 0.50617 Eigenvalues --- 0.51526 0.52920 0.54008 0.54885 0.57608 Eigenvalues --- 0.60793 0.65853 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.56206762D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35555 0.35591 0.50161 -0.21307 Iteration 1 RMS(Cart)= 0.04664482 RMS(Int)= 0.00040946 Iteration 2 RMS(Cart)= 0.00088284 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33678 0.00004 -0.00043 0.00052 0.00010 3.33688 R2 3.26228 0.00001 0.00007 0.00051 0.00057 3.26285 R3 2.58375 -0.00004 -0.00005 0.00003 -0.00002 2.58373 R4 2.55232 -0.00003 -0.00000 -0.00005 -0.00006 2.55227 R5 2.67143 0.00043 0.00016 0.00046 0.00062 2.67205 R6 1.83867 0.00042 0.00008 0.00036 0.00044 1.83911 R7 2.56903 0.00009 0.00014 -0.00010 0.00007 2.56909 R8 2.74792 0.00021 -0.00224 0.00327 0.00102 2.74894 R9 2.54758 0.00013 -0.00025 0.00035 0.00013 2.54771 R10 2.44424 0.00011 -0.00036 0.00047 0.00012 2.44436 R11 2.61101 0.00012 -0.00059 0.00124 0.00066 2.61166 R12 2.50421 0.00012 -0.00023 0.00070 0.00046 2.50467 R13 2.49950 -0.00002 -0.00009 0.00038 0.00029 2.49978 R14 2.56575 -0.00017 0.00066 -0.00112 -0.00049 2.56526 R15 2.18436 0.00006 -0.00005 0.00008 0.00003 2.18439 R16 2.96083 0.00056 -0.00724 0.01167 0.00444 2.96527 R17 2.93142 0.00065 -0.00610 0.01139 0.00529 2.93671 R18 2.90772 0.00072 -0.00420 0.00750 0.00331 2.91103 R19 2.90382 0.00019 -0.00133 0.00197 0.00064 2.90446 R20 2.84676 0.00053 -0.00290 0.00462 0.00172 2.84848 R21 2.06376 0.00029 0.00065 -0.00058 0.00007 2.06383 R22 2.06017 -0.00007 0.00027 -0.00083 -0.00055 2.05962 R23 2.05465 -0.00003 0.00020 -0.00054 -0.00035 2.05430 R24 2.63340 0.00007 -0.00162 0.00241 0.00079 2.63419 R25 2.64105 0.00029 -0.00057 0.00105 0.00048 2.64153 R26 2.05752 0.00001 0.00007 -0.00011 -0.00004 2.05748 R27 2.06327 -0.00009 0.00011 -0.00033 -0.00022 2.06305 R28 2.06351 -0.00006 0.00003 -0.00028 -0.00025 2.06326 R29 2.61574 0.00009 -0.00030 0.00041 0.00012 2.61586 R30 2.63089 0.00009 -0.00007 0.00026 0.00019 2.63108 R31 2.04344 -0.00002 0.00003 -0.00023 -0.00021 2.04323 R32 2.59463 -0.00010 0.00027 -0.00051 -0.00025 2.59438 R33 2.78273 0.00015 -0.00061 0.00082 0.00021 2.78294 R34 2.61880 -0.00001 0.00031 -0.00045 -0.00014 2.61866 R35 2.04324 0.00005 -0.00017 0.00025 0.00008 2.04332 R36 2.61728 -0.00009 0.00051 -0.00091 -0.00040 2.61688 R37 2.04474 0.00004 -0.00011 0.00018 0.00007 2.04481 R38 2.03925 0.00001 0.00008 -0.00015 -0.00007 2.03918 R39 2.03755 -0.00002 0.00006 -0.00009 -0.00004 2.03752 R40 2.65326 -0.00002 0.00000 -0.00003 -0.00003 2.65322 R41 2.65293 -0.00001 0.00004 0.00003 0.00007 2.65300 R42 2.03912 -0.00001 0.00002 -0.00006 -0.00004 2.03909 R43 2.61897 0.00005 -0.00011 0.00026 0.00015 2.61912 R44 2.04685 0.00002 -0.00003 0.00005 0.00002 2.04686 R45 2.62164 0.00003 -0.00012 0.00022 0.00010 2.62173 R46 2.04488 -0.00002 0.00008 -0.00015 -0.00006 2.04482 R47 2.65207 -0.00003 0.00005 -0.00013 -0.00008 2.65199 R48 2.04660 -0.00001 0.00003 -0.00007 -0.00004 2.04656 R49 2.64946 0.00000 0.00002 -0.00002 0.00000 2.64946 R50 2.04679 -0.00001 0.00003 -0.00006 -0.00003 2.04676 R51 2.70097 0.00009 -0.00023 0.00040 0.00017 2.70114 A1 1.55306 0.00011 -0.00114 0.00186 0.00075 1.55382 A2 1.88742 0.00016 0.00191 -0.00299 -0.00107 1.88634 A3 2.09915 0.00017 -0.00103 0.00201 0.00079 2.09994 A4 1.90704 -0.00016 0.00182 -0.00332 -0.00158 1.90546 A5 2.27556 -0.00003 -0.00071 0.00013 -0.00076 2.27481 A6 1.96700 0.00008 -0.00108 0.00173 0.00070 1.96770 A7 1.79367 -0.00001 -0.00097 0.00167 0.00074 1.79442 A8 1.79704 -0.00007 0.00101 -0.00200 -0.00100 1.79604 A9 1.87262 0.00011 0.00274 -0.00447 -0.00173 1.87088 A10 1.90390 -0.00051 0.00347 -0.00848 -0.00502 1.89888 A11 1.92838 0.00042 0.00451 -0.00237 0.00213 1.93051 A12 1.92355 0.00028 -0.00609 0.01097 0.00490 1.92845 A13 1.90716 -0.00046 -0.00070 0.00017 -0.00051 1.90666 A14 1.92751 0.00017 -0.00382 0.00402 0.00023 1.92774 A15 1.94239 0.00015 -0.00096 0.00271 0.00174 1.94413 A16 1.95270 0.00017 -0.00705 0.00896 0.00191 1.95461 A17 1.85837 -0.00022 0.00087 -0.00364 -0.00276 1.85561 A18 1.92801 -0.00010 0.00088 0.00123 0.00206 1.93007 A19 1.90287 0.00002 0.00346 -0.00515 -0.00170 1.90116 A20 1.87639 -0.00003 0.00330 -0.00499 -0.00169 1.87469 A21 1.94127 0.00012 -0.00890 0.01167 0.00277 1.94404 A22 1.89741 0.00003 0.00589 -0.00775 -0.00185 1.89556 A23 1.88001 -0.00022 -0.00014 -0.00054 -0.00070 1.87931 A24 1.89587 -0.00024 0.00199 -0.00373 -0.00172 1.89415 A25 1.94180 0.00028 -0.00063 0.00273 0.00211 1.94391 A26 1.90682 0.00002 0.00208 -0.00280 -0.00073 1.90609 A27 2.14838 -0.00022 -0.00404 0.00421 0.00016 2.14854 A28 2.10794 0.00048 0.00213 -0.00100 0.00112 2.10906 A29 2.02686 -0.00026 0.00192 -0.00322 -0.00130 2.02556 A30 1.91879 0.00015 -0.00115 0.00173 0.00058 1.91937 A31 1.92876 0.00013 -0.00063 0.00090 0.00027 1.92903 A32 1.91893 -0.00006 -0.00021 0.00024 0.00003 1.91896 A33 1.90192 -0.00009 0.00037 -0.00061 -0.00025 1.90167 A34 1.90009 -0.00007 0.00066 -0.00103 -0.00037 1.89972 A35 1.89489 -0.00007 0.00102 -0.00132 -0.00029 1.89459 A36 1.98092 -0.00017 0.00164 -0.00254 -0.00092 1.98000 A37 2.10860 0.00015 -0.00060 0.00250 0.00182 2.11042 A38 2.19355 0.00002 -0.00119 0.00045 -0.00082 2.19273 A39 2.08369 -0.00017 -0.00182 0.00209 0.00027 2.08396 A40 2.03495 0.00003 0.00229 -0.00318 -0.00089 2.03406 A41 2.16454 0.00015 -0.00047 0.00109 0.00063 2.16516 A42 2.13211 0.00010 -0.00133 0.00200 0.00067 2.13278 A43 2.05827 0.00005 0.00037 0.00006 0.00043 2.05870 A44 2.09279 -0.00014 0.00096 -0.00206 -0.00110 2.09169 A45 1.99563 0.00000 0.00004 -0.00002 0.00001 1.99564 A46 2.07606 0.00002 -0.00026 0.00033 0.00008 2.07614 A47 2.21145 -0.00002 0.00020 -0.00026 -0.00007 2.21138 A48 2.04411 0.00001 -0.00046 0.00052 0.00007 2.04418 A49 2.11438 0.00002 -0.00004 0.00037 0.00032 2.11470 A50 2.12469 -0.00004 0.00050 -0.00089 -0.00039 2.12430 A51 2.06774 0.00003 0.00001 0.00011 0.00011 2.06785 A52 2.12328 0.00000 -0.00003 0.00056 0.00053 2.12381 A53 2.09216 -0.00003 0.00003 -0.00067 -0.00064 2.09152 A54 1.92665 0.00013 -0.00170 0.00323 0.00156 1.92821 A55 2.14361 -0.00006 0.00055 -0.00182 -0.00131 2.14230 A56 2.21288 -0.00008 0.00114 -0.00131 -0.00021 2.21267 A57 1.92809 -0.00003 0.00057 -0.00107 -0.00050 1.92759 A58 2.10697 0.00001 -0.00015 0.00098 0.00083 2.10781 A59 2.24812 0.00001 -0.00044 0.00009 -0.00034 2.24778 A60 2.06754 0.00002 -0.00019 0.00036 0.00017 2.06770 A61 2.08464 -0.00000 -0.00013 0.00016 0.00002 2.08467 A62 2.13100 -0.00002 0.00032 -0.00052 -0.00019 2.13081 A63 2.12610 0.00003 -0.00016 0.00039 0.00023 2.12634 A64 2.08737 0.00002 -0.00019 0.00012 -0.00007 2.08729 A65 2.06971 -0.00005 0.00035 -0.00051 -0.00016 2.06955 A66 2.00035 0.00010 -0.00016 0.00037 0.00019 2.00054 A67 2.12568 -0.00003 -0.00022 0.00045 0.00025 2.12593 A68 2.15715 -0.00007 0.00038 -0.00084 -0.00045 2.15670 A69 2.11152 0.00003 -0.00019 0.00030 0.00011 2.11164 A70 2.10008 -0.00004 0.00023 -0.00049 -0.00026 2.09982 A71 2.07153 0.00001 -0.00004 0.00018 0.00014 2.07168 A72 2.10871 0.00002 -0.00016 0.00021 0.00004 2.10875 A73 2.07433 -0.00005 0.00028 -0.00054 -0.00026 2.07408 A74 2.10014 0.00002 -0.00012 0.00033 0.00021 2.10035 A75 2.09412 0.00002 -0.00015 0.00018 0.00003 2.09415 A76 2.10027 0.00000 -0.00004 0.00016 0.00012 2.10039 A77 2.08879 -0.00003 0.00018 -0.00033 -0.00015 2.08864 A78 2.09640 0.00003 -0.00017 0.00025 0.00008 2.09648 A79 2.09836 0.00000 -0.00004 0.00013 0.00009 2.09844 A80 2.08843 -0.00003 0.00022 -0.00038 -0.00017 2.08826 A81 2.08589 -0.00005 0.00032 -0.00043 -0.00010 2.08579 A82 2.09681 0.00003 -0.00016 0.00021 0.00005 2.09686 A83 2.10048 0.00003 -0.00016 0.00021 0.00005 2.10054 A84 3.14023 0.00001 0.00005 0.00015 0.00019 3.14042 A85 3.14111 0.00000 0.00001 0.00009 0.00010 3.14121 D1 0.01066 -0.00020 -0.00914 0.00477 -0.00438 0.00628 D2 -3.11545 -0.00025 0.01068 -0.02207 -0.01134 -3.12679 D3 -0.00974 0.00018 0.00594 0.00010 0.00606 -0.00369 D4 3.13068 0.00008 0.00166 0.00153 0.00319 3.13387 D5 -2.78300 -0.00014 0.01139 -0.02480 -0.01342 -2.79642 D6 -0.69941 -0.00002 0.00760 -0.01895 -0.01133 -0.71075 D7 1.42262 0.00011 0.00803 -0.02099 -0.01297 1.40965 D8 3.09211 -0.00011 0.00020 -0.01612 -0.01594 3.07617 D9 0.00228 0.00013 0.00182 0.00506 0.00689 0.00917 D10 -1.03372 0.00026 0.00697 -0.00925 -0.00229 -1.03601 D11 1.05298 0.00006 0.00779 -0.01168 -0.00391 1.04907 D12 3.11725 -0.00003 0.01336 -0.01954 -0.00617 3.11108 D13 2.04372 -0.00005 0.00500 -0.03560 -0.03060 2.01312 D14 -2.15277 -0.00025 0.00582 -0.03804 -0.03222 -2.18499 D15 -0.08850 -0.00034 0.01139 -0.04589 -0.03448 -0.12298 D16 -0.00577 -0.00017 -0.00156 -0.00712 -0.00868 -0.01445 D17 3.12613 0.00006 -0.00415 0.00350 -0.00065 3.12549 D18 -3.08868 0.00010 0.00029 0.01685 0.01712 -3.07155 D19 0.04323 0.00033 -0.00231 0.02746 0.02516 0.06838 D20 -0.00843 0.00016 0.00966 -0.00828 0.00138 -0.00704 D21 3.11679 0.00021 -0.01139 0.02012 0.00876 3.12555 D22 0.00065 -0.00002 -0.00499 0.00851 0.00352 0.00417 D23 -3.13099 -0.00003 -0.00298 0.00369 0.00072 -3.13028 D24 0.00189 -0.00006 -0.00156 -0.00154 -0.00311 -0.00122 D25 3.13915 -0.00008 0.00084 -0.00541 -0.00457 3.13458 D26 0.00644 0.00013 0.00056 0.00574 0.00630 0.01274 D27 -3.12499 -0.00012 0.00327 -0.00540 -0.00213 -3.12712 D28 -0.00524 -0.00004 0.00066 -0.00255 -0.00188 -0.00712 D29 3.14077 -0.00002 -0.00178 0.00139 -0.00039 3.14037 D30 -0.88305 -0.00024 0.00808 -0.00606 0.00201 -0.88104 D31 1.28325 -0.00013 0.00320 0.00424 0.00746 1.29070 D32 -2.95465 -0.00022 0.00391 0.00087 0.00478 -2.94987 D33 -2.95399 0.00016 0.00569 0.00067 0.00635 -2.94764 D34 -0.78769 0.00026 0.00081 0.01097 0.01179 -0.77589 D35 1.25760 0.00018 0.00152 0.00760 0.00912 1.26672 D36 1.20812 0.00007 0.01468 -0.01140 0.00327 1.21139 D37 -2.90877 0.00018 0.00980 -0.00110 0.00871 -2.90005 D38 -0.86348 0.00009 0.01051 -0.00448 0.00604 -0.85744 D39 1.21209 0.00016 0.02999 0.00823 0.03822 1.25031 D40 -0.87552 0.00020 0.02685 0.01307 0.03992 -0.83560 D41 -2.97509 0.00016 0.02336 0.01726 0.04063 -2.93445 D42 -3.01940 0.00015 0.03182 0.00415 0.03596 -2.98345 D43 1.17616 0.00019 0.02867 0.00898 0.03766 1.21382 D44 -0.92340 0.00015 0.02519 0.01317 0.03838 -0.88503 D45 -0.91047 -0.00013 0.02456 0.01414 0.03869 -0.87178 D46 -2.99808 -0.00009 0.02142 0.01898 0.04039 -2.95769 D47 1.18554 -0.00013 0.01793 0.02317 0.04110 1.22664 D48 -3.05295 -0.00010 -0.00898 -0.01926 -0.02824 -3.08120 D49 0.09137 0.00002 -0.01029 -0.01361 -0.02390 0.06747 D50 1.17375 -0.00021 -0.01457 -0.01250 -0.02708 1.14667 D51 -1.96512 -0.00008 -0.01589 -0.00686 -0.02274 -1.98786 D52 -0.94494 -0.00036 -0.00417 -0.02881 -0.03298 -0.97792 D53 2.19938 -0.00024 -0.00549 -0.02316 -0.02864 2.17074 D54 1.11706 0.00017 -0.00496 0.00690 0.00194 1.11900 D55 -0.98304 0.00010 -0.00426 0.00596 0.00170 -0.98135 D56 -3.07450 0.00014 -0.00499 0.00687 0.00187 -3.07263 D57 -1.06314 -0.00009 0.00424 -0.00760 -0.00335 -1.06649 D58 3.11994 -0.00016 0.00495 -0.00854 -0.00359 3.11635 D59 1.02848 -0.00012 0.00421 -0.00763 -0.00342 1.02506 D60 -3.12141 -0.00001 -0.00234 0.00087 -0.00146 -3.12287 D61 1.06167 -0.00007 -0.00163 -0.00007 -0.00170 1.05997 D62 -1.02978 -0.00004 -0.00237 0.00084 -0.00153 -1.03132 D63 1.87798 -0.00021 -0.00858 -0.00864 -0.01722 1.86077 D64 -1.24613 -0.00026 0.01385 -0.03891 -0.02508 -1.27121 D65 -2.23088 0.00004 -0.01435 0.00235 -0.01199 -2.24287 D66 0.92820 -0.00001 0.00808 -0.02792 -0.01986 0.90834 D67 -0.15645 -0.00001 -0.00775 -0.00617 -0.01390 -0.17035 D68 3.00263 -0.00006 0.01467 -0.03644 -0.02177 2.98086 D69 0.00432 -0.00011 -0.00308 0.00164 -0.00145 0.00288 D70 3.14043 0.00005 -0.00073 0.00152 0.00079 3.14123 D71 -3.13988 -0.00023 -0.00183 -0.00376 -0.00559 3.13771 D72 -0.00377 -0.00007 0.00053 -0.00388 -0.00335 -0.00712 D73 3.14123 -0.00003 0.00093 -0.00155 -0.00061 3.14062 D74 0.00652 -0.00004 0.00018 -0.00018 0.00001 0.00652 D75 0.00219 0.00008 -0.00027 0.00371 0.00343 0.00562 D76 -3.13253 0.00008 -0.00102 0.00508 0.00405 -3.12848 D77 3.13867 0.00017 0.00191 0.00132 0.00323 -3.14128 D78 -0.00053 0.00014 0.00156 0.00101 0.00257 0.00204 D79 0.00242 0.00001 -0.00038 0.00142 0.00105 0.00347 D80 -3.13678 -0.00002 -0.00073 0.00111 0.00038 -3.13640 D81 0.00057 -0.00004 -0.00012 -0.00118 -0.00130 -0.00072 D82 3.14130 -0.00002 -0.00020 -0.00039 -0.00059 3.14071 D83 3.13516 -0.00004 0.00064 -0.00256 -0.00192 3.13324 D84 -0.00730 -0.00002 0.00056 -0.00178 -0.00121 -0.00851 D85 0.00745 -0.00014 -0.00205 -0.00469 -0.00675 0.00070 D86 -3.13286 -0.00002 0.00268 -0.00627 -0.00359 -3.13645 D87 3.13818 -0.00012 -0.00426 0.00057 -0.00369 3.13449 D88 -0.00212 -0.00000 0.00047 -0.00101 -0.00054 -0.00266 D89 -3.01354 0.00009 -0.00285 0.01416 0.01131 -3.00223 D90 0.13128 0.00009 -0.00278 0.01451 0.01173 0.14301 D91 0.13936 0.00007 -0.00056 0.00868 0.00812 0.14748 D92 -2.99901 0.00007 -0.00049 0.00904 0.00855 -2.99046 D93 -3.14133 -0.00000 0.00004 -0.00014 -0.00011 -3.14144 D94 0.00065 0.00004 -0.00006 0.00141 0.00135 0.00200 D95 -0.00215 0.00003 0.00039 0.00018 0.00057 -0.00158 D96 3.13983 0.00007 0.00029 0.00173 0.00203 -3.14133 D97 3.13991 0.00002 0.00020 0.00005 0.00025 3.14016 D98 -0.00207 -0.00002 0.00030 -0.00152 -0.00123 -0.00330 D99 -0.00083 -0.00000 0.00028 -0.00073 -0.00045 -0.00128 D100 3.14037 -0.00004 0.00038 -0.00230 -0.00192 3.13845 D101 -3.13301 0.00001 -0.00013 0.00098 0.00085 -3.13217 D102 0.01876 0.00002 -0.00024 0.00168 0.00145 0.02021 D103 0.00539 0.00001 -0.00020 0.00063 0.00042 0.00581 D104 -3.12603 0.00002 -0.00031 0.00133 0.00102 -3.12500 D105 3.13369 -0.00001 0.00012 -0.00083 -0.00071 3.13298 D106 -0.00637 0.00000 0.00007 -0.00009 -0.00002 -0.00639 D107 -0.00478 -0.00000 0.00019 -0.00049 -0.00030 -0.00507 D108 3.13835 0.00001 0.00014 0.00025 0.00039 3.13874 D109 -0.00246 -0.00000 0.00008 -0.00032 -0.00023 -0.00270 D110 -3.13924 0.00000 -0.00001 0.00010 0.00009 -3.13915 D111 3.12911 -0.00001 0.00019 -0.00101 -0.00083 3.12829 D112 -0.00766 -0.00001 0.00010 -0.00060 -0.00051 -0.00817 D113 0.00126 -0.00000 -0.00005 0.00004 -0.00001 0.00125 D114 -3.13955 0.00000 -0.00003 0.00032 0.00028 -3.13927 D115 3.14130 -0.00001 0.00000 -0.00071 -0.00071 3.14059 D116 0.00049 -0.00001 0.00002 -0.00044 -0.00042 0.00007 D117 -0.00116 -0.00000 0.00006 -0.00015 -0.00009 -0.00124 D118 -3.14123 0.00000 -0.00006 0.00014 0.00008 -3.14115 D119 3.13565 -0.00001 0.00015 -0.00055 -0.00040 3.13524 D120 -0.00442 -0.00000 0.00002 -0.00027 -0.00024 -0.00467 D121 0.00175 0.00000 -0.00007 0.00028 0.00021 0.00196 D122 -3.14137 0.00000 0.00005 -0.00000 0.00005 -3.14132 D123 -3.14061 -0.00000 -0.00010 0.00001 -0.00009 -3.14070 D124 -0.00055 -0.00000 0.00003 -0.00028 -0.00025 -0.00079 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.334194 0.001800 NO RMS Displacement 0.046605 0.001200 NO Predicted change in Energy=-7.959861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712743 -1.650723 2.585898 2 9 0 -3.531665 -1.030406 1.766980 3 9 0 -7.035359 -1.002229 -1.352807 4 8 0 -0.843236 0.251290 -1.321466 5 7 0 -2.122138 2.023551 0.718080 6 7 0 1.562616 -1.075204 0.228942 7 7 0 -1.894246 2.762540 -0.400050 8 7 0 -3.626987 3.619934 0.766655 9 7 0 8.676324 0.916205 -1.636460 10 6 0 -1.525368 -0.218199 -0.175328 11 6 0 -0.876830 -1.591133 0.220508 12 6 0 -1.350196 0.816735 0.970648 13 6 0 -3.019421 -0.432491 -0.483333 14 6 0 -0.791574 -2.539418 -0.986049 15 6 0 0.480409 -1.413156 0.851647 16 6 0 -3.946868 -0.824424 0.480684 17 6 0 -3.518551 -0.246340 -1.775682 18 6 0 2.652973 -0.969451 1.071529 19 6 0 -5.293046 -1.022197 0.226032 20 6 0 -4.862948 -0.433203 -2.085835 21 6 0 -3.166093 2.548420 1.390603 22 6 0 2.379449 -1.245413 2.388287 23 6 0 -5.726887 -0.817105 -1.073962 24 6 0 3.955145 -0.577131 0.506565 25 6 0 -2.821726 3.706219 -0.322771 26 6 0 5.133445 -0.610075 1.269328 27 6 0 4.031686 -0.152632 -0.829437 28 6 0 6.348073 -0.226398 0.723058 29 6 0 5.243395 0.232399 -1.384671 30 6 0 6.413102 0.200036 -0.612375 31 6 0 7.664098 0.595956 -1.179288 32 1 0 -1.531941 -2.034160 0.973705 33 1 0 -0.296017 1.085592 1.036332 34 1 0 -1.675815 0.410275 1.924863 35 1 0 -0.126542 -2.122394 -1.740535 36 1 0 -1.779271 -2.687782 -1.426839 37 1 0 -0.402663 -3.509627 -0.670557 38 1 0 -0.999196 1.209142 -1.394530 39 1 0 -2.823186 0.045844 -2.550381 40 1 0 -5.972926 -1.322174 1.011483 41 1 0 -5.240565 -0.285975 -3.089130 42 1 0 -3.543902 2.121973 2.307025 43 1 0 3.047443 -1.230010 3.234501 44 1 0 -2.912055 4.477555 -1.071907 45 1 0 5.109298 -0.947499 2.298300 46 1 0 3.126575 -0.128169 -1.421932 47 1 0 7.250961 -0.258061 1.320275 48 1 0 5.291085 0.560331 -2.415829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.366968 0.000000 3 F 8.715907 4.691454 0.000000 4 O 4.615866 4.290559 6.317807 0.000000 5 N 5.002558 3.523295 6.130551 2.989356 0.000000 6 N 2.570749 5.321585 8.742565 3.154596 4.839314 7 N 5.932046 4.665147 6.443003 2.874023 1.359505 8 N 7.065601 4.757667 6.121561 4.843272 2.194394 9 N 9.372089 12.822156 15.830914 9.547950 11.107514 10 C 3.832184 2.908173 5.688688 1.413986 2.485912 11 C 2.850502 3.123162 6.383542 2.402777 3.855426 12 C 3.599042 2.967302 6.405322 2.414648 1.454678 13 C 4.983304 2.384074 4.148295 2.430186 2.877612 14 C 3.976375 4.167060 6.440677 2.811267 5.049272 15 C 1.765799 4.132925 7.843166 3.040532 4.313009 16 C 5.179446 1.367252 3.596121 3.746657 3.390716 17 C 6.236948 3.628414 3.621897 2.758850 3.649825 18 C 2.553809 6.223914 9.987105 4.409094 5.646652 19 C 6.483326 2.340311 2.351337 4.880300 4.424177 20 C 7.375349 4.119849 2.362307 4.148599 4.627052 21 C 5.840111 3.617084 5.924916 4.245914 1.348190 22 C 1.726625 5.947563 10.133782 5.136933 5.808615 23 C 7.453746 3.596589 1.350602 5.005275 4.926962 24 C 3.998675 7.605683 11.154782 5.201196 6.613748 25 C 7.046251 5.225580 6.401966 4.104675 2.098611 26 C 4.728522 8.689561 12.454284 6.570760 7.738433 27 C 4.992412 8.044634 11.111940 4.916310 6.708214 28 C 6.103755 9.967217 13.565669 7.491541 8.763947 29 C 6.311765 9.408999 12.340711 6.086989 7.866440 30 C 6.793259 10.299209 13.522382 7.291082 8.828684 31 C 8.218609 11.690622 14.787101 8.515500 10.070176 32 H 2.790125 2.373963 6.063427 3.311405 4.108369 33 H 3.302449 3.934553 7.448874 2.560219 2.077443 34 H 3.223334 2.354712 6.439178 3.355163 2.063539 35 H 4.432257 5.008988 7.009769 2.514685 5.216901 36 H 4.836081 4.002282 5.520239 3.086326 5.187957 37 H 3.912052 4.677475 7.123564 3.842171 5.958268 38 H 5.191664 4.628620 6.428621 0.973213 2.527328 39 H 6.462391 4.505537 4.502782 2.339368 3.884022 40 H 6.876401 2.572092 2.611704 5.850825 5.109650 41 H 8.337287 5.201570 2.597908 4.769674 5.436298 42 H 5.694737 3.198326 5.945190 4.894793 2.134442 43 H 2.459372 6.743746 11.079629 6.171586 6.606255 44 H 8.004654 6.227426 6.863569 4.712071 3.138496 45 H 4.461719 8.657679 12.681730 7.069120 7.976084 46 H 4.920108 7.437429 10.199689 3.989170 6.062882 47 H 6.803647 10.819476 14.553284 8.529610 9.665577 48 H 7.132128 9.892788 12.470479 6.238833 8.180360 6 7 8 9 10 6 N 0.000000 7 N 5.203250 0.000000 8 N 7.018934 2.258034 0.000000 9 N 7.619073 10.801602 12.824062 0.000000 10 C 3.230099 3.011873 4.476092 10.368042 0.000000 11 C 2.493422 4.513834 5.917504 10.049767 1.569151 12 C 3.551625 2.441507 3.617086 10.360406 1.554039 13 C 4.681397 3.388388 4.284128 11.829587 1.540448 14 C 3.026935 5.447021 7.003510 10.099775 2.565887 15 C 1.293501 4.964088 6.496916 8.876352 2.550635 16 C 5.520931 4.225549 4.465022 12.917316 2.580992 17 C 5.524834 3.685660 4.628532 12.250953 2.556306 18 C 1.382032 6.063868 7.784170 6.868017 4.424654 19 C 6.855868 5.125237 4.961593 14.225666 3.873357 20 C 6.859900 4.676306 5.108054 13.613769 3.851714 21 C 6.069662 2.206781 1.322828 12.331670 3.577471 22 C 2.314942 6.488680 7.898010 7.779577 4.782769 23 C 7.409523 5.287453 5.242592 14.518032 4.338087 24 C 2.459541 6.796376 8.670163 5.395567 5.534422 25 C 6.510673 1.325415 1.357475 11.904416 4.135619 26 C 3.748275 7.971812 9.741192 4.829609 6.824983 27 C 2.840354 6.618101 8.685334 4.833877 5.595802 28 C 4.885204 8.839170 10.691024 3.506226 7.924534 29 C 4.226311 7.636558 9.735876 3.509414 6.890697 30 C 5.085398 8.696179 10.695832 2.585308 7.961485 31 C 6.481047 9.831746 11.849883 1.155927 9.279928 32 H 3.324237 5.002679 6.033312 10.941951 2.148961 33 H 2.962337 2.725744 4.194159 9.363515 2.163168 34 H 3.945913 3.314527 3.930703 10.959278 2.197366 35 H 2.797982 5.365096 7.177287 9.313129 2.834174 36 H 4.063278 5.547389 6.929124 11.061289 2.780213 37 H 3.255432 6.452756 7.955657 10.146377 3.512721 38 H 3.796944 2.050158 4.169883 9.682976 1.949516 39 H 5.311935 3.587100 4.941957 11.568557 2.719361 40 H 7.580090 5.942470 5.476111 15.053985 4.733714 41 H 7.610240 5.265211 5.720737 14.044047 4.722025 42 H 6.373139 3.234184 2.150239 12.897243 3.963958 43 H 3.355899 7.319201 8.611633 7.747051 5.793211 44 H 7.249002 2.104425 2.151035 12.136411 4.977636 45 H 4.108223 8.372282 9.976475 5.628446 7.118252 46 H 2.463377 5.882948 8.028000 5.651235 4.816918 47 H 5.849443 9.783575 11.561794 3.486093 8.902941 48 H 4.855025 7.780878 9.950949 3.491977 7.217339 11 12 13 14 15 11 C 0.000000 12 C 2.566051 0.000000 13 C 2.535456 2.541837 0.000000 14 C 1.536975 3.924855 3.107276 0.000000 15 C 1.507352 2.887507 3.872039 2.502705 0.000000 16 C 3.175006 3.110654 1.393951 3.879225 4.481629 17 C 3.573784 3.657078 1.397837 3.649401 4.925038 18 C 3.683780 4.384747 5.906096 4.308518 2.228285 19 C 4.452716 4.413863 2.453635 4.902484 5.820397 20 C 4.748595 4.821188 2.442664 4.713996 6.175805 21 C 4.872961 2.544125 3.524057 6.096959 5.411242 22 C 3.927103 4.491371 6.168860 4.807908 2.448622 23 C 5.079156 5.099538 2.797704 5.227945 6.526391 24 C 4.945504 5.504987 7.045948 5.348814 3.590516 25 C 5.669190 3.491053 4.146539 6.600715 6.204141 26 C 6.179475 6.645495 8.341018 6.626835 4.740268 27 C 5.221609 5.757137 7.065140 5.383782 4.126321 28 C 7.369822 7.772566 9.447105 7.697121 5.987855 29 C 6.584757 7.025983 8.338382 6.653024 5.513166 30 C 7.552820 7.947018 9.454588 7.716968 6.320016 31 C 8.926939 9.269761 10.755446 9.020327 7.730887 32 H 1.092130 2.856684 2.626956 2.155009 2.109526 33 H 2.857931 1.089905 3.468556 4.180466 2.623107 34 H 2.747515 1.087090 2.883564 4.237450 3.020926 35 H 2.165839 4.181665 3.578418 1.088773 2.755143 36 H 2.175038 4.267750 2.741262 1.091720 3.452872 37 H 2.167821 4.723217 4.043666 1.091830 2.737172 38 H 3.234944 2.423067 2.757997 3.776462 3.756460 39 H 3.761093 3.893792 2.130727 3.641176 4.961473 40 H 5.164123 5.093744 3.427711 5.684912 6.455955 41 H 5.630215 5.729985 3.427116 5.412437 7.037741 42 H 5.025334 2.881300 3.819223 6.336261 5.550706 43 H 4.961298 5.352890 7.159969 5.853686 3.507307 44 H 6.530042 4.473593 4.946362 7.330875 7.064655 45 H 6.369082 6.826438 8.606903 6.938403 4.871987 46 H 4.567836 5.163213 6.224696 4.621255 3.717868 47 H 8.309485 8.675098 10.429005 8.672144 6.884346 48 H 7.044306 7.459262 8.589804 6.975060 6.141144 16 17 18 19 20 16 C 0.000000 17 C 2.368296 0.000000 18 C 6.627822 6.834998 0.000000 19 C 1.384253 2.785255 7.991049 0.000000 20 C 2.753049 1.392306 8.169796 2.424175 0.000000 21 C 3.579615 4.237956 6.807257 4.316186 4.884159 22 C 6.621061 7.288565 1.372888 7.974481 8.551594 23 C 2.363356 2.386406 8.651497 1.385736 1.384796 24 C 7.905923 7.821394 1.472668 9.263143 9.192389 25 C 4.736899 4.268400 7.333369 5.363443 4.940627 26 C 9.117016 9.179402 2.514164 10.486659 10.545913 27 C 8.113263 7.609877 2.486305 9.424477 8.987311 28 C 10.315143 10.178131 3.785145 11.678869 11.559396 29 C 9.437021 8.783722 3.766650 10.732426 10.152479 30 C 10.467725 10.009509 4.282734 11.799605 11.389529 31 C 11.814716 11.230172 5.712097 13.133199 12.601899 32 H 2.745614 3.834325 4.319338 3.965979 4.797859 33 H 4.157597 4.479530 3.594577 5.483581 5.736856 34 H 2.961050 4.185792 4.622794 4.245276 5.191818 35 H 4.605804 3.876408 4.118578 5.636539 5.040450 36 H 3.436455 3.017851 5.370223 4.225254 3.876399 37 H 4.593153 4.645331 4.338694 5.559408 5.600137 38 H 4.042350 2.934425 4.915898 5.103160 4.254853 39 H 3.347743 1.081232 6.643596 3.866443 2.146140 40 H 2.152769 3.866480 8.633316 1.081276 3.408182 41 H 3.834991 2.166114 8.949087 3.396332 1.082068 42 H 3.489865 4.719962 7.034530 4.156422 5.250335 43 H 7.527841 8.317560 2.214034 8.868925 9.566355 44 H 5.620708 4.814387 8.076740 6.131968 5.380481 45 H 9.237587 9.567065 2.745721 10.607009 10.905541 46 H 7.357874 6.655584 2.673837 8.625838 8.022860 47 H 11.243533 11.205689 4.659339 12.614807 12.584873 48 H 9.779934 8.869622 4.632659 11.023051 10.207859 21 22 23 24 25 21 C 0.000000 22 C 6.792759 0.000000 23 C 4.894743 8.825151 0.000000 24 C 7.827044 2.543678 9.813124 0.000000 25 C 2.096363 7.675983 5.428141 8.059831 0.000000 26 C 8.881054 3.039773 11.112187 1.404024 9.189664 27 C 8.002017 3.778598 9.784225 1.403909 7.881415 28 C 9.933004 4.422822 12.222229 2.428165 10.032171 29 C 9.153447 4.961989 11.024749 2.427283 8.845409 30 C 10.064185 5.231029 12.191267 2.810262 9.882270 31 C 11.300862 6.636697 13.465746 4.239642 10.970864 32 H 4.883062 4.233454 4.824079 5.696426 6.024645 33 H 3.240788 3.797299 6.129270 4.595398 3.885107 34 H 2.660456 4.404682 5.187543 5.890182 4.150690 35 H 6.392135 4.908794 5.788952 4.908917 6.576230 36 H 6.105659 5.824995 4.382651 6.409089 6.571829 37 H 6.970284 4.714163 5.979947 5.382902 7.618481 38 H 3.774397 5.634695 5.153591 5.599146 3.271954 39 H 4.681006 7.288703 3.369862 7.461822 4.284926 40 H 4.796201 8.465438 2.159795 9.968782 6.082354 41 H 5.692559 9.433304 2.139979 9.877999 5.425969 42 H 1.079086 6.814101 4.983440 8.170833 3.153918 43 H 7.502301 1.078208 9.783773 2.948187 8.453856 44 H 3.138479 8.527914 5.996391 8.671785 1.079038 45 H 9.029256 2.747531 11.349540 2.163228 9.561812 46 H 7.394062 4.040322 8.887041 2.146439 7.161912 47 H 10.788711 5.084009 13.208688 3.409740 10.948705 48 H 9.485003 5.900667 11.184527 3.408657 8.949593 26 27 28 29 30 26 C 0.000000 27 C 2.414113 0.000000 28 C 1.385979 2.789504 0.000000 29 C 2.786676 1.387362 2.423495 0.000000 30 C 2.415494 2.417154 1.403374 1.402035 0.000000 31 C 3.722155 3.725211 2.455017 2.456452 1.429382 32 H 6.822227 6.143729 8.088600 7.523590 8.404225 33 H 5.692858 4.872710 6.779630 6.105267 6.965252 34 H 6.916420 6.362279 8.138333 7.672035 8.480116 35 H 6.246107 4.690514 7.182251 5.874344 7.030887 36 H 7.705312 6.367974 8.759805 7.605726 8.724553 37 H 6.543627 5.564001 7.635063 6.811071 7.760132 38 H 6.929284 5.242474 7.779930 6.318550 7.521451 39 H 8.850333 7.070383 9.741741 8.152510 9.438679 40 H 11.132162 10.239583 12.372991 11.574287 12.584424 41 H 11.257055 9.544560 12.199707 10.634252 11.923861 42 H 9.156268 8.508863 10.289556 9.716774 10.552662 43 H 2.932172 4.317994 4.267170 5.319549 5.307651 44 H 9.802828 8.349429 10.540353 9.199486 10.269708 45 H 1.083154 3.402323 2.129774 3.869679 3.389510 46 H 3.391555 1.082070 3.871522 2.147633 3.400642 47 H 2.147180 3.872480 1.082994 3.404056 2.155689 48 H 3.869765 2.147334 3.404229 1.083098 2.154340 31 32 33 34 35 31 C 0.000000 32 H 9.804082 0.000000 33 H 8.277206 3.356230 0.000000 34 H 9.843993 2.626911 1.774650 0.000000 35 H 8.270338 3.057782 4.246279 4.716970 0.000000 36 H 10.001071 2.500201 4.744008 4.565367 1.774706 37 H 9.065718 2.481102 4.903150 4.870600 1.773559 38 H 8.687634 4.051094 2.533539 3.480571 3.461268 39 H 10.590828 4.291027 4.509120 4.634337 3.553730 40 H 13.944429 4.497854 6.166461 4.722373 6.511080 41 H 13.074999 5.772059 6.584010 6.191311 5.598604 42 H 11.836484 4.806159 3.638337 2.562364 6.787911 43 H 6.642981 5.169972 4.623060 5.168641 5.968376 44 H 11.266470 6.963596 4.774279 5.201124 7.194823 45 H 4.582890 6.858676 5.911299 6.929701 6.716144 46 H 4.601342 5.574374 4.385250 5.878257 3.828996 47 H 2.673545 8.967385 7.670913 8.972152 8.201941 48 H 2.676096 8.048230 6.588553 8.209861 6.083068 36 37 38 39 40 36 H 0.000000 37 H 1.772693 0.000000 38 H 3.974365 4.811109 0.000000 39 H 3.134457 4.694043 2.452792 0.000000 40 H 5.039548 6.216271 6.077372 4.947647 0.000000 41 H 4.529067 6.296564 4.805856 2.498814 4.292446 42 H 6.339512 7.102696 4.583699 5.331428 4.409164 43 H 6.866612 5.687650 6.614581 8.340081 9.290713 44 H 7.263005 8.381718 3.800742 4.672670 6.880865 45 H 8.022320 6.764638 7.456661 9.349906 11.162973 46 H 5.533440 4.945133 4.337181 6.058327 9.494633 47 H 9.746551 8.550675 8.808401 10.796424 13.270224 48 H 7.843358 7.213134 6.405595 8.131679 11.923432 41 42 43 44 45 41 H 0.000000 42 H 6.147793 0.000000 43 H 10.467597 7.452639 0.000000 44 H 5.672950 4.167154 9.307903 0.000000 45 H 11.686816 9.181482 2.282002 10.253371 0.000000 46 H 8.533081 7.966399 4.785675 7.602649 4.294488 47 H 13.246955 11.098076 4.720012 11.464531 2.453279 48 H 10.587030 10.139086 6.337624 9.189248 4.952738 46 47 48 46 H 0.000000 47 H 4.954506 0.000000 48 H 2.479308 4.297598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2815880 0.0620687 0.0594935 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.3064322314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3092.2481640271 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.15D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.001532 -0.002001 0.001225 Rot= 0.999999 0.001238 0.000105 0.000114 Ang= 0.14 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86143439 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082447 -0.000128613 0.000094510 2 9 0.000589662 0.000678411 -0.000063738 3 9 0.000037352 0.000026605 0.000006964 4 8 0.000164303 0.001330002 -0.000149735 5 7 0.000162308 0.000437368 -0.000238987 6 7 0.000167211 0.000332167 -0.000059255 7 7 0.000822672 -0.000263344 -0.000593114 8 7 -0.000021031 -0.000651660 0.000094671 9 7 0.000012516 0.000004396 0.000002523 10 6 -0.000453670 -0.000387704 0.000174704 11 6 -0.000344754 0.000403435 0.000239858 12 6 -0.000970439 -0.000651267 -0.000169015 13 6 0.000131207 -0.000381640 0.000131172 14 6 0.000092534 0.000560188 -0.000038149 15 6 0.000091330 0.000024630 -0.000088677 16 6 0.000111428 0.000029520 0.000146731 17 6 0.000004962 0.000078852 0.000138800 18 6 -0.000137224 -0.000490298 -0.000105310 19 6 0.000037236 0.000009788 -0.000073005 20 6 0.000023101 0.000038771 -0.000048577 21 6 -0.000544711 -0.000105239 0.000408649 22 6 -0.000234686 0.000277225 -0.000141609 23 6 -0.000053719 -0.000057320 0.000010099 24 6 0.000058024 0.000039825 -0.000055966 25 6 0.000409540 -0.000297740 0.000027799 26 6 -0.000001231 -0.000037044 -0.000031513 27 6 0.000039263 0.000084923 0.000050785 28 6 -0.000035864 0.000007332 -0.000008398 29 6 -0.000048489 -0.000002393 0.000013405 30 6 0.000009491 -0.000016168 0.000015408 31 6 0.000002360 0.000002498 -0.000019009 32 1 0.000065126 0.000004390 0.000037449 33 1 0.000292236 -0.000409939 -0.000044285 34 1 -0.000444849 -0.000156134 0.000408889 35 1 0.000025431 -0.000096801 -0.000074116 36 1 -0.000016412 0.000022249 0.000032644 37 1 0.000034264 0.000023772 0.000084527 38 1 -0.000170788 -0.000402744 -0.000170020 39 1 -0.000050907 -0.000048796 -0.000131130 40 1 0.000023058 -0.000010186 0.000035721 41 1 0.000065211 0.000016854 -0.000030486 42 1 0.000025798 0.000153812 0.000168824 43 1 -0.000086277 0.000092747 0.000052481 44 1 0.000032259 -0.000017346 -0.000041556 45 1 -0.000008363 -0.000026012 0.000015762 46 1 0.000013538 -0.000035043 -0.000019013 47 1 -0.000002695 -0.000004977 0.000007171 48 1 0.000000243 -0.000001352 -0.000004885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001330002 RMS 0.000257085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791105 RMS 0.000326968 Search for a local minimum. Step number 5 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.06D-06 DEPred=-7.96D-05 R= 7.61D-02 Trust test= 7.61D-02 RLast= 1.64D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 0 Eigenvalues --- 0.00202 0.00241 0.00252 0.00669 0.00781 Eigenvalues --- 0.00868 0.01080 0.01221 0.01235 0.01452 Eigenvalues --- 0.01619 0.01695 0.01695 0.01753 0.01793 Eigenvalues --- 0.02020 0.02043 0.02053 0.02113 0.02119 Eigenvalues --- 0.02133 0.02141 0.02155 0.02156 0.02164 Eigenvalues --- 0.02187 0.02195 0.02225 0.02227 0.02240 Eigenvalues --- 0.02279 0.02284 0.02287 0.02364 0.02458 Eigenvalues --- 0.02520 0.02528 0.02930 0.03882 0.04755 Eigenvalues --- 0.04776 0.05344 0.05514 0.05582 0.05636 Eigenvalues --- 0.05858 0.06543 0.07329 0.09362 0.12926 Eigenvalues --- 0.15555 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16040 0.16079 0.16549 Eigenvalues --- 0.17235 0.18166 0.19937 0.22000 0.22405 Eigenvalues --- 0.22784 0.22964 0.23196 0.23509 0.23682 Eigenvalues --- 0.24000 0.24332 0.24587 0.24675 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25001 0.25025 Eigenvalues --- 0.25691 0.26578 0.27788 0.28394 0.28561 Eigenvalues --- 0.28623 0.31292 0.32361 0.33854 0.34563 Eigenvalues --- 0.34630 0.34736 0.34940 0.34990 0.35261 Eigenvalues --- 0.35600 0.35623 0.35638 0.35719 0.35758 Eigenvalues --- 0.35782 0.35806 0.35839 0.36103 0.36118 Eigenvalues --- 0.36232 0.39430 0.41025 0.41411 0.42114 Eigenvalues --- 0.42726 0.43305 0.44696 0.45050 0.45129 Eigenvalues --- 0.46411 0.46751 0.47004 0.47208 0.47546 Eigenvalues --- 0.47790 0.47932 0.48197 0.48645 0.50628 Eigenvalues --- 0.51526 0.53061 0.54159 0.54886 0.57620 Eigenvalues --- 0.61073 0.65872 1.30418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.72266290D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67436 1.08658 -0.26515 -0.44767 -0.04812 Iteration 1 RMS(Cart)= 0.02449274 RMS(Int)= 0.00015238 Iteration 2 RMS(Cart)= 0.00032574 RMS(Int)= 0.00001606 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33688 -0.00003 -0.00010 -0.00005 -0.00014 3.33673 R2 3.26285 -0.00019 0.00047 -0.00034 0.00013 3.26298 R3 2.58373 0.00002 0.00008 -0.00009 -0.00001 2.58373 R4 2.55227 -0.00004 0.00001 -0.00006 -0.00005 2.55222 R5 2.67205 0.00056 -0.00058 0.00124 0.00066 2.67271 R6 1.83911 -0.00036 -0.00076 0.00067 -0.00009 1.83901 R7 2.56909 0.00000 -0.00030 0.00033 0.00004 2.56914 R8 2.74894 -0.00106 0.00001 -0.00131 -0.00130 2.74765 R9 2.54771 0.00010 -0.00021 0.00021 0.00002 2.54773 R10 2.44436 0.00010 -0.00008 0.00004 -0.00004 2.44432 R11 2.61166 -0.00024 0.00032 -0.00037 -0.00005 2.61161 R12 2.50467 -0.00032 0.00018 -0.00022 -0.00005 2.50462 R13 2.49978 -0.00045 0.00027 -0.00038 -0.00011 2.49967 R14 2.56526 0.00050 0.00013 0.00023 0.00033 2.56559 R15 2.18439 0.00001 -0.00002 0.00002 -0.00001 2.18438 R16 2.96527 -0.00100 0.00148 -0.00333 -0.00185 2.96342 R17 2.93671 -0.00132 0.00233 -0.00349 -0.00117 2.93554 R18 2.91103 -0.00097 0.00018 -0.00128 -0.00110 2.90993 R19 2.90446 -0.00031 -0.00011 -0.00042 -0.00053 2.90394 R20 2.84848 -0.00017 -0.00026 -0.00023 -0.00049 2.84799 R21 2.06383 -0.00001 -0.00070 0.00097 0.00028 2.06410 R22 2.05962 0.00018 -0.00023 0.00023 0.00001 2.05963 R23 2.05430 0.00055 -0.00044 0.00072 0.00028 2.05458 R24 2.63419 -0.00087 0.00060 -0.00137 -0.00077 2.63342 R25 2.64153 -0.00011 -0.00036 0.00023 -0.00013 2.64140 R26 2.05748 0.00003 -0.00006 0.00009 0.00003 2.05751 R27 2.06305 -0.00000 0.00009 -0.00014 -0.00005 2.06300 R28 2.06326 0.00002 -0.00003 -0.00005 -0.00008 2.06318 R29 2.61586 -0.00009 -0.00009 -0.00004 -0.00013 2.61573 R30 2.63108 -0.00003 -0.00007 0.00010 0.00004 2.63111 R31 2.04323 0.00005 -0.00006 0.00003 -0.00003 2.04320 R32 2.59438 -0.00002 0.00003 -0.00004 -0.00002 2.59436 R33 2.78294 0.00005 -0.00026 0.00016 -0.00010 2.78283 R34 2.61866 0.00017 -0.00010 0.00025 0.00015 2.61881 R35 2.04332 0.00001 -0.00008 0.00005 -0.00002 2.04329 R36 2.61688 0.00023 -0.00016 0.00032 0.00016 2.61705 R37 2.04481 0.00001 -0.00005 0.00004 -0.00001 2.04481 R38 2.03918 0.00007 -0.00011 0.00016 0.00005 2.03922 R39 2.03752 -0.00001 0.00004 -0.00004 -0.00000 2.03752 R40 2.65322 -0.00004 0.00002 -0.00006 -0.00004 2.65318 R41 2.65300 -0.00002 0.00007 -0.00004 0.00003 2.65304 R42 2.03909 0.00001 -0.00002 0.00002 -0.00000 2.03909 R43 2.61912 -0.00002 0.00003 -0.00001 0.00002 2.61914 R44 2.04686 0.00002 -0.00003 0.00005 0.00001 2.04688 R45 2.62173 -0.00004 0.00002 -0.00004 -0.00002 2.62171 R46 2.04482 -0.00000 0.00002 -0.00001 0.00000 2.04482 R47 2.65199 -0.00000 -0.00001 -0.00001 -0.00002 2.65198 R48 2.04656 0.00000 0.00000 -0.00000 -0.00000 2.04656 R49 2.64946 0.00001 -0.00000 0.00002 0.00001 2.64948 R50 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R51 2.70114 0.00002 -0.00008 0.00008 -0.00000 2.70114 A1 1.55382 -0.00018 0.00021 -0.00050 -0.00028 1.55353 A2 1.88634 0.00006 -0.00279 0.00278 -0.00001 1.88633 A3 2.09994 -0.00140 -0.00032 -0.00163 -0.00209 2.09785 A4 1.90546 0.00089 -0.00016 0.00127 0.00106 1.90651 A5 2.27481 0.00050 0.00057 -0.00046 -0.00003 2.27478 A6 1.96770 -0.00018 0.00021 -0.00049 -0.00028 1.96743 A7 1.79442 -0.00067 0.00022 -0.00111 -0.00084 1.79357 A8 1.79604 0.00027 -0.00033 0.00058 0.00025 1.79629 A9 1.87088 0.00009 -0.00119 0.00259 0.00141 1.87229 A10 1.89888 0.00019 -0.00125 0.00036 -0.00087 1.89801 A11 1.93051 0.00017 -0.00429 0.00742 0.00312 1.93364 A12 1.92845 -0.00039 0.00384 -0.00512 -0.00129 1.92716 A13 1.90666 0.00036 0.00153 -0.00164 -0.00016 1.90649 A14 1.92774 -0.00041 0.00135 -0.00340 -0.00209 1.92564 A15 1.94413 -0.00012 -0.00028 0.00027 -0.00001 1.94413 A16 1.95461 -0.00019 -0.00092 -0.00176 -0.00268 1.95193 A17 1.85561 0.00013 0.00091 -0.00132 -0.00041 1.85520 A18 1.93007 0.00009 0.00070 0.00040 0.00108 1.93115 A19 1.90116 0.00007 -0.00068 0.00186 0.00117 1.90234 A20 1.87469 0.00003 0.00032 0.00061 0.00093 1.87562 A21 1.94404 -0.00146 0.00176 -0.00594 -0.00418 1.93986 A22 1.89556 0.00035 -0.00250 0.00289 0.00038 1.89594 A23 1.87931 0.00076 0.00200 0.00020 0.00218 1.88149 A24 1.89415 0.00011 0.00016 -0.00128 -0.00112 1.89303 A25 1.94391 0.00037 -0.00053 0.00244 0.00190 1.94581 A26 1.90609 -0.00011 -0.00097 0.00187 0.00089 1.90698 A27 2.14854 -0.00179 0.00198 -0.00510 -0.00312 2.14541 A28 2.10906 0.00131 -0.00187 0.00435 0.00249 2.11155 A29 2.02556 0.00049 -0.00010 0.00074 0.00064 2.02621 A30 1.91937 0.00021 -0.00068 0.00088 0.00020 1.91957 A31 1.92903 -0.00006 -0.00071 0.00046 -0.00026 1.92877 A32 1.91896 -0.00016 0.00078 -0.00113 -0.00035 1.91861 A33 1.90167 -0.00003 -0.00014 0.00024 0.00010 1.90177 A34 1.89972 -0.00003 0.00032 -0.00031 0.00001 1.89973 A35 1.89459 0.00008 0.00046 -0.00015 0.00031 1.89490 A36 1.98000 0.00018 -0.00018 0.00064 0.00042 1.98042 A37 2.11042 -0.00013 0.00106 -0.00055 0.00046 2.11088 A38 2.19273 -0.00005 -0.00071 -0.00016 -0.00093 2.19180 A39 2.08396 -0.00096 0.00133 -0.00281 -0.00148 2.08248 A40 2.03406 0.00092 -0.00115 0.00257 0.00142 2.03548 A41 2.16516 0.00004 -0.00018 0.00024 0.00006 2.16522 A42 2.13278 -0.00032 0.00017 -0.00075 -0.00058 2.13220 A43 2.05870 0.00029 -0.00022 0.00091 0.00068 2.05938 A44 2.09169 0.00003 0.00005 -0.00016 -0.00011 2.09158 A45 1.99564 0.00002 -0.00000 0.00002 0.00002 1.99566 A46 2.07614 0.00004 -0.00001 0.00000 -0.00001 2.07613 A47 2.21138 -0.00006 0.00001 -0.00003 -0.00002 2.21136 A48 2.04418 -0.00018 0.00011 -0.00045 -0.00033 2.04385 A49 2.11470 0.00005 0.00006 0.00009 0.00016 2.11486 A50 2.12430 0.00013 -0.00018 0.00035 0.00018 2.12448 A51 2.06785 -0.00005 -0.00001 0.00008 0.00007 2.06792 A52 2.12381 -0.00005 0.00039 -0.00029 0.00009 2.12390 A53 2.09152 0.00010 -0.00038 0.00022 -0.00016 2.09136 A54 1.92821 -0.00070 0.00035 -0.00121 -0.00082 1.92739 A55 2.14230 0.00045 -0.00073 0.00096 0.00021 2.14250 A56 2.21267 0.00025 0.00036 0.00026 0.00061 2.21329 A57 1.92759 0.00016 -0.00028 0.00043 0.00015 1.92774 A58 2.10781 -0.00015 0.00066 -0.00053 0.00013 2.10794 A59 2.24778 -0.00001 -0.00035 0.00007 -0.00028 2.24749 A60 2.06770 -0.00000 0.00002 -0.00006 -0.00004 2.06766 A61 2.08467 -0.00002 -0.00002 -0.00008 -0.00010 2.08457 A62 2.13081 0.00002 0.00000 0.00014 0.00014 2.13095 A63 2.12634 -0.00007 0.00006 -0.00010 -0.00004 2.12630 A64 2.08729 0.00007 -0.00015 0.00012 -0.00003 2.08726 A65 2.06955 0.00000 0.00009 -0.00002 0.00007 2.06962 A66 2.00054 0.00022 -0.00006 0.00038 0.00032 2.00086 A67 2.12593 -0.00016 0.00017 -0.00038 -0.00021 2.12572 A68 2.15670 -0.00005 -0.00012 0.00001 -0.00010 2.15659 A69 2.11164 -0.00000 -0.00004 0.00001 -0.00003 2.11161 A70 2.09982 -0.00001 0.00002 -0.00006 -0.00004 2.09978 A71 2.07168 0.00001 0.00002 0.00005 0.00007 2.07175 A72 2.10875 0.00001 -0.00006 0.00002 -0.00004 2.10872 A73 2.07408 0.00001 0.00007 -0.00006 0.00001 2.07409 A74 2.10035 -0.00001 -0.00001 0.00003 0.00002 2.10037 A75 2.09415 0.00001 -0.00007 0.00004 -0.00003 2.09411 A76 2.10039 -0.00001 0.00005 -0.00003 0.00002 2.10041 A77 2.08864 0.00001 0.00002 -0.00001 0.00001 2.08865 A78 2.09648 -0.00000 -0.00006 0.00003 -0.00003 2.09645 A79 2.09844 0.00000 0.00002 -0.00000 0.00002 2.09846 A80 2.08826 0.00000 0.00004 -0.00003 0.00001 2.08827 A81 2.08579 -0.00002 0.00014 -0.00008 0.00007 2.08585 A82 2.09686 0.00001 -0.00007 0.00004 -0.00003 2.09683 A83 2.10054 0.00000 -0.00007 0.00003 -0.00004 2.10050 A84 3.14042 -0.00001 -0.00009 -0.00002 -0.00011 3.14031 A85 3.14121 -0.00000 -0.00006 0.00002 -0.00004 3.14117 D1 0.00628 0.00006 0.00980 -0.01294 -0.00315 0.00314 D2 -3.12679 0.00012 0.00595 -0.00408 0.00187 -3.12492 D3 -0.00369 -0.00014 -0.00786 0.00956 0.00170 -0.00199 D4 3.13387 -0.00007 -0.00271 0.00326 0.00055 3.13443 D5 -2.79642 0.00012 -0.01654 0.00990 -0.00664 -2.80306 D6 -0.71075 -0.00019 -0.01332 0.00546 -0.00787 -0.71861 D7 1.40965 -0.00047 -0.01523 0.00615 -0.00907 1.40058 D8 3.07617 -0.00012 -0.00527 -0.00423 -0.00948 3.06670 D9 0.00917 -0.00005 -0.00315 0.00594 0.00279 0.01196 D10 -1.03601 0.00018 -0.00780 0.00959 0.00179 -1.03421 D11 1.04907 -0.00034 -0.00812 0.00625 -0.00188 1.04719 D12 3.11108 0.00013 -0.00954 0.01014 0.00060 3.11168 D13 2.01312 0.00009 -0.01046 -0.00294 -0.01339 1.99973 D14 -2.18499 -0.00044 -0.01078 -0.00629 -0.01706 -2.20205 D15 -0.12298 0.00003 -0.01219 -0.00240 -0.01458 -0.13756 D16 -0.01445 0.00011 0.00361 -0.00623 -0.00262 -0.01707 D17 3.12549 0.00004 -0.00037 -0.00093 -0.00130 3.12419 D18 -3.07155 0.00030 0.00604 0.00534 0.01140 -3.06015 D19 0.06838 0.00023 0.00207 0.01064 0.01273 0.08111 D20 -0.00704 0.00004 -0.00885 0.01252 0.00368 -0.00337 D21 3.12555 -0.00002 -0.00477 0.00318 -0.00161 3.12395 D22 0.00417 -0.00015 0.00261 -0.00497 -0.00236 0.00181 D23 -3.13028 -0.00005 0.00311 -0.00402 -0.00091 -3.13119 D24 -0.00122 -0.00003 0.00177 -0.00392 -0.00214 -0.00337 D25 3.13458 0.00004 0.00033 -0.00149 -0.00116 3.13342 D26 0.01274 -0.00013 -0.00235 0.00355 0.00121 0.01394 D27 -3.12712 -0.00005 0.00182 -0.00202 -0.00019 -3.12730 D28 -0.00712 0.00009 0.00030 0.00034 0.00064 -0.00648 D29 3.14037 0.00002 0.00177 -0.00213 -0.00036 3.14001 D30 -0.88104 -0.00006 -0.00906 0.01194 0.00287 -0.87818 D31 1.29070 -0.00017 -0.00908 0.01134 0.00227 1.29297 D32 -2.94987 -0.00016 -0.00864 0.01035 0.00171 -2.94817 D33 -2.94764 -0.00013 -0.00901 0.01281 0.00380 -2.94384 D34 -0.77589 -0.00024 -0.00902 0.01221 0.00320 -0.77269 D35 1.26672 -0.00023 -0.00859 0.01122 0.00264 1.26936 D36 1.21139 0.00039 -0.01405 0.02140 0.00734 1.21873 D37 -2.90005 0.00028 -0.01406 0.02081 0.00674 -2.89331 D38 -0.85744 0.00029 -0.01363 0.01981 0.00618 -0.85126 D39 1.25031 -0.00058 -0.02715 -0.00217 -0.02931 1.22100 D40 -0.83560 -0.00020 -0.02524 -0.00131 -0.02654 -0.86215 D41 -2.93445 -0.00036 -0.02381 -0.00429 -0.02809 -2.96255 D42 -2.98345 -0.00058 -0.02708 -0.00177 -0.02887 -3.01231 D43 1.21382 -0.00020 -0.02517 -0.00091 -0.02610 1.18772 D44 -0.88503 -0.00036 -0.02374 -0.00390 -0.02765 -0.91268 D45 -0.87178 -0.00066 -0.02186 -0.00945 -0.03130 -0.90308 D46 -2.95769 -0.00027 -0.01995 -0.00859 -0.02853 -2.98622 D47 1.22664 -0.00043 -0.01852 -0.01158 -0.03008 1.19656 D48 -3.08120 0.00060 0.02004 0.00382 0.02387 -3.05733 D49 0.06747 0.00044 0.01687 0.00584 0.02272 0.09018 D50 1.14667 0.00017 0.02312 -0.00273 0.02038 1.16705 D51 -1.98786 0.00001 0.01996 -0.00072 0.01923 -1.96862 D52 -0.97792 0.00068 0.01654 0.00690 0.02344 -0.95449 D53 2.17074 0.00052 0.01337 0.00891 0.02229 2.19303 D54 1.11900 -0.00011 0.00165 -0.00305 -0.00140 1.11760 D55 -0.98135 -0.00016 0.00272 -0.00421 -0.00149 -0.98283 D56 -3.07263 -0.00012 0.00210 -0.00358 -0.00148 -3.07412 D57 -1.06649 0.00015 0.00254 -0.00125 0.00129 -1.06520 D58 3.11635 0.00010 0.00361 -0.00241 0.00121 3.11755 D59 1.02506 0.00015 0.00300 -0.00179 0.00121 1.02627 D60 -3.12287 0.00002 0.00217 -0.00336 -0.00119 -3.12405 D61 1.05997 -0.00003 0.00325 -0.00452 -0.00127 1.05870 D62 -1.03132 0.00001 0.00263 -0.00390 -0.00127 -1.03258 D63 1.86077 0.00004 0.00157 -0.01328 -0.01171 1.84906 D64 -1.27121 0.00010 -0.00276 -0.00329 -0.00606 -1.27727 D65 -2.24287 -0.00018 0.00104 -0.01392 -0.01288 -2.25575 D66 0.90834 -0.00012 -0.00329 -0.00394 -0.00723 0.90111 D67 -0.17035 -0.00003 0.00078 -0.01108 -0.01030 -0.18064 D68 2.98086 0.00003 -0.00355 -0.00110 -0.00465 2.97622 D69 0.00288 0.00025 0.00076 -0.00033 0.00043 0.00331 D70 3.14123 -0.00004 -0.00249 0.00175 -0.00074 3.14049 D71 3.13771 0.00041 0.00379 -0.00225 0.00154 3.13925 D72 -0.00712 0.00012 0.00053 -0.00017 0.00036 -0.00676 D73 3.14062 0.00000 0.00196 -0.00135 0.00062 3.14125 D74 0.00652 0.00009 0.00159 -0.00016 0.00144 0.00797 D75 0.00562 -0.00013 -0.00099 0.00056 -0.00043 0.00519 D76 -3.12848 -0.00004 -0.00136 0.00175 0.00038 -3.12809 D77 -3.14128 -0.00031 -0.00309 0.00186 -0.00122 3.14068 D78 0.00204 -0.00024 -0.00228 0.00146 -0.00082 0.00122 D79 0.00347 -0.00002 0.00008 -0.00015 -0.00007 0.00340 D80 -3.13640 0.00005 0.00089 -0.00056 0.00033 -3.13607 D81 -0.00072 0.00006 0.00083 -0.00062 0.00021 -0.00051 D82 3.14071 0.00005 0.00015 0.00016 0.00031 3.14102 D83 3.13324 -0.00003 0.00120 -0.00182 -0.00062 3.13262 D84 -0.00851 -0.00004 0.00052 -0.00104 -0.00052 -0.00903 D85 0.00070 0.00020 0.00488 -0.00496 -0.00008 0.00061 D86 -3.13645 0.00012 -0.00081 0.00199 0.00118 -3.13528 D87 3.13449 0.00008 0.00433 -0.00600 -0.00167 3.13282 D88 -0.00266 0.00000 -0.00136 0.00095 -0.00041 -0.00306 D89 -3.00223 -0.00001 0.00040 0.00367 0.00407 -2.99816 D90 0.14301 -0.00001 0.00068 0.00358 0.00426 0.14727 D91 0.14748 0.00011 0.00097 0.00475 0.00572 0.15320 D92 -2.99046 0.00011 0.00125 0.00466 0.00590 -2.98456 D93 -3.14144 0.00002 0.00010 0.00012 0.00022 -3.14121 D94 0.00200 -0.00006 -0.00028 0.00010 -0.00018 0.00182 D95 -0.00158 -0.00005 -0.00070 0.00053 -0.00017 -0.00175 D96 -3.14133 -0.00013 -0.00109 0.00051 -0.00058 3.14127 D97 3.14016 -0.00004 -0.00055 0.00025 -0.00030 3.13986 D98 -0.00330 0.00005 -0.00016 0.00027 0.00012 -0.00318 D99 -0.00128 -0.00003 0.00012 -0.00052 -0.00039 -0.00167 D100 3.13845 0.00005 0.00051 -0.00049 0.00002 3.13847 D101 -3.13217 0.00000 0.00029 0.00008 0.00037 -3.13180 D102 0.02021 0.00001 0.00037 0.00029 0.00066 0.02087 D103 0.00581 0.00001 0.00001 0.00018 0.00019 0.00600 D104 -3.12500 0.00001 0.00010 0.00038 0.00048 -3.12453 D105 3.13298 -0.00000 -0.00033 0.00002 -0.00030 3.13268 D106 -0.00639 -0.00002 -0.00026 -0.00001 -0.00027 -0.00666 D107 -0.00507 -0.00000 -0.00005 -0.00007 -0.00012 -0.00520 D108 3.13874 -0.00002 0.00001 -0.00010 -0.00009 3.13865 D109 -0.00270 -0.00000 0.00004 -0.00016 -0.00012 -0.00282 D110 -3.13915 0.00000 0.00004 0.00001 0.00005 -3.13910 D111 3.12829 -0.00001 -0.00005 -0.00036 -0.00041 3.12788 D112 -0.00817 -0.00000 -0.00004 -0.00019 -0.00024 -0.00840 D113 0.00125 0.00000 0.00005 -0.00005 -0.00001 0.00124 D114 -3.13927 -0.00001 -0.00001 0.00004 0.00003 -3.13924 D115 3.14059 0.00002 -0.00002 -0.00002 -0.00004 3.14055 D116 0.00007 0.00001 -0.00007 0.00007 -0.00000 0.00007 D117 -0.00124 0.00000 -0.00004 0.00003 -0.00001 -0.00126 D118 -3.14115 0.00000 0.00003 0.00002 0.00005 -3.14110 D119 3.13524 -0.00000 -0.00005 -0.00014 -0.00018 3.13506 D120 -0.00467 -0.00000 0.00002 -0.00014 -0.00012 -0.00479 D121 0.00196 0.00000 0.00000 0.00007 0.00008 0.00204 D122 -3.14132 -0.00000 -0.00007 0.00008 0.00001 -3.14131 D123 -3.14070 0.00001 0.00006 -0.00002 0.00004 -3.14066 D124 -0.00079 0.00001 -0.00001 -0.00001 -0.00003 -0.00082 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.176819 0.001800 NO RMS Displacement 0.024587 0.001200 NO Predicted change in Energy=-1.195772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.703453 -1.656929 2.577094 2 9 0 -3.526922 -1.006709 1.781022 3 9 0 -7.046050 -1.007134 -1.322925 4 8 0 -0.850959 0.258739 -1.316532 5 7 0 -2.100180 2.018219 0.719424 6 7 0 1.557594 -1.077639 0.222328 7 7 0 -1.836878 2.754369 -0.392813 8 7 0 -3.588911 3.629423 0.731897 9 7 0 8.669156 0.939920 -1.622716 10 6 0 -1.530790 -0.225268 -0.174640 11 6 0 -0.879623 -1.599807 0.207193 12 6 0 -1.355443 0.797259 0.981563 13 6 0 -3.025308 -0.438799 -0.477972 14 6 0 -0.788969 -2.534230 -1.009389 15 6 0 0.475459 -1.421056 0.842112 16 6 0 -3.949105 -0.816639 0.494553 17 6 0 -3.529095 -0.265932 -1.770284 18 6 0 2.645787 -0.970452 1.067481 19 6 0 -5.296909 -1.013722 0.248490 20 6 0 -4.875388 -0.452813 -2.072178 21 6 0 -3.155957 2.552204 1.365826 22 6 0 2.369838 -1.248156 2.383355 23 6 0 -5.735846 -0.822653 -1.052016 24 6 0 3.947981 -0.573209 0.506164 25 6 0 -2.755304 3.708310 -0.336790 26 6 0 5.125465 -0.608890 1.270026 27 6 0 4.025299 -0.140856 -0.827291 28 6 0 6.340094 -0.220084 0.727376 29 6 0 5.237012 0.249275 -1.378916 30 6 0 6.405885 0.214255 -0.605461 31 6 0 7.656882 0.615424 -1.168665 32 1 0 -1.534881 -2.052173 0.954903 33 1 0 -0.297548 1.045837 1.065027 34 1 0 -1.704375 0.391815 1.928110 35 1 0 -0.124578 -2.106464 -1.758430 36 1 0 -1.775563 -2.681520 -1.452932 37 1 0 -0.396568 -3.506123 -0.703708 38 1 0 -1.014814 1.215738 -1.382494 39 1 0 -2.836495 0.014813 -2.551637 40 1 0 -5.974106 -1.302222 1.040513 41 1 0 -5.257250 -0.316363 -3.075387 42 1 0 -3.561139 2.128530 2.271811 43 1 0 3.035888 -1.231134 3.231070 44 1 0 -2.818487 4.481426 -1.086873 45 1 0 5.100696 -0.952748 2.296858 46 1 0 3.120794 -0.114351 -1.420626 47 1 0 7.242401 -0.253949 1.325348 48 1 0 5.285357 0.583285 -2.408091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.353458 0.000000 3 F 8.699838 4.692414 0.000000 4 O 4.609371 4.284505 6.323103 0.000000 5 N 4.981768 3.508956 6.146997 2.966722 0.000000 6 N 2.571003 5.318540 8.741594 3.155174 4.817754 7 N 5.893486 4.661279 6.492264 2.837862 1.359528 8 N 7.055116 4.753760 6.137733 4.801453 2.193731 9 N 9.372003 12.810899 15.838200 9.549364 11.073706 10 C 3.822765 2.901691 5.687527 1.414337 2.481288 11 C 2.850583 3.136382 6.381014 2.403487 3.852564 12 C 3.578800 2.934068 6.399180 2.413659 1.453992 13 C 4.972015 2.382686 4.147688 2.432599 2.885578 14 C 3.982441 4.197154 6.448363 2.810490 5.043101 15 C 1.765723 4.131863 7.837845 3.039875 4.298556 16 C 5.166175 1.367249 3.595912 3.746328 3.391978 17 C 6.224872 3.627745 3.621944 2.766511 3.668486 18 C 2.553985 6.213919 9.982339 4.407001 5.619386 19 C 6.468420 2.341273 2.351357 4.882102 4.430973 20 C 7.361324 4.119747 2.362292 4.156121 4.647669 21 C 5.837723 3.602202 5.918707 4.215215 1.348198 22 C 1.726693 5.932359 10.121934 5.131611 5.780911 23 C 7.438483 3.597128 1.350577 5.010140 4.942330 24 C 3.998769 7.595220 11.153590 5.200402 6.583406 25 C 7.017087 5.226082 6.451230 4.060291 2.097900 26 C 4.728742 8.676589 12.451015 6.569681 7.708101 27 C 4.992291 8.036731 11.116243 4.917003 6.676483 28 C 6.103908 9.954244 13.565104 7.491200 8.732027 29 C 6.311638 9.400492 12.347279 6.088298 7.833683 30 C 6.793211 10.288184 13.526311 7.291734 8.795610 31 C 8.218544 11.679446 14.792995 8.516598 10.036582 32 H 2.792465 2.396602 6.054221 3.311719 4.116201 33 H 3.254733 3.892872 7.447099 2.568581 2.077126 34 H 3.227409 2.301996 6.407790 3.357637 2.064648 35 H 4.436720 5.031215 7.021749 2.513382 5.201517 36 H 4.841117 4.041128 5.531591 3.085227 5.187684 37 H 3.923421 4.713817 7.130497 3.841381 5.953651 38 H 5.184881 4.610618 6.428104 0.973163 2.498011 39 H 6.452118 4.504679 4.502717 2.351029 3.905847 40 H 6.861246 2.573789 2.611892 5.851401 5.112312 41 H 8.323319 5.201473 2.597709 4.779091 5.460582 42 H 5.710485 3.173605 5.907548 4.870051 2.134589 43 H 2.459520 6.724841 11.065013 6.165061 6.576158 44 H 7.969197 6.232682 6.931976 4.664225 3.137843 45 H 4.462078 8.643193 12.674747 7.067282 7.947802 46 H 4.919842 7.432294 10.206436 3.990596 6.032102 47 H 6.803900 10.805212 14.551305 8.529059 9.633987 48 H 7.131933 9.886001 12.480810 6.241090 8.147794 6 7 8 9 10 6 N 0.000000 7 N 5.156076 0.000000 8 N 6.993040 2.258387 0.000000 9 N 7.618992 10.732271 12.768628 0.000000 10 C 3.228349 3.003253 4.462770 10.367907 0.000000 11 C 2.492573 4.498354 5.912732 10.048779 1.568175 12 C 3.546473 2.439461 3.615504 10.358340 1.553421 13 C 4.679907 3.408217 4.281573 11.830968 1.539867 14 C 3.024094 5.426561 6.990163 10.094653 2.564841 15 C 1.293478 4.930124 6.483718 8.876162 2.547299 16 C 5.519598 4.242761 4.466939 12.914675 2.577942 17 C 5.523023 3.726023 4.630149 12.258597 2.557529 18 C 1.382004 6.008414 7.755188 6.867871 4.420629 19 C 6.854852 5.155734 4.970889 14.225650 3.870963 20 C 6.858457 4.726397 5.116885 13.623377 3.852112 21 C 6.058128 2.207635 1.322769 12.303013 3.567710 22 C 2.314920 6.436131 7.875582 7.779312 4.775410 23 C 7.408323 5.332128 5.254775 14.523652 4.336952 24 C 2.459463 6.733909 8.632371 5.395478 5.531862 25 C 6.466762 1.325386 1.357651 11.825222 4.122956 26 C 3.747946 7.908904 9.705320 4.829546 6.822021 27 C 2.840568 6.552573 8.638418 4.833858 5.594927 28 C 4.884954 8.772974 10.649126 3.506148 7.922404 29 C 4.226440 7.568871 9.683897 3.509422 6.890473 30 C 5.085287 8.627893 10.646495 2.585303 7.960503 31 C 6.480944 9.762608 11.796788 1.155923 9.279449 32 H 3.324122 5.001039 6.045603 10.941623 2.147898 33 H 2.942931 2.722851 4.197496 9.361461 2.161798 34 H 3.963512 3.314499 3.932494 10.978111 2.198290 35 H 2.794922 5.331471 7.148688 9.307451 2.832794 36 H 4.060649 5.538637 6.920240 11.056031 2.779769 37 H 3.251743 6.431556 7.947833 10.138996 3.511465 38 H 3.801620 2.005653 4.113697 9.690875 1.949780 39 H 5.310024 3.628350 4.940965 11.580100 2.722612 40 H 7.579339 5.968837 5.486850 15.051416 4.730696 41 H 7.608979 5.322081 5.731317 14.058211 4.723254 42 H 6.378192 3.234961 2.150532 12.890316 3.955731 43 H 3.355807 7.263650 8.588297 7.746381 5.784909 44 H 7.194949 2.104281 2.151135 12.033093 4.964202 45 H 4.107656 8.313060 9.947596 5.628424 7.114361 46 H 2.463902 5.819319 7.979308 5.651252 4.816848 47 H 5.849115 9.717786 11.521722 3.485977 8.900543 48 H 4.855305 7.713701 9.893995 3.492005 7.218167 11 12 13 14 15 11 C 0.000000 12 C 2.563587 0.000000 13 C 2.534039 2.539002 0.000000 14 C 1.536697 3.922194 3.110377 0.000000 15 C 1.507091 2.879683 3.868181 2.503197 0.000000 16 C 3.180825 3.093369 1.393545 3.898514 4.479162 17 C 3.565016 3.664397 1.397768 3.637640 4.918880 18 C 3.683029 4.375160 5.901898 4.307707 2.228039 19 C 4.456189 4.399114 2.453254 4.920948 5.817091 20 C 4.741020 4.824731 2.442230 4.707509 6.169453 21 C 4.874763 2.543489 3.516072 6.092297 5.408165 22 C 3.926619 4.475094 6.160345 4.810693 2.448264 23 C 5.076660 5.093868 2.797121 5.234778 6.521206 24 C 4.944598 5.498227 7.043675 5.346139 3.590280 25 C 5.655988 3.488823 4.158287 6.579375 6.175601 26 C 6.178400 6.637970 8.337838 6.624440 4.739755 27 C 5.220820 5.753642 7.065540 5.379459 4.126401 28 C 7.368755 7.766653 9.445182 7.693840 5.987440 29 C 6.583926 7.023718 8.339729 6.648075 5.513198 30 C 7.551812 7.943347 9.454636 7.712539 6.319783 31 C 8.925926 9.267068 10.756283 9.015436 7.730673 32 H 1.092276 2.855201 2.622496 2.155738 2.110094 33 H 2.841500 1.089908 3.467804 4.166722 2.594762 34 H 2.758320 1.087239 2.867754 4.246010 3.036045 35 H 2.165749 4.177823 3.582585 1.088789 2.755476 36 H 2.174587 4.266752 2.746308 1.091692 3.452984 37 H 2.167286 4.720030 4.045950 1.091785 2.738156 38 H 3.236151 2.424855 2.756400 3.775245 3.757988 39 H 3.747998 3.910146 2.131080 3.615039 4.954623 40 H 5.170758 5.073790 3.427347 5.710130 6.453711 41 H 5.620158 5.737865 3.426823 5.399334 7.030725 42 H 5.035243 2.881339 3.799947 6.339758 5.562169 43 H 4.960945 5.334646 7.150027 5.857395 3.506991 44 H 6.512694 4.471242 4.962071 7.303723 7.029250 45 H 6.367857 6.817203 8.602079 6.936894 4.871181 46 H 4.567244 5.161226 6.226431 4.616404 3.718233 47 H 8.308362 8.668688 10.426504 8.669117 6.883833 48 H 7.043620 7.458939 8.592856 6.969413 6.141361 16 17 18 19 20 16 C 0.000000 17 C 2.368369 0.000000 18 C 6.621518 6.832161 0.000000 19 C 1.384184 2.785642 7.984926 0.000000 20 C 2.752903 1.392325 8.166608 2.424417 0.000000 21 C 3.568936 4.232766 6.793993 4.306732 4.879185 22 C 6.609298 7.281133 1.372877 7.961886 8.542696 23 C 2.363124 2.386545 8.646727 1.385817 1.384883 24 C 7.900846 7.821976 1.472613 9.258966 9.193160 25 C 4.753048 4.295144 7.282485 5.394432 4.982096 26 C 9.110014 9.179462 2.514072 10.480139 10.545699 27 C 8.111416 7.614050 2.486251 9.424583 8.992736 28 C 10.309108 10.180438 3.785054 11.673862 11.561951 29 C 9.435614 8.789951 3.766569 10.733458 10.160422 30 C 10.464158 10.014551 4.282593 11.797990 11.395761 31 C 11.811691 11.236762 5.711955 13.132523 12.610125 32 H 2.750808 3.820235 4.319812 3.966139 4.783322 33 H 4.138614 4.494733 3.567723 5.468284 5.748446 34 H 2.924767 4.176164 4.639004 4.207489 5.174072 35 H 4.622400 3.870198 4.117186 5.654628 5.040158 36 H 3.463346 3.001775 5.369225 4.251619 3.867754 37 H 4.614073 4.631322 4.338510 5.579614 5.590639 38 H 4.032856 2.944034 4.917500 5.095777 4.261896 39 H 3.347908 1.081215 6.642603 3.866812 2.146076 40 H 2.152787 3.866854 8.626318 1.081263 3.408449 41 H 3.834838 2.166185 8.947021 3.396474 1.082065 42 H 3.461674 4.698192 7.041309 4.120737 5.221190 43 H 7.513352 8.309281 2.213877 8.853167 9.556072 44 H 5.643465 4.848651 8.013894 6.174335 5.435842 45 H 9.228528 9.564865 2.745589 10.597628 10.902324 46 H 7.358301 6.660801 2.673802 8.628589 8.029820 47 H 11.236398 11.207507 4.659263 12.608377 12.586642 48 H 9.780615 8.878206 4.632605 11.026886 10.218957 21 22 23 24 25 21 C 0.000000 22 C 6.783252 0.000000 23 C 4.887888 8.813907 0.000000 24 C 7.808531 2.543606 9.811557 0.000000 25 C 2.096666 7.631044 5.470358 7.998501 0.000000 26 C 8.864742 3.040007 11.108810 1.404004 9.128341 27 C 7.977015 3.778216 9.787508 1.403927 7.812378 28 C 9.913031 4.422910 12.221198 2.428135 9.964487 29 C 9.125734 4.961620 11.029937 2.427264 8.770865 30 C 10.038964 5.230807 12.194106 2.810179 9.808568 31 C 11.273520 6.636461 13.470221 4.239558 10.893649 32 H 4.898677 4.234826 4.815346 5.696532 6.028356 33 H 3.245015 3.757038 6.127660 4.578007 3.885155 34 H 2.662805 4.415424 5.158376 5.907819 4.151309 35 H 6.376003 4.910519 5.799441 4.905609 6.538607 36 H 6.102684 5.827177 4.393172 6.406402 6.560152 37 H 6.971408 4.720316 5.985835 5.379674 7.599100 38 H 3.731474 5.631009 5.152902 5.603276 3.214921 39 H 4.678347 7.283896 3.369933 7.464920 4.307443 40 H 4.785853 8.451482 2.159961 9.963172 6.112535 41 H 5.689331 9.425422 2.139956 9.880777 5.473358 42 H 1.079110 6.825755 4.948400 8.173358 3.154342 43 H 7.492110 1.078208 9.770108 2.947861 8.406286 44 H 3.138712 8.472857 6.053549 8.594893 1.079038 45 H 9.017972 2.748150 11.342950 2.163188 9.506750 46 H 7.366983 4.039768 8.892562 2.146465 7.093375 47 H 10.770421 5.084259 13.206445 3.409720 10.881926 48 H 9.453829 5.900202 11.192968 3.408656 8.871770 26 27 28 29 30 26 C 0.000000 27 C 2.414159 0.000000 28 C 1.385988 2.789542 0.000000 29 C 2.786716 1.387350 2.423542 0.000000 30 C 2.415470 2.417127 1.403366 1.402042 0.000000 31 C 3.722127 3.725170 2.454990 2.456428 1.429380 32 H 6.822212 6.143692 8.088483 7.523424 8.403999 33 H 5.673554 4.865810 6.765712 6.102354 6.958309 34 H 6.934061 6.380058 8.156572 7.690227 8.498637 35 H 6.243175 4.685309 7.178416 5.868577 7.025812 36 H 7.702889 6.363678 8.756501 7.600740 8.720081 37 H 6.540829 5.558166 7.630772 6.804128 7.753982 38 H 6.933121 5.248937 7.785102 6.326088 7.528182 39 H 8.853639 7.076851 9.747661 8.161603 9.447167 40 H 11.123573 10.238436 12.365622 11.573675 12.580665 41 H 11.259172 9.552510 12.205272 10.645539 11.933600 42 H 9.162649 8.503445 10.292506 9.709112 10.549157 43 H 2.932441 4.317167 4.267140 5.318696 5.307071 44 H 9.724848 8.262583 10.453483 9.104254 10.174947 45 H 1.083160 3.402345 2.129830 3.869723 3.389524 46 H 3.391590 1.082071 3.871561 2.147636 3.400632 47 H 2.147198 3.872517 1.082993 3.404095 2.155690 48 H 3.869805 2.147336 3.404266 1.083098 2.154353 31 32 33 34 35 31 C 0.000000 32 H 9.803781 0.000000 33 H 8.273306 3.337782 0.000000 34 H 9.862715 2.636084 1.775336 0.000000 35 H 8.264843 3.058444 4.235426 4.725223 0.000000 36 H 9.996083 2.500335 4.734748 4.569672 1.774759 37 H 9.058775 2.482079 4.884524 4.881675 1.773545 38 H 8.695080 4.051313 2.556110 3.480580 3.459895 39 H 10.601146 4.273459 4.537568 4.635942 3.533197 40 H 13.941365 4.502941 6.143069 4.678482 6.534360 41 H 13.087346 5.754329 6.602822 6.177331 5.593134 42 H 11.830907 4.828897 3.644116 2.565518 6.781443 43 H 6.642366 5.171747 4.581280 5.177042 5.970750 44 H 11.166289 6.964511 4.773791 5.201565 7.149016 45 H 4.582914 6.858604 5.886661 6.946424 6.714157 46 H 4.601320 5.574370 4.382872 5.895125 3.822966 47 H 2.673519 8.967247 7.655588 8.990280 8.198408 48 H 2.676068 8.048044 6.591307 8.227737 6.076530 36 37 38 39 40 36 H 0.000000 37 H 1.772832 0.000000 38 H 3.971438 4.810297 0.000000 39 H 3.098861 4.665305 2.475407 0.000000 40 H 5.074199 6.245672 6.066767 4.948003 0.000000 41 H 4.510928 6.278985 4.817830 2.498809 4.292602 42 H 6.340235 7.114601 4.546527 5.315878 4.371335 43 H 6.869757 5.695596 6.609110 8.335284 9.272734 44 H 7.247723 8.355444 3.742371 4.700690 6.923459 45 H 8.020755 6.763360 7.459184 9.351100 11.151312 46 H 5.528627 4.938616 4.344404 6.065077 9.496603 47 H 9.743491 8.546787 8.813285 10.802194 13.261073 48 H 7.837594 7.205030 6.414359 8.142988 11.925750 41 42 43 44 45 41 H 0.000000 42 H 6.119381 0.000000 43 H 10.458697 7.465138 0.000000 44 H 5.737642 4.167541 9.249415 0.000000 45 H 11.685591 9.193600 2.283348 10.182992 0.000000 46 H 8.542287 7.956936 4.784630 7.517155 4.294485 47 H 13.251854 11.103534 4.720319 11.378227 2.453376 48 H 10.601944 10.126685 6.336589 9.089192 4.952781 46 47 48 46 H 0.000000 47 H 4.954544 0.000000 48 H 2.479338 4.297621 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2821656 0.0622518 0.0595928 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3336717332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3094.2753031129 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.001095 0.001717 0.002198 Rot= 1.000000 0.000404 -0.000186 0.000042 Ang= 0.05 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86153144 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000227584 -0.000458150 0.000051645 2 9 -0.000068127 -0.000029209 0.000021080 3 9 0.000038538 0.000016977 0.000013227 4 8 -0.000392477 -0.000649232 -0.000079805 5 7 -0.000057117 -0.000132258 0.000063690 6 7 0.000231716 -0.000070086 -0.000033126 7 7 0.000078743 0.000613492 -0.000012153 8 7 0.000038370 -0.000315493 -0.000109312 9 7 0.000023001 0.000007361 -0.000006591 10 6 -0.000247644 0.000102798 -0.000082582 11 6 -0.000284663 0.000386994 0.000257665 12 6 -0.000079689 -0.000412198 -0.000120308 13 6 0.000341273 -0.000121937 -0.000129063 14 6 0.000112492 0.000442192 0.000042926 15 6 0.000151615 -0.000004808 -0.000095434 16 6 -0.000081263 -0.000019084 0.000073616 17 6 0.000062644 -0.000027757 0.000104556 18 6 -0.000158622 -0.000333311 -0.000050824 19 6 0.000013775 0.000000717 0.000003683 20 6 -0.000034314 0.000000791 -0.000028404 21 6 -0.000135181 0.000071912 0.000125047 22 6 -0.000189980 0.000375099 -0.000106413 23 6 -0.000032751 -0.000036180 -0.000000371 24 6 0.000081820 0.000037418 -0.000070190 25 6 -0.000070911 -0.000056282 -0.000022887 26 6 0.000006923 -0.000039549 -0.000029897 27 6 0.000030871 0.000062864 0.000060059 28 6 -0.000038828 0.000004349 -0.000010246 29 6 -0.000049647 -0.000004220 0.000022631 30 6 0.000016439 -0.000011384 0.000006486 31 6 -0.000001114 0.000000328 -0.000006357 32 1 0.000074612 -0.000105791 0.000069156 33 1 0.000084452 -0.000070046 -0.000105643 34 1 -0.000036553 0.000211004 0.000070868 35 1 0.000000458 -0.000080243 -0.000018995 36 1 -0.000024977 -0.000011990 0.000023912 37 1 0.000012911 -0.000033800 0.000044945 38 1 0.000186998 0.000369387 -0.000014684 39 1 0.000149533 0.000100162 -0.000087766 40 1 -0.000008934 -0.000014372 0.000029719 41 1 0.000063281 0.000019087 -0.000035366 42 1 0.000057044 0.000175136 0.000138070 43 1 -0.000094339 0.000098250 0.000064830 44 1 0.000007467 -0.000000270 -0.000034061 45 1 -0.000011717 -0.000027438 0.000016275 46 1 0.000009346 -0.000027778 -0.000017439 47 1 -0.000001726 -0.000004167 0.000006939 48 1 -0.000001328 0.000000716 -0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649232 RMS 0.000149843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623213 RMS 0.000127265 Search for a local minimum. Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.71D-05 DEPred=-1.20D-04 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 4.2426D-01 3.3551D-01 Trust test= 8.12D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 -1 1 0 0 0 Eigenvalues --- 0.00239 0.00252 0.00320 0.00677 0.00769 Eigenvalues --- 0.00970 0.01070 0.01221 0.01285 0.01480 Eigenvalues --- 0.01695 0.01695 0.01753 0.01762 0.01851 Eigenvalues --- 0.02026 0.02044 0.02053 0.02113 0.02119 Eigenvalues --- 0.02134 0.02140 0.02155 0.02157 0.02164 Eigenvalues --- 0.02187 0.02195 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02362 0.02367 0.02458 Eigenvalues --- 0.02502 0.02595 0.03007 0.03956 0.04756 Eigenvalues --- 0.04831 0.05372 0.05540 0.05598 0.05637 Eigenvalues --- 0.05923 0.06626 0.07725 0.09340 0.12996 Eigenvalues --- 0.15956 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16025 0.16036 0.16361 0.16897 Eigenvalues --- 0.17320 0.18437 0.20025 0.22000 0.22408 Eigenvalues --- 0.22880 0.22964 0.23215 0.23509 0.23711 Eigenvalues --- 0.24003 0.24303 0.24685 0.24813 0.25000 Eigenvalues --- 0.25000 0.25000 0.25001 0.25005 0.25148 Eigenvalues --- 0.26254 0.27030 0.27828 0.28524 0.28561 Eigenvalues --- 0.30082 0.31342 0.32441 0.33947 0.34570 Eigenvalues --- 0.34633 0.34739 0.34949 0.35154 0.35263 Eigenvalues --- 0.35602 0.35623 0.35638 0.35720 0.35758 Eigenvalues --- 0.35783 0.35814 0.35928 0.36103 0.36115 Eigenvalues --- 0.36232 0.39632 0.41023 0.41414 0.42114 Eigenvalues --- 0.42784 0.43358 0.44734 0.45050 0.45128 Eigenvalues --- 0.46410 0.46798 0.47157 0.47214 0.47564 Eigenvalues --- 0.47906 0.47994 0.48199 0.48690 0.50679 Eigenvalues --- 0.51527 0.53221 0.54184 0.54887 0.57615 Eigenvalues --- 0.61110 0.65868 1.30417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.63908615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77316 0.22781 0.36328 -0.11530 -0.19258 RFO-DIIS coefs: -0.05637 Iteration 1 RMS(Cart)= 0.01235789 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00004814 RMS(Int)= 0.00001285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33673 0.00004 -0.00006 0.00014 0.00008 3.33681 R2 3.26298 -0.00018 0.00036 -0.00061 -0.00025 3.26272 R3 2.58373 0.00000 0.00004 -0.00004 0.00000 2.58373 R4 2.55222 -0.00004 0.00001 -0.00007 -0.00006 2.55216 R5 2.67271 -0.00012 -0.00035 0.00049 0.00015 2.67286 R6 1.83901 0.00033 -0.00032 0.00068 0.00036 1.83937 R7 2.56914 0.00035 -0.00015 0.00055 0.00042 2.56955 R8 2.74765 0.00031 0.00022 -0.00003 0.00019 2.74783 R9 2.54773 0.00018 -0.00013 0.00036 0.00025 2.54797 R10 2.44432 0.00010 -0.00006 0.00017 0.00011 2.44443 R11 2.61161 -0.00016 0.00025 -0.00038 -0.00013 2.61148 R12 2.50462 -0.00011 0.00017 -0.00026 -0.00009 2.50452 R13 2.49967 -0.00014 0.00023 -0.00038 -0.00016 2.49951 R14 2.56559 -0.00006 -0.00001 -0.00002 -0.00005 2.56554 R15 2.18438 0.00002 -0.00001 0.00003 0.00001 2.18439 R16 2.96342 -0.00008 0.00122 -0.00135 -0.00013 2.96329 R17 2.93554 0.00004 0.00185 -0.00154 0.00031 2.93585 R18 2.90993 -0.00041 0.00046 -0.00120 -0.00074 2.90918 R19 2.90394 -0.00026 0.00001 -0.00058 -0.00057 2.90336 R20 2.84799 0.00008 -0.00007 0.00033 0.00026 2.84825 R21 2.06410 0.00005 -0.00037 0.00053 0.00015 2.06425 R22 2.05963 0.00006 -0.00020 0.00025 0.00005 2.05968 R23 2.05458 -0.00001 -0.00035 0.00044 0.00008 2.05467 R24 2.63342 0.00015 0.00047 -0.00044 0.00003 2.63345 R25 2.64140 -0.00012 -0.00016 0.00004 -0.00012 2.64128 R26 2.05751 -0.00002 -0.00004 0.00002 -0.00002 2.05749 R27 2.06300 0.00001 0.00004 -0.00006 -0.00002 2.06298 R28 2.06318 0.00005 -0.00004 0.00007 0.00003 2.06320 R29 2.61573 0.00001 -0.00004 0.00003 -0.00000 2.61572 R30 2.63111 -0.00004 -0.00002 -0.00000 -0.00002 2.63109 R31 2.04320 0.00019 -0.00006 0.00033 0.00026 2.04346 R32 2.59436 -0.00004 0.00001 -0.00011 -0.00011 2.59426 R33 2.78283 0.00007 -0.00016 0.00029 0.00013 2.78297 R34 2.61881 0.00007 -0.00008 0.00020 0.00012 2.61893 R35 2.04329 0.00003 -0.00005 0.00010 0.00006 2.04335 R36 2.61705 0.00006 -0.00014 0.00022 0.00008 2.61713 R37 2.04481 0.00001 -0.00002 0.00006 0.00003 2.04484 R38 2.03922 0.00003 -0.00008 0.00013 0.00005 2.03927 R39 2.03752 -0.00001 0.00002 -0.00004 -0.00002 2.03750 R40 2.65318 -0.00003 0.00001 -0.00007 -0.00006 2.65313 R41 2.65304 -0.00004 0.00005 -0.00009 -0.00004 2.65300 R42 2.03909 0.00002 -0.00002 0.00005 0.00003 2.03912 R43 2.61914 -0.00002 0.00003 -0.00003 -0.00000 2.61914 R44 2.04688 0.00002 -0.00002 0.00007 0.00005 2.04692 R45 2.62171 -0.00003 0.00002 -0.00005 -0.00003 2.62168 R46 2.04482 0.00000 0.00001 -0.00001 -0.00001 2.04481 R47 2.65198 -0.00000 -0.00001 -0.00000 -0.00001 2.65196 R48 2.04656 0.00000 -0.00000 -0.00000 -0.00000 2.04656 R49 2.64948 0.00001 -0.00000 0.00003 0.00002 2.64950 R50 2.04676 0.00000 -0.00000 0.00001 0.00000 2.04676 R51 2.70114 0.00003 -0.00004 0.00010 0.00006 2.70120 A1 1.55353 -0.00009 0.00018 -0.00040 -0.00022 1.55332 A2 1.88633 0.00024 -0.00156 0.00227 0.00071 1.88704 A3 2.09785 0.00038 0.00033 -0.00009 0.00011 2.09796 A4 1.90651 -0.00012 -0.00041 0.00049 0.00003 1.90654 A5 2.27478 -0.00025 0.00010 -0.00062 -0.00065 2.27413 A6 1.96743 -0.00010 0.00018 -0.00041 -0.00022 1.96720 A7 1.79357 0.00002 0.00034 -0.00047 -0.00009 1.79348 A8 1.79629 0.00018 -0.00031 0.00060 0.00028 1.79657 A9 1.87229 -0.00008 -0.00101 0.00020 -0.00080 1.87149 A10 1.89801 0.00014 -0.00102 0.00097 -0.00005 1.89796 A11 1.93364 -0.00023 -0.00220 0.00169 -0.00051 1.93312 A12 1.92716 -0.00002 0.00269 -0.00195 0.00073 1.92789 A13 1.90649 -0.00002 0.00075 -0.00098 -0.00024 1.90625 A14 1.92564 0.00020 0.00078 0.00006 0.00083 1.92647 A15 1.94413 -0.00036 0.00004 -0.00125 -0.00121 1.94291 A16 1.95193 0.00054 -0.00044 0.00171 0.00127 1.95321 A17 1.85520 0.00005 0.00021 0.00045 0.00067 1.85587 A18 1.93115 -0.00027 0.00065 -0.00158 -0.00094 1.93021 A19 1.90234 0.00015 -0.00055 0.00068 0.00013 1.90246 A20 1.87562 -0.00009 0.00006 0.00012 0.00018 1.87580 A21 1.93986 0.00034 0.00139 -0.00138 0.00001 1.93986 A22 1.89594 0.00007 -0.00112 0.00155 0.00043 1.89637 A23 1.88149 -0.00035 0.00048 -0.00131 -0.00084 1.88065 A24 1.89303 -0.00024 0.00028 -0.00156 -0.00127 1.89176 A25 1.94581 0.00012 -0.00043 0.00190 0.00146 1.94727 A26 1.90698 0.00006 -0.00064 0.00086 0.00022 1.90720 A27 2.14541 0.00054 0.00137 -0.00115 0.00022 2.14563 A28 2.11155 -0.00062 -0.00115 0.00071 -0.00044 2.11111 A29 2.02621 0.00009 -0.00021 0.00043 0.00022 2.02643 A30 1.91957 0.00013 -0.00047 0.00123 0.00076 1.92033 A31 1.92877 -0.00004 -0.00038 0.00023 -0.00015 1.92862 A32 1.91861 -0.00007 0.00051 -0.00098 -0.00047 1.91814 A33 1.90177 -0.00001 -0.00010 0.00023 0.00012 1.90189 A34 1.89973 -0.00003 0.00020 -0.00036 -0.00016 1.89957 A35 1.89490 0.00002 0.00027 -0.00036 -0.00009 1.89481 A36 1.98042 0.00006 -0.00017 0.00035 0.00016 1.98057 A37 2.11088 -0.00010 0.00078 -0.00066 0.00008 2.11096 A38 2.19180 0.00004 -0.00050 0.00033 -0.00020 2.19160 A39 2.08248 0.00015 0.00092 -0.00105 -0.00013 2.08234 A40 2.03548 -0.00004 -0.00087 0.00113 0.00027 2.03575 A41 2.16522 -0.00011 -0.00006 -0.00008 -0.00014 2.16509 A42 2.13220 0.00002 0.00019 -0.00025 -0.00006 2.13214 A43 2.05938 -0.00007 -0.00015 0.00022 0.00007 2.05945 A44 2.09158 0.00004 -0.00004 0.00003 -0.00001 2.09157 A45 1.99566 0.00003 0.00000 0.00001 0.00001 1.99567 A46 2.07613 0.00005 -0.00002 0.00016 0.00014 2.07627 A47 2.21136 -0.00008 0.00002 -0.00021 -0.00018 2.21118 A48 2.04385 0.00001 0.00010 -0.00014 -0.00005 2.04380 A49 2.11486 -0.00002 0.00006 -0.00005 0.00001 2.11487 A50 2.12448 0.00001 -0.00015 0.00019 0.00004 2.12451 A51 2.06792 -0.00004 0.00000 -0.00007 -0.00007 2.06785 A52 2.12390 -0.00006 0.00030 -0.00045 -0.00015 2.12375 A53 2.09136 0.00009 -0.00030 0.00052 0.00022 2.09158 A54 1.92739 -0.00005 0.00048 -0.00070 -0.00019 1.92721 A55 2.14250 0.00012 -0.00065 0.00101 0.00034 2.14285 A56 2.21329 -0.00007 0.00017 -0.00031 -0.00015 2.21313 A57 1.92774 0.00011 -0.00022 0.00044 0.00021 1.92795 A58 2.10794 -0.00014 0.00049 -0.00079 -0.00030 2.10764 A59 2.24749 0.00003 -0.00026 0.00037 0.00011 2.24760 A60 2.06766 -0.00002 0.00003 -0.00006 -0.00004 2.06763 A61 2.08457 -0.00001 -0.00000 -0.00006 -0.00006 2.08451 A62 2.13095 0.00003 -0.00003 0.00012 0.00009 2.13105 A63 2.12630 -0.00007 0.00007 -0.00021 -0.00014 2.12616 A64 2.08726 0.00006 -0.00012 0.00027 0.00015 2.08741 A65 2.06962 0.00001 0.00005 -0.00005 -0.00000 2.06961 A66 2.00086 -0.00003 -0.00009 0.00011 0.00002 2.00087 A67 2.12572 -0.00001 0.00017 -0.00024 -0.00007 2.12565 A68 2.15659 0.00003 -0.00008 0.00013 0.00005 2.15664 A69 2.11161 -0.00000 -0.00002 0.00002 0.00000 2.11161 A70 2.09978 -0.00001 0.00000 -0.00010 -0.00010 2.09968 A71 2.07175 0.00002 0.00002 0.00007 0.00009 2.07184 A72 2.10872 0.00000 -0.00004 0.00004 0.00001 2.10873 A73 2.07409 0.00001 0.00002 -0.00002 -0.00000 2.07409 A74 2.10037 -0.00001 0.00001 -0.00002 -0.00001 2.10037 A75 2.09411 0.00001 -0.00005 0.00007 0.00002 2.09414 A76 2.10041 -0.00001 0.00004 -0.00006 -0.00002 2.10039 A77 2.08865 0.00000 0.00000 -0.00001 -0.00000 2.08865 A78 2.09645 0.00001 -0.00003 0.00006 0.00002 2.09647 A79 2.09846 -0.00000 0.00002 -0.00002 0.00000 2.09847 A80 2.08827 -0.00000 0.00002 -0.00004 -0.00002 2.08825 A81 2.08585 -0.00003 0.00009 -0.00014 -0.00006 2.08580 A82 2.09683 0.00001 -0.00004 0.00008 0.00003 2.09687 A83 2.10050 0.00001 -0.00004 0.00007 0.00002 2.10052 A84 3.14031 -0.00001 0.00001 -0.00026 -0.00025 3.14006 A85 3.14117 -0.00000 -0.00000 -0.00009 -0.00009 3.14108 D1 0.00314 0.00024 0.00438 0.00272 0.00710 0.01024 D2 -3.12492 0.00015 0.00220 0.00132 0.00353 -3.12139 D3 -0.00199 -0.00025 -0.00302 -0.00478 -0.00779 -0.00978 D4 3.13443 -0.00012 -0.00087 -0.00295 -0.00382 3.13060 D5 -2.80306 0.00005 -0.00910 0.00912 0.00002 -2.80305 D6 -0.71861 0.00006 -0.00704 0.00745 0.00041 -0.71820 D7 1.40058 0.00026 -0.00814 0.00923 0.00109 1.40167 D8 3.06670 -0.00016 -0.00390 -0.00421 -0.00811 3.05859 D9 0.01196 -0.00016 -0.00091 -0.00183 -0.00274 0.00922 D10 -1.03421 0.00004 -0.00450 0.00401 -0.00049 -1.03470 D11 1.04719 -0.00000 -0.00402 0.00225 -0.00178 1.04542 D12 3.11168 -0.00009 -0.00513 0.00338 -0.00175 3.10993 D13 1.99973 0.00006 -0.00823 0.00113 -0.00709 1.99264 D14 -2.20205 0.00002 -0.00775 -0.00063 -0.00838 -2.21043 D15 -0.13756 -0.00007 -0.00886 0.00050 -0.00835 -0.14591 D16 -0.01707 0.00019 0.00083 0.00222 0.00304 -0.01403 D17 3.12419 0.00016 -0.00056 0.00388 0.00332 3.12751 D18 -3.06015 0.00014 0.00420 0.00487 0.00907 -3.05108 D19 0.08111 0.00011 0.00281 0.00653 0.00935 0.09046 D20 -0.00337 -0.00015 -0.00446 0.00016 -0.00430 -0.00767 D21 3.12395 -0.00006 -0.00216 0.00163 -0.00053 3.12342 D22 0.00181 -0.00006 0.00209 -0.00404 -0.00196 -0.00015 D23 -3.13119 0.00002 0.00176 -0.00046 0.00131 -3.12988 D24 -0.00337 0.00009 0.00073 0.00092 0.00164 -0.00172 D25 3.13342 0.00007 -0.00031 0.00100 0.00069 3.13412 D26 0.01394 -0.00012 -0.00035 -0.00154 -0.00189 0.01206 D27 -3.12730 -0.00009 0.00110 -0.00328 -0.00218 -3.12948 D28 -0.00648 0.00001 -0.00025 0.00035 0.00010 -0.00638 D29 3.14001 0.00004 0.00080 0.00027 0.00107 3.14108 D30 -0.87818 0.00019 -0.00453 -0.00136 -0.00589 -0.88407 D31 1.29297 -0.00003 -0.00399 -0.00310 -0.00708 1.28589 D32 -2.94817 0.00018 -0.00402 -0.00177 -0.00579 -2.95395 D33 -2.94384 0.00008 -0.00420 -0.00156 -0.00577 -2.94960 D34 -0.77269 -0.00014 -0.00366 -0.00330 -0.00696 -0.77965 D35 1.26936 0.00007 -0.00369 -0.00197 -0.00566 1.26370 D36 1.21873 -0.00015 -0.00734 0.00024 -0.00711 1.21162 D37 -2.89331 -0.00037 -0.00680 -0.00150 -0.00830 -2.90161 D38 -0.85126 -0.00016 -0.00683 -0.00017 -0.00701 -0.85827 D39 1.22100 0.00013 0.00238 0.00136 0.00374 1.22475 D40 -0.86215 -0.00001 0.00274 0.00126 0.00401 -0.85813 D41 -2.96255 0.00000 0.00362 0.00004 0.00367 -2.95888 D42 -3.01231 0.00011 0.00211 0.00106 0.00316 -3.00915 D43 1.18772 -0.00003 0.00248 0.00096 0.00343 1.19116 D44 -0.91268 -0.00002 0.00335 -0.00026 0.00309 -0.90959 D45 -0.90308 0.00020 0.00529 -0.00140 0.00389 -0.89919 D46 -2.98622 0.00006 0.00565 -0.00149 0.00416 -2.98207 D47 1.19656 0.00007 0.00652 -0.00272 0.00381 1.20037 D48 -3.05733 -0.00018 0.00023 -0.00191 -0.00167 -3.05900 D49 0.09018 -0.00017 -0.00074 -0.00084 -0.00158 0.08861 D50 1.16705 0.00007 0.00232 -0.00256 -0.00024 1.16681 D51 -1.96862 0.00008 0.00135 -0.00149 -0.00014 -1.96876 D52 -0.95449 -0.00002 -0.00198 0.00046 -0.00152 -0.95601 D53 2.19303 -0.00002 -0.00295 0.00152 -0.00143 2.19160 D54 1.11760 0.00012 0.00102 -0.00078 0.00024 1.11784 D55 -0.98283 0.00007 0.00171 -0.00200 -0.00030 -0.98313 D56 -3.07412 0.00012 0.00129 -0.00107 0.00022 -3.07390 D57 -1.06520 -0.00012 0.00108 -0.00091 0.00017 -1.06503 D58 3.11755 -0.00016 0.00176 -0.00213 -0.00037 3.11718 D59 1.02627 -0.00012 0.00135 -0.00120 0.00015 1.02642 D60 -3.12405 0.00005 0.00097 -0.00054 0.00043 -3.12362 D61 1.05870 0.00001 0.00165 -0.00177 -0.00011 1.05859 D62 -1.03258 0.00005 0.00124 -0.00083 0.00040 -1.03218 D63 1.84906 0.00026 -0.00079 0.00096 0.00017 1.84923 D64 -1.27727 0.00016 -0.00324 -0.00063 -0.00387 -1.28113 D65 -2.25575 -0.00001 -0.00057 -0.00060 -0.00118 -2.25693 D66 0.90111 -0.00011 -0.00302 -0.00219 -0.00521 0.89589 D67 -0.18064 -0.00004 -0.00085 -0.00060 -0.00145 -0.18209 D68 2.97622 -0.00013 -0.00330 -0.00219 -0.00548 2.97073 D69 0.00331 0.00000 -0.00029 0.00062 0.00033 0.00365 D70 3.14049 0.00002 -0.00124 0.00158 0.00035 3.14084 D71 3.13925 -0.00001 0.00063 -0.00039 0.00024 3.13949 D72 -0.00676 0.00001 -0.00031 0.00057 0.00025 -0.00650 D73 3.14125 -0.00001 0.00101 -0.00125 -0.00023 3.14102 D74 0.00797 -0.00003 0.00066 -0.00101 -0.00034 0.00763 D75 0.00519 -0.00001 0.00011 -0.00025 -0.00014 0.00505 D76 -3.12809 -0.00003 -0.00024 -0.00001 -0.00025 -3.12834 D77 3.14068 0.00001 -0.00071 0.00057 -0.00014 3.14055 D78 0.00122 0.00001 -0.00049 0.00044 -0.00005 0.00116 D79 0.00340 -0.00001 0.00021 -0.00036 -0.00015 0.00325 D80 -3.13607 -0.00001 0.00042 -0.00049 -0.00006 -3.13614 D81 -0.00051 -0.00000 0.00019 -0.00025 -0.00006 -0.00058 D82 3.14102 -0.00001 -0.00011 0.00007 -0.00004 3.14098 D83 3.13262 0.00002 0.00054 -0.00050 0.00005 3.13267 D84 -0.00903 0.00002 0.00025 -0.00018 0.00007 -0.00896 D85 0.00061 0.00023 0.00129 0.00601 0.00730 0.00791 D86 -3.13528 0.00009 -0.00108 0.00401 0.00292 -3.13235 D87 3.13282 0.00015 0.00164 0.00209 0.00373 3.13655 D88 -0.00306 0.00001 -0.00073 0.00009 -0.00064 -0.00371 D89 -2.99816 0.00002 0.00110 0.00265 0.00375 -2.99441 D90 0.14727 0.00002 0.00131 0.00242 0.00373 0.15100 D91 0.15320 0.00010 0.00074 0.00672 0.00746 0.16066 D92 -2.98456 0.00010 0.00095 0.00650 0.00744 -2.97711 D93 -3.14121 0.00001 -0.00000 0.00032 0.00032 -3.14090 D94 0.00182 -0.00000 0.00012 -0.00019 -0.00008 0.00174 D95 -0.00175 0.00001 -0.00022 0.00045 0.00023 -0.00152 D96 3.14127 -0.00000 -0.00010 -0.00006 -0.00016 3.14111 D97 3.13986 -0.00000 -0.00018 -0.00003 -0.00022 3.13964 D98 -0.00318 0.00001 -0.00031 0.00048 0.00018 -0.00300 D99 -0.00167 -0.00000 0.00010 -0.00034 -0.00024 -0.00191 D100 3.13847 0.00001 -0.00002 0.00017 0.00016 3.13863 D101 -3.13180 0.00000 0.00023 0.00005 0.00028 -3.13152 D102 0.02087 0.00001 0.00031 0.00027 0.00058 0.02144 D103 0.00600 0.00001 0.00002 0.00027 0.00029 0.00629 D104 -3.12453 0.00001 0.00010 0.00049 0.00059 -3.12393 D105 3.13268 -0.00000 -0.00024 -0.00003 -0.00027 3.13241 D106 -0.00666 -0.00001 -0.00009 -0.00040 -0.00049 -0.00715 D107 -0.00520 -0.00001 -0.00004 -0.00025 -0.00029 -0.00549 D108 3.13865 -0.00002 0.00012 -0.00062 -0.00050 3.13815 D109 -0.00282 -0.00000 0.00001 -0.00014 -0.00013 -0.00294 D110 -3.13910 0.00000 0.00003 0.00002 0.00005 -3.13905 D111 3.12788 -0.00001 -0.00007 -0.00036 -0.00042 3.12745 D112 -0.00840 -0.00000 -0.00005 -0.00019 -0.00025 -0.00865 D113 0.00124 0.00000 0.00002 0.00010 0.00012 0.00136 D114 -3.13924 -0.00000 0.00004 -0.00003 0.00001 -3.13923 D115 3.14055 0.00002 -0.00014 0.00047 0.00034 3.14088 D116 0.00007 0.00001 -0.00012 0.00035 0.00023 0.00030 D117 -0.00126 -0.00000 -0.00003 -0.00002 -0.00005 -0.00130 D118 -3.14110 0.00000 0.00001 0.00003 0.00004 -3.14106 D119 3.13506 -0.00000 -0.00004 -0.00018 -0.00022 3.13484 D120 -0.00479 -0.00000 -0.00000 -0.00013 -0.00013 -0.00492 D121 0.00204 -0.00000 0.00001 0.00004 0.00005 0.00209 D122 -3.14131 -0.00000 -0.00003 -0.00001 -0.00004 -3.14135 D123 -3.14066 0.00001 -0.00000 0.00016 0.00016 -3.14050 D124 -0.00082 0.00000 -0.00005 0.00011 0.00007 -0.00075 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.051925 0.001800 NO RMS Displacement 0.012345 0.001200 NO Predicted change in Energy=-1.716167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.710193 -1.649532 2.583211 2 9 0 -3.534258 -1.008685 1.777815 3 9 0 -7.036625 -1.011552 -1.345313 4 8 0 -0.845717 0.266791 -1.304636 5 7 0 -2.111119 2.021223 0.729112 6 7 0 1.560645 -1.077355 0.225142 7 7 0 -1.848372 2.760163 -0.381675 8 7 0 -3.616389 3.616888 0.731974 9 7 0 8.673500 0.921942 -1.636629 10 6 0 -1.530043 -0.219049 -0.166117 11 6 0 -0.878062 -1.592902 0.216499 12 6 0 -1.361565 0.803170 0.991600 13 6 0 -3.022124 -0.435370 -0.477369 14 6 0 -0.789256 -2.527144 -0.999976 15 6 0 0.478661 -1.415002 0.848474 16 6 0 -3.950181 -0.817332 0.489497 17 6 0 -3.519158 -0.261013 -1.772024 18 6 0 2.650283 -0.968705 1.068129 19 6 0 -5.296114 -1.017304 0.235658 20 6 0 -4.863305 -0.450539 -2.081670 21 6 0 -3.175153 2.545614 1.370077 22 6 0 2.375066 -1.236803 2.386088 23 6 0 -5.728362 -0.824694 -1.066927 24 6 0 3.952416 -0.575885 0.503387 25 6 0 -2.777727 3.703751 -0.332097 26 6 0 5.131506 -0.614901 1.264548 27 6 0 4.028060 -0.144557 -0.830474 28 6 0 6.346071 -0.229981 0.718993 29 6 0 5.239674 0.241687 -1.385003 30 6 0 6.410198 0.203572 -0.614175 31 6 0 7.661154 0.600697 -1.180411 32 1 0 -1.532022 -2.045307 0.965438 33 1 0 -0.304663 1.055637 1.076306 34 1 0 -1.710403 0.396618 1.937756 35 1 0 -0.125986 -2.100126 -1.750419 36 1 0 -1.776628 -2.674621 -1.441695 37 1 0 -0.396506 -3.498934 -0.694362 38 1 0 -1.010122 1.223852 -1.371114 39 1 0 -2.822918 0.023190 -2.549072 40 1 0 -5.976950 -1.309034 1.023409 41 1 0 -5.239869 -0.312842 -3.086726 42 1 0 -3.579809 2.120024 2.275430 43 1 0 3.041663 -1.214391 3.233236 44 1 0 -2.844782 4.475625 -1.083144 45 1 0 5.107981 -0.958629 2.291478 46 1 0 3.122367 -0.115941 -1.421887 47 1 0 7.249628 -0.266450 1.314918 48 1 0 5.286722 0.574952 -2.414480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.367461 0.000000 3 F 8.709392 4.692601 0.000000 4 O 4.605269 4.284460 6.321642 0.000000 5 N 4.987175 3.507912 6.145045 2.969075 0.000000 6 N 2.571214 5.326683 8.739778 3.152385 4.830840 7 N 5.897644 4.659380 6.486324 2.841492 1.359749 8 N 7.062688 4.743043 6.118463 4.800786 2.193626 9 N 9.371968 12.822445 15.831339 9.547509 11.095636 10 C 3.824100 2.901599 5.686915 1.414414 2.481512 11 C 2.850804 3.135984 6.380057 2.402781 3.852934 12 C 3.583455 2.936248 6.400054 2.413814 1.454092 13 C 4.977101 2.382609 4.147472 2.431902 2.884507 14 C 3.982183 4.190093 6.437849 2.811064 5.042292 15 C 1.765764 4.139117 7.839323 3.036163 4.304514 16 C 5.176416 1.367249 3.595884 3.745922 3.390717 17 C 6.227637 3.627754 3.621873 2.764835 3.666996 18 C 2.554006 6.225255 9.983121 4.402099 5.632543 19 C 6.479694 2.341465 2.351357 4.881336 4.429485 20 C 7.366314 4.119892 2.362261 4.154439 4.645927 21 C 5.845242 3.595588 5.910815 4.215850 1.348329 22 C 1.726559 5.944927 10.126896 5.124030 5.786722 23 C 7.447070 3.597290 1.350543 5.008799 4.940592 24 C 3.998799 7.606693 11.151974 5.196261 6.600180 25 C 7.022979 5.218345 6.434198 4.060935 2.097959 26 C 4.728355 8.689878 12.451189 6.565461 7.726024 27 C 4.992638 8.046027 11.110535 4.914035 6.694209 28 C 6.103569 9.967366 13.563509 7.487568 8.751690 29 C 6.311864 9.410033 12.340166 6.085973 7.853049 30 C 6.793182 10.299679 13.521396 7.288967 8.815958 31 C 8.218530 11.690957 14.786861 8.514328 10.057907 32 H 2.793091 2.396558 6.058785 3.312106 4.114349 33 H 3.258624 3.896643 7.446934 2.565911 2.077542 34 H 3.234598 2.308009 6.413277 3.358220 2.064154 35 H 4.436505 5.025535 7.007570 2.513768 5.203301 36 H 4.840967 4.028629 5.517487 3.088250 5.184134 37 H 3.922698 4.707280 7.120532 3.841212 5.953008 38 H 5.181940 4.612076 6.427786 0.973352 2.501789 39 H 6.451449 4.504744 4.502783 2.348890 3.904521 40 H 6.875085 2.574117 2.611944 5.850860 5.110956 41 H 8.326954 5.201641 2.597893 4.777070 5.458715 42 H 5.719125 3.168362 5.904754 4.870996 2.134926 43 H 2.459193 6.738197 11.071411 6.156127 6.579589 44 H 7.974807 6.223996 6.910094 4.664719 3.137934 45 H 4.461277 8.657636 12.677559 7.062592 7.964666 46 H 4.920497 7.439472 10.198681 3.988223 6.048441 47 H 6.803359 10.819306 14.550912 8.525316 9.654025 48 H 7.132311 9.894086 12.470966 6.239673 8.167124 6 7 8 9 10 6 N 0.000000 7 N 5.168768 0.000000 8 N 7.006745 2.258334 0.000000 9 N 7.619454 10.754708 12.802905 0.000000 10 C 3.231428 3.003914 4.458006 10.371912 0.000000 11 C 2.492621 4.499832 5.908135 10.049421 1.568103 12 C 3.558531 2.439812 3.615058 10.374209 1.553585 13 C 4.680539 3.405625 4.270417 11.831052 1.539474 14 C 3.020735 5.427673 6.981509 10.091841 2.563473 15 C 1.293537 4.935620 6.488676 8.876510 2.548448 16 C 5.523287 4.239695 4.453372 12.919087 2.577759 17 C 5.519011 3.721841 4.617096 12.250658 2.556810 18 C 1.381934 6.020322 7.772505 6.867998 4.422722 19 C 6.857030 5.151435 4.954144 14.227306 3.870649 20 C 6.854299 4.721061 5.100525 13.613481 3.851437 21 C 6.071620 2.207943 1.322684 12.331552 3.565058 22 C 2.314820 6.440006 7.886187 7.778990 4.774877 23 C 7.406950 5.326828 5.236805 14.518572 4.336375 24 C 2.459565 6.749940 8.655542 5.395534 5.534702 25 C 6.480043 1.325337 1.357624 11.856258 4.119784 26 C 3.747702 7.925894 9.732283 4.829537 6.824935 27 C 2.841228 6.570485 8.661831 4.833985 5.598163 28 C 4.884898 8.792117 10.679381 3.506110 7.925700 29 C 4.227019 7.588793 9.710995 3.509590 6.893985 30 C 5.085606 8.648364 10.676858 2.585344 7.964094 31 C 6.481331 9.784291 11.829522 1.155931 9.283258 32 H 3.324088 5.000733 6.038174 10.942029 2.148404 33 H 2.958633 2.722894 4.200726 9.380048 2.161017 34 H 3.975600 3.314384 3.931518 10.994436 2.199513 35 H 2.791707 5.335024 7.143489 9.304665 2.831933 36 H 4.057955 5.537659 6.905987 11.053436 2.778082 37 H 3.246533 6.432883 7.939584 10.133954 3.510213 38 H 3.801635 2.010449 4.116094 9.691965 1.950461 39 H 5.303120 3.624689 4.930469 11.567537 2.721888 40 H 7.583287 5.964711 5.470091 15.056186 4.730541 41 H 7.602628 5.316288 5.714975 14.043123 4.722453 42 H 6.391493 3.235407 2.150395 12.918327 3.953979 43 H 3.355714 7.264785 8.598094 7.745779 5.783321 44 H 7.207981 2.104211 2.151153 12.066724 4.960791 45 H 4.106997 8.328626 9.974068 5.628454 7.116889 46 H 2.464954 5.836288 7.998997 5.651406 4.820011 47 H 5.848906 9.737167 11.553807 3.485874 8.903838 48 H 4.856066 7.734146 9.920631 3.492237 7.221763 11 12 13 14 15 11 C 0.000000 12 C 2.564317 0.000000 13 C 2.533444 2.539550 0.000000 14 C 1.536394 3.922360 3.103923 0.000000 15 C 1.507228 2.885689 3.869500 2.502247 0.000000 16 C 3.180244 3.095008 1.393562 3.890172 4.483382 17 C 3.564202 3.664057 1.397703 3.630947 4.917443 18 C 3.682949 4.386378 5.903322 4.305371 2.227862 19 C 4.455431 4.400710 2.453178 4.911027 5.820801 20 C 4.740120 4.824828 2.442122 4.698961 6.168673 21 C 4.871826 2.543316 3.510377 6.086258 5.413770 22 C 3.926419 4.479788 6.162089 4.810753 2.447931 23 C 5.075700 5.094742 2.796940 5.224709 6.522603 24 C 4.944709 5.511673 7.044561 5.343310 3.590289 25 C 5.653691 3.488704 4.148874 6.574507 6.180569 26 C 6.178171 6.651721 8.339556 6.621190 4.739435 27 C 5.221484 5.767686 7.065009 5.376987 4.126879 28 C 7.368728 7.781347 9.446510 7.690559 5.987282 29 C 6.584620 7.038455 8.339035 6.645499 5.513645 30 C 7.552223 7.958538 9.454928 7.709591 6.319989 31 C 8.926447 9.282677 10.756400 9.012512 7.730953 32 H 1.092356 2.853693 2.625641 2.155625 2.110405 33 H 2.843029 1.089934 3.467219 4.169184 2.601838 34 H 2.759295 1.087283 2.871523 4.245841 3.043107 35 H 2.166025 4.180246 3.574869 1.088778 2.754857 36 H 2.174200 4.264767 2.737779 1.091682 3.452223 37 H 2.166684 4.720372 4.040591 1.091800 2.736610 38 H 3.236056 2.425470 2.756801 3.775778 3.755875 39 H 3.747346 3.909000 2.131176 3.611050 4.950973 40 H 5.170139 5.075845 3.427334 5.700004 6.458850 41 H 5.619183 5.737550 3.426682 5.391254 7.028666 42 H 5.032341 2.881480 3.797230 6.333375 5.568104 43 H 4.960667 5.337031 7.151572 5.858271 3.506610 44 H 6.510306 4.471177 4.951393 7.298691 7.033911 45 H 6.367146 6.829981 8.604587 6.933348 4.870435 46 H 4.568277 5.174488 6.224863 4.614402 3.719043 47 H 8.308149 8.683390 10.428314 8.665629 6.883512 48 H 7.044587 7.473498 8.591279 6.967160 6.142006 16 17 18 19 20 16 C 0.000000 17 C 2.368491 0.000000 18 C 6.627507 6.828564 0.000000 19 C 1.384181 2.785738 7.990030 0.000000 20 C 2.753041 1.392312 8.163561 2.424573 0.000000 21 C 3.561671 4.227091 6.810089 4.298810 4.872510 22 C 6.616779 7.279007 1.372821 7.969914 8.542429 23 C 2.363141 2.386521 8.647594 1.385880 1.384925 24 C 7.906297 7.816716 1.472682 9.262928 9.187773 25 C 4.742347 4.282811 7.297654 5.380797 4.966767 26 C 9.116947 9.174965 2.514006 10.485981 10.541368 27 C 8.114634 7.606614 2.486400 9.425420 8.984180 28 C 10.315545 10.174914 3.785031 11.678782 11.556058 29 C 9.438681 8.781778 3.766676 10.733798 10.150601 30 C 10.468897 10.007425 4.282679 11.800445 11.387418 31 C 11.816197 11.229066 5.712074 13.134458 12.600772 32 H 2.753532 3.824410 4.319872 3.969604 4.788068 33 H 4.140310 4.492163 3.581861 5.469767 5.746529 34 H 2.930483 4.179299 4.651445 4.213506 5.178248 35 H 4.613812 3.859588 4.114850 5.643335 5.027232 36 H 3.450125 2.995168 5.367207 4.236390 3.857938 37 H 4.606639 4.625628 4.334900 5.570420 5.582976 38 H 4.033888 2.942926 4.914852 5.096491 4.260927 39 H 3.348149 1.081353 6.635052 3.867046 2.146175 40 H 2.152818 3.866980 8.634058 1.081293 3.408626 41 H 3.834994 2.166097 8.941335 3.396714 1.082081 42 H 3.457570 4.696264 7.057752 4.116940 5.219145 43 H 7.521412 8.306980 2.213872 8.862440 9.556161 44 H 5.631208 4.833744 8.028975 6.157965 5.416511 45 H 9.236742 9.561707 2.745353 10.605424 10.899960 46 H 7.359774 6.652330 2.673995 8.627325 8.019865 47 H 11.243688 11.202499 4.659189 12.614445 12.581489 48 H 9.782225 8.868771 4.632737 11.025195 10.207127 21 22 23 24 25 21 C 0.000000 22 C 6.792929 0.000000 23 C 4.880251 8.818089 0.000000 24 C 7.829249 2.543503 9.810467 0.000000 25 C 2.096813 7.638644 5.454635 8.019236 0.000000 26 C 8.888227 3.040160 11.109299 1.403973 9.151830 27 C 7.997857 3.777785 9.782958 1.403906 7.834321 28 C 9.938890 4.422869 12.220275 2.428110 9.991132 29 C 9.149200 4.961153 11.024343 2.427236 8.796204 30 C 10.064858 5.230539 12.190445 2.810194 9.836096 31 C 11.301028 6.636192 13.465651 4.239606 10.923315 32 H 4.892869 4.235241 4.819717 5.696644 6.023873 33 H 3.247468 3.761882 6.127447 4.594869 3.887435 34 H 2.661942 4.422683 5.163692 5.922052 4.150727 35 H 6.373211 4.910324 5.786234 4.902685 6.536693 36 H 6.092027 5.827162 4.379370 6.403904 6.551110 37 H 6.965583 4.721020 5.976541 5.375123 7.594743 38 H 3.734775 5.624134 5.152753 5.601749 3.217745 39 H 4.674015 7.277528 3.370055 7.455303 4.296923 40 H 4.777924 8.462759 2.160066 9.969967 6.099216 41 H 5.683038 9.422985 2.140142 9.871991 5.457394 42 H 1.079137 6.836744 4.945604 8.194051 3.154477 43 H 7.500520 1.078199 9.775306 2.947752 8.412194 44 H 3.138850 8.480225 6.033961 8.616074 1.079055 45 H 9.040963 2.748664 11.345622 2.163121 9.529182 46 H 7.384964 4.039241 8.886154 2.146441 7.112580 47 H 10.797537 5.084323 13.206553 3.409683 10.909766 48 H 9.476798 5.899631 11.185123 3.408628 8.897249 26 27 28 29 30 26 C 0.000000 27 C 2.414111 0.000000 28 C 1.385988 2.789502 0.000000 29 C 2.786676 1.387333 2.423507 0.000000 30 C 2.415481 2.417139 1.403359 1.402055 0.000000 31 C 3.722180 3.725216 2.455037 2.456484 1.429414 32 H 6.821886 6.144320 8.088294 7.524013 8.404254 33 H 5.690172 4.883519 6.783269 6.120476 6.976611 34 H 6.948964 6.394211 8.172196 7.705083 8.514328 35 H 6.239963 4.682590 7.175163 5.865826 7.022804 36 H 7.699904 6.361543 8.753461 7.598457 8.717391 37 H 6.535587 5.554022 7.625351 6.799688 7.748949 38 H 6.931617 5.248630 7.784328 6.326515 7.528285 39 H 8.844417 7.065240 9.737284 8.149121 9.435401 40 H 11.132734 10.241734 12.373919 11.576607 12.586147 41 H 11.251233 9.540100 12.195261 10.631283 11.920749 42 H 9.186332 8.523769 10.318338 9.731916 10.574632 43 H 2.933013 4.316395 4.267270 5.317852 5.306620 44 H 9.749168 8.285281 10.481517 9.131034 10.204167 45 H 1.083184 3.402283 2.129907 3.869705 3.389587 46 H 3.391539 1.082067 3.871517 2.147614 3.400636 47 H 2.147183 3.872476 1.082992 3.404071 2.155682 48 H 3.869766 2.147323 3.404232 1.083098 2.154350 31 32 33 34 35 31 C 0.000000 32 H 9.804106 0.000000 33 H 8.291802 3.336848 0.000000 34 H 9.878801 2.634430 1.775531 0.000000 35 H 8.261895 3.058729 4.240417 4.727234 0.000000 36 H 9.993384 2.500032 4.735171 4.567011 1.774817 37 H 9.053680 2.481404 4.887517 4.881567 1.773444 38 H 8.695730 4.052068 2.552613 3.481857 3.460404 39 H 10.588792 4.277484 4.533312 4.637753 3.524167 40 H 13.946390 4.505867 6.145674 4.684944 6.523322 41 H 13.073064 5.759305 6.599987 6.181091 5.579597 42 H 11.857927 4.822810 3.646560 2.564923 6.778349 43 H 6.641877 5.172226 4.582932 5.182253 5.971210 44 H 11.198179 6.960071 4.776165 5.201053 7.146860 45 H 4.583034 6.857761 5.901747 6.960760 6.710764 46 H 4.601356 5.575402 4.399783 5.908095 3.820565 47 H 2.673568 8.966819 7.672819 9.006095 8.195019 48 H 2.676102 8.048905 6.609102 8.242179 6.074078 36 37 38 39 40 36 H 0.000000 37 H 1.772776 0.000000 38 H 3.973740 4.810325 0.000000 39 H 3.098256 4.661842 2.472933 0.000000 40 H 5.058090 6.236004 6.067836 4.948268 0.000000 41 H 4.503129 6.271583 4.816172 2.498729 4.292889 42 H 6.329068 7.108148 4.550132 5.314641 4.367182 43 H 6.870457 5.697910 6.600154 8.328265 9.285885 44 H 7.238477 8.350976 3.744721 4.687601 6.907266 45 H 8.017422 6.757793 7.457143 9.343128 11.162727 46 H 5.526969 4.935221 4.344547 6.052793 9.497395 47 H 9.740200 8.541050 8.812448 10.792149 13.270807 48 H 7.835620 7.201002 6.415600 8.129502 11.926390 41 42 43 44 45 41 H 0.000000 42 H 6.117790 0.000000 43 H 10.456504 7.475266 0.000000 44 H 5.716661 4.167630 9.255142 0.000000 45 H 11.679903 9.217161 2.285168 10.206156 0.000000 46 H 8.528625 7.974262 4.783647 7.536849 4.294400 47 H 13.242514 11.130793 4.720753 11.407677 2.453453 48 H 10.585330 10.148787 6.335514 9.116417 4.952763 46 47 48 46 H 0.000000 47 H 4.954497 0.000000 48 H 2.479316 4.297601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2822321 0.0621525 0.0595630 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0600849995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3094.0016981807 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.18D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000430 -0.000852 -0.001189 Rot= 1.000000 0.000097 0.000029 0.000004 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86154543 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022846 0.000212451 0.000077295 2 9 -0.000046890 0.000016586 -0.000005882 3 9 0.000016151 -0.000003434 0.000009664 4 8 -0.000313931 -0.000265818 -0.000088800 5 7 0.000199186 0.000028049 0.000140406 6 7 0.000126905 0.000073766 0.000062037 7 7 -0.000150613 0.000194827 -0.000140005 8 7 0.000087776 -0.000083120 0.000059683 9 7 0.000001644 0.000001526 -0.000008498 10 6 -0.000140875 0.000109312 0.000010878 11 6 -0.000162767 0.000317408 0.000238531 12 6 0.000026205 -0.000314893 -0.000116755 13 6 0.000207551 -0.000071690 -0.000048994 14 6 0.000051713 0.000153119 -0.000023970 15 6 0.000104215 -0.000287057 -0.000213129 16 6 -0.000030904 -0.000015705 0.000049814 17 6 0.000033428 0.000008869 0.000010825 18 6 -0.000185215 0.000108348 -0.000009808 19 6 0.000007077 -0.000004176 -0.000013413 20 6 -0.000034539 -0.000011489 -0.000000818 21 6 -0.000243190 -0.000078330 -0.000136380 22 6 0.000027907 -0.000198117 -0.000094732 23 6 -0.000010251 -0.000001811 0.000012205 24 6 0.000039024 0.000056631 -0.000037220 25 6 0.000042684 0.000014545 0.000050138 26 6 0.000005625 -0.000050955 -0.000001754 27 6 0.000013069 0.000037472 0.000047869 28 6 -0.000013342 0.000015467 -0.000008731 29 6 -0.000031929 -0.000012900 0.000004589 30 6 0.000010461 -0.000005304 -0.000000516 31 6 0.000002660 -0.000001561 0.000015574 32 1 0.000048578 -0.000034306 0.000030542 33 1 0.000093839 -0.000049551 -0.000005926 34 1 -0.000030922 0.000043629 0.000015122 35 1 0.000003521 -0.000041166 0.000013104 36 1 0.000005983 -0.000051112 -0.000004979 37 1 0.000020481 -0.000048574 -0.000005271 38 1 0.000116848 0.000108356 0.000065524 39 1 0.000068826 0.000050369 -0.000012311 40 1 -0.000000493 -0.000004451 0.000008969 41 1 0.000044905 0.000013502 -0.000013289 42 1 0.000014368 0.000098647 0.000054015 43 1 -0.000038471 0.000015944 0.000040960 44 1 0.000005913 0.000002339 -0.000016937 45 1 -0.000011521 -0.000032824 0.000002044 46 1 -0.000001324 -0.000011827 -0.000015316 47 1 0.000000560 -0.000003913 0.000006612 48 1 -0.000002771 0.000002920 -0.000002968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317408 RMS 0.000093183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309858 RMS 0.000065130 Search for a local minimum. Step number 7 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.40D-05 DEPred=-1.72D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.6425D-01 1.1540D-01 Trust test= 8.15D-01 RLast= 3.85D-02 DXMaxT set to 3.36D-01 ITU= 1 1 -1 1 0 0 0 Eigenvalues --- 0.00234 0.00253 0.00315 0.00679 0.00754 Eigenvalues --- 0.00931 0.01057 0.01258 0.01320 0.01484 Eigenvalues --- 0.01695 0.01695 0.01752 0.01812 0.01832 Eigenvalues --- 0.02037 0.02051 0.02053 0.02113 0.02119 Eigenvalues --- 0.02138 0.02147 0.02155 0.02156 0.02166 Eigenvalues --- 0.02187 0.02194 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02354 0.02420 0.02459 Eigenvalues --- 0.02489 0.02942 0.03668 0.04034 0.04796 Eigenvalues --- 0.04856 0.05409 0.05531 0.05584 0.05643 Eigenvalues --- 0.05880 0.06669 0.07810 0.09362 0.12921 Eigenvalues --- 0.15900 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16027 0.16047 0.16252 0.16694 Eigenvalues --- 0.17825 0.18557 0.20468 0.22000 0.22407 Eigenvalues --- 0.22785 0.22964 0.23222 0.23510 0.23742 Eigenvalues --- 0.24004 0.24367 0.24697 0.24913 0.24969 Eigenvalues --- 0.25000 0.25000 0.25000 0.25010 0.25123 Eigenvalues --- 0.26197 0.27130 0.27824 0.28520 0.28793 Eigenvalues --- 0.29516 0.31366 0.32356 0.33893 0.34571 Eigenvalues --- 0.34633 0.34749 0.34950 0.35128 0.35268 Eigenvalues --- 0.35601 0.35623 0.35638 0.35702 0.35721 Eigenvalues --- 0.35760 0.35793 0.35882 0.36100 0.36105 Eigenvalues --- 0.36232 0.39444 0.41024 0.41411 0.42114 Eigenvalues --- 0.42760 0.43402 0.44606 0.45048 0.45128 Eigenvalues --- 0.46410 0.46772 0.46927 0.47188 0.47543 Eigenvalues --- 0.47797 0.47926 0.48197 0.48654 0.50608 Eigenvalues --- 0.51530 0.53091 0.54123 0.54883 0.57613 Eigenvalues --- 0.61034 0.65851 1.30417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.08113219D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23136 -0.18529 -0.00730 0.03258 -0.03697 RFO-DIIS coefs: -0.04778 0.01341 Iteration 1 RMS(Cart)= 0.00648364 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33681 0.00002 0.00005 0.00007 0.00011 3.33692 R2 3.26272 -0.00011 -0.00002 -0.00031 -0.00033 3.26240 R3 2.58373 -0.00002 0.00000 -0.00004 -0.00003 2.58369 R4 2.55216 -0.00002 -0.00002 -0.00003 -0.00005 2.55211 R5 2.67286 -0.00013 0.00007 -0.00021 -0.00015 2.67271 R6 1.83937 0.00008 0.00007 0.00015 0.00022 1.83959 R7 2.56955 0.00019 0.00008 0.00035 0.00043 2.56998 R8 2.74783 0.00017 0.00020 0.00018 0.00038 2.74822 R9 2.54797 0.00012 0.00008 0.00020 0.00028 2.54825 R10 2.44443 0.00004 0.00005 0.00004 0.00009 2.44453 R11 2.61148 -0.00009 0.00005 -0.00023 -0.00018 2.61129 R12 2.50452 -0.00006 0.00002 -0.00013 -0.00012 2.50441 R13 2.49951 -0.00010 -0.00001 -0.00018 -0.00019 2.49932 R14 2.56554 -0.00003 -0.00007 -0.00001 -0.00008 2.56546 R15 2.18439 0.00001 0.00001 0.00000 0.00001 2.18440 R16 2.96329 -0.00015 0.00068 -0.00108 -0.00040 2.96288 R17 2.93585 -0.00016 0.00079 -0.00104 -0.00025 2.93560 R18 2.90918 -0.00024 0.00025 -0.00113 -0.00088 2.90830 R19 2.90336 0.00001 -0.00003 -0.00012 -0.00015 2.90322 R20 2.84825 -0.00000 0.00033 -0.00021 0.00012 2.84837 R21 2.06425 0.00001 -0.00002 0.00006 0.00005 2.06430 R22 2.05968 0.00008 -0.00004 0.00023 0.00018 2.05986 R23 2.05467 0.00001 -0.00001 0.00007 0.00006 2.05473 R24 2.63345 0.00006 0.00015 -0.00004 0.00011 2.63356 R25 2.64128 -0.00006 0.00002 -0.00016 -0.00014 2.64114 R26 2.05749 -0.00002 -0.00001 -0.00005 -0.00006 2.05743 R27 2.06298 0.00000 -0.00002 0.00002 -0.00000 2.06298 R28 2.06320 0.00005 -0.00001 0.00013 0.00011 2.06332 R29 2.61572 -0.00000 0.00002 -0.00002 -0.00001 2.61572 R30 2.63109 -0.00002 0.00001 -0.00005 -0.00004 2.63105 R31 2.04346 0.00007 0.00005 0.00018 0.00022 2.04369 R32 2.59426 -0.00002 -0.00006 -0.00004 -0.00009 2.59416 R33 2.78297 0.00001 0.00007 -0.00000 0.00007 2.78304 R34 2.61893 0.00002 0.00000 0.00007 0.00007 2.61901 R35 2.04335 0.00001 0.00003 0.00001 0.00004 2.04339 R36 2.61713 0.00003 -0.00004 0.00010 0.00007 2.61720 R37 2.04484 -0.00000 0.00002 -0.00001 0.00001 2.04485 R38 2.03927 0.00000 0.00000 0.00002 0.00002 2.03929 R39 2.03750 0.00001 -0.00001 0.00002 0.00001 2.03751 R40 2.65313 -0.00002 -0.00002 -0.00004 -0.00005 2.65307 R41 2.65300 -0.00003 -0.00001 -0.00007 -0.00007 2.65292 R42 2.03912 0.00001 0.00000 0.00003 0.00004 2.03915 R43 2.61914 -0.00001 0.00002 -0.00002 -0.00001 2.61913 R44 2.04692 0.00001 0.00001 0.00003 0.00004 2.04697 R45 2.62168 -0.00002 0.00001 -0.00005 -0.00005 2.62163 R46 2.04481 0.00001 -0.00001 0.00003 0.00002 2.04483 R47 2.65196 0.00000 -0.00001 0.00001 -0.00000 2.65196 R48 2.04656 0.00000 -0.00000 0.00001 0.00001 2.04657 R49 2.64950 0.00002 0.00000 0.00004 0.00004 2.64954 R50 2.04676 0.00000 -0.00000 0.00001 0.00001 2.04677 R51 2.70120 0.00000 0.00004 -0.00001 0.00003 2.70123 A1 1.55332 -0.00001 0.00006 -0.00012 -0.00006 1.55325 A2 1.88704 0.00003 -0.00010 0.00039 0.00029 1.88733 A3 2.09796 0.00021 0.00004 0.00047 0.00050 2.09845 A4 1.90654 -0.00011 -0.00016 -0.00009 -0.00026 1.90628 A5 2.27413 -0.00010 -0.00012 -0.00045 -0.00060 2.27353 A6 1.96720 -0.00004 0.00005 -0.00023 -0.00017 1.96703 A7 1.79348 0.00003 0.00006 0.00003 0.00009 1.79357 A8 1.79657 0.00007 -0.00006 0.00025 0.00019 1.79676 A9 1.87149 0.00003 -0.00045 -0.00021 -0.00065 1.87084 A10 1.89796 0.00012 -0.00058 0.00103 0.00045 1.89841 A11 1.93312 -0.00020 -0.00031 -0.00091 -0.00122 1.93190 A12 1.92789 -0.00024 0.00090 -0.00146 -0.00056 1.92733 A13 1.90625 0.00011 0.00001 0.00046 0.00047 1.90672 A14 1.92647 0.00017 0.00041 0.00103 0.00143 1.92790 A15 1.94291 -0.00001 -0.00014 -0.00035 -0.00049 1.94243 A16 1.95321 0.00009 0.00076 -0.00011 0.00065 1.95386 A17 1.85587 0.00001 -0.00003 0.00088 0.00085 1.85672 A18 1.93021 -0.00011 -0.00011 -0.00096 -0.00107 1.92914 A19 1.90246 0.00004 -0.00027 0.00053 0.00026 1.90272 A20 1.87580 -0.00001 -0.00023 0.00013 -0.00010 1.87570 A21 1.93986 0.00020 0.00065 0.00010 0.00075 1.94061 A22 1.89637 0.00001 -0.00047 0.00093 0.00046 1.89683 A23 1.88065 -0.00012 -0.00008 -0.00071 -0.00078 1.87987 A24 1.89176 -0.00010 -0.00056 -0.00030 -0.00087 1.89089 A25 1.94727 -0.00002 0.00055 -0.00007 0.00048 1.94775 A26 1.90720 0.00003 -0.00012 0.00009 -0.00004 1.90716 A27 2.14563 0.00027 0.00026 0.00051 0.00077 2.14641 A28 2.11111 -0.00031 -0.00014 -0.00083 -0.00097 2.11014 A29 2.02643 0.00004 -0.00013 0.00032 0.00020 2.02662 A30 1.92033 0.00003 0.00028 0.00018 0.00046 1.92079 A31 1.92862 0.00005 -0.00001 0.00024 0.00023 1.92885 A32 1.91814 0.00001 -0.00009 -0.00014 -0.00023 1.91790 A33 1.90189 -0.00001 -0.00001 0.00015 0.00014 1.90203 A34 1.89957 -0.00003 -0.00009 -0.00023 -0.00033 1.89924 A35 1.89481 -0.00004 -0.00008 -0.00021 -0.00029 1.89452 A36 1.98057 0.00000 -0.00011 0.00018 0.00006 1.98063 A37 2.11096 -0.00013 0.00020 -0.00055 -0.00034 2.11062 A38 2.19160 0.00013 -0.00006 0.00032 0.00026 2.19186 A39 2.08234 0.00008 0.00008 0.00005 0.00013 2.08248 A40 2.03575 -0.00002 -0.00012 0.00017 0.00006 2.03580 A41 2.16509 -0.00005 0.00003 -0.00022 -0.00019 2.16490 A42 2.13214 0.00001 0.00009 -0.00011 -0.00002 2.13213 A43 2.05945 -0.00005 0.00004 -0.00019 -0.00015 2.05930 A44 2.09157 0.00004 -0.00013 0.00030 0.00017 2.09174 A45 1.99567 0.00004 0.00000 0.00013 0.00012 1.99579 A46 2.07627 0.00004 0.00005 0.00013 0.00018 2.07645 A47 2.21118 -0.00008 -0.00006 -0.00024 -0.00030 2.21088 A48 2.04380 0.00001 0.00001 0.00001 0.00002 2.04382 A49 2.11487 -0.00001 0.00003 -0.00006 -0.00003 2.11484 A50 2.12451 0.00000 -0.00004 0.00006 0.00001 2.12453 A51 2.06785 -0.00002 -0.00001 -0.00007 -0.00008 2.06778 A52 2.12375 -0.00004 0.00001 -0.00026 -0.00025 2.12350 A53 2.09158 0.00006 -0.00000 0.00033 0.00033 2.09191 A54 1.92721 0.00001 0.00013 -0.00012 0.00001 1.92722 A55 2.14285 0.00006 -0.00004 0.00041 0.00037 2.14322 A56 2.21313 -0.00007 -0.00009 -0.00029 -0.00039 2.21275 A57 1.92795 0.00002 -0.00002 0.00012 0.00010 1.92804 A58 2.10764 -0.00006 0.00001 -0.00035 -0.00035 2.10729 A59 2.24760 0.00004 0.00002 0.00022 0.00024 2.24784 A60 2.06763 -0.00001 0.00001 -0.00007 -0.00006 2.06757 A61 2.08451 0.00000 -0.00001 -0.00000 -0.00001 2.08450 A62 2.13105 0.00001 -0.00000 0.00008 0.00007 2.13112 A63 2.12616 -0.00006 -0.00001 -0.00023 -0.00024 2.12592 A64 2.08741 0.00004 0.00004 0.00014 0.00018 2.08759 A65 2.06961 0.00002 -0.00003 0.00009 0.00006 2.06967 A66 2.00087 -0.00000 0.00004 -0.00008 -0.00004 2.00083 A67 2.12565 -0.00001 0.00001 -0.00006 -0.00005 2.12561 A68 2.15664 0.00001 -0.00005 0.00014 0.00009 2.15673 A69 2.11161 -0.00001 0.00002 -0.00005 -0.00003 2.11158 A70 2.09968 -0.00001 -0.00005 -0.00005 -0.00011 2.09957 A71 2.07184 0.00002 0.00003 0.00010 0.00013 2.07198 A72 2.10873 -0.00001 0.00001 -0.00004 -0.00002 2.10870 A73 2.07409 0.00001 -0.00003 0.00008 0.00004 2.07414 A74 2.10037 -0.00000 0.00002 -0.00004 -0.00002 2.10035 A75 2.09414 -0.00000 0.00001 -0.00001 0.00001 2.09414 A76 2.10039 -0.00000 0.00001 -0.00004 -0.00003 2.10035 A77 2.08865 0.00001 -0.00002 0.00005 0.00003 2.08867 A78 2.09647 -0.00000 0.00002 -0.00001 0.00001 2.09648 A79 2.09847 -0.00000 0.00001 -0.00002 -0.00001 2.09846 A80 2.08825 0.00000 -0.00003 0.00003 -0.00000 2.08825 A81 2.08580 -0.00000 -0.00003 0.00001 -0.00003 2.08577 A82 2.09687 0.00000 0.00002 -0.00001 0.00001 2.09688 A83 2.10052 0.00000 0.00002 0.00000 0.00002 2.10054 A84 3.14006 0.00002 -0.00006 0.00071 0.00065 3.14070 A85 3.14108 0.00000 -0.00002 0.00007 0.00005 3.14113 D1 0.01024 -0.00011 0.00223 -0.00554 -0.00332 0.00692 D2 -3.12139 -0.00006 -0.00026 -0.00092 -0.00119 -3.12258 D3 -0.00978 0.00011 -0.00208 0.00513 0.00305 -0.00673 D4 3.13060 0.00001 -0.00090 0.00093 0.00003 3.13064 D5 -2.80305 0.00017 -0.00221 0.00594 0.00373 -2.79931 D6 -0.71820 -0.00004 -0.00171 0.00465 0.00295 -0.71525 D7 1.40167 0.00013 -0.00178 0.00603 0.00425 1.40592 D8 3.05859 0.00002 -0.00325 0.00054 -0.00271 3.05588 D9 0.00922 0.00004 -0.00039 0.00132 0.00092 0.01015 D10 -1.03470 0.00001 -0.00088 0.00016 -0.00073 -1.03543 D11 1.04542 0.00002 -0.00148 0.00043 -0.00105 1.04437 D12 3.10993 -0.00001 -0.00192 0.00064 -0.00127 3.10866 D13 1.99264 -0.00001 -0.00441 -0.00077 -0.00519 1.98745 D14 -2.21043 -0.00001 -0.00501 -0.00050 -0.00551 -2.21594 D15 -0.14591 -0.00004 -0.00545 -0.00029 -0.00574 -0.15165 D16 -0.01403 -0.00005 0.00037 -0.00138 -0.00100 -0.01503 D17 3.12751 0.00004 0.00097 0.00121 0.00218 3.12969 D18 -3.05108 -0.00004 0.00360 -0.00056 0.00304 -3.04804 D19 0.09046 0.00005 0.00420 0.00203 0.00622 0.09668 D20 -0.00767 0.00008 -0.00171 0.00432 0.00261 -0.00506 D21 3.12342 0.00002 0.00093 -0.00056 0.00036 3.12378 D22 -0.00015 0.00001 0.00005 -0.00022 -0.00017 -0.00032 D23 -3.12988 -0.00002 0.00060 -0.00159 -0.00099 -3.13086 D24 -0.00172 -0.00003 0.00030 -0.00088 -0.00058 -0.00231 D25 3.13412 -0.00001 -0.00017 -0.00012 -0.00029 3.13383 D26 0.01206 0.00003 -0.00018 0.00078 0.00060 0.01266 D27 -3.12948 -0.00007 -0.00081 -0.00193 -0.00274 -3.13222 D28 -0.00638 -0.00000 -0.00008 0.00009 0.00001 -0.00637 D29 3.14108 -0.00002 0.00039 -0.00068 -0.00029 3.14079 D30 -0.88407 0.00011 -0.00200 0.00032 -0.00168 -0.88575 D31 1.28589 0.00002 -0.00169 -0.00129 -0.00297 1.28291 D32 -2.95395 0.00006 -0.00158 -0.00066 -0.00223 -2.95619 D33 -2.94960 0.00008 -0.00155 0.00002 -0.00153 -2.95113 D34 -0.77965 -0.00001 -0.00123 -0.00159 -0.00282 -0.78247 D35 1.26370 0.00003 -0.00113 -0.00096 -0.00208 1.26161 D36 1.21162 -0.00005 -0.00263 -0.00063 -0.00326 1.20836 D37 -2.90161 -0.00014 -0.00232 -0.00223 -0.00455 -2.90616 D38 -0.85827 -0.00010 -0.00221 -0.00160 -0.00381 -0.86208 D39 1.22475 0.00003 -0.00140 0.00040 -0.00101 1.22374 D40 -0.85813 -0.00004 -0.00087 -0.00061 -0.00148 -0.85961 D41 -2.95888 -0.00000 -0.00069 -0.00048 -0.00116 -2.96004 D42 -3.00915 -0.00000 -0.00176 -0.00008 -0.00185 -3.01100 D43 1.19116 -0.00007 -0.00123 -0.00109 -0.00232 1.18884 D44 -0.90959 -0.00003 -0.00105 -0.00096 -0.00201 -0.91159 D45 -0.89919 0.00008 -0.00090 0.00021 -0.00069 -0.89988 D46 -2.98207 0.00001 -0.00036 -0.00080 -0.00116 -2.98323 D47 1.20037 0.00005 -0.00018 -0.00066 -0.00085 1.19953 D48 -3.05900 -0.00006 0.00085 -0.00112 -0.00027 -3.05928 D49 0.08861 -0.00006 0.00101 -0.00182 -0.00081 0.08779 D50 1.16681 -0.00004 0.00157 -0.00061 0.00096 1.16777 D51 -1.96876 -0.00005 0.00173 -0.00131 0.00042 -1.96834 D52 -0.95601 0.00008 0.00019 0.00025 0.00044 -0.95557 D53 2.19160 0.00007 0.00035 -0.00045 -0.00010 2.19150 D54 1.11784 0.00001 0.00050 -0.00141 -0.00091 1.11693 D55 -0.98313 -0.00002 0.00034 -0.00187 -0.00153 -0.98466 D56 -3.07390 -0.00001 0.00050 -0.00167 -0.00117 -3.07507 D57 -1.06503 -0.00002 -0.00030 -0.00030 -0.00060 -1.06563 D58 3.11718 -0.00005 -0.00046 -0.00076 -0.00122 3.11596 D59 1.02642 -0.00003 -0.00030 -0.00056 -0.00086 1.02556 D60 -3.12362 0.00004 0.00021 -0.00022 -0.00000 -3.12363 D61 1.05859 0.00001 0.00005 -0.00067 -0.00062 1.05797 D62 -1.03218 0.00003 0.00022 -0.00048 -0.00026 -1.03244 D63 1.84923 0.00000 -0.00066 -0.00120 -0.00186 1.84737 D64 -1.28113 0.00006 -0.00348 0.00402 0.00054 -1.28059 D65 -2.25693 -0.00003 -0.00037 -0.00246 -0.00283 -2.25976 D66 0.89589 0.00003 -0.00318 0.00276 -0.00043 0.89547 D67 -0.18209 -0.00005 -0.00090 -0.00228 -0.00318 -0.18528 D68 2.97073 0.00000 -0.00372 0.00293 -0.00078 2.96995 D69 0.00365 0.00002 0.00029 0.00049 0.00078 0.00443 D70 3.14084 0.00001 0.00005 0.00031 0.00037 3.14120 D71 3.13949 0.00002 0.00014 0.00115 0.00129 3.14078 D72 -0.00650 0.00002 -0.00010 0.00097 0.00088 -0.00562 D73 3.14102 -0.00001 -0.00006 -0.00021 -0.00027 3.14075 D74 0.00763 -0.00002 0.00004 -0.00049 -0.00045 0.00717 D75 0.00505 -0.00001 0.00009 -0.00087 -0.00078 0.00427 D76 -3.12834 -0.00002 0.00019 -0.00115 -0.00096 -3.12930 D77 3.14055 -0.00001 -0.00019 -0.00059 -0.00078 3.13977 D78 0.00116 -0.00001 -0.00013 -0.00045 -0.00058 0.00058 D79 0.00325 -0.00001 0.00004 -0.00041 -0.00037 0.00287 D80 -3.13614 -0.00001 0.00010 -0.00028 -0.00018 -3.13631 D81 -0.00058 0.00000 -0.00003 0.00023 0.00020 -0.00037 D82 3.14098 0.00000 0.00000 0.00011 0.00011 3.14109 D83 3.13267 0.00001 -0.00013 0.00051 0.00039 3.13305 D84 -0.00896 0.00001 -0.00010 0.00040 0.00030 -0.00867 D85 0.00791 -0.00010 0.00164 -0.00399 -0.00235 0.00556 D86 -3.13235 0.00001 0.00034 0.00064 0.00098 -3.13137 D87 3.13655 -0.00006 0.00104 -0.00249 -0.00145 3.13510 D88 -0.00371 0.00005 -0.00027 0.00214 0.00187 -0.00184 D89 -2.99441 0.00009 0.00182 0.00563 0.00745 -2.98696 D90 0.15100 0.00008 0.00185 0.00515 0.00700 0.15800 D91 0.16066 0.00005 0.00245 0.00407 0.00652 0.16718 D92 -2.97711 0.00004 0.00248 0.00359 0.00607 -2.97104 D93 -3.14090 -0.00000 0.00008 0.00004 0.00012 -3.14077 D94 0.00174 -0.00001 0.00003 -0.00030 -0.00027 0.00147 D95 -0.00152 -0.00000 0.00002 -0.00009 -0.00008 -0.00160 D96 3.14111 -0.00001 -0.00003 -0.00044 -0.00047 3.14064 D97 3.13964 0.00000 -0.00009 0.00004 -0.00005 3.13959 D98 -0.00300 0.00001 -0.00003 0.00039 0.00035 -0.00265 D99 -0.00191 0.00000 -0.00011 0.00015 0.00004 -0.00187 D100 3.13863 0.00001 -0.00006 0.00050 0.00044 3.13907 D101 -3.13152 0.00000 0.00014 -0.00000 0.00014 -3.13138 D102 0.02144 0.00001 0.00026 0.00029 0.00055 0.02199 D103 0.00629 0.00001 0.00011 0.00048 0.00059 0.00688 D104 -3.12393 0.00002 0.00023 0.00077 0.00100 -3.12293 D105 3.13241 0.00000 -0.00013 0.00007 -0.00005 3.13235 D106 -0.00715 -0.00000 -0.00014 -0.00011 -0.00025 -0.00739 D107 -0.00549 -0.00001 -0.00010 -0.00039 -0.00050 -0.00598 D108 3.13815 -0.00001 -0.00011 -0.00058 -0.00069 3.13745 D109 -0.00294 -0.00001 -0.00005 -0.00025 -0.00030 -0.00324 D110 -3.13905 -0.00000 0.00002 -0.00001 0.00001 -3.13904 D111 3.12745 -0.00001 -0.00017 -0.00053 -0.00071 3.12675 D112 -0.00865 -0.00001 -0.00010 -0.00030 -0.00040 -0.00905 D113 0.00136 0.00000 0.00003 0.00008 0.00011 0.00148 D114 -3.13923 0.00000 0.00002 0.00007 0.00009 -3.13914 D115 3.14088 0.00001 0.00004 0.00027 0.00031 3.14120 D116 0.00030 0.00001 0.00003 0.00026 0.00029 0.00059 D117 -0.00130 -0.00000 -0.00002 -0.00007 -0.00009 -0.00140 D118 -3.14106 0.00000 0.00002 0.00007 0.00009 -3.14097 D119 3.13484 -0.00001 -0.00009 -0.00031 -0.00040 3.13444 D120 -0.00492 -0.00000 -0.00005 -0.00016 -0.00021 -0.00513 D121 0.00209 0.00000 0.00003 0.00015 0.00018 0.00227 D122 -3.14135 0.00000 -0.00001 0.00001 -0.00000 -3.14135 D123 -3.14050 0.00000 0.00004 0.00016 0.00021 -3.14030 D124 -0.00075 -0.00000 -0.00000 0.00002 0.00002 -0.00073 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.029261 0.001800 NO RMS Displacement 0.006482 0.001200 NO Predicted change in Energy=-5.326925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712437 -1.641497 2.587534 2 9 0 -3.541767 -1.007585 1.777671 3 9 0 -7.032783 -1.016351 -1.358116 4 8 0 -0.846021 0.266992 -1.299473 5 7 0 -2.113051 2.023128 0.732648 6 7 0 1.560597 -1.075106 0.227093 7 7 0 -1.847724 2.763139 -0.377092 8 7 0 -3.621514 3.615842 0.730207 9 7 0 8.673387 0.916633 -1.644126 10 6 0 -1.531460 -0.218224 -0.161455 11 6 0 -0.878344 -1.590897 0.222586 12 6 0 -1.364801 0.804247 0.996126 13 6 0 -3.022064 -0.436089 -0.476378 14 6 0 -0.789664 -2.526051 -0.993099 15 6 0 0.479424 -1.412197 0.852236 16 6 0 -3.953131 -0.818187 0.487620 17 6 0 -3.514695 -0.262222 -1.772701 18 6 0 2.651240 -0.966070 1.068568 19 6 0 -5.297926 -1.019683 0.229018 20 6 0 -4.857520 -0.453200 -2.087064 21 6 0 -3.181113 2.544946 1.369311 22 6 0 2.377777 -1.233005 2.387077 23 6 0 -5.725710 -0.828117 -1.075234 24 6 0 3.953140 -0.575050 0.501944 25 6 0 -2.778862 3.705032 -0.330458 26 6 0 5.134151 -0.622416 1.259592 27 6 0 4.026701 -0.137583 -0.829992 28 6 0 6.348579 -0.238991 0.712692 29 6 0 5.238152 0.247113 -1.385889 30 6 0 6.410631 0.201098 -0.618430 31 6 0 7.661470 0.596604 -1.186094 32 1 0 -1.530782 -2.043327 0.972872 33 1 0 -0.307599 1.055339 1.082416 34 1 0 -1.715704 0.398682 1.941981 35 1 0 -0.127958 -2.099193 -1.744968 36 1 0 -1.777333 -2.675940 -1.433336 37 1 0 -0.394927 -3.496909 -0.686871 38 1 0 -1.008170 1.224592 -1.365430 39 1 0 -2.815864 0.022975 -2.547220 40 1 0 -5.981314 -1.311600 1.014515 41 1 0 -5.230438 -0.315906 -3.093539 42 1 0 -3.587567 2.119722 2.274043 43 1 0 3.045165 -1.209330 3.233575 44 1 0 -2.844415 4.477214 -1.081350 45 1 0 5.112154 -0.971925 2.284628 46 1 0 3.119577 -0.103142 -1.418911 47 1 0 7.253641 -0.281934 1.305903 48 1 0 5.283598 0.585248 -2.413853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.376754 0.000000 3 F 8.714780 4.692594 0.000000 4 O 4.602167 4.284906 6.318737 0.000000 5 N 4.985325 3.509776 6.149268 2.969663 0.000000 6 N 2.571353 5.333195 8.738565 3.150149 4.832218 7 N 5.894426 4.661668 6.490901 2.843404 1.359977 8 N 7.062040 4.741268 6.120054 4.799766 2.193673 9 N 9.371644 12.830483 15.827255 9.547771 11.100479 10 C 3.823312 2.902523 5.686261 1.414336 2.482202 11 C 2.850635 3.138847 6.380113 2.401970 3.853030 12 C 3.581782 2.938151 6.401801 2.414032 1.454294 13 C 4.978660 2.382738 4.147293 2.430426 2.887178 14 C 3.982421 4.190105 6.433426 2.810361 5.042280 15 C 1.765823 4.146097 7.840639 3.034193 4.305425 16 C 5.182181 1.367232 3.595869 3.745057 3.393966 17 C 6.227575 3.627870 3.621814 2.761491 3.669360 18 C 2.553902 6.233609 9.983568 4.399874 5.634414 19 C 6.486425 2.341488 2.351327 4.879680 4.433482 20 C 7.368061 4.120040 2.362261 4.151036 4.649202 21 C 5.845520 3.594066 5.912449 4.214752 1.348477 22 C 1.726386 5.955098 10.130748 5.121866 5.788530 23 C 7.451656 3.597344 1.350517 5.006088 4.944627 24 C 3.998644 7.614999 11.151013 5.194813 6.603214 25 C 7.020628 5.218716 6.437654 4.061402 2.098166 26 C 4.727950 8.699903 12.451581 6.565235 7.732950 27 C 4.992553 8.052237 11.106906 4.911977 6.693809 28 C 6.103127 9.977167 13.562942 7.487796 8.758811 29 C 6.311658 9.416441 12.335841 6.084819 7.853828 30 C 6.792848 10.307883 13.518680 7.288838 8.820338 31 C 8.218177 11.699139 14.783515 8.514629 10.062694 32 H 2.792961 2.400942 6.063019 3.312103 4.114948 33 H 3.252504 3.898574 7.448235 2.566083 2.078127 34 H 3.236501 2.310648 6.415941 3.358678 2.063782 35 H 4.436927 5.025404 6.999915 2.512551 5.203144 36 H 4.841117 4.025817 5.511774 3.089678 5.185116 37 H 3.923077 4.708853 7.117926 3.840015 5.952965 38 H 5.176957 4.613114 6.427896 0.973469 2.502070 39 H 6.448649 4.504850 4.502952 2.344504 3.905392 40 H 6.884004 2.574144 2.611923 5.849592 5.115008 41 H 8.327637 5.201800 2.598224 4.773003 5.461582 42 H 5.721458 3.166786 5.907373 4.870185 2.135281 43 H 2.458813 6.748928 11.076367 6.153810 6.581080 44 H 7.971859 6.224414 6.913631 4.665525 3.138155 45 H 4.460671 8.668830 12.679552 7.062615 7.973868 46 H 4.920616 7.443766 10.193531 3.984624 6.044057 47 H 6.802819 10.830049 14.551229 8.526067 9.663170 48 H 7.132165 9.899144 12.464868 6.238217 8.165683 6 7 8 9 10 6 N 0.000000 7 N 5.168541 0.000000 8 N 7.008023 2.258217 0.000000 9 N 7.619729 10.756800 12.809675 0.000000 10 C 3.232032 3.005835 4.456842 10.374252 0.000000 11 C 2.492889 4.500771 5.907012 10.050268 1.567890 12 C 3.561085 2.440533 3.615043 10.380211 1.553452 13 C 4.680170 3.409397 4.270050 11.831190 1.539007 14 C 3.019575 5.429041 6.979399 10.090849 2.562803 15 C 1.293587 4.935615 6.489511 8.876728 2.548881 16 C 5.525855 4.243390 4.453025 12.922186 2.577934 17 C 5.515300 3.725496 4.616853 12.245634 2.555635 18 C 1.381837 6.019769 7.775336 6.868008 4.423484 19 C 6.858747 5.155677 4.954759 14.228688 3.870539 20 C 6.850862 4.725220 5.101159 13.607280 3.850436 21 C 6.073982 2.208044 1.322582 12.339424 3.563665 22 C 2.314788 6.439306 7.889742 7.778576 4.775660 23 C 7.405897 5.331350 5.237941 14.515570 4.335746 24 C 2.459647 6.750277 8.659738 5.395504 5.536087 25 C 6.480084 1.325275 1.357581 11.859802 4.120256 26 C 3.747169 7.930152 9.741907 4.829746 6.827380 27 C 2.842191 6.567205 8.661271 4.833826 5.598804 28 C 4.884636 8.796579 10.689378 3.506393 7.928403 29 C 4.227811 7.586679 9.711842 3.509385 6.895174 30 C 5.085906 8.650014 10.682848 2.585364 7.966271 31 C 6.481695 9.786375 11.836120 1.155935 9.285677 32 H 3.324193 5.002496 6.037900 10.942354 2.148883 33 H 2.959819 2.723735 4.202649 9.386766 2.160326 34 H 3.980834 3.314542 3.930728 11.002802 2.199764 35 H 2.790877 5.335818 7.140942 9.304249 2.831144 36 H 4.057273 5.541135 6.904233 11.052988 2.778220 37 H 3.244153 6.433877 7.937896 10.130647 3.509636 38 H 3.797803 2.012160 4.115742 9.690462 1.950669 39 H 5.296792 3.627016 4.929431 11.559286 2.720247 40 H 7.586592 5.968805 5.470756 15.059669 4.730706 41 H 7.597442 5.319995 5.715620 14.033399 4.721133 42 H 6.395351 3.235669 2.150106 12.927895 3.952874 43 H 3.355726 7.263456 8.601962 7.745229 5.783944 44 H 7.207247 2.104144 2.151182 12.068729 4.961572 45 H 4.105807 8.335188 9.987031 5.628867 7.119620 46 H 2.466670 5.828811 7.993238 5.651147 4.819396 47 H 5.848393 9.743705 11.566896 3.486390 8.907030 48 H 4.857171 7.729641 9.918197 3.491842 7.222456 11 12 13 14 15 11 C 0.000000 12 C 2.563536 0.000000 13 C 2.533311 2.540319 0.000000 14 C 1.536316 3.921566 3.101379 0.000000 15 C 1.507292 2.886952 3.870196 2.501304 0.000000 16 C 3.181451 3.096824 1.393620 3.888039 4.487018 17 C 3.563269 3.664123 1.397629 3.627463 4.915864 18 C 3.682942 4.389516 5.903737 4.303932 2.227692 19 C 4.456347 4.402800 2.453103 4.907865 5.824108 20 C 4.739480 4.825590 2.442028 4.694776 6.167830 21 C 4.870618 2.543284 3.509762 6.083997 5.415337 22 C 3.926249 4.482413 6.163824 4.809391 2.447772 23 C 5.075738 5.096339 2.796787 5.220562 6.523801 24 C 4.945021 5.516083 7.044849 5.341887 3.590296 25 C 5.653732 3.489119 4.150822 6.574374 6.180714 26 C 6.177657 6.658916 8.340992 6.617404 4.738795 27 C 5.222980 5.769753 7.063939 5.378546 4.127675 28 C 7.368600 7.788768 9.447840 7.687319 5.986891 29 C 6.586122 7.041546 8.338173 6.646750 5.514345 30 C 7.552994 7.964165 9.455259 7.708565 6.320189 31 C 8.927372 9.288637 10.756768 9.011653 7.731226 32 H 1.092381 2.852502 2.628205 2.155765 2.110405 33 H 2.840356 1.090032 3.467350 4.167313 2.600215 34 H 2.759695 1.087317 2.872608 4.245741 3.047198 35 H 2.166267 4.180112 3.570866 1.088746 2.754332 36 H 2.174299 4.264289 2.735335 1.091680 3.451643 37 H 2.166491 4.719435 4.039155 1.091860 2.734843 38 H 3.235063 2.425041 2.757543 3.775407 3.752817 39 H 3.745716 3.907847 2.131113 3.608089 4.947216 40 H 5.171601 5.078320 3.427308 5.697248 6.463558 41 H 5.618096 5.737878 3.426499 5.386748 7.026629 42 H 5.031606 2.881707 3.796943 6.331326 5.571032 43 H 4.960401 5.339332 7.153525 5.857000 3.506417 44 H 6.510580 4.471672 4.953594 7.299007 7.033621 45 H 6.365627 6.838564 8.606728 6.927500 4.869062 46 H 4.570700 5.173529 6.222457 4.618871 3.720502 47 H 8.307595 8.692139 10.430263 8.661191 6.882828 48 H 7.046698 7.475100 8.589584 6.970167 6.143062 16 17 18 19 20 16 C 0.000000 17 C 2.368623 0.000000 18 C 6.631522 6.825464 0.000000 19 C 1.384178 2.785774 7.993557 0.000000 20 C 2.753204 1.392291 8.161037 2.424685 0.000000 21 C 3.561468 4.226548 6.814252 4.299737 4.872960 22 C 6.622718 7.277870 1.372771 7.976160 8.542573 23 C 2.363186 2.386479 8.648017 1.385918 1.384961 24 C 7.910022 7.812838 1.472720 9.265766 9.183983 25 C 4.744225 4.284929 7.298115 5.383458 4.969645 26 C 9.122114 9.172081 2.513849 10.490383 10.538607 27 C 8.116467 7.601111 2.486526 9.425936 8.978264 28 C 10.320433 10.171621 3.784918 11.682658 11.552539 29 C 9.440581 8.776182 3.766734 10.734134 10.144194 30 C 10.472337 10.002955 4.282670 11.802490 11.382276 31 C 11.819556 11.224453 5.712080 13.136243 12.595195 32 H 2.757573 3.827063 4.319600 3.973982 4.791544 33 H 4.141713 4.491450 3.583436 5.471505 5.746570 34 H 2.932919 4.179955 4.657853 4.216434 5.179760 35 H 4.610571 3.852949 4.113866 5.638309 5.019470 36 H 3.446072 2.993264 5.366138 4.230979 3.854281 37 H 4.606060 4.623329 4.331957 5.569102 5.580272 38 H 4.034791 2.942644 4.910665 5.097160 4.260661 39 H 3.348310 1.081472 6.628828 3.867203 2.146356 40 H 2.152812 3.867037 8.639635 1.081314 3.408748 41 H 3.835166 2.165934 8.936817 3.396946 1.082086 42 H 3.457782 4.696286 7.063851 4.118655 5.220341 43 H 7.527908 8.306117 2.213957 8.869639 9.556849 44 H 5.633133 4.836269 8.028307 6.160573 5.419689 45 H 9.242957 9.559713 2.744983 10.611200 10.898401 46 H 7.359982 6.645603 2.674235 8.626127 8.012680 47 H 11.249395 11.199787 4.659020 12.619262 12.578623 48 H 9.782910 8.862236 4.632834 11.024029 10.199384 21 22 23 24 25 21 C 0.000000 22 C 6.797796 0.000000 23 C 4.881426 8.821452 0.000000 24 C 7.834812 2.543305 9.809774 0.000000 25 C 2.096859 7.639381 5.457842 8.020714 0.000000 26 C 8.898755 3.040006 11.109919 1.403945 9.158103 27 C 7.999093 3.777357 9.779903 1.403866 7.831406 28 C 9.949698 4.422544 12.220155 2.428060 9.997683 29 C 9.151786 4.960621 11.020839 2.427163 8.794524 30 C 10.072055 5.230070 12.188467 2.810143 9.839069 31 C 11.308747 6.635694 13.463235 4.239570 10.926801 32 H 4.892137 4.234788 4.823784 5.696579 6.024948 33 H 3.249358 3.761636 6.128522 4.598806 3.888988 34 H 2.661170 4.429120 5.166117 5.929389 4.150450 35 H 6.370912 4.909458 5.779187 4.901734 6.535837 36 H 6.089588 5.826023 4.374056 6.402919 6.552572 37 H 6.963815 4.718294 5.974154 5.371800 7.594612 38 H 3.734143 5.620119 5.152961 5.598250 3.218556 39 H 4.672575 7.273147 3.370208 7.448118 4.298017 40 H 4.779116 8.471393 2.160125 9.974899 6.101741 41 H 5.683417 9.421420 2.140377 9.865737 5.460108 42 H 1.079148 6.843894 4.947632 8.201487 3.154462 43 H 7.505772 1.078206 9.779540 2.947633 8.412644 44 H 3.138911 8.479851 6.037254 8.616203 1.079074 45 H 9.054527 2.748722 11.347626 2.163049 9.538382 46 H 7.381412 4.038861 8.881599 2.146441 7.104823 47 H 10.811076 5.084046 13.207258 3.409629 10.919006 48 H 9.476501 5.899048 11.180087 3.408560 8.892517 26 27 28 29 30 26 C 0.000000 27 C 2.414098 0.000000 28 C 1.385983 2.789493 0.000000 29 C 2.786659 1.387308 2.423507 0.000000 30 C 2.415480 2.417144 1.403358 1.402076 0.000000 31 C 3.722195 3.725236 2.455054 2.456529 1.429429 32 H 6.820743 6.145551 8.087499 7.525180 8.404506 33 H 5.697271 4.885338 6.790927 6.123815 6.982637 34 H 6.959081 6.398956 8.182325 7.710629 8.522445 35 H 6.236830 4.684687 7.172585 5.867642 7.022363 36 H 7.696586 6.363497 8.750691 7.600231 8.716890 37 H 6.528563 5.554849 7.618903 6.799846 7.745680 38 H 6.930389 5.243296 7.783471 6.322375 7.526232 39 H 8.838048 7.056582 9.730502 8.140399 9.427628 40 H 11.139506 10.244066 12.380139 11.578771 12.590276 41 H 11.245817 9.531530 12.188803 10.621884 11.912512 42 H 9.198739 8.526872 10.330941 9.736276 10.583548 43 H 2.933418 4.315626 4.267195 5.316941 5.305997 44 H 9.754166 8.280808 10.486768 9.127672 10.205653 45 H 1.083207 3.402233 2.130005 3.869705 3.389656 46 H 3.391538 1.082075 3.871516 2.147587 3.400643 47 H 2.147163 3.872469 1.082996 3.404090 2.155699 48 H 3.869753 2.147298 3.404238 1.083103 2.154372 31 32 33 34 35 31 C 0.000000 32 H 9.804482 0.000000 33 H 8.298351 3.333153 0.000000 34 H 9.887134 2.633776 1.775616 0.000000 35 H 8.261650 3.059034 4.239981 4.727992 0.000000 36 H 9.993081 2.500165 4.734085 4.566165 1.774877 37 H 9.050503 2.481494 4.884768 4.881695 1.773260 38 H 8.694205 4.052170 2.551744 3.481624 3.459245 39 H 10.580938 4.279262 4.531161 4.637287 3.517392 40 H 13.950250 4.510475 6.148012 4.688356 6.518959 41 H 13.064161 5.762563 6.599489 6.182269 5.570822 42 H 11.867320 4.822280 3.648435 2.564393 6.776473 43 H 6.641171 5.171617 4.582274 5.188429 5.970466 44 H 11.200167 6.961531 4.777714 5.200860 7.146234 45 H 4.583144 6.855450 5.910062 6.972489 6.705754 46 H 4.601374 5.577704 4.398209 5.909938 3.825835 47 H 2.673612 8.965461 7.681835 9.017593 8.191352 48 H 2.676153 8.050782 6.611078 8.246109 6.077711 36 37 38 39 40 36 H 0.000000 37 H 1.772638 0.000000 38 H 3.976226 4.809270 0.000000 39 H 3.098939 4.659551 2.471491 0.000000 40 H 5.052411 6.235223 6.068655 4.948446 0.000000 41 H 4.499996 6.268412 4.815292 2.498694 4.293173 42 H 6.326134 7.106792 4.549759 5.313798 4.369257 43 H 6.869315 5.695362 6.595783 8.323931 9.295806 44 H 7.240868 8.351182 3.745937 4.689332 6.909642 45 H 8.011987 6.747836 7.456941 9.337561 11.171104 46 H 5.531656 4.940169 4.336362 6.043049 9.497797 47 H 9.736179 8.532749 8.812671 10.785845 13.278145 48 H 7.839228 7.203618 6.410483 8.120051 11.926859 41 42 43 44 45 41 H 0.000000 42 H 6.119007 0.000000 43 H 10.455438 7.483076 0.000000 44 H 5.719791 4.167578 9.254324 0.000000 45 H 11.675797 9.232742 2.286767 10.214201 0.000000 46 H 8.518943 7.972754 4.782762 7.527470 4.294338 47 H 13.236633 11.146167 4.720938 11.415743 2.453560 48 H 10.574450 10.150297 6.334393 9.109751 4.952767 46 47 48 46 H 0.000000 47 H 4.954499 0.000000 48 H 2.479270 4.297634 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820362 0.0621261 0.0595599 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8555420232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.7971623748 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.19D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.000146 0.000463 -0.000748 Rot= 1.000000 0.000231 0.000024 -0.000026 Ang= 0.03 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86155050 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037191 -0.000079365 -0.000009086 2 9 0.000032145 -0.000001694 -0.000045875 3 9 -0.000006101 -0.000014883 0.000003474 4 8 -0.000115838 0.000098808 -0.000072147 5 7 0.000079638 -0.000048317 -0.000008310 6 7 0.000070720 -0.000092231 0.000053462 7 7 -0.000030373 0.000024800 -0.000063157 8 7 0.000008637 -0.000008426 0.000084937 9 7 0.000001851 -0.000004789 0.000019046 10 6 -0.000038100 0.000088522 0.000029138 11 6 -0.000036126 0.000185803 0.000164157 12 6 0.000023945 -0.000131258 -0.000123634 13 6 0.000045436 0.000009260 0.000095954 14 6 -0.000000694 -0.000080528 -0.000021444 15 6 -0.000027407 0.000097346 -0.000099876 16 6 0.000012151 0.000012101 0.000018800 17 6 -0.000025176 0.000006114 -0.000095372 18 6 -0.000055184 0.000005260 -0.000040111 19 6 0.000000955 -0.000004897 -0.000022757 20 6 -0.000033797 -0.000014585 0.000020161 21 6 -0.000065036 0.000018167 -0.000045737 22 6 0.000019274 0.000050692 0.000032026 23 6 0.000005851 0.000015744 0.000002738 24 6 0.000020433 -0.000000904 -0.000011172 25 6 0.000035088 -0.000047828 0.000011908 26 6 0.000003629 -0.000032453 0.000020461 27 6 -0.000017288 0.000030105 0.000043969 28 6 0.000004111 0.000014503 -0.000010450 29 6 -0.000004187 0.000005349 -0.000012072 30 6 0.000015115 -0.000009833 0.000026332 31 6 -0.000021309 0.000005875 -0.000033304 32 1 -0.000027749 -0.000004431 0.000006454 33 1 -0.000002189 0.000038064 0.000023038 34 1 -0.000013423 -0.000044784 -0.000015385 35 1 0.000007196 0.000003422 0.000026762 36 1 0.000010528 -0.000036510 -0.000011435 37 1 0.000008258 -0.000030590 -0.000023651 38 1 0.000116763 -0.000026373 0.000060331 39 1 -0.000023073 -0.000011102 0.000042778 40 1 0.000003371 0.000003411 -0.000005097 41 1 0.000013425 0.000005759 0.000003537 42 1 -0.000016020 0.000011642 -0.000008705 43 1 -0.000007738 0.000033974 0.000015946 44 1 0.000005411 -0.000002710 -0.000003476 45 1 -0.000009322 -0.000024615 -0.000009447 46 1 -0.000006572 -0.000009970 -0.000015245 47 1 0.000001633 -0.000003276 0.000001994 48 1 -0.000000054 0.000001633 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185803 RMS 0.000045322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232108 RMS 0.000034305 Search for a local minimum. Step number 8 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.08D-06 DEPred=-5.33D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.6425D-01 7.2638D-02 Trust test= 9.53D-01 RLast= 2.42D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00243 0.00257 0.00280 0.00635 0.00691 Eigenvalues --- 0.00864 0.01046 0.01276 0.01332 0.01489 Eigenvalues --- 0.01695 0.01699 0.01712 0.01755 0.01832 Eigenvalues --- 0.02035 0.02053 0.02112 0.02117 0.02128 Eigenvalues --- 0.02133 0.02154 0.02156 0.02166 0.02179 Eigenvalues --- 0.02186 0.02194 0.02227 0.02238 0.02279 Eigenvalues --- 0.02284 0.02287 0.02373 0.02413 0.02466 Eigenvalues --- 0.02565 0.03017 0.03996 0.04044 0.04795 Eigenvalues --- 0.04873 0.05421 0.05562 0.05638 0.05671 Eigenvalues --- 0.05839 0.06645 0.08213 0.09362 0.13305 Eigenvalues --- 0.15480 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16034 0.16087 0.16314 0.16503 Eigenvalues --- 0.17998 0.18691 0.20533 0.22000 0.22409 Eigenvalues --- 0.22893 0.22969 0.23230 0.23513 0.23799 Eigenvalues --- 0.24026 0.24382 0.24708 0.24740 0.24969 Eigenvalues --- 0.25000 0.25000 0.25005 0.25011 0.25264 Eigenvalues --- 0.26392 0.26793 0.27792 0.28479 0.28709 Eigenvalues --- 0.30661 0.31834 0.32519 0.34297 0.34559 Eigenvalues --- 0.34633 0.34771 0.34942 0.35074 0.35291 Eigenvalues --- 0.35602 0.35623 0.35638 0.35692 0.35722 Eigenvalues --- 0.35759 0.35797 0.36099 0.36104 0.36232 Eigenvalues --- 0.36380 0.40246 0.41032 0.41402 0.42115 Eigenvalues --- 0.42941 0.43419 0.45025 0.45054 0.45129 Eigenvalues --- 0.46409 0.46747 0.46959 0.47249 0.47568 Eigenvalues --- 0.47918 0.48196 0.48531 0.49426 0.50612 Eigenvalues --- 0.51564 0.53481 0.54134 0.54893 0.57625 Eigenvalues --- 0.61027 0.65872 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.00369312D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30494 0.03276 -0.26538 -0.03151 -0.14974 RFO-DIIS coefs: 0.01192 0.04075 0.05628 Iteration 1 RMS(Cart)= 0.00439284 RMS(Int)= 0.00001042 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33692 0.00003 0.00016 -0.00002 0.00014 3.33706 R2 3.26240 -0.00002 -0.00037 0.00017 -0.00020 3.26220 R3 2.58369 -0.00003 -0.00003 -0.00004 -0.00006 2.58363 R4 2.55211 0.00001 -0.00004 0.00003 -0.00001 2.55210 R5 2.67271 0.00003 0.00016 -0.00019 -0.00003 2.67268 R6 1.83959 -0.00005 0.00037 -0.00036 0.00001 1.83960 R7 2.56998 0.00002 0.00034 -0.00010 0.00023 2.57022 R8 2.74822 -0.00005 0.00046 -0.00034 0.00012 2.74833 R9 2.54825 0.00004 0.00028 -0.00007 0.00020 2.54845 R10 2.44453 -0.00001 0.00015 -0.00011 0.00004 2.44456 R11 2.61129 -0.00003 -0.00013 -0.00000 -0.00013 2.61116 R12 2.50441 -0.00003 -0.00011 0.00000 -0.00010 2.50431 R13 2.49932 -0.00006 -0.00020 0.00003 -0.00018 2.49914 R14 2.56546 0.00003 -0.00016 0.00015 -0.00000 2.56545 R15 2.18440 -0.00001 0.00002 -0.00002 -0.00000 2.18440 R16 2.96288 -0.00000 0.00039 -0.00046 -0.00007 2.96281 R17 2.93560 -0.00023 0.00010 -0.00082 -0.00073 2.93487 R18 2.90830 -0.00003 -0.00003 -0.00044 -0.00047 2.90783 R19 2.90322 0.00011 -0.00002 0.00028 0.00025 2.90347 R20 2.84837 0.00001 0.00063 -0.00052 0.00011 2.84848 R21 2.06430 0.00002 0.00017 -0.00013 0.00004 2.06434 R22 2.05986 0.00001 0.00012 -0.00002 0.00010 2.05997 R23 2.05473 0.00001 0.00019 -0.00014 0.00005 2.05478 R24 2.63356 -0.00006 0.00007 -0.00010 -0.00002 2.63354 R25 2.64114 0.00006 0.00010 -0.00006 0.00004 2.64118 R26 2.05743 -0.00001 -0.00002 -0.00004 -0.00006 2.05737 R27 2.06298 0.00000 -0.00005 0.00005 0.00000 2.06298 R28 2.06332 0.00002 0.00006 0.00006 0.00011 2.06343 R29 2.61572 -0.00000 0.00007 -0.00007 -0.00001 2.61571 R30 2.63105 0.00002 0.00001 0.00001 0.00001 2.63106 R31 2.04369 -0.00005 0.00018 -0.00018 -0.00000 2.04368 R32 2.59416 -0.00000 -0.00011 0.00007 -0.00004 2.59412 R33 2.78304 -0.00002 0.00024 -0.00026 -0.00002 2.78302 R34 2.61901 -0.00002 0.00005 -0.00005 0.00000 2.61901 R35 2.04339 -0.00001 0.00008 -0.00008 0.00000 2.04339 R36 2.61720 -0.00001 0.00003 -0.00002 0.00001 2.61721 R37 2.04485 -0.00001 0.00004 -0.00006 -0.00001 2.04483 R38 2.03929 -0.00001 0.00005 -0.00005 -0.00000 2.03929 R39 2.03751 0.00001 -0.00002 0.00005 0.00002 2.03754 R40 2.65307 -0.00000 -0.00004 0.00001 -0.00003 2.65304 R41 2.65292 -0.00002 -0.00007 -0.00001 -0.00008 2.65284 R42 2.03915 -0.00000 0.00003 -0.00001 0.00002 2.03917 R43 2.61913 0.00001 0.00000 0.00001 0.00001 2.61914 R44 2.04697 -0.00000 0.00005 -0.00003 0.00002 2.04698 R45 2.62163 -0.00000 -0.00001 -0.00001 -0.00003 2.62160 R46 2.04483 0.00001 -0.00001 0.00005 0.00004 2.04486 R47 2.65196 0.00000 -0.00001 0.00001 0.00000 2.65197 R48 2.04657 0.00000 -0.00000 0.00001 0.00001 2.04658 R49 2.64954 0.00001 0.00002 0.00002 0.00003 2.64957 R50 2.04677 0.00000 0.00000 0.00001 0.00001 2.04677 R51 2.70123 -0.00001 0.00009 -0.00010 -0.00001 2.70122 A1 1.55325 0.00003 -0.00000 0.00008 0.00007 1.55333 A2 1.88733 0.00003 0.00088 -0.00065 0.00023 1.88756 A3 2.09845 0.00002 0.00029 -0.00005 0.00030 2.09876 A4 1.90628 -0.00001 -0.00021 0.00003 -0.00015 1.90613 A5 2.27353 -0.00001 -0.00040 0.00004 -0.00029 2.27324 A6 1.96703 0.00001 -0.00004 0.00001 -0.00004 1.96699 A7 1.79357 -0.00002 0.00001 -0.00001 -0.00001 1.79356 A8 1.79676 -0.00001 0.00014 -0.00012 0.00002 1.79678 A9 1.87084 0.00008 -0.00043 0.00079 0.00036 1.87120 A10 1.89841 -0.00001 0.00007 0.00021 0.00027 1.89868 A11 1.93190 0.00002 0.00000 -0.00016 -0.00015 1.93175 A12 1.92733 -0.00010 -0.00031 -0.00069 -0.00100 1.92633 A13 1.90672 -0.00000 -0.00025 0.00037 0.00012 1.90684 A14 1.92790 0.00001 0.00088 -0.00049 0.00039 1.92829 A15 1.94243 0.00010 -0.00039 0.00069 0.00030 1.94273 A16 1.95386 -0.00000 0.00198 -0.00137 0.00060 1.95446 A17 1.85672 -0.00004 0.00017 0.00008 0.00024 1.85696 A18 1.92914 -0.00007 -0.00108 0.00031 -0.00075 1.92839 A19 1.90272 -0.00001 -0.00016 0.00001 -0.00014 1.90258 A20 1.87570 0.00002 -0.00054 0.00028 -0.00026 1.87544 A21 1.94061 -0.00004 0.00096 -0.00059 0.00037 1.94098 A22 1.89683 -0.00002 0.00005 0.00000 0.00006 1.89689 A23 1.87987 0.00004 -0.00092 0.00064 -0.00028 1.87959 A24 1.89089 0.00006 -0.00111 0.00116 0.00005 1.89094 A25 1.94775 -0.00004 0.00094 -0.00116 -0.00022 1.94753 A26 1.90716 -0.00000 0.00007 -0.00004 0.00003 1.90719 A27 2.14641 -0.00013 0.00025 -0.00018 0.00008 2.14648 A28 2.11014 0.00014 -0.00017 0.00006 -0.00011 2.11003 A29 2.02662 -0.00001 -0.00009 0.00012 0.00003 2.02666 A30 1.92079 -0.00004 0.00081 -0.00084 -0.00002 1.92076 A31 1.92885 0.00005 0.00033 0.00007 0.00040 1.92925 A32 1.91790 0.00004 -0.00046 0.00054 0.00008 1.91799 A33 1.90203 0.00000 0.00008 0.00004 0.00012 1.90214 A34 1.89924 -0.00001 -0.00036 0.00006 -0.00029 1.89895 A35 1.89452 -0.00004 -0.00042 0.00012 -0.00030 1.89422 A36 1.98063 -0.00004 -0.00011 -0.00002 -0.00012 1.98051 A37 2.11062 -0.00006 -0.00036 0.00000 -0.00034 2.11028 A38 2.19186 0.00010 0.00045 0.00001 0.00047 2.19234 A39 2.08248 -0.00007 -0.00018 0.00010 -0.00009 2.08239 A40 2.03580 0.00004 0.00017 -0.00006 0.00012 2.03592 A41 2.16490 0.00002 0.00001 -0.00004 -0.00003 2.16487 A42 2.13213 -0.00001 0.00010 -0.00012 -0.00002 2.13211 A43 2.05930 -0.00001 -0.00000 -0.00013 -0.00013 2.05916 A44 2.09174 0.00002 -0.00010 0.00025 0.00015 2.09189 A45 1.99579 0.00003 0.00003 0.00012 0.00015 1.99594 A46 2.07645 0.00000 0.00015 -0.00006 0.00009 2.07654 A47 2.21088 -0.00003 -0.00019 -0.00005 -0.00024 2.21065 A48 2.04382 0.00001 0.00002 0.00001 0.00003 2.04385 A49 2.11484 -0.00000 -0.00003 0.00000 -0.00002 2.11482 A50 2.12453 -0.00000 0.00001 -0.00002 -0.00001 2.12452 A51 2.06778 0.00000 -0.00005 0.00004 -0.00001 2.06777 A52 2.12350 -0.00002 -0.00027 0.00006 -0.00020 2.12330 A53 2.09191 0.00001 0.00031 -0.00010 0.00021 2.09212 A54 1.92722 0.00001 0.00001 0.00007 0.00006 1.92728 A55 2.14322 0.00001 0.00044 -0.00019 0.00025 2.14347 A56 2.21275 -0.00002 -0.00045 0.00013 -0.00032 2.21243 A57 1.92804 -0.00003 0.00012 -0.00020 -0.00008 1.92796 A58 2.10729 0.00001 -0.00042 0.00029 -0.00014 2.10716 A59 2.24784 0.00002 0.00030 -0.00009 0.00022 2.24806 A60 2.06757 -0.00001 -0.00001 -0.00003 -0.00004 2.06752 A61 2.08450 0.00001 0.00000 0.00004 0.00004 2.08454 A62 2.13112 -0.00001 0.00001 -0.00001 0.00000 2.13112 A63 2.12592 -0.00001 -0.00013 -0.00001 -0.00014 2.12578 A64 2.08759 -0.00002 0.00019 -0.00016 0.00003 2.08762 A65 2.06967 0.00003 -0.00006 0.00017 0.00011 2.06978 A66 2.00083 0.00003 0.00005 0.00002 0.00007 2.00091 A67 2.12561 -0.00002 -0.00008 -0.00002 -0.00010 2.12550 A68 2.15673 -0.00001 0.00002 0.00000 0.00003 2.15676 A69 2.11158 -0.00002 0.00003 -0.00010 -0.00007 2.11151 A70 2.09957 -0.00001 -0.00011 0.00001 -0.00009 2.09948 A71 2.07198 0.00002 0.00007 0.00009 0.00016 2.07213 A72 2.10870 -0.00001 0.00004 -0.00008 -0.00004 2.10866 A73 2.07414 0.00001 -0.00005 0.00011 0.00006 2.07420 A74 2.10035 -0.00000 0.00001 -0.00003 -0.00002 2.10032 A75 2.09414 -0.00001 0.00006 -0.00006 -0.00001 2.09413 A76 2.10035 0.00000 -0.00003 0.00001 -0.00002 2.10034 A77 2.08867 0.00000 -0.00003 0.00005 0.00002 2.08870 A78 2.09648 -0.00001 0.00006 -0.00007 -0.00002 2.09647 A79 2.09846 0.00000 -0.00000 0.00001 0.00001 2.09846 A80 2.08825 0.00000 -0.00005 0.00006 0.00001 2.08826 A81 2.08577 0.00001 -0.00012 0.00014 0.00002 2.08579 A82 2.09688 0.00001 0.00006 -0.00004 0.00002 2.09690 A83 2.10054 -0.00002 0.00006 -0.00010 -0.00004 2.10049 A84 3.14070 -0.00004 0.00011 -0.00176 -0.00165 3.13906 A85 3.14113 -0.00000 -0.00001 -0.00009 -0.00010 3.14103 D1 0.00692 0.00004 0.00017 0.00149 0.00166 0.00859 D2 -3.12258 0.00001 -0.00228 0.00235 0.00006 -3.12252 D3 -0.00673 -0.00003 -0.00067 -0.00070 -0.00138 -0.00811 D4 3.13064 -0.00003 -0.00092 -0.00082 -0.00174 3.12890 D5 -2.79931 0.00012 0.00436 0.00148 0.00584 -2.79347 D6 -0.71525 0.00004 0.00379 0.00122 0.00501 -0.71025 D7 1.40592 0.00006 0.00493 0.00065 0.00557 1.41149 D8 3.05588 0.00001 -0.00171 0.00111 -0.00060 3.05528 D9 0.01015 0.00002 -0.00023 0.00101 0.00077 0.01092 D10 -1.03543 -0.00003 0.00093 -0.00182 -0.00088 -1.03631 D11 1.04437 0.00001 0.00017 -0.00074 -0.00057 1.04381 D12 3.10866 0.00002 -0.00023 -0.00043 -0.00065 3.10801 D13 1.98745 -0.00003 -0.00086 -0.00169 -0.00256 1.98489 D14 -2.21594 0.00001 -0.00162 -0.00062 -0.00224 -2.21818 D15 -0.15165 0.00002 -0.00202 -0.00031 -0.00233 -0.15398 D16 -0.01503 -0.00003 0.00024 -0.00128 -0.00104 -0.01607 D17 3.12969 -0.00001 0.00265 -0.00176 0.00089 3.13058 D18 -3.04804 -0.00003 0.00187 -0.00139 0.00047 -3.04757 D19 0.09668 -0.00000 0.00428 -0.00188 0.00240 0.09908 D20 -0.00506 -0.00003 0.00038 -0.00184 -0.00146 -0.00653 D21 3.12378 -0.00001 0.00299 -0.00275 0.00023 3.12401 D22 -0.00032 0.00001 -0.00093 0.00130 0.00037 0.00004 D23 -3.13086 0.00001 -0.00035 0.00077 0.00042 -3.13044 D24 -0.00231 -0.00001 0.00016 -0.00045 -0.00028 -0.00259 D25 3.13383 -0.00001 0.00007 -0.00035 -0.00028 3.13355 D26 0.01266 0.00002 -0.00013 0.00093 0.00081 0.01346 D27 -3.13222 0.00000 -0.00266 0.00144 -0.00122 -3.13344 D28 -0.00637 -0.00001 -0.00003 -0.00029 -0.00032 -0.00669 D29 3.14079 -0.00001 0.00007 -0.00039 -0.00032 3.14047 D30 -0.88575 -0.00001 -0.00119 0.00234 0.00115 -0.88460 D31 1.28291 -0.00002 -0.00140 0.00225 0.00084 1.28376 D32 -2.95619 -0.00003 -0.00089 0.00190 0.00101 -2.95518 D33 -2.95113 0.00001 -0.00085 0.00201 0.00116 -2.94997 D34 -0.78247 -0.00001 -0.00106 0.00192 0.00086 -0.78162 D35 1.26161 -0.00001 -0.00055 0.00157 0.00102 1.26263 D36 1.20836 0.00006 -0.00158 0.00282 0.00124 1.20960 D37 -2.90616 0.00005 -0.00179 0.00273 0.00093 -2.90523 D38 -0.86208 0.00005 -0.00128 0.00238 0.00110 -0.86098 D39 1.22374 -0.00000 -0.00087 -0.00022 -0.00109 1.22265 D40 -0.85961 0.00001 -0.00081 -0.00060 -0.00141 -0.86102 D41 -2.96004 -0.00001 -0.00074 -0.00060 -0.00135 -2.96139 D42 -3.01100 0.00003 -0.00154 0.00046 -0.00107 -3.01207 D43 1.18884 0.00004 -0.00147 0.00008 -0.00139 1.18745 D44 -0.91159 0.00003 -0.00141 0.00008 -0.00132 -0.91292 D45 -0.89988 -0.00003 -0.00148 0.00015 -0.00133 -0.90120 D46 -2.98323 -0.00002 -0.00141 -0.00023 -0.00164 -2.98487 D47 1.19953 -0.00003 -0.00135 -0.00023 -0.00158 1.19795 D48 -3.05928 0.00002 -0.00163 0.00061 -0.00102 -3.06029 D49 0.08779 0.00003 -0.00087 -0.00003 -0.00090 0.08689 D50 1.16777 -0.00009 -0.00095 -0.00049 -0.00144 1.16634 D51 -1.96834 -0.00008 -0.00019 -0.00113 -0.00133 -1.96967 D52 -0.95557 0.00003 -0.00096 0.00044 -0.00052 -0.95609 D53 2.19150 0.00004 -0.00021 -0.00020 -0.00041 2.19109 D54 1.11693 0.00001 0.00005 -0.00051 -0.00046 1.11648 D55 -0.98466 0.00000 -0.00079 -0.00006 -0.00085 -0.98550 D56 -3.07507 -0.00000 -0.00018 -0.00061 -0.00078 -3.07585 D57 -1.06563 -0.00001 -0.00144 0.00054 -0.00091 -1.06653 D58 3.11596 -0.00002 -0.00228 0.00098 -0.00129 3.11467 D59 1.02556 -0.00002 -0.00167 0.00044 -0.00123 1.02433 D60 -3.12363 0.00002 -0.00007 0.00000 -0.00006 -3.12369 D61 1.05797 0.00001 -0.00090 0.00045 -0.00045 1.05751 D62 -1.03244 -0.00000 -0.00029 -0.00010 -0.00039 -1.03283 D63 1.84737 -0.00002 0.00086 0.00082 0.00167 1.84904 D64 -1.28059 -0.00005 -0.00193 0.00179 -0.00013 -1.28072 D65 -2.25976 0.00006 0.00100 0.00095 0.00195 -2.25781 D66 0.89547 0.00003 -0.00179 0.00193 0.00014 0.89561 D67 -0.18528 0.00002 -0.00010 0.00131 0.00120 -0.18407 D68 2.96995 -0.00001 -0.00289 0.00229 -0.00060 2.96935 D69 0.00443 -0.00000 0.00084 -0.00034 0.00050 0.00492 D70 3.14120 0.00001 0.00104 -0.00043 0.00061 -3.14138 D71 3.14078 -0.00001 0.00011 0.00027 0.00039 3.14117 D72 -0.00562 0.00000 0.00031 0.00019 0.00050 -0.00512 D73 3.14075 -0.00001 -0.00087 0.00041 -0.00046 3.14029 D74 0.00717 -0.00001 -0.00067 0.00014 -0.00054 0.00664 D75 0.00427 0.00000 -0.00017 -0.00019 -0.00036 0.00391 D76 -3.12930 0.00000 0.00003 -0.00046 -0.00043 -3.12973 D77 3.13977 0.00001 0.00001 -0.00018 -0.00017 3.13959 D78 0.00058 0.00001 -0.00001 -0.00012 -0.00014 0.00044 D79 0.00287 -0.00000 -0.00018 -0.00010 -0.00028 0.00259 D80 -3.13631 -0.00001 -0.00021 -0.00004 -0.00025 -3.13656 D81 -0.00037 -0.00000 -0.00010 0.00012 0.00002 -0.00036 D82 3.14109 -0.00000 0.00007 -0.00002 0.00005 3.14114 D83 3.13305 -0.00000 -0.00029 0.00039 0.00009 3.13314 D84 -0.00867 -0.00000 -0.00012 0.00025 0.00013 -0.00854 D85 0.00556 0.00002 0.00104 -0.00014 0.00090 0.00647 D86 -3.13137 0.00002 0.00131 -0.00001 0.00130 -3.13007 D87 3.13510 0.00002 0.00041 0.00044 0.00085 3.13595 D88 -0.00184 0.00002 0.00068 0.00056 0.00125 -0.00059 D89 -2.98696 0.00005 0.00359 0.00328 0.00687 -2.98009 D90 0.15800 0.00005 0.00333 0.00340 0.00674 0.16473 D91 0.16718 0.00005 0.00425 0.00268 0.00693 0.17411 D92 -2.97104 0.00005 0.00399 0.00280 0.00680 -2.96425 D93 -3.14077 -0.00001 0.00013 -0.00031 -0.00018 -3.14095 D94 0.00147 0.00000 -0.00011 0.00001 -0.00010 0.00137 D95 -0.00160 -0.00000 0.00015 -0.00036 -0.00021 -0.00181 D96 3.14064 0.00000 -0.00008 -0.00005 -0.00013 3.14051 D97 3.13959 0.00001 0.00001 0.00030 0.00031 3.13990 D98 -0.00265 0.00000 0.00024 -0.00002 0.00022 -0.00243 D99 -0.00187 0.00001 -0.00016 0.00043 0.00027 -0.00160 D100 3.13907 -0.00000 0.00007 0.00012 0.00019 3.13925 D101 -3.13138 0.00001 0.00005 0.00030 0.00035 -3.13103 D102 0.02199 0.00001 0.00025 0.00058 0.00083 0.02283 D103 0.00688 0.00001 0.00030 0.00018 0.00048 0.00736 D104 -3.12293 0.00001 0.00051 0.00045 0.00097 -3.12197 D105 3.13235 -0.00001 -0.00001 -0.00032 -0.00033 3.13202 D106 -0.00739 -0.00001 -0.00019 -0.00029 -0.00048 -0.00788 D107 -0.00598 -0.00001 -0.00026 -0.00020 -0.00046 -0.00644 D108 3.13745 -0.00001 -0.00044 -0.00017 -0.00061 3.13684 D109 -0.00324 -0.00000 -0.00016 -0.00004 -0.00019 -0.00344 D110 -3.13904 0.00000 0.00001 0.00007 0.00008 -3.13896 D111 3.12675 -0.00001 -0.00036 -0.00031 -0.00067 3.12608 D112 -0.00905 -0.00001 -0.00020 -0.00020 -0.00040 -0.00945 D113 0.00148 0.00000 0.00007 0.00008 0.00015 0.00163 D114 -3.13914 0.00000 0.00003 0.00008 0.00011 -3.13902 D115 3.14120 0.00000 0.00025 0.00005 0.00031 3.14150 D116 0.00059 0.00000 0.00021 0.00005 0.00026 0.00085 D117 -0.00140 -0.00000 -0.00004 -0.00009 -0.00012 -0.00152 D118 -3.14097 -0.00000 0.00005 -0.00001 0.00004 -3.14093 D119 3.13444 -0.00001 -0.00020 -0.00020 -0.00040 3.13404 D120 -0.00513 -0.00000 -0.00012 -0.00012 -0.00023 -0.00536 D121 0.00227 0.00000 0.00008 0.00006 0.00014 0.00242 D122 -3.14135 -0.00000 -0.00000 -0.00001 -0.00002 -3.14136 D123 -3.14030 0.00000 0.00013 0.00006 0.00019 -3.14011 D124 -0.00073 0.00000 0.00004 -0.00002 0.00003 -0.00071 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.026163 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-2.383850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712239 -1.641366 2.586907 2 9 0 -3.540278 -1.007571 1.778453 3 9 0 -7.034298 -1.020436 -1.353996 4 8 0 -0.848609 0.265987 -1.302435 5 7 0 -2.111551 2.024384 0.729855 6 7 0 1.560583 -1.074613 0.226635 7 7 0 -1.845682 2.764519 -0.379823 8 7 0 -3.619732 3.617438 0.726911 9 7 0 8.675017 0.917293 -1.639795 10 6 0 -1.532604 -0.218148 -0.163108 11 6 0 -0.878810 -1.590059 0.222345 12 6 0 -1.364449 0.804735 0.993376 13 6 0 -3.023239 -0.436619 -0.476242 14 6 0 -0.789275 -2.526765 -0.992253 15 6 0 0.479101 -1.410928 0.851701 16 6 0 -3.953102 -0.819021 0.488780 17 6 0 -3.517281 -0.263148 -1.772103 18 6 0 2.650932 -0.965375 1.068354 19 6 0 -5.297958 -1.021729 0.231465 20 6 0 -4.860272 -0.455205 -2.085130 21 6 0 -3.180317 2.546052 1.365679 22 6 0 2.377245 -1.231732 2.386909 23 6 0 -5.727153 -0.830792 -1.072415 24 6 0 3.953077 -0.574656 0.502104 25 6 0 -2.776518 3.706642 -0.333304 26 6 0 5.134925 -0.629665 1.257898 27 6 0 4.025988 -0.129898 -0.827407 28 6 0 6.349595 -0.246041 0.711662 29 6 0 5.237657 0.255031 -1.382630 30 6 0 6.410998 0.201722 -0.616930 31 6 0 7.662061 0.597424 -1.183954 32 1 0 -1.530862 -2.042255 0.973137 33 1 0 -0.306885 1.054694 1.079219 34 1 0 -1.715561 0.400049 1.939559 35 1 0 -0.128032 -2.100223 -1.744663 36 1 0 -1.776703 -2.678747 -1.432316 37 1 0 -0.393260 -3.496823 -0.684931 38 1 0 -1.006773 1.224384 -1.366553 39 1 0 -2.819341 0.022670 -2.547195 40 1 0 -5.980354 -1.314055 1.017676 41 1 0 -5.234090 -0.318214 -3.091305 42 1 0 -3.587064 2.121498 2.270592 43 1 0 3.044090 -1.206767 3.233815 44 1 0 -2.841409 4.479052 -1.084032 45 1 0 5.113321 -0.985770 2.280679 46 1 0 3.118245 -0.090106 -1.415070 47 1 0 7.255353 -0.294968 1.303355 48 1 0 5.282637 0.598936 -2.408703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.374836 0.000000 3 F 8.713501 4.692609 0.000000 4 O 4.604478 4.284729 6.318250 0.000000 5 N 4.985996 3.511918 6.151976 2.969375 0.000000 6 N 2.571338 5.332112 8.739183 3.152693 4.831313 7 N 5.895444 4.664597 6.495893 2.843946 1.360099 8 N 7.062619 4.743708 6.123668 4.798916 2.193728 9 N 9.371104 12.829768 15.830952 9.551831 11.099141 10 C 3.824585 2.902344 5.685993 1.414320 2.482240 11 C 2.850478 3.137543 6.379604 2.402243 3.852456 12 C 3.582650 2.938542 6.402233 2.413936 1.454355 13 C 4.978764 2.382638 4.147274 2.430075 2.888318 14 C 3.981063 4.189603 6.434298 2.810551 5.042522 15 C 1.765897 4.144511 7.840201 3.035648 4.304381 16 C 5.181099 1.367199 3.595853 3.744805 3.396230 17 C 6.228105 3.627829 3.621837 2.760866 3.669970 18 C 2.553723 6.231942 9.983712 4.402691 5.633337 19 C 6.484945 2.341540 2.351291 4.879320 4.436258 20 C 7.368024 4.120044 2.362294 4.150441 4.650588 21 C 5.846184 3.595579 5.913513 4.213597 1.348581 22 C 1.726281 5.952944 10.129964 5.124506 5.787695 23 C 7.450733 3.597377 1.350511 5.005599 4.946998 24 C 3.998413 7.613596 11.151961 5.198003 6.602014 25 C 7.021413 5.221748 6.443273 4.061300 2.098209 26 C 4.727574 8.699019 12.452497 6.569641 7.735258 27 C 4.992295 8.050416 11.108568 4.913663 6.688452 28 C 6.102726 9.976350 13.564484 7.492190 8.760488 29 C 6.311335 9.414815 12.338092 6.086804 7.848825 30 C 6.792452 10.306703 13.520833 7.292184 8.818717 31 C 8.217762 11.698045 14.786120 8.517946 10.060933 32 H 2.792215 2.399345 6.061969 3.312352 4.115086 33 H 3.252764 3.898293 7.448811 2.566671 2.078262 34 H 3.237382 2.310182 6.415158 3.358587 2.063652 35 H 4.436113 5.024903 7.001076 2.512717 5.202881 36 H 4.839952 4.026420 5.513477 3.090256 5.187152 37 H 3.920430 4.708328 7.119236 3.840233 5.952971 38 H 5.176617 4.614253 6.431984 0.973474 2.501092 39 H 6.449811 4.504706 4.503071 2.343590 3.904726 40 H 6.881891 2.574236 2.611865 5.849295 5.118169 41 H 8.327764 5.201803 2.598481 4.772189 5.462535 42 H 5.722168 3.167879 5.907014 4.869145 2.135518 43 H 2.458637 6.746233 11.075046 6.156272 6.579574 44 H 7.972686 6.227782 6.920807 4.665712 3.138196 45 H 4.460169 8.668187 12.679775 7.067546 7.979026 46 H 4.920477 7.441522 10.195262 3.984397 6.035108 47 H 6.802399 10.829550 14.552729 8.531062 9.666808 48 H 7.131873 9.897321 12.467624 6.239140 8.158214 6 7 8 9 10 6 N 0.000000 7 N 5.168110 0.000000 8 N 7.007231 2.258226 0.000000 9 N 7.620133 10.755691 12.808315 0.000000 10 C 3.233147 3.006873 4.456452 10.376192 0.000000 11 C 2.493260 4.501088 5.906375 10.051368 1.567852 12 C 3.560288 2.440904 3.615053 10.379650 1.553068 13 C 4.681079 3.412216 4.270686 11.833687 1.538758 14 C 3.019316 5.430354 6.979845 10.092258 2.563148 15 C 1.293607 4.935141 6.488488 8.877005 2.549415 16 C 5.525827 4.247051 4.455336 12.923428 2.577754 17 C 5.517077 3.728197 4.616765 12.250024 2.555354 18 C 1.381769 6.019042 7.774316 6.867904 4.424570 19 C 6.858747 5.160189 4.958203 14.230441 3.870313 20 C 6.852394 4.728895 5.102248 13.611984 3.850161 21 C 6.073119 2.208112 1.322490 12.338342 3.562717 22 C 2.314823 6.438784 7.888839 7.777827 4.776700 23 C 7.406624 5.335893 5.240758 14.518961 4.335483 24 C 2.459647 6.749332 8.658616 5.395402 5.537355 25 C 6.479535 1.325223 1.357580 11.858543 4.120712 26 C 3.746652 7.932937 9.744940 4.829281 6.829682 27 C 2.842836 6.561592 8.655372 4.834258 5.598842 28 C 4.884303 8.798715 10.691782 3.505750 7.930641 29 C 4.228304 7.581348 9.706147 3.510010 6.895474 30 C 5.085976 8.648520 10.681225 2.585358 7.967625 31 C 6.481782 9.784688 11.834304 1.155935 9.287042 32 H 3.324249 5.003467 6.037891 10.942866 2.149051 33 H 2.957750 2.724004 4.203181 9.385440 2.160067 34 H 3.980183 3.314692 3.930392 11.001974 2.199284 35 H 2.790934 5.336555 7.140889 9.306454 2.831315 36 H 4.057443 5.544514 6.906588 11.055000 2.779392 37 H 3.242770 6.434828 7.938270 10.130638 3.510001 38 H 3.796703 2.012317 4.115441 9.690513 1.950814 39 H 5.299236 3.628119 4.927753 11.564774 2.719845 40 H 7.586094 5.973548 5.475099 15.060577 4.730512 41 H 7.599240 5.323221 5.716142 14.039111 4.720736 42 H 6.394619 3.235828 2.149850 12.926711 3.951916 43 H 3.355799 7.262187 8.600236 7.744098 5.784685 44 H 7.206843 2.104046 2.151204 12.067439 4.962334 45 H 4.104745 8.340902 9.993495 5.628272 7.122475 46 H 2.467946 5.819036 7.983376 5.651821 4.818111 47 H 5.847869 9.747942 11.571806 3.485277 8.909804 48 H 4.857927 7.721336 9.909370 3.492966 7.222038 11 12 13 14 15 11 C 0.000000 12 C 2.562298 0.000000 13 C 2.533184 2.540142 0.000000 14 C 1.536451 3.920770 3.102511 0.000000 15 C 1.507349 2.885812 3.870284 2.500807 0.000000 16 C 3.180685 3.097148 1.393608 3.888399 4.486255 17 C 3.563712 3.663732 1.397650 3.629620 4.916586 18 C 3.683075 4.388872 5.904370 4.303379 2.227624 19 C 4.455553 4.403291 2.453069 4.908242 5.823279 20 C 4.739659 4.825497 2.442039 4.696674 6.168248 21 C 4.869452 2.543261 3.509085 6.083617 5.414168 22 C 3.926275 4.482121 6.164014 4.808607 2.447841 23 C 5.075363 5.096629 2.796774 5.221627 6.523524 24 C 4.945345 5.515446 7.045935 5.341698 3.590276 25 C 5.653767 3.489281 4.153061 6.575615 6.180034 26 C 6.177357 6.661031 8.342671 6.615007 4.738361 27 C 5.224088 5.765900 7.064631 5.381349 4.128057 28 C 7.368559 7.790377 9.449734 7.685603 5.986592 29 C 6.587220 7.038137 8.339204 6.649413 5.514663 30 C 7.553553 7.963308 9.456855 7.709049 6.320199 31 C 8.928003 9.287714 10.758520 9.012347 7.731254 32 H 1.092402 2.851921 2.627919 2.155797 2.110277 33 H 2.838318 1.090087 3.467283 4.165399 2.597852 34 H 2.758533 1.087342 2.871608 4.244970 3.046246 35 H 2.166345 4.179038 3.571931 1.088715 2.754059 36 H 2.174708 4.264807 2.737712 1.091681 3.451485 37 H 2.166716 4.718402 4.040444 1.091919 2.733717 38 H 3.234510 2.423489 2.760022 3.776046 3.751445 39 H 3.746585 3.906914 2.131048 3.610904 4.948476 40 H 5.170540 5.079020 3.427275 5.697173 6.462313 41 H 5.618392 5.737574 3.426432 5.388886 7.027224 42 H 5.030468 2.881868 3.795649 6.330886 5.570007 43 H 4.960344 5.338626 7.153330 5.856342 3.506468 44 H 6.510954 4.471872 4.956440 7.300764 7.033116 45 H 6.364553 6.842847 8.608472 6.922961 4.868134 46 H 4.572465 5.166807 6.222483 4.624369 3.721277 47 H 8.307253 8.695195 10.432473 8.658335 6.882365 48 H 7.048230 7.469956 8.590364 6.974558 6.143594 16 17 18 19 20 16 C 0.000000 17 C 2.368654 0.000000 18 C 6.631032 6.827018 0.000000 19 C 1.384175 2.785774 7.993023 0.000000 20 C 2.753240 1.392298 8.162286 2.424692 0.000000 21 C 3.562284 4.225024 6.813369 4.301151 4.872153 22 C 6.621670 7.278803 1.372749 7.974884 8.543054 23 C 2.363202 2.386486 8.648313 1.385918 1.384969 24 C 7.909965 7.815069 1.472712 9.265785 9.186031 25 C 4.747820 4.286969 7.297233 5.388331 4.973117 26 C 9.122479 9.174743 2.513732 10.490583 10.540884 27 C 8.116226 7.603363 2.486506 9.426163 8.980719 28 C 10.321025 10.174705 3.784809 11.683226 11.555384 29 C 9.440646 8.778903 3.766677 10.734738 10.147221 30 C 10.472778 10.006061 4.282568 11.803231 11.385459 31 C 11.820168 11.227832 5.711974 13.137244 12.598768 32 H 2.756474 3.827195 4.319275 3.972727 4.791314 33 H 4.141777 4.491479 3.581827 5.471839 5.746845 34 H 2.932146 4.178811 4.657214 4.215757 5.178686 35 H 4.610954 3.855205 4.113829 5.638827 5.021563 36 H 3.447593 2.996695 5.365906 4.232388 3.857292 37 H 4.606592 4.625808 4.330051 5.569734 5.582668 38 H 4.037154 2.946162 4.909443 5.100289 4.264601 39 H 3.348283 1.081471 6.631162 3.867203 2.146454 40 H 2.152799 3.867040 8.638475 1.081317 3.408755 41 H 3.835199 2.165816 8.938409 3.397031 1.082079 42 H 3.457671 4.694122 7.063056 4.118867 5.218502 43 H 7.526371 8.306697 2.214061 8.867813 9.556932 44 H 5.637302 4.839288 8.027476 6.166340 5.424472 45 H 9.243307 9.562140 2.744723 10.611093 10.900199 46 H 7.359341 6.647377 2.674298 8.626208 8.014923 47 H 11.250227 11.203084 4.658901 12.619934 12.581568 48 H 9.782887 8.864932 4.632803 11.024792 10.202672 21 22 23 24 25 21 C 0.000000 22 C 6.797137 0.000000 23 C 4.881982 8.820938 0.000000 24 C 7.833894 2.543125 9.810788 0.000000 25 C 2.096799 7.638611 5.462676 8.019655 0.000000 26 C 8.901689 3.040058 11.111055 1.403929 9.161137 27 C 7.993821 3.776800 9.781362 1.403825 7.825424 28 C 9.952023 4.422398 12.221813 2.428004 10.000080 29 C 9.146818 4.960025 11.022808 2.427086 8.788726 30 C 10.070747 5.229628 12.190498 2.810049 9.837447 31 C 11.307297 6.635221 13.465634 4.239473 10.924962 32 H 4.891559 4.234265 4.822943 5.696429 6.025633 33 H 3.250049 3.760632 6.128938 4.597295 3.889362 34 H 2.660861 4.428757 5.165252 5.928725 4.150313 35 H 6.370129 4.909234 5.780443 4.902118 6.536520 36 H 6.090766 5.825429 4.376130 6.403090 6.555963 37 H 6.963406 4.716199 5.975640 5.370172 7.595621 38 H 3.733121 5.618947 5.156767 5.597190 3.218882 39 H 4.669941 7.274848 3.370273 7.451219 4.298232 40 H 4.781395 8.469418 2.160123 9.974246 6.107136 41 H 5.682140 9.422196 2.140506 9.868251 5.463121 42 H 1.079146 6.843293 4.946887 8.200641 3.154353 43 H 7.504454 1.078219 9.778531 2.947553 8.411029 44 H 3.138859 8.479083 6.043351 8.615152 1.079083 45 H 9.060653 2.749162 11.348265 2.162987 9.544695 46 H 7.372502 4.038247 8.882966 2.146460 7.094627 47 H 10.815660 5.084049 13.208968 3.409583 10.923826 48 H 9.468834 5.898351 11.182364 3.408496 8.883417 26 27 28 29 30 26 C 0.000000 27 C 2.414126 0.000000 28 C 1.385989 2.789511 0.000000 29 C 2.786688 1.387293 2.423538 0.000000 30 C 2.415481 2.417135 1.403360 1.402094 0.000000 31 C 3.722205 3.725204 2.455068 2.456510 1.429425 32 H 6.819766 6.146353 8.086801 7.525955 8.404575 33 H 5.699324 4.879783 6.792330 6.118996 6.981006 34 H 6.960900 6.395493 8.183636 7.707477 8.521498 35 H 6.235113 4.688222 7.171553 5.871023 7.023507 36 H 7.694582 6.366614 8.749367 7.603339 8.717821 37 H 6.523496 5.557539 7.614732 6.802236 7.744791 38 H 6.931501 5.239604 7.784426 6.319242 7.525364 39 H 8.841641 7.059708 9.734564 8.144042 9.431709 40 H 11.138920 10.243703 12.379901 11.578742 12.590279 41 H 11.248513 9.534661 12.192191 10.625708 11.916415 42 H 9.201497 8.522027 10.333088 9.731671 10.582276 43 H 2.934091 4.314777 4.267390 5.316028 5.305483 44 H 9.757333 8.274625 10.489308 9.121558 10.203959 45 H 1.083217 3.402206 2.130115 3.869739 3.389726 46 H 3.391590 1.082095 3.871554 2.147575 3.400649 47 H 2.147161 3.872491 1.083001 3.404131 2.155720 48 H 3.869786 2.147292 3.404271 1.083106 2.154397 31 32 33 34 35 31 C 0.000000 32 H 9.804631 0.000000 33 H 8.296696 3.331736 0.000000 34 H 9.886106 2.633046 1.775700 0.000000 35 H 8.263005 3.059040 4.237901 4.727060 0.000000 36 H 9.994261 2.500353 4.733577 4.566428 1.774927 37 H 9.049866 2.481753 4.882212 4.880782 1.773095 38 H 8.693395 4.052128 2.549596 3.480271 3.459503 39 H 10.585299 4.279816 4.530826 4.635915 3.520494 40 H 13.950499 4.508907 6.148415 4.687909 6.519068 41 H 13.068554 5.762457 6.599659 6.181064 5.573224 42 H 11.865897 4.821638 3.649248 2.564272 6.775699 43 H 6.640591 5.170966 4.580996 5.187603 5.970416 44 H 11.198211 6.962537 4.778043 5.200760 7.147427 45 H 4.583260 6.853538 5.914866 6.976423 6.702027 46 H 4.601346 5.579302 4.389027 5.904190 3.832429 47 H 2.673664 8.964353 7.685003 9.020260 8.189245 48 H 2.676130 8.052111 6.604247 8.241463 6.082907 36 37 38 39 40 36 H 0.000000 37 H 1.772497 0.000000 38 H 3.978888 4.809449 0.000000 39 H 3.102854 4.662695 2.474557 0.000000 40 H 5.053269 6.235300 6.071633 4.948448 0.000000 41 H 4.503097 6.271190 4.819189 2.498654 4.293289 42 H 6.327028 7.106407 4.548795 5.310889 4.370430 43 H 6.868737 5.693532 6.594193 8.325348 9.293190 44 H 7.244928 8.352682 3.746808 4.690488 6.915941 45 H 8.007805 6.739634 7.459399 9.340902 11.170164 46 H 5.537317 4.946664 4.329666 6.045606 9.497410 47 H 9.733670 8.526806 8.814736 10.790138 13.277955 48 H 7.844159 7.208497 6.405774 8.123627 11.927052 41 42 43 44 45 41 H 0.000000 42 H 6.116766 0.000000 43 H 10.455857 7.481801 0.000000 44 H 5.724319 4.167441 9.252646 0.000000 45 H 11.677875 9.238610 2.288891 10.220729 0.000000 46 H 8.521930 7.964700 4.781691 7.516932 4.294311 47 H 13.240082 11.150464 4.721524 11.420836 2.453706 48 H 10.578689 10.143253 6.333219 9.100010 4.952804 46 47 48 46 H 0.000000 47 H 4.954540 0.000000 48 H 2.479250 4.297678 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820598 0.0621288 0.0595425 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7482051274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.6898382869 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.16D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.000060 -0.000056 -0.000012 Rot= 1.000000 0.000133 0.000009 -0.000027 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86155290 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000057180 0.000048454 0.000001956 2 9 0.000012603 -0.000012968 -0.000011739 3 9 -0.000011859 -0.000006121 -0.000000626 4 8 -0.000013531 0.000136100 -0.000050406 5 7 -0.000062003 -0.000071435 -0.000056876 6 7 -0.000021354 0.000041652 0.000032872 7 7 0.000046368 -0.000050838 0.000038538 8 7 -0.000048711 -0.000006389 0.000015523 9 7 -0.000028956 0.000005617 -0.000036840 10 6 0.000076718 0.000020525 0.000063156 11 6 0.000054097 -0.000027650 0.000051454 12 6 -0.000006433 0.000039457 -0.000040502 13 6 -0.000029153 0.000012802 0.000041946 14 6 -0.000030083 -0.000111911 -0.000010676 15 6 -0.000017200 -0.000028479 -0.000039888 16 6 0.000011178 0.000008282 -0.000008981 17 6 -0.000026471 0.000000715 -0.000073784 18 6 0.000021901 -0.000006807 -0.000038125 19 6 -0.000000153 0.000002805 -0.000003190 20 6 -0.000009869 -0.000006111 0.000021273 21 6 0.000088553 0.000075556 0.000058670 22 6 0.000033950 -0.000014769 0.000044248 23 6 0.000011522 0.000007558 -0.000009067 24 6 0.000002876 -0.000000101 0.000010182 25 6 0.000031364 -0.000015625 -0.000036112 26 6 0.000000618 -0.000021753 0.000014005 27 6 -0.000030530 0.000031372 0.000019180 28 6 0.000028456 0.000017084 -0.000007945 29 6 0.000005342 0.000000991 -0.000008195 30 6 -0.000030935 0.000002855 -0.000037752 31 6 0.000046908 -0.000016114 0.000086182 32 1 -0.000025648 0.000023450 -0.000015309 33 1 -0.000044687 0.000057338 0.000030102 34 1 0.000019270 -0.000040916 -0.000020923 35 1 0.000007307 0.000027585 0.000006692 36 1 -0.000009182 0.000007543 -0.000008056 37 1 -0.000005563 0.000007100 -0.000005896 38 1 0.000054204 -0.000062937 0.000006506 39 1 -0.000029686 -0.000021199 0.000039807 40 1 0.000002147 0.000003934 -0.000007348 41 1 -0.000008426 -0.000000537 0.000007055 42 1 -0.000019289 -0.000039860 -0.000029703 43 1 0.000019581 0.000015962 -0.000012801 44 1 0.000001158 -0.000002922 0.000002744 45 1 -0.000009482 -0.000020824 -0.000011927 46 1 -0.000003036 -0.000007869 -0.000007083 47 1 0.000001918 -0.000001196 -0.000003873 48 1 0.000001383 0.000000596 0.000001532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136100 RMS 0.000034107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134167 RMS 0.000028155 Search for a local minimum. Step number 9 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.39D-06 DEPred=-2.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.6425D-01 5.8760D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00200 0.00254 0.00280 0.00461 0.00695 Eigenvalues --- 0.00840 0.01031 0.01266 0.01294 0.01489 Eigenvalues --- 0.01649 0.01695 0.01754 0.01827 0.01896 Eigenvalues --- 0.02034 0.02053 0.02112 0.02117 0.02128 Eigenvalues --- 0.02147 0.02154 0.02157 0.02166 0.02186 Eigenvalues --- 0.02194 0.02226 0.02238 0.02278 0.02280 Eigenvalues --- 0.02285 0.02298 0.02389 0.02464 0.02542 Eigenvalues --- 0.02960 0.03030 0.04039 0.04434 0.04802 Eigenvalues --- 0.04898 0.05386 0.05592 0.05628 0.05661 Eigenvalues --- 0.06045 0.06668 0.08101 0.09377 0.13309 Eigenvalues --- 0.15834 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16008 0.16043 0.16144 0.16363 0.17451 Eigenvalues --- 0.18097 0.18687 0.20625 0.22004 0.22408 Eigenvalues --- 0.22875 0.22963 0.23259 0.23511 0.23804 Eigenvalues --- 0.24001 0.24389 0.24680 0.24775 0.24967 Eigenvalues --- 0.25000 0.25002 0.25005 0.25118 0.25229 Eigenvalues --- 0.26447 0.27269 0.28145 0.28522 0.28683 Eigenvalues --- 0.31046 0.32022 0.33071 0.34089 0.34580 Eigenvalues --- 0.34635 0.34811 0.34971 0.35150 0.35296 Eigenvalues --- 0.35602 0.35623 0.35638 0.35720 0.35757 Eigenvalues --- 0.35789 0.35866 0.36101 0.36116 0.36232 Eigenvalues --- 0.36480 0.40112 0.41027 0.41403 0.42117 Eigenvalues --- 0.42933 0.43679 0.45011 0.45040 0.45130 Eigenvalues --- 0.46408 0.46872 0.47113 0.47366 0.47580 Eigenvalues --- 0.47935 0.48200 0.48570 0.49578 0.50951 Eigenvalues --- 0.51541 0.53983 0.54091 0.54925 0.57635 Eigenvalues --- 0.60941 0.65873 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.55388128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40311 0.02616 -0.31333 -0.12244 -0.00108 RFO-DIIS coefs: -0.02807 0.01123 0.01583 0.00860 Iteration 1 RMS(Cart)= 0.00460214 RMS(Int)= 0.00000975 Iteration 2 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33706 0.00001 0.00013 -0.00002 0.00010 3.33716 R2 3.26220 0.00005 -0.00030 0.00024 -0.00006 3.26214 R3 2.58363 -0.00001 -0.00004 0.00000 -0.00004 2.58359 R4 2.55210 0.00001 -0.00003 0.00003 -0.00000 2.55209 R5 2.67268 0.00008 -0.00005 0.00012 0.00007 2.67275 R6 1.83960 -0.00007 0.00017 -0.00020 -0.00003 1.83957 R7 2.57022 -0.00006 0.00034 -0.00021 0.00013 2.57034 R8 2.74833 -0.00011 0.00026 -0.00031 -0.00005 2.74828 R9 2.54845 -0.00003 0.00024 -0.00013 0.00011 2.54856 R10 2.44456 -0.00001 0.00008 -0.00006 0.00002 2.44459 R11 2.61116 0.00000 -0.00017 0.00008 -0.00009 2.61107 R12 2.50431 -0.00001 -0.00012 0.00005 -0.00007 2.50424 R13 2.49914 0.00000 -0.00019 0.00008 -0.00011 2.49903 R14 2.56545 0.00005 -0.00005 0.00009 0.00004 2.56550 R15 2.18440 -0.00001 0.00001 -0.00001 -0.00000 2.18440 R16 2.96281 0.00001 -0.00026 0.00020 -0.00006 2.96275 R17 2.93487 -0.00006 -0.00052 0.00006 -0.00046 2.93441 R18 2.90783 0.00008 -0.00066 0.00041 -0.00025 2.90758 R19 2.90347 0.00006 -0.00000 0.00017 0.00017 2.90364 R20 2.84848 -0.00003 0.00016 -0.00013 0.00003 2.84850 R21 2.06434 -0.00001 0.00008 -0.00007 0.00001 2.06435 R22 2.05997 -0.00003 0.00015 -0.00013 0.00003 2.05999 R23 2.05478 -0.00001 0.00009 -0.00007 0.00001 2.05479 R24 2.63354 -0.00002 0.00002 -0.00003 -0.00001 2.63353 R25 2.64118 0.00005 -0.00004 0.00009 0.00005 2.64123 R26 2.05737 0.00001 -0.00005 0.00003 -0.00002 2.05735 R27 2.06298 0.00001 -0.00000 0.00003 0.00002 2.06300 R28 2.06343 -0.00001 0.00011 -0.00005 0.00005 2.06348 R29 2.61571 -0.00000 0.00000 -0.00002 -0.00001 2.61570 R30 2.63106 0.00002 -0.00001 0.00003 0.00002 2.63108 R31 2.04368 -0.00005 0.00014 -0.00018 -0.00004 2.04364 R32 2.59412 0.00002 -0.00007 0.00005 -0.00002 2.59410 R33 2.78302 -0.00002 0.00006 -0.00010 -0.00003 2.78299 R34 2.61901 -0.00002 0.00005 -0.00005 -0.00001 2.61900 R35 2.04339 -0.00001 0.00003 -0.00004 -0.00000 2.04339 R36 2.61721 -0.00002 0.00005 -0.00006 -0.00001 2.61720 R37 2.04483 -0.00000 0.00001 -0.00002 -0.00001 2.04482 R38 2.03929 -0.00000 0.00002 -0.00002 -0.00000 2.03929 R39 2.03754 0.00000 0.00001 0.00001 0.00002 2.03756 R40 2.65304 0.00000 -0.00004 0.00002 -0.00002 2.65302 R41 2.65284 -0.00000 -0.00008 0.00002 -0.00005 2.65279 R42 2.03917 -0.00000 0.00003 -0.00002 0.00001 2.03918 R43 2.61914 0.00002 -0.00000 0.00003 0.00003 2.61916 R44 2.04698 -0.00000 0.00003 -0.00002 0.00001 2.04699 R45 2.62160 0.00001 -0.00004 0.00003 -0.00001 2.62160 R46 2.04486 0.00001 0.00002 0.00001 0.00003 2.04490 R47 2.65197 -0.00001 0.00000 -0.00001 -0.00001 2.65195 R48 2.04658 -0.00000 0.00001 -0.00000 0.00000 2.04658 R49 2.64957 0.00001 0.00003 0.00000 0.00003 2.64961 R50 2.04677 -0.00000 0.00001 -0.00000 0.00000 2.04678 R51 2.70122 -0.00001 0.00002 -0.00003 -0.00001 2.70122 A1 1.55333 0.00001 -0.00003 0.00007 0.00004 1.55337 A2 1.88756 0.00004 0.00046 -0.00013 0.00033 1.88788 A3 2.09876 -0.00010 0.00038 -0.00037 0.00002 2.09878 A4 1.90613 0.00004 -0.00016 0.00012 -0.00003 1.90610 A5 2.27324 0.00006 -0.00045 0.00031 -0.00012 2.27312 A6 1.96699 0.00002 -0.00012 0.00011 -0.00002 1.96698 A7 1.79356 -0.00001 0.00001 -0.00004 -0.00004 1.79352 A8 1.79678 -0.00002 0.00015 -0.00012 0.00002 1.79680 A9 1.87120 0.00002 -0.00017 0.00045 0.00028 1.87148 A10 1.89868 -0.00001 0.00044 -0.00021 0.00023 1.89892 A11 1.93175 0.00005 -0.00056 0.00055 -0.00002 1.93173 A12 1.92633 0.00002 -0.00080 0.00028 -0.00052 1.92581 A13 1.90684 -0.00003 0.00015 -0.00021 -0.00006 1.90678 A14 1.92829 -0.00004 0.00089 -0.00081 0.00008 1.92838 A15 1.94273 0.00003 -0.00024 0.00033 0.00010 1.94282 A16 1.95446 -0.00005 0.00085 -0.00054 0.00031 1.95477 A17 1.85696 -0.00001 0.00054 -0.00044 0.00010 1.85706 A18 1.92839 0.00004 -0.00100 0.00066 -0.00034 1.92805 A19 1.90258 -0.00002 0.00008 -0.00020 -0.00013 1.90246 A20 1.87544 0.00001 -0.00018 0.00014 -0.00004 1.87540 A21 1.94098 -0.00009 0.00050 -0.00046 0.00004 1.94102 A22 1.89689 -0.00003 0.00034 -0.00049 -0.00015 1.89674 A23 1.87959 0.00008 -0.00065 0.00063 -0.00003 1.87957 A24 1.89094 0.00010 -0.00050 0.00075 0.00024 1.89119 A25 1.94753 -0.00003 0.00027 -0.00040 -0.00013 1.94740 A26 1.90719 -0.00002 0.00005 -0.00004 0.00001 1.90721 A27 2.14648 -0.00010 0.00037 -0.00043 -0.00005 2.14643 A28 2.11003 0.00013 -0.00049 0.00055 0.00006 2.11009 A29 2.02666 -0.00003 0.00012 -0.00013 -0.00001 2.02665 A30 1.92076 -0.00004 0.00033 -0.00042 -0.00010 1.92067 A31 1.92925 0.00000 0.00030 -0.00009 0.00020 1.92946 A32 1.91799 0.00002 -0.00016 0.00024 0.00008 1.91806 A33 1.90214 0.00001 0.00013 -0.00005 0.00008 1.90222 A34 1.89895 0.00001 -0.00030 0.00016 -0.00014 1.89881 A35 1.89422 0.00000 -0.00030 0.00018 -0.00012 1.89410 A36 1.98051 -0.00001 -0.00001 -0.00006 -0.00006 1.98045 A37 2.11028 -0.00000 -0.00038 0.00018 -0.00020 2.11009 A38 2.19234 0.00001 0.00038 -0.00013 0.00026 2.19259 A39 2.08239 -0.00003 -0.00003 -0.00004 -0.00007 2.08232 A40 2.03592 0.00000 0.00014 -0.00007 0.00007 2.03599 A41 2.16487 0.00003 -0.00011 0.00011 0.00000 2.16487 A42 2.13211 -0.00000 -0.00002 0.00000 -0.00001 2.13209 A43 2.05916 -0.00000 -0.00012 0.00002 -0.00010 2.05906 A44 2.09189 0.00001 0.00014 -0.00002 0.00012 2.09201 A45 1.99594 0.00000 0.00011 -0.00000 0.00011 1.99604 A46 2.07654 0.00001 0.00014 -0.00004 0.00009 2.07663 A47 2.21065 -0.00001 -0.00025 0.00005 -0.00020 2.21044 A48 2.04385 0.00001 0.00002 0.00000 0.00002 2.04387 A49 2.11482 -0.00000 -0.00003 0.00003 -0.00000 2.11481 A50 2.12452 -0.00001 0.00002 -0.00003 -0.00002 2.12450 A51 2.06777 0.00001 -0.00005 0.00006 0.00001 2.06777 A52 2.12330 0.00001 -0.00025 0.00014 -0.00011 2.12319 A53 2.09212 -0.00002 0.00029 -0.00019 0.00010 2.09222 A54 1.92728 -0.00001 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2.10861 A73 2.07420 0.00001 0.00004 0.00002 0.00006 2.07426 A74 2.10032 0.00000 -0.00002 0.00002 -0.00001 2.10032 A75 2.09413 -0.00001 0.00001 -0.00003 -0.00003 2.09411 A76 2.10034 0.00001 -0.00003 0.00004 0.00001 2.10035 A77 2.08870 0.00000 0.00002 -0.00001 0.00001 2.08871 A78 2.09647 -0.00000 0.00001 -0.00002 -0.00001 2.09645 A79 2.09846 0.00000 -0.00000 0.00002 0.00001 2.09847 A80 2.08826 0.00000 -0.00000 0.00000 0.00000 2.08826 A81 2.08579 0.00001 -0.00002 0.00006 0.00004 2.08583 A82 2.09690 -0.00003 0.00002 -0.00008 -0.00005 2.09684 A83 2.10049 0.00001 -0.00000 0.00001 0.00001 2.10051 A84 3.13906 0.00010 -0.00041 0.00341 0.00300 3.14206 A85 3.14103 0.00000 -0.00003 0.00006 0.00003 3.14106 D1 0.00859 -0.00004 -0.00019 -0.00020 -0.00039 0.00819 D2 -3.12252 -0.00002 -0.00039 0.00000 -0.00039 -3.12291 D3 -0.00811 0.00003 0.00003 0.00020 0.00023 -0.00788 D4 3.12890 0.00000 -0.00109 0.00014 -0.00095 3.12795 D5 -2.79347 0.00002 0.00515 -0.00110 0.00405 -2.78942 D6 -0.71025 0.00004 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0.00025 0.00010 -0.00249 D25 3.13355 0.00001 -0.00006 0.00008 0.00003 3.13358 D26 0.01346 -0.00002 0.00031 -0.00050 -0.00019 0.01327 D27 -3.13344 0.00003 -0.00205 0.00160 -0.00044 -3.13388 D28 -0.00669 0.00001 -0.00010 0.00015 0.00005 -0.00663 D29 3.14047 0.00001 -0.00019 0.00031 0.00012 3.14059 D30 -0.88460 -0.00003 -0.00061 0.00003 -0.00058 -0.88518 D31 1.28376 0.00000 -0.00146 0.00075 -0.00072 1.28304 D32 -2.95518 -0.00001 -0.00090 0.00036 -0.00054 -2.95572 D33 -2.94997 -0.00004 -0.00060 -0.00014 -0.00074 -2.95071 D34 -0.78162 -0.00000 -0.00145 0.00058 -0.00088 -0.78249 D35 1.26263 -0.00002 -0.00089 0.00019 -0.00070 1.26193 D36 1.20960 0.00002 -0.00130 0.00083 -0.00047 1.20913 D37 -2.90523 0.00005 -0.00215 0.00154 -0.00061 -2.90584 D38 -0.86098 0.00004 -0.00159 0.00116 -0.00043 -0.86141 D39 1.22265 -0.00002 -0.00045 -0.00040 -0.00085 1.22180 D40 -0.86102 0.00002 -0.00085 0.00000 -0.00084 -0.86187 D41 -2.96139 -0.00001 -0.00075 -0.00019 -0.00094 -2.96233 D42 -3.01207 0.00001 -0.00085 0.00018 -0.00067 -3.01273 D43 1.18745 0.00004 -0.00125 0.00059 -0.00066 1.18679 D44 -0.91292 0.00002 -0.00115 0.00039 -0.00076 -0.91367 D45 -0.90120 -0.00004 -0.00060 -0.00044 -0.00103 -0.90223 D46 -2.98487 -0.00001 -0.00100 -0.00003 -0.00103 -2.98590 D47 1.19795 -0.00003 -0.00090 -0.00023 -0.00112 1.19683 D48 -3.06029 0.00001 -0.00134 0.00044 -0.00090 -3.06119 D49 0.08689 0.00002 -0.00138 0.00060 -0.00078 0.08611 D50 1.16634 -0.00003 -0.00090 -0.00030 -0.00120 1.16514 D51 -1.96967 -0.00002 -0.00094 -0.00014 -0.00108 -1.97074 D52 -0.95609 -0.00000 -0.00057 0.00001 -0.00056 -0.95665 D53 2.19109 0.00000 -0.00061 0.00017 -0.00045 2.19065 D54 1.11648 -0.00001 -0.00059 0.00071 0.00012 1.11660 D55 -0.98550 0.00001 -0.00115 0.00111 -0.00004 -0.98554 D56 -3.07585 -0.00001 -0.00086 0.00080 -0.00006 -3.07591 D57 -1.06653 0.00001 -0.00078 0.00068 -0.00010 -1.06663 D58 3.11467 0.00002 -0.00134 0.00108 -0.00026 3.11441 D59 1.02433 0.00001 -0.00105 0.00076 -0.00029 1.02404 D60 -3.12369 -0.00001 -0.00002 0.00024 0.00022 -3.12347 D61 1.05751 -0.00000 -0.00058 0.00064 0.00006 1.05757 D62 -1.03283 -0.00001 -0.00029 0.00033 0.00004 -1.03280 D63 1.84904 -0.00002 0.00056 0.00021 0.00077 1.84982 D64 -1.28072 -0.00000 0.00034 0.00044 0.00078 -1.27994 D65 -2.25781 0.00001 0.00013 0.00074 0.00087 -2.25694 D66 0.89561 0.00003 -0.00009 0.00097 0.00088 0.89649 D67 -0.18407 0.00001 -0.00045 0.00096 0.00051 -0.18357 D68 2.96935 0.00003 -0.00067 0.00119 0.00052 2.96986 D69 0.00492 -0.00001 0.00062 -0.00043 0.00020 0.00512 D70 -3.14138 -0.00000 0.00061 -0.00029 0.00032 -3.14105 D71 3.14117 -0.00001 0.00066 -0.00058 0.00008 3.14126 D72 -0.00512 -0.00001 0.00064 -0.00043 0.00021 -0.00491 D73 3.14029 0.00000 -0.00047 0.00025 -0.00022 3.14006 D74 0.00664 0.00000 -0.00058 0.00028 -0.00030 0.00634 D75 0.00391 0.00001 -0.00051 0.00040 -0.00011 0.00380 D76 -3.12973 0.00001 -0.00062 0.00043 -0.00019 -3.12992 D77 3.13959 0.00001 -0.00033 0.00032 -0.00001 3.13958 D78 0.00044 0.00001 -0.00025 0.00024 -0.00001 0.00043 D79 0.00259 0.00000 -0.00032 0.00018 -0.00014 0.00245 D80 -3.13656 -0.00000 -0.00024 0.00010 -0.00014 -3.13670 D81 -0.00036 -0.00000 0.00007 -0.00012 -0.00005 -0.00041 D82 3.14114 -0.00000 0.00007 -0.00010 -0.00003 3.14112 D83 3.13314 -0.00000 0.00018 -0.00015 0.00003 3.13317 D84 -0.00854 -0.00000 0.00018 -0.00013 0.00005 -0.00849 D85 0.00647 -0.00002 0.00014 -0.00017 -0.00004 0.00643 D86 -3.13007 0.00001 0.00137 -0.00011 0.00126 -3.12881 D87 3.13595 -0.00002 0.00009 -0.00038 -0.00029 3.13566 D88 -0.00059 0.00001 0.00132 -0.00032 0.00100 0.00042 D89 -2.98009 0.00004 0.00609 0.00099 0.00708 -2.97301 D90 0.16473 0.00004 0.00581 0.00126 0.00707 0.17180 D91 0.17411 0.00004 0.00614 0.00120 0.00734 0.18145 D92 -2.96425 0.00005 0.00586 0.00148 0.00733 -2.95691 D93 -3.14095 -0.00000 0.00001 -0.00013 -0.00012 -3.14107 D94 0.00137 0.00000 -0.00018 0.00014 -0.00004 0.00133 D95 -0.00181 -0.00000 -0.00007 -0.00005 -0.00012 -0.00193 D96 3.14051 0.00000 -0.00026 0.00021 -0.00004 3.14046 D97 3.13990 0.00000 0.00011 0.00010 0.00021 3.14011 D98 -0.00243 -0.00000 0.00030 -0.00017 0.00013 -0.00230 D99 -0.00160 0.00000 0.00010 0.00008 0.00018 -0.00142 D100 3.13925 -0.00000 0.00029 -0.00019 0.00011 3.13936 D101 -3.13103 0.00001 0.00019 0.00027 0.00046 -3.13057 D102 0.02283 0.00001 0.00057 0.00040 0.00098 0.02381 D103 0.00736 0.00000 0.00047 -0.00001 0.00046 0.00783 D104 -3.12197 0.00001 0.00086 0.00013 0.00099 -3.12098 D105 3.13202 -0.00001 -0.00015 -0.00027 -0.00041 3.13161 D106 -0.00788 -0.00001 -0.00034 -0.00022 -0.00056 -0.00844 D107 -0.00644 -0.00000 -0.00042 0.00000 -0.00042 -0.00687 D108 3.13684 -0.00000 -0.00062 0.00005 -0.00056 3.13628 D109 -0.00344 -0.00000 -0.00022 0.00003 -0.00019 -0.00363 D110 -3.13896 0.00000 0.00004 0.00006 0.00009 -3.13887 D111 3.12608 -0.00001 -0.00060 -0.00011 -0.00071 3.12537 D112 -0.00945 -0.00001 -0.00034 -0.00008 -0.00042 -0.00987 D113 0.00163 0.00000 0.00012 -0.00002 0.00011 0.00174 D114 -3.13902 0.00000 0.00008 0.00003 0.00010 -3.13892 D115 3.14150 0.00000 0.00032 -0.00007 0.00025 -3.14143 D116 0.00085 0.00000 0.00027 -0.00002 0.00025 0.00110 D117 -0.00152 -0.00000 -0.00009 -0.00004 -0.00013 -0.00165 D118 -3.14093 -0.00000 0.00006 -0.00004 0.00002 -3.14091 D119 3.13404 -0.00000 -0.00034 -0.00007 -0.00041 3.13363 D120 -0.00536 -0.00000 -0.00020 -0.00007 -0.00026 -0.00563 D121 0.00242 0.00000 0.00014 0.00003 0.00017 0.00259 D122 -3.14136 0.00000 -0.00001 0.00003 0.00002 -3.14134 D123 -3.14011 0.00000 0.00018 -0.00001 0.00017 -3.13993 D124 -0.00071 0.00000 0.00003 -0.00001 0.00002 -0.00068 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.029260 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-1.431476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712704 -1.639632 2.588045 2 9 0 -3.539955 -1.007981 1.778681 3 9 0 -7.034055 -1.023178 -1.353673 4 8 0 -0.848893 0.265653 -1.302512 5 7 0 -2.111235 2.025356 0.728418 6 7 0 1.560519 -1.073837 0.227347 7 7 0 -1.843127 2.765696 -0.380668 8 7 0 -3.620754 3.617131 0.721508 9 7 0 8.673488 0.918775 -1.642208 10 6 0 -1.532915 -0.217797 -0.162862 11 6 0 -0.879078 -1.589233 0.224073 12 6 0 -1.365015 0.805435 0.993024 13 6 0 -3.023344 -0.436789 -0.475974 14 6 0 -0.789804 -2.527562 -0.989405 15 6 0 0.479128 -1.409858 0.852755 16 6 0 -3.952982 -0.819684 0.489059 17 6 0 -3.517536 -0.263488 -1.771831 18 6 0 2.651106 -0.964895 1.068716 19 6 0 -5.297701 -1.023255 0.231739 20 6 0 -4.860437 -0.456307 -2.084819 21 6 0 -3.182007 2.546317 1.361571 22 6 0 2.377805 -1.230820 2.387428 23 6 0 -5.727048 -0.832548 -1.072123 24 6 0 3.953240 -0.574587 0.502204 25 6 0 -2.774914 3.706942 -0.336592 26 6 0 5.136382 -0.637944 1.255291 27 6 0 4.024765 -0.121767 -0.824629 28 6 0 6.351046 -0.254092 0.709166 29 6 0 5.236406 0.263403 -1.379734 30 6 0 6.411059 0.202088 -0.616617 31 6 0 7.662116 0.598016 -1.183489 32 1 0 -1.530918 -2.040612 0.975550 33 1 0 -0.307417 1.055032 1.079659 34 1 0 -1.717116 0.401343 1.939102 35 1 0 -0.128609 -2.101977 -1.742382 36 1 0 -1.777254 -2.680268 -1.429196 37 1 0 -0.393669 -3.497258 -0.680998 38 1 0 -1.004096 1.224590 -1.365563 39 1 0 -2.819730 0.022871 -2.546814 40 1 0 -5.979902 -1.316058 1.017939 41 1 0 -5.234272 -0.319398 -3.090994 42 1 0 -3.590543 2.121880 2.265732 43 1 0 3.044704 -1.204929 3.234275 44 1 0 -2.838531 4.479222 -1.087569 45 1 0 5.115714 -1.001254 2.275560 46 1 0 3.116040 -0.076035 -1.410371 47 1 0 7.257862 -0.309557 1.298661 48 1 0 5.280374 0.613668 -2.403699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.374832 0.000000 3 F 8.713749 4.692612 0.000000 4 O 4.604902 4.284589 6.318222 0.000000 5 N 4.986479 3.513606 6.153277 2.968962 0.000000 6 N 2.571344 5.331586 8.738929 3.152771 4.830926 7 N 5.895120 4.667188 6.499849 2.844031 1.360168 8 N 7.063736 4.745082 6.122865 4.797111 2.193728 9 N 9.370943 12.828993 15.829761 9.550796 11.097506 10 C 3.825167 2.902100 5.685878 1.414359 2.482049 11 C 2.850381 3.136068 6.379141 2.402493 3.851990 12 C 3.583205 2.938724 6.402251 2.413965 1.454327 13 C 4.979266 2.382565 4.147290 2.429984 2.888712 14 C 3.980465 4.187452 6.433236 2.811329 5.042435 15 C 1.765952 4.143896 7.840010 3.035811 4.304200 16 C 5.181379 1.367177 3.595842 3.744736 3.397584 17 C 6.228741 3.627797 3.621863 2.760779 3.669841 18 C 2.553631 6.231785 9.983672 4.403063 5.633587 19 C 6.485142 2.341567 2.351266 4.879252 4.437824 20 C 7.368569 4.120031 2.362315 4.150387 4.650921 21 C 5.847664 3.596546 5.912032 4.212147 1.348642 22 C 1.726249 5.953160 10.130255 5.125102 5.788478 23 C 7.451081 3.597393 1.350510 5.005549 4.948097 24 C 3.998266 7.613488 11.151958 5.198412 6.602177 25 C 7.021597 5.223999 6.445834 4.060176 2.098201 26 C 4.727425 8.699982 12.452897 6.571329 7.739427 27 C 4.991994 8.049074 11.108102 4.912333 6.683756 28 C 6.102525 9.977180 13.564945 7.493738 8.763930 29 C 6.310998 9.413634 12.337754 6.085789 7.844528 30 C 6.792131 10.306522 13.520932 7.292557 8.818328 31 C 8.217412 11.697866 14.786300 8.518328 10.060371 32 H 2.791910 2.397410 6.061763 3.312639 4.114601 33 H 3.252243 3.897943 7.449008 2.567305 2.078138 34 H 3.238939 2.309691 6.414161 3.358613 2.063615 35 H 4.435558 5.023146 7.000006 2.513556 5.202936 36 H 4.839529 4.024193 5.512314 3.091335 5.187460 37 H 3.919372 4.705915 7.118166 3.840964 5.952794 38 H 5.175150 4.615324 6.435293 0.973460 2.500348 39 H 6.450487 4.504585 4.503148 2.343380 3.903723 40 H 6.881926 2.574293 2.611811 5.849235 5.120103 41 H 8.328326 5.201787 2.598616 4.772054 5.462521 42 H 5.724578 3.167935 5.903326 4.867709 2.135651 43 H 2.458618 6.746501 11.075364 6.156716 6.580104 44 H 7.972564 6.230312 6.924568 4.664657 3.138189 45 H 4.460008 8.669922 12.680248 7.069950 7.986414 46 H 4.920182 7.439143 10.194348 3.981091 6.026165 47 H 6.802257 10.831023 14.553454 8.533255 9.672486 48 H 7.131513 9.895466 12.467036 6.237119 8.151007 6 7 8 9 10 6 N 0.000000 7 N 5.166866 0.000000 8 N 7.006780 2.258249 0.000000 9 N 7.619716 10.751828 12.806899 0.000000 10 C 3.233326 3.007474 4.455094 10.375496 0.000000 11 C 2.493447 4.501168 5.905121 10.051101 1.567819 12 C 3.560431 2.440951 3.614929 10.379250 1.552825 13 C 4.681056 3.414367 4.269091 11.832731 1.538628 14 C 3.019573 5.431264 6.978449 10.092437 2.563279 15 C 1.293619 4.934516 6.488211 8.876650 2.549667 16 C 5.525557 4.250043 4.455305 12.922550 2.577595 17 C 5.517247 3.730273 4.613741 12.248902 2.555307 18 C 1.381720 6.017986 7.775072 6.867780 4.425039 19 C 6.858408 5.163843 4.958348 14.229452 3.870154 20 C 6.852454 4.731764 5.099529 13.610800 3.850093 21 C 6.073181 2.208194 1.322431 12.337923 3.561422 22 C 2.314854 6.438227 7.890541 7.777811 4.777439 23 C 7.406448 5.339505 5.239584 14.517837 4.335370 24 C 2.459657 6.747950 8.659329 5.395310 5.537825 25 C 6.478414 1.325184 1.357603 11.855143 4.120233 26 C 3.746128 7.935659 9.750796 4.830113 6.831340 27 C 2.843519 6.554899 8.650079 4.833403 5.597764 28 C 4.883982 8.800644 10.696883 3.506895 7.932124 29 C 4.228838 7.574919 9.701133 3.508837 6.894638 30 C 5.086059 8.646348 10.681309 2.585355 7.967993 31 C 6.481901 9.782280 11.834154 1.155934 9.287401 32 H 3.324371 5.003739 6.036722 10.942602 2.149102 33 H 2.957652 2.723478 4.203668 9.385296 2.160046 34 H 3.981099 3.314721 3.930352 11.002644 2.198980 35 H 2.791067 5.337423 7.139610 9.306551 2.831447 36 H 4.057768 5.546375 6.905162 11.055157 2.779760 37 H 3.242978 6.435504 7.936979 10.131071 3.510158 38 H 3.794387 2.012213 4.114246 9.686367 1.951056 39 H 5.299558 3.628915 4.923644 11.563521 2.719751 40 H 7.585622 5.977435 5.476296 15.059639 4.730345 41 H 7.599325 5.325742 5.712694 14.037730 4.720628 42 H 6.395394 3.235953 2.149724 12.927719 3.950442 43 H 3.355833 7.261169 8.602011 7.744251 5.785288 44 H 7.205353 2.103975 2.151240 12.062794 4.962027 45 H 4.103640 8.346911 10.003521 5.629669 7.124884 46 H 2.469287 5.807673 7.973003 5.650542 4.815512 47 H 5.847355 9.752196 11.579994 3.487335 8.911915 48 H 4.858745 7.711560 9.900393 3.490871 7.220360 11 12 13 14 15 11 C 0.000000 12 C 2.561612 0.000000 13 C 2.532996 2.539907 0.000000 14 C 1.536541 3.920428 3.102199 0.000000 15 C 1.507362 2.885838 3.870361 2.500601 0.000000 16 C 3.179828 3.097187 1.393602 3.886952 4.485999 17 C 3.564084 3.663382 1.397678 3.630253 4.916903 18 C 3.683127 4.389650 5.904604 4.303215 2.227581 19 C 4.454730 4.403372 2.453060 4.906655 5.822962 20 C 4.739802 4.825255 2.442064 4.696816 6.168432 21 C 4.868281 2.543218 3.507231 6.082267 5.414252 22 C 3.926303 4.483236 6.164574 4.808149 2.447907 23 C 5.074988 5.096582 2.796790 5.220756 6.523424 24 C 4.945520 5.516267 7.046172 5.341861 3.590267 25 C 5.653142 3.489189 4.153511 6.575398 6.179400 26 C 6.176903 6.664855 8.343793 6.612791 4.737922 27 C 5.225028 5.763098 7.063755 5.384708 4.128479 28 C 7.368352 7.793637 9.450773 7.684110 5.986304 29 C 6.588141 7.035804 8.338496 6.652597 5.515025 30 C 7.553919 7.963811 9.457055 7.709889 6.320224 31 C 8.928454 9.288128 10.758738 9.013427 7.731310 32 H 1.092408 2.850932 2.628023 2.155787 2.110264 33 H 2.837422 1.090100 3.467244 4.165178 2.597272 34 H 2.757902 1.087350 2.870765 4.244354 3.046980 35 H 2.166346 4.179018 3.571572 1.088704 2.753745 36 H 2.174942 4.264647 2.737621 1.091692 3.451449 37 H 2.166872 4.717947 4.040259 1.091947 2.733388 38 H 3.234219 2.422578 2.762047 3.777043 3.749827 39 H 3.747376 3.906284 2.130991 3.612593 4.948964 40 H 5.169454 5.079226 3.427263 5.695111 6.461823 41 H 5.618707 5.737212 3.426414 5.389430 7.027461 42 H 5.029193 2.881977 3.792817 6.329089 5.570629 43 H 4.960351 5.339513 7.153824 5.855962 3.506539 44 H 6.510454 4.471781 4.957355 7.300818 7.032282 45 H 6.363321 6.849005 8.610100 6.918437 4.867162 46 H 4.574074 5.160732 6.220553 4.630639 3.722113 47 H 8.306751 8.700036 10.434017 8.655618 6.881913 48 H 7.049597 7.465634 8.589023 6.979586 6.144194 16 17 18 19 20 16 C 0.000000 17 C 2.368669 0.000000 18 C 6.631069 6.827358 0.000000 19 C 1.384169 2.785773 7.992964 0.000000 20 C 2.753246 1.392309 8.162519 2.424680 0.000000 21 C 3.561691 4.222060 6.814659 4.300527 4.869342 22 C 6.622062 7.279438 1.372738 7.975179 8.543595 23 C 2.363210 2.386497 8.648362 1.385915 1.384965 24 C 7.910032 7.815402 1.472695 9.265763 9.186271 25 C 4.749725 4.286690 7.296756 5.390939 4.973766 26 C 9.123415 9.175728 2.513624 10.491245 10.541619 27 C 8.115252 7.602867 2.486475 9.425337 8.980357 28 C 10.321887 10.175674 3.784716 11.683872 11.556150 29 C 9.439826 8.778545 3.766617 10.734046 10.146988 30 C 10.472816 10.006411 4.282458 11.803230 11.385768 31 C 11.820228 11.228221 5.711859 13.137285 12.599140 32 H 2.755673 3.827914 4.319163 3.972018 4.791824 33 H 4.141680 4.491587 3.582329 5.471854 5.747005 34 H 2.931319 4.177863 4.658920 4.214874 5.177642 35 H 4.609711 3.855611 4.113641 5.637403 5.021522 36 H 3.446051 2.997800 5.365859 4.230596 3.857702 37 H 4.605122 4.626633 4.329551 5.568062 5.583020 38 H 4.039134 2.949035 4.907144 5.102864 4.267799 39 H 3.348236 1.081449 6.631575 3.867180 2.146517 40 H 2.152790 3.867037 8.638298 1.081315 3.408736 41 H 3.835201 2.165756 8.938626 3.397056 1.082074 42 H 3.455537 4.690121 7.065353 4.116236 5.214114 43 H 7.526768 8.307250 2.214088 8.868143 9.557430 44 H 5.639695 4.839686 8.026462 6.169712 5.426054 45 H 9.244772 9.563403 2.744465 10.612112 10.901076 46 H 7.357440 6.646061 2.674343 8.624662 8.013968 47 H 11.251610 11.204430 4.658814 12.621009 12.582633 48 H 9.781484 8.864078 4.632772 11.023644 10.202087 21 22 23 24 25 21 C 0.000000 22 C 6.799313 0.000000 23 C 4.880249 8.821324 0.000000 24 C 7.835196 2.542972 9.810863 0.000000 25 C 2.096791 7.638867 5.464711 8.018923 0.000000 26 C 8.907660 3.040228 11.111654 1.403916 9.165192 27 C 7.989725 3.776213 9.780814 1.403797 7.818749 28 C 9.957260 4.422353 12.222437 2.427967 10.003327 29 C 9.143092 4.959416 11.022389 2.427021 8.782218 30 C 10.071521 5.229211 12.190636 2.809957 9.835879 31 C 11.307882 6.634759 13.465832 4.239377 10.923106 32 H 4.890299 4.234062 4.822851 5.696427 6.025249 33 H 3.250642 3.761090 6.129072 4.598077 3.889336 34 H 2.660895 4.430951 5.164254 5.930434 4.150266 35 H 6.369019 4.908804 5.779552 4.902304 6.536262 36 H 6.089245 5.825121 4.375208 6.403340 6.556338 37 H 6.962163 4.715193 5.974830 5.370064 7.595357 38 H 3.731959 5.617048 5.159864 5.594709 3.218175 39 H 4.666315 7.275497 3.370305 7.451617 4.296448 40 H 4.781657 8.469595 2.160110 9.974121 6.110420 41 H 5.678860 9.422713 2.140559 9.868464 5.463203 42 H 1.079146 6.846648 4.943134 8.203026 3.154324 43 H 7.506717 1.078228 9.778925 2.947369 8.411036 44 H 3.138851 8.478818 6.046377 8.613740 1.079088 45 H 9.070436 2.749793 11.349050 2.162911 9.552615 46 H 7.363816 4.037548 8.881832 2.146486 7.082885 47 H 10.823624 5.084200 13.209922 3.409562 10.929909 48 H 9.461727 5.897621 11.181592 3.408446 8.872933 26 27 28 29 30 26 C 0.000000 27 C 2.414166 0.000000 28 C 1.386002 2.789555 0.000000 29 C 2.786717 1.387289 2.423577 0.000000 30 C 2.415470 2.417136 1.403354 1.402112 0.000000 31 C 3.722173 3.725210 2.455022 2.456531 1.429422 32 H 6.818990 6.147213 8.086283 7.526787 8.404742 33 H 5.703680 4.876369 6.796043 6.116311 6.981603 34 H 6.965497 6.393829 8.187648 7.706177 8.522829 35 H 6.232943 4.691910 7.170125 5.874514 7.024480 36 H 7.692589 6.369840 8.748039 7.606515 8.718758 37 H 6.519690 5.562115 7.611955 6.806507 7.745555 38 H 6.931334 5.233998 7.783901 6.314107 7.522696 39 H 8.842647 7.059317 9.735566 8.143786 9.432139 40 H 11.139478 10.242791 12.380444 11.577958 12.590173 41 H 11.249095 9.534424 12.192829 10.625590 11.916720 42 H 9.208520 8.519225 10.339407 9.729254 10.584213 43 H 2.934786 4.313753 4.267572 5.314945 5.304848 44 H 9.760821 8.266987 10.491942 9.113896 10.201499 45 H 1.083222 3.402181 2.130232 3.869768 3.389785 46 H 3.391648 1.082112 3.871615 2.147582 3.400668 47 H 2.147183 3.872536 1.083003 3.404169 2.155724 48 H 3.869816 2.147296 3.404302 1.083108 2.154415 31 32 33 34 35 31 C 0.000000 32 H 9.804880 0.000000 33 H 8.297238 3.330286 0.000000 34 H 9.887327 2.631776 1.775726 0.000000 35 H 8.264243 3.058986 4.238230 4.726869 0.000000 36 H 9.995460 2.500529 4.733629 4.565673 1.774975 37 H 9.050935 2.481795 4.881669 4.880115 1.773020 38 H 8.690741 4.052147 2.548180 3.479503 3.460422 39 H 10.585770 4.280894 4.530825 4.634915 3.521963 40 H 13.950434 4.507797 6.148412 4.687148 6.517260 41 H 13.068934 5.763176 6.599796 6.179945 5.573521 42 H 11.867671 4.820059 3.650185 2.564501 6.774285 43 H 6.639860 5.170737 4.581104 5.189654 5.970070 44 H 11.195380 6.962367 4.777917 5.200713 7.147352 45 H 4.583323 6.851862 5.921895 6.983412 6.697640 46 H 4.601372 5.580896 4.381737 5.899683 3.839586 47 H 2.673607 8.963460 7.690482 9.025839 8.186615 48 H 2.676163 8.053461 6.599394 8.238317 6.088446 36 37 38 39 40 36 H 0.000000 37 H 1.772450 0.000000 38 H 3.981173 4.810103 0.000000 39 H 3.105285 4.664585 2.477096 0.000000 40 H 5.050920 6.232979 6.074094 4.948423 0.000000 41 H 4.504027 6.272027 4.822385 2.498659 4.293323 42 H 6.324646 7.104783 4.547652 5.306655 4.368690 43 H 6.868469 5.692675 6.591954 8.325868 9.293439 44 H 7.245780 8.352657 3.746340 4.689223 6.920018 45 H 8.003582 6.732353 7.460847 9.342130 11.171097 46 H 5.543169 4.955281 4.320782 6.044390 9.495816 47 H 9.731125 8.522113 8.815421 10.791480 13.278940 48 H 7.849191 7.215412 6.398869 8.122882 11.925824 41 42 43 44 45 41 H 0.000000 42 H 6.111971 0.000000 43 H 10.456321 7.485469 0.000000 44 H 5.725385 4.167399 9.252047 0.000000 45 H 11.678487 9.249485 2.291223 10.228210 0.000000 46 H 8.521235 7.957564 4.780401 7.504098 4.294277 47 H 13.240944 11.159525 4.722181 11.426445 2.453890 48 H 10.578317 10.137626 6.331846 9.087977 4.952833 46 47 48 46 H 0.000000 47 H 4.954601 0.000000 48 H 2.479261 4.297705 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820405 0.0621387 0.0595356 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.7583585821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.6999905742 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.14D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000067 0.000131 -0.000262 Rot= 1.000000 0.000164 0.000002 -0.000038 Ang= 0.02 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86155392 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000074726 0.000019544 -0.000009667 2 9 -0.000010910 -0.000014543 0.000019515 3 9 -0.000012251 0.000000730 -0.000003388 4 8 0.000027157 0.000103871 -0.000021759 5 7 -0.000095943 -0.000026858 -0.000029890 6 7 -0.000047508 0.000022294 -0.000002022 7 7 0.000027655 -0.000127108 0.000064977 8 7 -0.000032151 0.000051846 0.000005109 9 7 0.000025833 -0.000017171 0.000064555 10 6 0.000148207 -0.000019973 0.000053590 11 6 0.000093078 -0.000136022 -0.000030075 12 6 0.000011662 0.000148797 0.000020177 13 6 -0.000085987 0.000020659 0.000000602 14 6 -0.000032396 -0.000115152 -0.000003054 15 6 -0.000035085 0.000024566 0.000020463 16 6 0.000010724 0.000002134 -0.000033026 17 6 -0.000024385 0.000004517 -0.000034385 18 6 0.000052271 -0.000018447 -0.000023631 19 6 -0.000002950 0.000006314 0.000009165 20 6 0.000012551 0.000000402 0.000015789 21 6 0.000108906 0.000040083 0.000033526 22 6 0.000022651 0.000016163 0.000055735 23 6 0.000011477 0.000001210 -0.000010881 24 6 -0.000000342 -0.000003917 0.000029896 25 6 0.000017548 0.000019500 -0.000046183 26 6 -0.000004439 -0.000019357 0.000017243 27 6 -0.000021126 0.000027347 0.000005996 28 6 0.000006523 0.000012619 -0.000012984 29 6 0.000019098 0.000011700 -0.000029514 30 6 0.000028307 -0.000025758 0.000087539 31 6 -0.000064367 0.000034632 -0.000133951 32 1 -0.000015059 0.000035666 -0.000024505 33 1 -0.000050589 0.000044757 0.000030793 34 1 0.000034141 -0.000037198 -0.000020160 35 1 0.000006896 0.000037525 -0.000010071 36 1 -0.000007901 0.000025303 -0.000001204 37 1 -0.000010504 0.000026337 0.000002097 38 1 0.000000019 -0.000075266 -0.000011657 39 1 -0.000022057 -0.000021061 0.000026036 40 1 0.000001091 0.000002684 -0.000006417 41 1 -0.000019313 -0.000004694 0.000006830 42 1 -0.000018439 -0.000063499 -0.000039955 43 1 0.000032975 0.000009840 -0.000026263 44 1 -0.000002743 -0.000000497 0.000008107 45 1 -0.000012912 -0.000017207 -0.000009088 46 1 -0.000000055 -0.000006554 -0.000003584 47 1 0.000000500 -0.000000705 -0.000003613 48 1 0.000004870 -0.000000051 0.000003187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148797 RMS 0.000042387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154665 RMS 0.000029707 Search for a local minimum. Step number 10 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.03D-06 DEPred=-1.43D-06 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.6425D-01 5.4517D-02 Trust test= 7.17D-01 RLast= 1.82D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00125 0.00252 0.00267 0.00410 0.00701 Eigenvalues --- 0.00836 0.01019 0.01231 0.01298 0.01490 Eigenvalues --- 0.01695 0.01738 0.01755 0.01829 0.02033 Eigenvalues --- 0.02053 0.02109 0.02115 0.02122 0.02145 Eigenvalues --- 0.02154 0.02156 0.02166 0.02186 0.02194 Eigenvalues --- 0.02206 0.02229 0.02239 0.02279 0.02285 Eigenvalues --- 0.02288 0.02379 0.02462 0.02505 0.02656 Eigenvalues --- 0.02984 0.04014 0.04235 0.04796 0.04913 Eigenvalues --- 0.05040 0.05393 0.05583 0.05648 0.05713 Eigenvalues --- 0.06151 0.06714 0.08137 0.09408 0.13116 Eigenvalues --- 0.15851 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16010 0.16042 0.16179 0.16350 0.17268 Eigenvalues --- 0.18190 0.18832 0.21164 0.22016 0.22409 Eigenvalues --- 0.22885 0.22963 0.23264 0.23510 0.23851 Eigenvalues --- 0.23985 0.24409 0.24675 0.24822 0.24964 Eigenvalues --- 0.25000 0.25003 0.25085 0.25182 0.25400 Eigenvalues --- 0.26405 0.27459 0.28254 0.28563 0.29152 Eigenvalues --- 0.31139 0.32073 0.33164 0.34146 0.34605 Eigenvalues --- 0.34635 0.34806 0.34989 0.35271 0.35404 Eigenvalues --- 0.35602 0.35623 0.35638 0.35722 0.35757 Eigenvalues --- 0.35795 0.36073 0.36100 0.36221 0.36233 Eigenvalues --- 0.36475 0.39822 0.41028 0.41403 0.42119 Eigenvalues --- 0.42902 0.43882 0.44993 0.45063 0.45142 Eigenvalues --- 0.46408 0.46924 0.47180 0.47507 0.47570 Eigenvalues --- 0.47998 0.48202 0.48554 0.49033 0.50873 Eigenvalues --- 0.51583 0.53434 0.54233 0.54898 0.57663 Eigenvalues --- 0.61136 0.65864 1.30417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.60692012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09202 0.30891 -0.19063 -0.25906 0.01417 RFO-DIIS coefs: 0.01141 0.02093 0.01005 0.00417 -0.01198 Iteration 1 RMS(Cart)= 0.00372899 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33716 -0.00000 0.00006 -0.00002 0.00004 3.33721 R2 3.26214 0.00007 -0.00013 0.00021 0.00008 3.26222 R3 2.58359 0.00002 -0.00003 0.00003 -0.00001 2.58358 R4 2.55209 0.00001 -0.00001 0.00002 0.00001 2.55210 R5 2.67275 0.00005 -0.00009 0.00016 0.00007 2.67282 R6 1.83957 -0.00007 -0.00000 -0.00009 -0.00009 1.83948 R7 2.57034 -0.00010 0.00017 -0.00020 -0.00003 2.57031 R8 2.74828 -0.00009 0.00003 -0.00018 -0.00015 2.74813 R9 2.54856 -0.00007 0.00011 -0.00013 -0.00001 2.54855 R10 2.44459 -0.00002 0.00001 -0.00002 -0.00001 2.44458 R11 2.61107 0.00002 -0.00011 0.00008 -0.00003 2.61104 R12 2.50424 0.00002 -0.00007 0.00005 -0.00002 2.50422 R13 2.49903 0.00005 -0.00010 0.00009 -0.00001 2.49902 R14 2.56550 0.00003 0.00002 0.00005 0.00007 2.56557 R15 2.18440 -0.00001 -0.00000 -0.00000 -0.00001 2.18439 R16 2.96275 0.00002 -0.00040 0.00037 -0.00003 2.96272 R17 2.93441 0.00005 -0.00062 0.00044 -0.00018 2.93423 R18 2.90758 0.00014 -0.00056 0.00062 0.00006 2.90765 R19 2.90364 0.00002 0.00005 0.00007 0.00012 2.90376 R20 2.84850 -0.00004 -0.00010 0.00001 -0.00009 2.84841 R21 2.06435 -0.00002 0.00001 -0.00005 -0.00004 2.06432 R22 2.05999 -0.00004 0.00009 -0.00013 -0.00004 2.05995 R23 2.05479 -0.00001 0.00001 -0.00004 -0.00003 2.05477 R24 2.63353 0.00001 -0.00003 0.00004 0.00001 2.63354 R25 2.64123 0.00003 -0.00005 0.00010 0.00005 2.64128 R26 2.05735 0.00003 -0.00004 0.00006 0.00002 2.05737 R27 2.06300 0.00000 0.00002 0.00001 0.00002 2.06302 R28 2.06348 -0.00003 0.00008 -0.00008 -0.00000 2.06348 R29 2.61570 0.00000 -0.00002 0.00001 -0.00001 2.61569 R30 2.63108 0.00001 -0.00001 0.00002 0.00001 2.63110 R31 2.04364 -0.00004 0.00003 -0.00011 -0.00007 2.04357 R32 2.59410 0.00002 -0.00002 0.00003 0.00001 2.59411 R33 2.78299 -0.00002 -0.00004 -0.00002 -0.00006 2.78293 R34 2.61900 -0.00001 0.00002 -0.00004 -0.00002 2.61898 R35 2.04339 -0.00001 -0.00001 -0.00001 -0.00001 2.04338 R36 2.61720 -0.00002 0.00003 -0.00006 -0.00003 2.61717 R37 2.04482 -0.00000 -0.00001 0.00000 -0.00001 2.04481 R38 2.03929 -0.00000 -0.00000 -0.00000 -0.00000 2.03929 R39 2.03756 -0.00000 0.00002 -0.00001 0.00001 2.03757 R40 2.65302 -0.00001 -0.00002 0.00000 -0.00002 2.65300 R41 2.65279 0.00002 -0.00005 0.00003 -0.00001 2.65278 R42 2.03918 -0.00001 0.00001 -0.00002 -0.00000 2.03918 R43 2.61916 0.00002 -0.00000 0.00003 0.00003 2.61920 R44 2.04699 -0.00000 0.00001 -0.00001 -0.00000 2.04699 R45 2.62160 0.00001 -0.00003 0.00003 0.00001 2.62160 R46 2.04490 0.00000 0.00003 -0.00001 0.00002 2.04492 R47 2.65195 -0.00000 0.00000 -0.00001 -0.00001 2.65195 R48 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R49 2.64961 -0.00000 0.00002 -0.00001 0.00001 2.64962 R50 2.04678 -0.00000 0.00001 -0.00001 -0.00000 2.04678 R51 2.70122 -0.00000 -0.00002 0.00001 -0.00001 2.70120 A1 1.55337 -0.00000 -0.00002 0.00003 0.00002 1.55338 A2 1.88788 0.00001 0.00013 0.00007 0.00020 1.88808 A3 2.09878 -0.00013 0.00021 -0.00038 -0.00018 2.09860 A4 1.90610 0.00004 -0.00005 0.00010 0.00004 1.90614 A5 2.27312 0.00009 -0.00022 0.00036 0.00013 2.27325 A6 1.96698 0.00001 -0.00008 0.00009 0.00001 1.96698 A7 1.79352 0.00001 -0.00001 -0.00001 -0.00001 1.79350 A8 1.79680 -0.00003 0.00007 -0.00009 -0.00001 1.79679 A9 1.87148 -0.00002 0.00014 0.00005 0.00018 1.87166 A10 1.89892 -0.00000 0.00042 -0.00020 0.00021 1.89913 A11 1.93173 0.00003 -0.00039 0.00038 -0.00002 1.93172 A12 1.92581 0.00006 -0.00075 0.00064 -0.00011 1.92571 A13 1.90678 -0.00001 0.00019 -0.00025 -0.00006 1.90671 A14 1.92838 -0.00006 0.00038 -0.00058 -0.00020 1.92818 A15 1.94282 0.00001 0.00001 0.00002 0.00004 1.94286 A16 1.95477 -0.00008 0.00002 -0.00014 -0.00012 1.95465 A17 1.85706 0.00000 0.00037 -0.00042 -0.00005 1.85701 A18 1.92805 0.00008 -0.00049 0.00059 0.00010 1.92815 A19 1.90246 -0.00002 0.00010 -0.00016 -0.00006 1.90240 A20 1.87540 0.00001 0.00003 0.00006 0.00009 1.87549 A21 1.94102 -0.00008 0.00005 -0.00018 -0.00013 1.94089 A22 1.89674 -0.00004 0.00027 -0.00053 -0.00026 1.89648 A23 1.87957 0.00008 -0.00021 0.00044 0.00022 1.87979 A24 1.89119 0.00008 0.00008 0.00039 0.00047 1.89165 A25 1.94740 -0.00003 -0.00020 -0.00005 -0.00025 1.94715 A26 1.90721 -0.00002 0.00003 -0.00008 -0.00005 1.90716 A27 2.14643 -0.00004 0.00017 -0.00022 -0.00005 2.14638 A28 2.11009 0.00007 -0.00030 0.00039 0.00010 2.11019 A29 2.02665 -0.00004 0.00013 -0.00018 -0.00005 2.02660 A30 1.92067 -0.00003 -0.00006 -0.00015 -0.00021 1.92045 A31 1.92946 -0.00002 0.00018 -0.00016 0.00002 1.92947 A32 1.91806 0.00000 0.00005 0.00005 0.00010 1.91817 A33 1.90222 0.00001 0.00009 -0.00008 0.00001 1.90223 A34 1.89881 0.00002 -0.00014 0.00018 0.00004 1.89885 A35 1.89410 0.00002 -0.00012 0.00017 0.00005 1.89414 A36 1.98045 0.00001 0.00002 -0.00003 -0.00001 1.98044 A37 2.11009 0.00002 -0.00025 0.00018 -0.00007 2.11002 A38 2.19259 -0.00003 0.00023 -0.00015 0.00007 2.19267 A39 2.08232 0.00002 0.00001 0.00002 0.00003 2.08235 A40 2.03599 -0.00003 0.00008 -0.00013 -0.00005 2.03594 A41 2.16487 0.00002 -0.00009 0.00011 0.00002 2.16489 A42 2.13209 0.00001 -0.00006 0.00006 0.00001 2.13210 A43 2.05906 -0.00000 -0.00012 0.00003 -0.00009 2.05897 A44 2.09201 -0.00000 0.00017 -0.00010 0.00008 2.09209 A45 1.99604 -0.00000 0.00010 -0.00004 0.00006 1.99611 A46 2.07663 0.00000 0.00006 -0.00002 0.00005 2.07668 A47 2.21044 -0.00000 -0.00016 0.00005 -0.00011 2.21033 A48 2.04387 0.00001 0.00001 0.00001 0.00002 2.04389 A49 2.11481 0.00000 -0.00002 0.00003 0.00000 2.11481 A50 2.12450 -0.00001 0.00001 -0.00003 -0.00002 2.12448 A51 2.06777 0.00001 -0.00002 0.00004 0.00002 2.06780 A52 2.12319 0.00002 -0.00013 0.00013 -0.00000 2.12319 A53 2.09222 -0.00003 0.00015 -0.00017 -0.00002 2.09220 A54 1.92727 -0.00000 -0.00003 0.00001 -0.00001 1.92726 A55 2.14360 -0.00003 0.00018 -0.00021 -0.00003 2.14357 A56 2.21229 0.00003 -0.00016 0.00020 0.00005 2.21234 A57 1.92790 -0.00002 -0.00001 -0.00005 -0.00006 1.92783 A58 2.10716 0.00005 -0.00010 0.00026 0.00015 2.10731 A59 2.24811 -0.00004 0.00011 -0.00021 -0.00010 2.24802 A60 2.06749 0.00000 -0.00004 0.00003 -0.00001 2.06749 A61 2.08458 0.00000 0.00002 0.00001 0.00003 2.08461 A62 2.13111 -0.00001 0.00002 -0.00005 -0.00002 2.13109 A63 2.12567 0.00000 -0.00012 0.00006 -0.00006 2.12561 A64 2.08763 -0.00001 0.00003 -0.00005 -0.00003 2.08760 A65 2.06989 0.00001 0.00009 -0.00000 0.00009 2.06997 A66 2.00096 -0.00002 0.00000 -0.00000 -0.00000 2.00096 A67 2.12543 0.00002 -0.00005 0.00005 -0.00001 2.12543 A68 2.15678 0.00000 0.00005 -0.00004 0.00001 2.15679 A69 2.11145 -0.00001 -0.00005 -0.00000 -0.00005 2.11140 A70 2.09937 -0.00001 -0.00005 -0.00004 -0.00009 2.09928 A71 2.07229 0.00002 0.00010 0.00005 0.00014 2.07244 A72 2.10861 -0.00000 -0.00004 -0.00000 -0.00004 2.10857 A73 2.07426 0.00000 0.00006 -0.00002 0.00004 2.07430 A74 2.10032 0.00000 -0.00002 0.00002 -0.00001 2.10031 A75 2.09411 -0.00000 -0.00002 -0.00000 -0.00002 2.09409 A76 2.10035 0.00000 -0.00001 0.00003 0.00002 2.10037 A77 2.08871 -0.00000 0.00003 -0.00003 0.00000 2.08871 A78 2.09645 -0.00001 -0.00002 -0.00001 -0.00003 2.09642 A79 2.09847 0.00001 -0.00000 0.00003 0.00003 2.09850 A80 2.08826 -0.00000 0.00002 -0.00002 0.00000 2.08826 A81 2.08583 0.00001 0.00003 0.00002 0.00005 2.08589 A82 2.09684 0.00003 -0.00001 0.00001 0.00001 2.09685 A83 2.10051 -0.00004 -0.00002 -0.00004 -0.00006 2.10044 A84 3.14206 -0.00015 -0.00023 -0.00175 -0.00198 3.14008 A85 3.14106 -0.00000 -0.00002 0.00001 -0.00001 3.14104 D1 0.00819 -0.00002 -0.00029 -0.00055 -0.00084 0.00736 D2 -3.12291 -0.00001 0.00041 -0.00065 -0.00024 -3.12315 D3 -0.00788 0.00002 0.00033 0.00028 0.00060 -0.00728 D4 3.12795 0.00000 -0.00068 0.00031 -0.00037 3.12758 D5 -2.78942 -0.00003 0.00367 -0.00181 0.00186 -2.78756 D6 -0.70652 0.00003 0.00309 -0.00113 0.00196 -0.70456 D7 1.41546 -0.00003 0.00358 -0.00174 0.00184 1.41730 D8 3.05380 0.00003 -0.00029 0.00010 -0.00020 3.05361 D9 0.01071 0.00001 0.00041 -0.00062 -0.00021 0.01050 D10 -1.03768 -0.00003 -0.00062 -0.00065 -0.00128 -1.03895 D11 1.04267 0.00000 -0.00033 -0.00062 -0.00095 1.04173 D12 3.10680 -0.00000 -0.00027 -0.00076 -0.00103 3.10577 D13 1.98197 -0.00002 -0.00148 0.00020 -0.00127 1.98069 D14 -2.22087 0.00002 -0.00118 0.00024 -0.00095 -2.22181 D15 -0.15675 0.00001 -0.00112 0.00009 -0.00103 -0.15777 D16 -0.01581 -0.00001 -0.00049 0.00079 0.00030 -0.01551 D17 3.13109 -0.00004 0.00053 -0.00091 -0.00039 3.13070 D18 -3.04589 -0.00001 0.00026 0.00004 0.00031 -3.04558 D19 0.10101 -0.00004 0.00128 -0.00166 -0.00038 0.10063 D20 -0.00608 0.00002 0.00017 0.00066 0.00083 -0.00526 D21 3.12444 0.00001 -0.00058 0.00077 0.00019 3.12463 D22 -0.00022 -0.00001 0.00009 -0.00044 -0.00035 -0.00057 D23 -3.13048 -0.00000 -0.00009 0.00004 -0.00005 -3.13053 D24 -0.00249 -0.00000 -0.00021 0.00027 0.00006 -0.00243 D25 3.13358 -0.00000 -0.00006 0.00010 0.00004 3.13362 D26 0.01327 0.00000 0.00034 -0.00059 -0.00024 0.01303 D27 -3.13388 0.00004 -0.00073 0.00120 0.00047 -3.13341 D28 -0.00663 0.00000 -0.00008 0.00019 0.00011 -0.00652 D29 3.14059 0.00000 -0.00023 0.00036 0.00013 3.14072 D30 -0.88518 -0.00002 0.00026 -0.00035 -0.00009 -0.88527 D31 1.28304 0.00003 -0.00037 0.00034 -0.00003 1.28301 D32 -2.95572 -0.00000 -0.00010 0.00009 -0.00001 -2.95573 D33 -2.95071 -0.00004 0.00009 -0.00049 -0.00040 -2.95111 D34 -0.78249 0.00001 -0.00054 0.00020 -0.00033 -0.78283 D35 1.26193 -0.00002 -0.00027 -0.00005 -0.00032 1.26161 D36 1.20913 0.00001 -0.00003 -0.00001 -0.00004 1.20909 D37 -2.90584 0.00005 -0.00065 0.00068 0.00002 -2.90581 D38 -0.86141 0.00002 -0.00038 0.00042 0.00004 -0.86137 D39 1.22180 -0.00003 -0.00013 -0.00039 -0.00052 1.22127 D40 -0.86187 0.00001 -0.00054 0.00012 -0.00042 -0.86228 D41 -2.96233 -0.00000 -0.00050 0.00000 -0.00050 -2.96283 D42 -3.01273 -0.00002 -0.00015 -0.00008 -0.00023 -3.01297 D43 1.18679 0.00002 -0.00055 0.00043 -0.00013 1.18666 D44 -0.91367 0.00001 -0.00052 0.00031 -0.00021 -0.91388 D45 -0.90223 -0.00003 -0.00015 -0.00036 -0.00051 -0.90275 D46 -2.98590 0.00001 -0.00056 0.00015 -0.00041 -2.98631 D47 1.19683 -0.00000 -0.00053 0.00004 -0.00049 1.19634 D48 -3.06119 0.00001 -0.00090 0.00024 -0.00066 -3.06185 D49 0.08611 0.00001 -0.00114 0.00047 -0.00067 0.08543 D50 1.16514 0.00001 -0.00095 0.00011 -0.00083 1.16431 D51 -1.97074 0.00001 -0.00119 0.00034 -0.00085 -1.97159 D52 -0.95665 -0.00002 -0.00038 -0.00015 -0.00053 -0.95719 D53 2.19065 -0.00002 -0.00062 0.00007 -0.00055 2.19010 D54 1.11660 -0.00002 -0.00053 0.00076 0.00023 1.11683 D55 -0.98554 -0.00000 -0.00072 0.00106 0.00034 -0.98520 D56 -3.07591 -0.00001 -0.00071 0.00091 0.00021 -3.07570 D57 -1.06663 0.00002 -0.00020 0.00048 0.00029 -1.06635 D58 3.11441 0.00004 -0.00038 0.00078 0.00040 3.11480 D59 1.02404 0.00003 -0.00038 0.00064 0.00026 1.02430 D60 -3.12347 -0.00002 -0.00000 0.00016 0.00015 -3.12332 D61 1.05757 -0.00001 -0.00019 0.00045 0.00026 1.05783 D62 -1.03280 -0.00002 -0.00018 0.00031 0.00013 -1.03267 D63 1.84982 -0.00001 0.00055 0.00027 0.00081 1.85063 D64 -1.27994 -0.00000 0.00134 0.00014 0.00149 -1.27846 D65 -2.25694 -0.00001 0.00021 0.00064 0.00084 -2.25609 D66 0.89649 0.00001 0.00101 0.00051 0.00152 0.89801 D67 -0.18357 0.00002 0.00007 0.00082 0.00088 -0.18268 D68 2.96986 0.00003 0.00087 0.00069 0.00156 2.97142 D69 0.00512 -0.00001 0.00023 -0.00033 -0.00010 0.00501 D70 -3.14105 -0.00001 0.00022 -0.00027 -0.00005 -3.14110 D71 3.14126 -0.00001 0.00045 -0.00054 -0.00009 3.14117 D72 -0.00491 -0.00001 0.00045 -0.00048 -0.00003 -0.00494 D73 3.14006 0.00001 -0.00014 0.00021 0.00006 3.14013 D74 0.00634 0.00001 -0.00032 0.00032 0.00001 0.00635 D75 0.00380 0.00001 -0.00037 0.00041 0.00005 0.00385 D76 -3.12992 0.00001 -0.00054 0.00053 -0.00001 -3.12993 D77 3.13958 0.00000 -0.00022 0.00029 0.00006 3.13965 D78 0.00043 0.00000 -0.00017 0.00021 0.00004 0.00047 D79 0.00245 0.00000 -0.00022 0.00023 0.00001 0.00246 D80 -3.13670 0.00000 -0.00016 0.00015 -0.00001 -3.13671 D81 -0.00041 -0.00000 0.00007 -0.00012 -0.00004 -0.00045 D82 3.14112 -0.00000 0.00003 -0.00008 -0.00006 3.14106 D83 3.13317 -0.00000 0.00025 -0.00023 0.00001 3.13318 D84 -0.00849 -0.00000 0.00020 -0.00020 -0.00000 -0.00849 D85 0.00643 -0.00001 -0.00031 0.00002 -0.00029 0.00614 D86 -3.12881 0.00001 0.00080 -0.00002 0.00078 -3.12803 D87 3.13566 -0.00002 -0.00011 -0.00051 -0.00061 3.13504 D88 0.00042 -0.00000 0.00100 -0.00055 0.00046 0.00087 D89 -2.97301 0.00003 0.00441 0.00053 0.00495 -2.96807 D90 0.17180 0.00003 0.00427 0.00077 0.00504 0.17684 D91 0.18145 0.00004 0.00420 0.00108 0.00528 0.18674 D92 -2.95691 0.00004 0.00406 0.00132 0.00538 -2.95154 D93 -3.14107 0.00000 -0.00007 0.00001 -0.00006 -3.14113 D94 0.00133 0.00000 -0.00011 0.00011 -0.00000 0.00132 D95 -0.00193 0.00000 -0.00013 0.00009 -0.00004 -0.00197 D96 3.14046 0.00000 -0.00017 0.00019 0.00002 3.14049 D97 3.14011 -0.00000 0.00014 -0.00006 0.00008 3.14018 D98 -0.00230 -0.00000 0.00018 -0.00016 0.00002 -0.00228 D99 -0.00142 -0.00000 0.00018 -0.00009 0.00009 -0.00133 D100 3.13936 -0.00000 0.00022 -0.00019 0.00003 3.13939 D101 -3.13057 0.00001 0.00018 0.00023 0.00041 -3.13017 D102 0.02381 0.00001 0.00048 0.00032 0.00080 0.02460 D103 0.00783 0.00000 0.00033 -0.00001 0.00032 0.00814 D104 -3.12098 0.00001 0.00062 0.00008 0.00070 -3.12028 D105 3.13161 -0.00001 -0.00016 -0.00022 -0.00038 3.13123 D106 -0.00844 -0.00001 -0.00027 -0.00019 -0.00046 -0.00890 D107 -0.00687 -0.00000 -0.00030 0.00001 -0.00029 -0.00715 D108 3.13628 -0.00000 -0.00041 0.00004 -0.00037 3.13591 D109 -0.00363 -0.00000 -0.00014 0.00002 -0.00012 -0.00375 D110 -3.13887 0.00000 0.00004 0.00004 0.00008 -3.13879 D111 3.12537 -0.00001 -0.00043 -0.00007 -0.00050 3.12487 D112 -0.00987 -0.00000 -0.00025 -0.00005 -0.00031 -0.01018 D113 0.00174 0.00000 0.00009 -0.00003 0.00006 0.00180 D114 -3.13892 0.00000 0.00007 0.00001 0.00008 -3.13884 D115 -3.14143 0.00000 0.00020 -0.00005 0.00015 -3.14128 D116 0.00110 0.00000 0.00018 -0.00001 0.00017 0.00126 D117 -0.00165 -0.00000 -0.00008 -0.00003 -0.00011 -0.00176 D118 -3.14091 -0.00000 0.00003 -0.00003 -0.00000 -3.14092 D119 3.13363 -0.00000 -0.00025 -0.00005 -0.00030 3.13333 D120 -0.00563 -0.00000 -0.00015 -0.00005 -0.00020 -0.00583 D121 0.00259 0.00000 0.00010 0.00004 0.00014 0.00273 D122 -3.14134 0.00000 -0.00000 0.00004 0.00003 -3.14131 D123 -3.13993 0.00000 0.00012 -0.00000 0.00012 -3.13981 D124 -0.00068 0.00000 0.00002 -0.00000 0.00002 -0.00066 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.024203 0.001800 NO RMS Displacement 0.003729 0.001200 NO Predicted change in Energy=-9.837294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712788 -1.639877 2.588680 2 9 0 -3.539282 -1.008223 1.779234 3 9 0 -7.034508 -1.022864 -1.351790 4 8 0 -0.848724 0.263826 -1.303160 5 7 0 -2.109988 2.025330 0.726401 6 7 0 1.560039 -1.073850 0.227829 7 7 0 -1.839956 2.765285 -0.382455 8 7 0 -3.619123 3.617427 0.716731 9 7 0 8.672971 0.922308 -1.639631 10 6 0 -1.532688 -0.218555 -0.162978 11 6 0 -0.879413 -1.589927 0.225070 12 6 0 -1.364523 0.805298 0.992189 13 6 0 -3.023288 -0.437256 -0.475643 14 6 0 -0.790782 -2.529477 -0.987591 15 6 0 0.478903 -1.410427 0.853366 16 6 0 -3.952688 -0.819854 0.489747 17 6 0 -3.517957 -0.263986 -1.771350 18 6 0 2.650852 -0.965204 1.068914 19 6 0 -5.297546 -1.023125 0.232943 20 6 0 -4.861036 -0.456501 -2.083796 21 6 0 -3.181487 2.546814 1.357877 22 6 0 2.377991 -1.231509 2.387647 23 6 0 -5.727354 -0.832442 -1.070759 24 6 0 3.952757 -0.574412 0.502289 25 6 0 -2.771609 3.706729 -0.340119 26 6 0 5.136914 -0.643587 1.253250 27 6 0 4.022949 -0.115089 -0.822371 28 6 0 6.351342 -0.258732 0.707263 29 6 0 5.234339 0.271097 -1.377327 30 6 0 6.410010 0.204194 -0.616237 31 6 0 7.660779 0.601185 -1.182986 32 1 0 -1.531380 -2.040308 0.977007 33 1 0 -0.306943 1.054736 1.079256 34 1 0 -1.717156 0.401811 1.938312 35 1 0 -0.129306 -2.104822 -1.740863 36 1 0 -1.778335 -2.681891 -1.427283 37 1 0 -0.395234 -3.499164 -0.678412 38 1 0 -1.002109 1.223013 -1.366093 39 1 0 -2.820350 0.022141 -2.546542 40 1 0 -5.979519 -1.315714 1.019411 41 1 0 -5.235233 -0.319569 -3.089828 42 1 0 -3.591681 2.122497 2.261341 43 1 0 3.045111 -1.205224 3.234315 44 1 0 -2.833890 4.478789 -1.091432 45 1 0 5.117158 -1.012594 2.271490 46 1 0 3.113443 -0.065197 -1.406580 47 1 0 7.259001 -0.318759 1.295012 48 1 0 5.277341 0.626476 -2.399569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.374276 0.000000 3 F 8.713702 4.692562 0.000000 4 O 4.605304 4.284666 6.318376 0.000000 5 N 4.986972 3.514795 6.153150 2.968636 0.000000 6 N 2.571350 5.330501 8.738652 3.152053 4.829347 7 N 5.894879 4.669044 6.501773 2.843859 1.360151 8 N 7.064623 4.746781 6.121759 4.796010 2.193709 9 N 9.370588 12.827888 15.830080 9.550365 11.094457 10 C 3.825433 2.902100 5.685967 1.414395 2.481792 11 C 2.850308 3.135077 6.379126 2.402671 3.851717 12 C 3.583697 2.939026 6.401964 2.414098 1.454249 13 C 4.979421 2.382587 4.147344 2.430027 2.888486 14 C 3.980179 4.186142 6.433245 2.811669 5.042255 15 C 1.765975 4.143044 7.839915 3.035839 4.303824 16 C 5.181180 1.367174 3.595843 3.744792 3.398031 17 C 6.229137 3.627808 3.621886 2.760905 3.669074 18 C 2.553619 6.230904 9.983453 4.402758 5.632603 19 C 6.484905 2.341524 2.351258 4.879332 4.438142 20 C 7.368848 4.120004 2.362326 4.150532 4.650264 21 C 5.848815 3.597756 5.910217 4.211286 1.348635 22 C 1.726291 5.952658 10.130255 5.125404 5.788669 23 C 7.451099 3.597363 1.350516 5.005681 4.947926 24 C 3.998205 7.612452 11.151624 5.197741 6.600437 25 C 7.021758 5.226065 6.447080 4.059374 2.098168 26 C 4.727458 8.699770 12.452855 6.571642 7.740690 27 C 4.991735 8.046948 11.107282 4.909983 6.677800 28 C 6.102506 9.976738 13.564829 7.493718 8.764212 29 C 6.310742 9.411533 12.336920 6.083519 7.838504 30 C 6.791939 10.305176 13.520421 7.291408 8.815304 31 C 8.217202 11.696423 14.785720 8.517035 10.056930 32 H 2.791796 2.395921 6.061593 3.312735 4.114244 33 H 3.252561 3.897920 7.448929 2.568067 2.077867 34 H 3.239768 2.309469 6.413167 3.358623 2.063700 35 H 4.435115 5.022106 7.000274 2.513889 5.202754 36 H 4.839364 4.022916 5.512298 3.091412 5.187126 37 H 3.918998 4.704237 7.117968 3.841362 5.952639 38 H 5.174673 4.616139 6.436925 0.973411 2.499927 39 H 6.451037 4.504537 4.503176 2.343443 3.902504 40 H 6.881472 2.574226 2.611773 5.849303 5.120712 41 H 8.328723 5.201755 2.598613 4.772211 5.461621 42 H 5.726348 3.168057 5.899243 4.866635 2.135625 43 H 2.458760 6.746133 11.075394 6.157007 6.580362 44 H 7.972467 6.232624 6.926844 4.663864 3.138154 45 H 4.460109 8.670426 12.680349 7.071005 7.990489 46 H 4.919845 7.436227 10.193186 3.977149 6.016988 47 H 6.802341 10.831101 14.553547 8.533762 9.674504 48 H 7.131208 9.892799 12.465945 6.233963 8.142549 6 7 8 9 10 6 N 0.000000 7 N 5.164433 0.000000 8 N 7.005057 2.258272 0.000000 9 N 7.620095 10.747031 12.802800 0.000000 10 C 3.232525 3.007638 4.454421 10.374851 0.000000 11 C 2.493445 4.501066 5.904598 10.051690 1.567804 12 C 3.559285 2.440744 3.614854 10.377449 1.552729 13 C 4.680492 3.415439 4.268165 11.832402 1.538661 14 C 3.020340 5.431524 6.977726 10.094681 2.563351 15 C 1.293614 4.933652 6.487820 8.876904 2.549511 16 C 5.524787 4.251775 4.455586 12.921944 2.577598 17 C 5.517122 3.731112 4.611524 12.249219 2.555430 18 C 1.381703 6.015844 7.774133 6.867665 4.424596 19 C 6.857775 5.165820 4.958416 14.229075 3.870174 20 C 6.852367 4.733011 5.097273 13.611309 3.850203 21 C 6.071926 2.208209 1.322425 12.335000 3.560731 22 C 2.314891 6.437305 7.891104 7.777189 4.777569 23 C 7.406126 5.341279 5.238425 14.517992 4.335452 24 C 2.459648 6.744766 8.657418 5.395221 5.537086 25 C 6.476085 1.325174 1.357640 11.849900 4.119971 26 C 3.745751 7.935531 9.752553 4.829543 6.831540 27 C 2.843953 6.547040 8.643020 4.833922 5.595588 28 C 4.883734 8.799404 10.697424 3.506098 7.932014 29 C 4.229171 7.566795 9.693647 3.509568 6.892536 30 C 5.086065 8.641515 10.677569 2.585346 7.966844 31 C 6.481911 9.776919 11.829744 1.155931 9.286131 32 H 3.324482 5.003706 6.036256 10.943155 2.149035 33 H 2.956590 2.722628 4.203493 9.383429 2.160293 34 H 3.980368 3.314671 3.930640 11.001242 2.198704 35 H 2.791512 5.337559 7.138818 9.308804 2.831467 36 H 4.058316 5.546817 6.904108 11.057356 2.779718 37 H 3.244459 6.435692 7.936357 10.134381 3.510252 38 H 3.792198 2.011997 4.113409 9.683616 1.951184 39 H 5.299636 3.628951 4.920678 11.564135 2.719814 40 H 7.584856 5.979612 5.477131 15.059040 4.730339 41 H 7.599441 5.326734 5.709785 14.038642 4.720752 42 H 6.394687 3.235950 2.149742 12.925932 3.949342 43 H 3.355840 7.260155 8.602803 7.743032 5.785444 44 H 7.202698 2.103961 2.151276 12.056406 4.961875 45 H 4.102853 8.349684 10.008845 5.628901 7.125839 46 H 2.470170 5.796259 7.962262 5.651356 4.812130 47 H 5.846983 9.752755 11.582813 3.485927 8.912326 48 H 4.859286 7.700595 9.889600 3.492180 7.217542 11 12 13 14 15 11 C 0.000000 12 C 2.561426 0.000000 13 C 2.532952 2.539679 0.000000 14 C 1.536606 3.920387 3.102187 0.000000 15 C 1.507315 2.885642 3.870228 2.500699 0.000000 16 C 3.179321 3.097122 1.393608 3.886256 4.485531 17 C 3.564509 3.663031 1.397704 3.631007 4.917148 18 C 3.683086 4.389055 5.904257 4.303604 2.227566 19 C 4.454349 4.403210 2.453077 4.906090 5.822567 20 C 4.740130 4.824876 2.442099 4.697431 6.168617 21 C 4.867794 2.543219 3.505922 6.081564 5.414124 22 C 3.926307 4.483558 6.164663 4.808126 2.447972 23 C 5.074986 5.096297 2.796839 5.220784 6.523338 24 C 4.945502 5.515168 7.045592 5.342583 3.590242 25 C 5.652823 3.489017 4.153832 6.575193 6.178634 26 C 6.176480 6.666041 8.343892 6.611772 4.737617 27 C 5.225461 5.758871 7.062115 5.387818 4.128711 28 C 7.368067 7.794095 9.450652 7.683668 5.986091 29 C 6.588555 7.031711 8.336858 6.655614 5.515223 30 C 7.553963 7.961892 9.456127 7.711178 6.320187 31 C 8.928520 9.285964 10.757694 9.014883 7.731278 32 H 1.092389 2.850534 2.627881 2.155787 2.110278 33 H 2.837533 1.090080 3.467316 4.165638 2.597230 34 H 2.757540 1.087336 2.870051 4.243998 3.046963 35 H 2.166257 4.179011 3.571651 1.088716 2.753566 36 H 2.175021 4.264454 2.737501 1.091705 3.451536 37 H 2.167002 4.717926 4.040182 1.091945 2.733730 38 H 3.234113 2.422256 2.763070 3.777447 3.748920 39 H 3.748044 3.905815 2.130928 3.613894 4.949414 40 H 5.168873 5.079136 3.427269 5.694231 6.461250 41 H 5.619210 5.736775 3.426444 5.390384 7.027809 42 H 5.028408 2.882012 3.790315 6.327832 5.570781 43 H 4.960388 5.339869 7.153952 5.855956 3.506630 44 H 6.510182 4.471583 4.958081 7.300744 7.031337 45 H 6.362391 6.852264 8.610726 6.915656 4.866493 46 H 4.574930 5.154031 6.218082 4.635861 3.722607 47 H 8.306288 8.701745 10.434305 8.654280 6.881607 48 H 7.050304 7.459917 8.586819 6.983970 6.144556 16 17 18 19 20 16 C 0.000000 17 C 2.368658 0.000000 18 C 6.630483 6.827373 0.000000 19 C 1.384165 2.785753 7.992449 0.000000 20 C 2.753224 1.392316 8.162525 2.424641 0.000000 21 C 3.561299 4.219700 6.814246 4.299726 4.866816 22 C 6.621856 7.279805 1.372745 7.974963 8.543884 23 C 2.363213 2.386504 8.648130 1.385905 1.384949 24 C 7.909264 7.815202 1.472664 9.265096 9.186114 25 C 4.751166 4.286261 7.294890 5.392613 4.973791 26 C 9.123314 9.176006 2.513547 10.491093 10.541815 27 C 8.113516 7.601842 2.486424 9.423898 8.979585 28 C 10.321589 10.175785 3.784642 11.683573 11.556233 29 C 9.438093 8.777486 3.766555 10.732594 10.146186 30 C 10.471742 10.005899 4.282346 11.802300 11.385373 31 C 11.819053 11.227593 5.711742 13.136264 12.598651 32 H 2.754935 3.828221 4.319185 3.971436 4.792032 33 H 4.141626 4.491725 3.581734 5.471734 5.747042 34 H 2.930599 4.177052 4.658763 4.214015 5.176682 35 H 4.609231 3.856496 4.113740 5.637081 5.022333 36 H 3.445286 2.998488 5.366163 4.229977 3.858291 37 H 4.604213 4.627342 4.330443 5.567226 5.583573 38 H 4.040218 2.950406 4.905271 5.104197 4.269330 39 H 3.348163 1.081410 6.631774 3.867120 2.146539 40 H 2.152781 3.867010 8.637628 1.081308 3.408687 41 H 3.835174 2.165758 8.938810 3.397010 1.082069 42 H 3.453448 4.686506 7.065763 4.113310 5.209867 43 H 7.526643 8.307616 2.214049 8.867995 9.557723 44 H 5.641582 4.839851 8.024123 6.172085 5.426896 45 H 9.245207 9.564005 2.744285 10.612344 10.901473 46 H 7.354983 6.644400 2.674336 8.622668 8.012743 47 H 11.251734 11.204838 4.658760 12.621054 12.582949 48 H 9.779236 8.862553 4.632738 11.021776 10.200943 21 22 23 24 25 21 C 0.000000 22 C 6.800290 0.000000 23 C 4.878430 8.821362 0.000000 24 C 7.833998 2.542880 9.810485 0.000000 25 C 2.096806 7.638408 5.465742 8.015917 0.000000 26 C 8.909848 3.040422 11.111660 1.403907 9.165632 27 C 7.983928 3.775778 9.779811 1.403791 7.810562 28 C 9.958374 4.422387 12.222331 2.427936 10.002505 29 C 9.137086 4.958990 11.021365 2.426993 8.773515 30 C 10.068853 5.228933 12.190029 2.809879 9.830876 31 C 11.304697 6.634459 13.465140 4.239293 10.917397 32 H 4.889744 4.234057 4.822705 5.696487 6.025066 33 H 3.250681 3.761339 6.129017 4.596962 3.888737 34 H 2.661242 4.431688 5.163291 5.929847 4.150374 35 H 6.368336 4.908545 5.779803 4.902767 6.535899 36 H 6.088128 5.825147 4.375194 6.403915 6.556140 37 H 6.961575 4.715268 5.974684 5.371522 7.595163 38 H 3.731239 5.616077 5.161400 5.592163 3.217545 39 H 4.663569 7.276030 3.370299 7.451593 4.294982 40 H 4.781491 8.469187 2.160081 9.973317 6.112605 41 H 5.675923 9.423139 2.140528 9.868506 5.462730 42 H 1.079144 6.848524 4.939196 8.202812 3.154347 43 H 7.507952 1.078234 9.778997 2.947153 8.410595 44 H 3.138864 8.477924 6.048284 8.610074 1.079086 45 H 9.075879 2.750355 11.349296 2.162846 9.556419 46 H 7.354656 4.036996 8.880379 2.146516 7.070969 47 H 10.826784 5.084410 13.210077 3.409547 10.931209 48 H 9.452929 5.897099 11.180227 3.408436 8.860862 26 27 28 29 30 26 C 0.000000 27 C 2.414214 0.000000 28 C 1.386020 2.789592 0.000000 29 C 2.786768 1.387293 2.423619 0.000000 30 C 2.415468 2.417125 1.403351 1.402119 0.000000 31 C 3.722176 3.725171 2.455020 2.456489 1.429416 32 H 6.818598 6.147747 8.086042 7.527312 8.404873 33 H 5.705274 4.871616 6.796788 6.111849 6.979654 34 H 6.967097 6.390411 8.188556 7.702845 8.521478 35 H 6.231612 4.695092 7.169391 5.877570 7.025595 36 H 7.691593 6.372542 8.747550 7.609220 8.719878 37 H 6.518458 5.567138 7.611621 6.811420 7.747907 38 H 6.930567 5.228515 7.782520 6.308689 7.519294 39 H 8.843057 7.058495 9.735814 8.142915 9.431796 40 H 11.139188 10.241242 12.380015 11.576395 12.589118 41 H 11.249389 9.533998 12.193044 10.625134 11.916571 42 H 9.211723 8.514615 10.341620 9.724516 10.582729 43 H 2.935250 4.312918 4.267670 5.314084 5.304315 44 H 9.760634 8.257866 10.490371 9.103995 10.195472 45 H 1.083222 3.402173 2.130335 3.869815 3.389839 46 H 3.391705 1.082124 3.871663 2.147591 3.400671 47 H 2.147210 3.872573 1.083004 3.404201 2.155722 48 H 3.869866 2.147317 3.404331 1.083107 2.154422 31 32 33 34 35 31 C 0.000000 32 H 9.805041 0.000000 33 H 8.295061 3.330014 0.000000 34 H 9.885743 2.631076 1.775665 0.000000 35 H 8.265539 3.058887 4.238800 4.726606 0.000000 36 H 9.996756 2.500645 4.733931 4.565105 1.775003 37 H 9.053552 2.481834 4.882130 4.879787 1.773052 38 H 8.687107 4.052099 2.547803 3.479188 3.460741 39 H 10.585304 4.281418 4.530991 4.634124 3.523465 40 H 13.949293 4.506970 6.148230 4.686364 6.516655 41 H 13.068702 5.763560 6.599850 6.178952 5.574704 42 H 11.865733 4.819056 3.650609 2.564947 6.773175 43 H 6.639281 5.170791 4.581263 5.190508 5.969808 44 H 11.188488 6.962298 4.777184 5.200788 7.147060 45 H 4.583415 6.850907 5.925888 6.987087 6.694574 46 H 4.601339 5.581840 4.374091 5.894157 3.845418 47 H 2.673610 8.963015 7.692629 9.027981 8.184964 48 H 2.676096 8.054296 6.593167 8.233509 6.093087 36 37 38 39 40 36 H 0.000000 37 H 1.772488 0.000000 38 H 3.981777 4.810422 0.000000 39 H 3.106497 4.665907 2.478217 0.000000 40 H 5.050020 6.231717 6.075391 4.948356 0.000000 41 H 4.504971 6.272986 4.823916 2.498717 4.293263 42 H 6.322682 7.103696 4.546782 5.303036 4.366401 43 H 6.868528 5.692764 6.590909 8.326367 9.293114 44 H 7.245849 8.352566 3.745789 4.688203 6.922926 45 H 8.000956 6.728403 7.461593 9.342813 11.171205 46 H 5.547703 4.963182 4.312644 6.042934 9.493745 47 H 9.729785 8.520369 8.815014 10.791991 13.278866 48 H 7.853228 7.222284 6.391825 8.121541 11.923859 41 42 43 44 45 41 H 0.000000 42 H 6.107369 0.000000 43 H 10.456734 7.487818 0.000000 44 H 5.725756 4.167426 9.251095 0.000000 45 H 11.678870 9.255959 2.292927 10.231505 0.000000 46 H 8.520471 7.949738 4.779356 7.491188 4.294256 47 H 13.241325 11.163817 4.722667 11.427074 2.454060 48 H 10.577603 10.130237 6.330768 9.074338 4.952878 46 47 48 46 H 0.000000 47 H 4.954648 0.000000 48 H 2.479292 4.297717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820533 0.0621618 0.0595362 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8636561658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.8052827061 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.13D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000125 0.000170 0.000009 Rot= 1.000000 0.000079 0.000013 -0.000028 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86155487 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000046663 -0.000040075 -0.000018918 2 9 -0.000013906 -0.000005449 0.000033842 3 9 -0.000006770 0.000005404 -0.000004186 4 8 0.000037612 0.000036984 0.000007155 5 7 -0.000090718 0.000014387 0.000003010 6 7 -0.000029376 -0.000030200 -0.000033338 7 7 0.000008505 -0.000122556 0.000055142 8 7 -0.000002425 0.000074055 -0.000003562 9 7 -0.000004886 0.000001675 -0.000004464 10 6 0.000144106 -0.000040637 0.000011367 11 6 0.000081624 -0.000151983 -0.000072560 12 6 0.000018010 0.000161621 0.000041553 13 6 -0.000100910 0.000015760 -0.000017352 14 6 -0.000017505 -0.000068413 0.000001751 15 6 -0.000037411 0.000082730 0.000064486 16 6 0.000006330 -0.000002278 -0.000040856 17 6 -0.000020889 0.000006029 0.000008667 18 6 0.000041229 -0.000030949 -0.000001106 19 6 -0.000005001 0.000005792 0.000011908 20 6 0.000023630 0.000005214 0.000004487 21 6 0.000075120 0.000003012 -0.000003776 22 6 0.000000520 0.000060362 0.000044672 23 6 0.000004853 -0.000003858 -0.000007351 24 6 0.000001730 0.000000342 0.000025450 25 6 -0.000004588 0.000030927 -0.000029514 26 6 -0.000002557 -0.000013634 0.000000340 27 6 -0.000019058 0.000023271 -0.000005156 28 6 0.000016981 0.000010198 -0.000008110 29 6 0.000006234 0.000004612 -0.000008056 30 6 -0.000015249 -0.000004868 0.000007503 31 6 0.000014158 -0.000002422 0.000008857 32 1 -0.000002614 0.000028414 -0.000016180 33 1 -0.000030649 0.000013292 0.000015819 34 1 0.000025347 -0.000021519 -0.000004307 35 1 0.000002911 0.000025172 -0.000018565 36 1 -0.000000602 0.000025109 0.000005160 37 1 -0.000010257 0.000028975 0.000007985 38 1 -0.000027989 -0.000043182 -0.000013395 39 1 -0.000006987 -0.000013583 0.000002082 40 1 -0.000000532 -0.000000161 -0.000001384 41 1 -0.000017970 -0.000005525 0.000002086 42 1 -0.000010495 -0.000050981 -0.000028965 43 1 0.000029802 0.000008940 -0.000025132 44 1 -0.000005204 0.000001460 0.000008672 45 1 -0.000011018 -0.000013616 -0.000004260 46 1 -0.000000138 -0.000007751 0.000000628 47 1 0.000000479 0.000000584 -0.000004733 48 1 0.000003184 -0.000000681 0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161621 RMS 0.000036759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134397 RMS 0.000022802 Search for a local minimum. Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -9.45D-07 DEPred=-9.84D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.23D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00118 0.00249 0.00268 0.00392 0.00696 Eigenvalues --- 0.00831 0.00996 0.01210 0.01300 0.01490 Eigenvalues --- 0.01695 0.01753 0.01790 0.01880 0.02029 Eigenvalues --- 0.02053 0.02112 0.02118 0.02136 0.02151 Eigenvalues --- 0.02156 0.02160 0.02167 0.02186 0.02194 Eigenvalues --- 0.02228 0.02238 0.02279 0.02285 0.02288 Eigenvalues --- 0.02341 0.02394 0.02459 0.02481 0.02964 Eigenvalues --- 0.03265 0.04037 0.04533 0.04801 0.04929 Eigenvalues --- 0.05399 0.05563 0.05651 0.05727 0.05966 Eigenvalues --- 0.06562 0.06817 0.08200 0.09421 0.13037 Eigenvalues --- 0.15888 0.15968 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16004 Eigenvalues --- 0.16008 0.16041 0.16245 0.16329 0.16842 Eigenvalues --- 0.18187 0.18721 0.21349 0.22033 0.22411 Eigenvalues --- 0.22911 0.22962 0.23267 0.23514 0.23899 Eigenvalues --- 0.23960 0.24405 0.24692 0.24863 0.24969 Eigenvalues --- 0.24998 0.25003 0.25046 0.25346 0.25584 Eigenvalues --- 0.26362 0.27522 0.28027 0.28537 0.29618 Eigenvalues --- 0.30641 0.32026 0.32580 0.34329 0.34620 Eigenvalues --- 0.34661 0.34794 0.34983 0.35246 0.35469 Eigenvalues --- 0.35604 0.35624 0.35639 0.35725 0.35755 Eigenvalues --- 0.35792 0.35853 0.36100 0.36108 0.36233 Eigenvalues --- 0.36402 0.40252 0.41055 0.41405 0.42131 Eigenvalues --- 0.42922 0.43699 0.45053 0.45144 0.45252 Eigenvalues --- 0.46409 0.46952 0.47100 0.47281 0.47563 Eigenvalues --- 0.47932 0.48195 0.48503 0.49278 0.50697 Eigenvalues --- 0.51698 0.53169 0.54479 0.54886 0.57680 Eigenvalues --- 0.61495 0.65866 1.30419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.01991782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75968 -0.21707 -0.34468 -0.43502 0.16426 RFO-DIIS coefs: 0.10215 -0.00711 -0.02919 -0.00106 0.00803 Iteration 1 RMS(Cart)= 0.00604221 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002111 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33721 -0.00001 0.00008 -0.00004 0.00004 3.33725 R2 3.26222 0.00005 0.00009 0.00006 0.00015 3.26237 R3 2.58358 0.00003 -0.00003 0.00006 0.00003 2.58362 R4 2.55210 0.00001 0.00002 -0.00000 0.00001 2.55212 R5 2.67282 0.00001 0.00015 -0.00009 0.00006 2.67288 R6 1.83948 -0.00004 -0.00014 0.00003 -0.00011 1.83937 R7 2.57031 -0.00008 -0.00003 -0.00006 -0.00010 2.57022 R8 2.74813 -0.00003 -0.00023 0.00007 -0.00016 2.74797 R9 2.54855 -0.00006 0.00001 -0.00008 -0.00007 2.54848 R10 2.44458 -0.00001 -0.00002 0.00000 -0.00001 2.44456 R11 2.61104 0.00002 -0.00004 0.00000 -0.00004 2.61100 R12 2.50422 0.00003 -0.00003 0.00004 0.00001 2.50423 R13 2.49902 0.00006 -0.00005 0.00009 0.00004 2.49906 R14 2.56557 0.00000 0.00010 -0.00002 0.00008 2.56565 R15 2.18439 -0.00000 -0.00001 0.00000 -0.00001 2.18439 R16 2.96272 0.00004 0.00006 -0.00006 0.00000 2.96272 R17 2.93423 0.00011 -0.00046 0.00047 0.00001 2.93425 R18 2.90765 0.00013 0.00012 0.00017 0.00029 2.90794 R19 2.90376 -0.00000 0.00031 -0.00021 0.00010 2.90386 R20 2.84841 -0.00002 -0.00005 -0.00009 -0.00015 2.84827 R21 2.06432 -0.00002 -0.00002 -0.00004 -0.00006 2.06425 R22 2.05995 -0.00003 -0.00005 -0.00002 -0.00007 2.05989 R23 2.05477 -0.00000 -0.00001 -0.00001 -0.00003 2.05474 R24 2.63354 0.00002 -0.00004 0.00009 0.00004 2.63358 R25 2.64128 0.00001 0.00013 -0.00008 0.00005 2.64133 R26 2.05737 0.00002 0.00001 0.00006 0.00007 2.05744 R27 2.06302 -0.00000 0.00003 -0.00002 0.00001 2.06303 R28 2.06348 -0.00003 0.00001 -0.00006 -0.00005 2.06343 R29 2.61569 0.00000 -0.00001 0.00001 -0.00000 2.61569 R30 2.63110 -0.00000 0.00004 -0.00004 0.00000 2.63110 R31 2.04357 -0.00001 -0.00016 0.00009 -0.00007 2.04350 R32 2.59411 0.00000 0.00001 -0.00001 0.00001 2.59412 R33 2.78293 -0.00001 -0.00009 0.00000 -0.00008 2.78285 R34 2.61898 -0.00001 -0.00004 0.00002 -0.00002 2.61896 R35 2.04338 -0.00000 -0.00002 0.00001 -0.00001 2.04337 R36 2.61717 -0.00001 -0.00005 0.00001 -0.00004 2.61713 R37 2.04481 0.00000 -0.00002 0.00002 -0.00000 2.04481 R38 2.03929 0.00000 -0.00001 0.00001 -0.00000 2.03929 R39 2.03757 -0.00000 0.00002 -0.00001 0.00001 2.03758 R40 2.65300 -0.00001 -0.00002 -0.00002 -0.00004 2.65296 R41 2.65278 0.00001 -0.00003 0.00003 -0.00001 2.65277 R42 2.03918 -0.00001 -0.00001 -0.00000 -0.00001 2.03917 R43 2.61920 0.00001 0.00005 0.00001 0.00006 2.61925 R44 2.04699 0.00000 -0.00000 0.00001 0.00001 2.04700 R45 2.62160 0.00001 0.00001 0.00001 0.00002 2.62162 R46 2.04492 -0.00000 0.00004 -0.00001 0.00003 2.04494 R47 2.65195 -0.00001 -0.00001 -0.00001 -0.00002 2.65193 R48 2.04658 -0.00000 0.00000 -0.00001 -0.00000 2.04658 R49 2.64962 0.00000 0.00002 0.00000 0.00003 2.64965 R50 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R51 2.70120 0.00001 -0.00002 0.00002 0.00000 2.70121 A1 1.55338 -0.00001 0.00008 -0.00010 -0.00002 1.55336 A2 1.88808 -0.00001 0.00028 -0.00007 0.00021 1.88829 A3 2.09860 -0.00010 -0.00022 -0.00014 -0.00037 2.09823 A4 1.90614 0.00002 0.00004 -0.00000 0.00004 1.90618 A5 2.27325 0.00008 0.00014 0.00020 0.00033 2.27358 A6 1.96698 -0.00000 0.00005 -0.00009 -0.00004 1.96694 A7 1.79350 0.00002 -0.00006 0.00008 0.00002 1.79353 A8 1.79679 -0.00003 -0.00007 0.00004 -0.00003 1.79676 A9 1.87166 -0.00004 0.00059 -0.00054 0.00005 1.87172 A10 1.89913 0.00000 0.00015 0.00013 0.00028 1.89941 A11 1.93172 0.00002 0.00047 -0.00061 -0.00014 1.93158 A12 1.92571 0.00006 -0.00047 0.00058 0.00010 1.92581 A13 1.90671 0.00001 -0.00018 0.00022 0.00004 1.90675 A14 1.92818 -0.00006 -0.00052 0.00020 -0.00033 1.92785 A15 1.94286 -0.00001 0.00038 -0.00041 -0.00003 1.94283 A16 1.95465 -0.00005 -0.00006 -0.00025 -0.00031 1.95434 A17 1.85701 0.00001 -0.00026 0.00015 -0.00011 1.85690 A18 1.92815 0.00006 0.00012 0.00016 0.00028 1.92842 A19 1.90240 -0.00001 -0.00020 0.00027 0.00006 1.90246 A20 1.87549 -0.00000 -0.00001 0.00012 0.00011 1.87561 A21 1.94089 -0.00002 -0.00026 0.00014 -0.00012 1.94077 A22 1.89648 -0.00002 -0.00039 0.00007 -0.00033 1.89615 A23 1.87979 0.00004 0.00035 0.00001 0.00036 1.88015 A24 1.89165 0.00003 0.00073 -0.00023 0.00050 1.89216 A25 1.94715 -0.00002 -0.00044 0.00016 -0.00028 1.94687 A26 1.90716 -0.00001 -0.00001 -0.00014 -0.00015 1.90701 A27 2.14638 0.00000 -0.00037 0.00041 0.00004 2.14642 A28 2.11019 0.00002 0.00047 -0.00042 0.00005 2.11024 A29 2.02660 -0.00002 -0.00011 0.00002 -0.00009 2.02651 A30 1.92045 -0.00001 -0.00035 0.00014 -0.00022 1.92024 A31 1.92947 -0.00002 0.00017 -0.00025 -0.00008 1.92939 A32 1.91817 -0.00001 0.00020 -0.00015 0.00006 1.91822 A33 1.90223 0.00001 0.00003 -0.00005 -0.00002 1.90222 A34 1.89885 0.00002 -0.00003 0.00016 0.00013 1.89898 A35 1.89414 0.00002 -0.00002 0.00015 0.00013 1.89428 A36 1.98044 0.00002 -0.00010 0.00014 0.00004 1.98048 A37 2.11002 0.00003 -0.00012 0.00007 -0.00005 2.10997 A38 2.19267 -0.00004 0.00022 -0.00021 0.00000 2.19267 A39 2.08235 0.00003 -0.00011 0.00022 0.00010 2.08245 A40 2.03594 -0.00003 0.00003 -0.00016 -0.00013 2.03580 A41 2.16489 0.00001 0.00009 -0.00005 0.00003 2.16492 A42 2.13210 0.00001 -0.00000 0.00004 0.00004 2.13214 A43 2.05897 -0.00000 -0.00009 -0.00003 -0.00011 2.05886 A44 2.09209 -0.00001 0.00009 -0.00001 0.00008 2.09216 A45 1.99611 0.00000 0.00010 -0.00001 0.00010 1.99620 A46 2.07668 0.00000 0.00005 0.00002 0.00007 2.07675 A47 2.21033 -0.00000 -0.00016 -0.00002 -0.00017 2.21016 A48 2.04389 0.00000 0.00002 0.00000 0.00003 2.04391 A49 2.11481 0.00000 0.00001 -0.00001 -0.00000 2.11481 A50 2.12448 -0.00000 -0.00003 0.00001 -0.00002 2.12446 A51 2.06780 0.00001 0.00005 -0.00002 0.00002 2.06782 A52 2.12319 0.00002 -0.00002 0.00007 0.00005 2.12324 A53 2.09220 -0.00002 -0.00002 -0.00005 -0.00007 2.09213 A54 1.92726 0.00001 0.00002 -0.00002 -0.00000 1.92726 A55 2.14357 -0.00003 -0.00002 -0.00011 -0.00013 2.14345 A56 2.21234 0.00003 0.00001 0.00013 0.00013 2.21247 A57 1.92783 -0.00001 -0.00014 0.00006 -0.00008 1.92776 A58 2.10731 0.00005 0.00020 0.00012 0.00032 2.10763 A59 2.24802 -0.00004 -0.00007 -0.00017 -0.00025 2.24777 A60 2.06749 0.00001 -0.00001 0.00002 0.00001 2.06750 A61 2.08461 -0.00000 0.00006 -0.00003 0.00002 2.08463 A62 2.13109 -0.00000 -0.00005 0.00002 -0.00003 2.13106 A63 2.12561 0.00000 -0.00007 -0.00003 -0.00009 2.12551 A64 2.08760 -0.00001 -0.00006 0.00003 -0.00003 2.08757 A65 2.06997 0.00001 0.00013 0.00000 0.00013 2.07010 A66 2.00096 -0.00002 0.00006 -0.00011 -0.00004 2.00091 A67 2.12543 0.00002 -0.00005 0.00010 0.00005 2.12548 A68 2.15679 0.00000 -0.00001 0.00001 -0.00001 2.15678 A69 2.11140 -0.00000 -0.00008 0.00001 -0.00007 2.11133 A70 2.09928 -0.00001 -0.00012 -0.00005 -0.00017 2.09910 A71 2.07244 0.00001 0.00019 0.00004 0.00023 2.07267 A72 2.10857 -0.00001 -0.00006 -0.00001 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-0.00243 -0.00001 -0.00008 -0.00019 -0.00027 -0.00270 D25 3.13362 -0.00001 -0.00012 -0.00015 -0.00027 3.13335 D26 0.01303 0.00002 0.00006 0.00037 0.00043 0.01346 D27 -3.13341 0.00002 0.00061 0.00015 0.00075 -3.13265 D28 -0.00652 -0.00001 0.00002 -0.00011 -0.00009 -0.00661 D29 3.14072 -0.00000 0.00005 -0.00015 -0.00009 3.14063 D30 -0.88527 -0.00001 0.00089 0.00058 0.00147 -0.88379 D31 1.28301 0.00003 0.00128 0.00030 0.00158 1.28460 D32 -2.95573 0.00000 0.00108 0.00040 0.00148 -2.95425 D33 -2.95111 -0.00003 0.00063 0.00042 0.00105 -2.95006 D34 -0.78283 0.00001 0.00102 0.00014 0.00115 -0.78167 D35 1.26161 -0.00002 0.00082 0.00024 0.00106 1.26267 D36 1.20909 0.00000 0.00170 -0.00034 0.00136 1.21045 D37 -2.90581 0.00004 0.00209 -0.00062 0.00147 -2.90434 D38 -0.86137 0.00001 0.00189 -0.00052 0.00137 -0.86000 D39 1.22127 -0.00002 -0.00067 0.00000 -0.00066 1.22061 D40 -0.86228 -0.00000 -0.00049 -0.00001 -0.00051 -0.86279 D41 -2.96283 0.00000 -0.00069 0.00022 -0.00048 -2.96330 D42 -3.01297 -0.00002 -0.00014 -0.00023 -0.00037 -3.01334 D43 1.18666 -0.00001 0.00003 -0.00025 -0.00022 1.18644 D44 -0.91388 0.00000 -0.00017 -0.00002 -0.00019 -0.91407 D45 -0.90275 -0.00001 -0.00102 0.00055 -0.00047 -0.90322 D46 -2.98631 0.00001 -0.00085 0.00054 -0.00031 -2.98662 D47 1.19634 0.00001 -0.00105 0.00077 -0.00028 1.19605 D48 -3.06185 0.00001 -0.00073 0.00022 -0.00051 -3.06236 D49 0.08543 0.00000 -0.00048 -0.00025 -0.00073 0.08470 D50 1.16431 0.00003 -0.00162 0.00111 -0.00051 1.16380 D51 -1.97159 0.00003 -0.00137 0.00063 -0.00074 -1.97233 D52 -0.95719 -0.00002 -0.00058 0.00012 -0.00046 -0.95765 D53 2.19010 -0.00002 -0.00033 -0.00036 -0.00069 2.18941 D54 1.11683 -0.00002 0.00033 -0.00035 -0.00002 1.11681 D55 -0.98520 -0.00000 0.00041 -0.00022 0.00020 -0.98501 D56 -3.07570 -0.00001 0.00020 -0.00016 0.00005 -3.07566 D57 -1.06635 0.00001 0.00005 0.00016 0.00021 -1.06614 D58 3.11480 0.00003 0.00013 0.00029 0.00042 3.11522 D59 1.02430 0.00002 -0.00008 0.00035 0.00027 1.02457 D60 -3.12332 -0.00002 0.00011 -0.00024 -0.00013 -3.12345 D61 1.05783 -0.00000 0.00019 -0.00011 0.00008 1.05792 D62 -1.03267 -0.00001 -0.00002 -0.00005 -0.00007 -1.03273 D63 1.85063 0.00000 0.00114 0.00023 0.00137 1.85199 D64 -1.27846 -0.00001 0.00108 0.00040 0.00148 -1.27698 D65 -2.25609 -0.00000 0.00167 -0.00036 0.00131 -2.25479 D66 0.89801 -0.00001 0.00161 -0.00019 0.00142 0.89943 D67 -0.18268 0.00002 0.00149 0.00012 0.00160 -0.18108 D68 2.97142 0.00001 0.00143 0.00029 0.00172 2.97314 D69 0.00501 -0.00000 -0.00008 -0.00010 -0.00018 0.00484 D70 -3.14110 -0.00001 0.00016 -0.00046 -0.00030 -3.14140 D71 3.14117 0.00000 -0.00032 0.00036 0.00004 3.14121 D72 -0.00494 -0.00000 -0.00008 -0.00001 -0.00008 -0.00503 D73 3.14013 0.00001 -0.00010 0.00035 0.00025 3.14038 D74 0.00635 0.00001 -0.00008 0.00035 0.00026 0.00661 D75 0.00385 0.00000 0.00014 -0.00010 0.00004 0.00389 D76 -3.12993 0.00001 0.00015 -0.00010 0.00005 -3.12988 D77 3.13965 -0.00000 0.00023 -0.00027 -0.00004 3.13960 D78 0.00047 -0.00000 0.00016 -0.00022 -0.00006 0.00041 D79 0.00246 0.00000 -0.00001 0.00008 0.00007 0.00254 D80 -3.13671 0.00000 -0.00008 0.00014 0.00006 -3.13666 D81 -0.00045 0.00000 -0.00012 0.00012 0.00000 -0.00045 D82 3.14106 0.00000 -0.00006 0.00002 -0.00004 3.14102 D83 3.13318 -0.00000 -0.00013 0.00012 -0.00001 3.13318 D84 -0.00849 -0.00000 -0.00008 0.00002 -0.00005 -0.00854 D85 0.00614 0.00001 -0.00024 0.00073 0.00049 0.00663 D86 -3.12803 0.00000 0.00106 0.00013 0.00119 -3.12684 D87 3.13504 0.00000 -0.00056 0.00014 -0.00042 3.13463 D88 0.00087 -0.00001 0.00074 -0.00046 0.00028 0.00115 D89 -2.96807 0.00002 0.00724 0.00044 0.00767 -2.96039 D90 0.17684 0.00002 0.00740 0.00041 0.00781 0.18466 D91 0.18674 0.00003 0.00758 0.00104 0.00862 0.19536 D92 -2.95154 0.00003 0.00774 0.00102 0.00876 -2.94278 D93 -3.14113 0.00000 -0.00019 0.00021 0.00002 -3.14111 D94 0.00132 -0.00000 0.00004 -0.00006 -0.00002 0.00130 D95 -0.00197 0.00000 -0.00012 0.00016 0.00003 -0.00193 D96 3.14049 -0.00000 0.00011 -0.00012 -0.00001 3.14048 D97 3.14018 -0.00000 0.00026 -0.00031 -0.00005 3.14013 D98 -0.00228 -0.00000 0.00002 -0.00003 -0.00001 -0.00229 D99 -0.00133 -0.00000 0.00020 -0.00021 -0.00001 -0.00134 D100 3.13939 -0.00000 -0.00003 0.00006 0.00003 3.13943 D101 -3.13017 0.00001 0.00060 0.00008 0.00067 -3.12949 D102 0.02460 0.00001 0.00117 0.00009 0.00126 0.02586 D103 0.00814 0.00000 0.00044 0.00010 0.00054 0.00868 D104 -3.12028 0.00001 0.00101 0.00011 0.00112 -3.11916 D105 3.13123 -0.00001 -0.00056 -0.00007 -0.00063 3.13060 D106 -0.00890 -0.00001 -0.00066 -0.00010 -0.00076 -0.00966 D107 -0.00715 -0.00000 -0.00041 -0.00009 -0.00050 -0.00765 D108 3.13591 -0.00000 -0.00050 -0.00012 -0.00063 3.13528 D109 -0.00375 -0.00000 -0.00016 -0.00004 -0.00020 -0.00394 D110 -3.13879 0.00000 0.00012 -0.00002 0.00010 -3.13870 D111 3.12487 -0.00000 -0.00073 -0.00005 -0.00077 3.12410 D112 -0.01018 -0.00000 -0.00044 -0.00004 -0.00048 -0.01065 D113 0.00180 0.00000 0.00010 0.00002 0.00012 0.00192 D114 -3.13884 0.00000 0.00012 0.00001 0.00013 -3.13871 D115 -3.14128 0.00000 0.00020 0.00006 0.00025 -3.14103 D116 0.00126 0.00000 0.00022 0.00004 0.00026 0.00153 D117 -0.00176 -0.00000 -0.00015 -0.00004 -0.00019 -0.00195 D118 -3.14092 -0.00000 -0.00001 -0.00000 -0.00001 -3.14093 D119 3.13333 -0.00000 -0.00043 -0.00005 -0.00048 3.13285 D120 -0.00583 -0.00000 -0.00029 -0.00001 -0.00030 -0.00613 D121 0.00273 0.00000 0.00019 0.00004 0.00023 0.00296 D122 -3.14131 0.00000 0.00004 0.00001 0.00005 -3.14126 D123 -3.13981 0.00000 0.00016 0.00006 0.00022 -3.13959 D124 -0.00066 0.00000 0.00002 0.00002 0.00004 -0.00062 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.038163 0.001800 NO RMS Displacement 0.006043 0.001200 NO Predicted change in Energy=-8.833284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712212 -1.642060 2.588665 2 9 0 -3.537676 -1.007280 1.780988 3 9 0 -7.036583 -1.020867 -1.345810 4 8 0 -0.849384 0.259645 -1.305918 5 7 0 -2.107006 2.024977 0.722220 6 7 0 1.559339 -1.074817 0.228006 7 7 0 -1.835159 2.763702 -0.386949 8 7 0 -3.614309 3.618771 0.710008 9 7 0 8.670818 0.930288 -1.635761 10 6 0 -1.532379 -0.220580 -0.164207 11 6 0 -0.879814 -1.591948 0.225043 12 6 0 -1.362588 0.804721 0.989447 13 6 0 -3.023654 -0.438446 -0.474990 14 6 0 -0.791532 -2.532542 -0.986901 15 6 0 0.478350 -1.412127 0.853388 16 6 0 -3.952287 -0.819486 0.491786 17 6 0 -3.519804 -0.265702 -1.770228 18 6 0 2.650086 -0.966239 1.069154 19 6 0 -5.297654 -1.021633 0.236769 20 6 0 -4.863447 -0.457183 -2.080882 21 6 0 -3.178705 2.547876 1.352108 22 6 0 2.377297 -1.232757 2.387864 23 6 0 -5.728888 -0.831526 -1.066535 24 6 0 3.951762 -0.574248 0.502943 25 6 0 -2.765629 3.706389 -0.346101 26 6 0 5.137147 -0.652010 1.251083 27 6 0 4.020365 -0.104852 -0.818261 28 6 0 6.351335 -0.265147 0.705907 29 6 0 5.231494 0.283369 -1.372387 30 6 0 6.408393 0.208261 -0.613938 31 6 0 7.658878 0.607362 -1.179838 32 1 0 -1.532137 -2.041286 0.977247 33 1 0 -0.304883 1.053690 1.075908 34 1 0 -1.715010 0.402575 1.936203 35 1 0 -0.129729 -2.108605 -1.740343 36 1 0 -1.779130 -2.684607 -1.426625 37 1 0 -0.396550 -3.502192 -0.676969 38 1 0 -1.000703 1.219068 -1.369340 39 1 0 -2.822839 0.019158 -2.546414 40 1 0 -5.978950 -1.312970 1.024281 41 1 0 -5.238800 -0.320633 -3.086534 42 1 0 -3.590621 2.124080 2.255033 43 1 0 3.044427 -1.205505 3.234503 44 1 0 -2.826197 4.478099 -1.097907 45 1 0 5.118418 -1.029854 2.266101 46 1 0 3.109916 -0.048890 -1.400473 47 1 0 7.260033 -0.331897 1.291317 48 1 0 5.273377 0.646671 -2.391883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.372280 0.000000 3 F 8.712623 4.692483 0.000000 4 O 4.606826 4.284974 6.318444 0.000000 5 N 4.987861 3.516018 6.152612 2.968393 0.000000 6 N 2.571401 5.328778 8.738975 3.152088 4.826495 7 N 5.895262 4.671062 6.503629 2.843688 1.360100 8 N 7.065725 4.749023 6.120833 4.795049 2.193694 9 N 9.370281 12.824807 15.830778 9.549492 11.086926 10 C 3.825846 2.902395 5.686203 1.414427 2.481627 11 C 2.850222 3.134810 6.379617 2.402742 3.851666 12 C 3.584554 2.939540 6.401595 2.414371 1.454164 13 C 4.979092 2.382694 4.147426 2.430066 2.888253 14 C 3.979808 4.186758 6.435421 2.810948 5.042077 15 C 1.765997 4.141595 7.839884 3.036495 4.302901 16 C 5.179872 1.367190 3.595859 3.744899 3.398401 17 C 6.229307 3.627864 3.621897 2.760927 3.668175 18 C 2.553626 6.228707 9.983316 4.403414 5.630068 19 C 6.483427 2.341439 2.351262 4.879412 4.438212 20 C 7.368620 4.119989 2.362328 4.150556 4.649350 21 C 5.850117 3.598879 5.907446 4.210325 1.348599 22 C 1.726372 5.950298 10.129480 5.126672 5.787588 23 C 7.450182 3.597316 1.350523 5.005748 4.947452 24 C 3.998142 7.610033 11.151730 5.197919 6.596417 25 C 7.022402 5.228694 6.448831 4.058730 2.098152 26 C 4.727513 8.698251 12.453097 6.573274 7.741041 27 C 4.991396 8.043287 11.107363 4.907660 6.667379 28 C 6.102489 9.974923 13.565287 7.494878 8.762903 29 C 6.310398 9.407863 12.337239 6.081288 7.827781 30 C 6.791674 10.302306 13.520865 7.290872 8.808962 31 C 8.216915 11.693433 14.786320 8.516297 10.049873 32 H 2.791621 2.395278 6.061088 3.312595 4.114609 33 H 3.254225 3.898164 7.448778 2.569063 2.077532 34 H 3.240006 2.309523 6.412249 3.358733 2.063881 35 H 4.434731 5.022628 7.003104 2.513014 5.201956 36 H 4.839033 4.024262 5.515014 3.089922 5.187024 37 H 3.918393 4.704552 7.119998 3.840840 5.952561 38 H 5.175513 4.617080 6.438146 0.973351 2.499604 39 H 6.451764 4.504550 4.503193 2.343328 3.901243 40 H 6.879479 2.574076 2.611751 5.849392 5.121042 41 H 8.328781 5.201738 2.598552 4.772242 5.460460 42 H 5.727956 3.167481 5.893337 4.865271 2.135520 43 H 2.459048 6.743596 11.074300 6.158235 6.579122 44 H 7.972922 6.235673 6.930182 4.663304 3.138137 45 H 4.460213 8.669707 12.680301 7.073669 7.995144 46 H 4.919389 7.431735 10.193094 3.972429 6.001918 47 H 6.802470 10.829887 14.554118 8.535702 9.675751 48 H 7.130805 9.888532 12.466358 6.230354 8.128187 6 7 8 9 10 6 N 0.000000 7 N 5.160912 0.000000 8 N 7.002052 2.258281 0.000000 9 N 7.620184 10.737621 12.792768 0.000000 10 C 3.231451 3.007861 4.454133 10.372811 0.000000 11 C 2.493372 4.500990 5.904596 10.051808 1.567804 12 C 3.556700 2.440368 3.614860 10.371920 1.552736 13 C 4.680064 3.416727 4.267799 11.831378 1.538815 14 C 3.021184 5.431326 6.977552 10.096944 2.563367 15 C 1.293607 4.932374 6.486937 8.876897 2.549180 16 C 5.523838 4.253662 4.456454 12.920176 2.577783 17 C 5.517726 3.732128 4.609733 12.249888 2.555621 18 C 1.381684 6.012497 7.771354 6.867502 4.423822 19 C 6.857205 5.167848 4.958927 14.227950 3.870370 20 C 6.853073 4.734346 5.095372 13.612477 3.850407 21 C 6.069314 2.208170 1.322445 12.327009 3.560049 22 C 2.314949 6.435531 7.889986 7.776678 4.777357 23 C 7.406300 5.343091 5.237623 14.518248 4.335681 24 C 2.459644 6.739605 8.652729 5.395106 5.535881 25 C 6.472625 1.325180 1.357683 11.839015 4.120082 26 C 3.745152 7.934942 9.752965 4.829530 6.831674 27 C 2.844672 6.534662 8.630714 4.833894 5.592330 28 C 4.883357 8.796985 10.695742 3.506062 7.931710 29 C 4.229734 7.553855 9.680367 3.509533 6.889386 30 C 5.086107 8.633537 10.669535 2.585345 7.965051 31 C 6.481985 9.768071 11.820526 1.155928 9.284191 32 H 3.324552 5.004075 6.036813 10.943416 2.148928 33 H 2.953778 2.721367 4.203073 9.377185 2.160647 34 H 3.977686 3.314573 3.931261 10.995582 2.198499 35 H 2.792144 5.336623 7.137882 9.311039 2.831302 36 H 4.058892 5.546904 6.904032 11.059504 2.779571 37 H 3.246017 6.435459 7.936359 10.138211 3.510272 38 H 3.790414 2.011792 4.112567 9.679498 1.951311 39 H 5.300723 3.629232 4.918122 11.565621 2.719866 40 H 7.583968 5.981791 5.478354 15.057348 4.730519 41 H 7.600636 5.327819 5.707154 14.040906 4.720970 42 H 6.392485 3.235866 2.149829 12.919222 3.947975 43 H 3.355830 7.258091 8.601481 7.741922 5.785194 44 H 7.199017 2.103990 2.151307 12.043986 4.962191 45 H 4.101573 8.353561 10.014573 5.629052 7.127021 46 H 2.471589 5.778553 7.944877 5.651353 4.807154 47 H 5.846407 9.753042 11.584343 3.485859 8.912769 48 H 4.860187 7.683285 9.871478 3.492100 7.213389 11 12 13 14 15 11 C 0.000000 12 C 2.561525 0.000000 13 C 2.533113 2.539524 0.000000 14 C 1.536658 3.920381 3.103169 0.000000 15 C 1.507237 2.884784 3.869971 2.500919 0.000000 16 C 3.179298 3.097137 1.393631 3.887344 4.484699 17 C 3.565050 3.662676 1.397729 3.632580 4.917610 18 C 3.682965 4.386822 5.903751 4.304115 2.227512 19 C 4.454515 4.403049 2.453117 4.907683 5.821935 20 C 4.740708 4.824452 2.442146 4.699404 6.169007 21 C 4.867579 2.543303 3.504347 6.081135 5.413353 22 C 3.926269 4.482592 6.164182 4.808322 2.448018 23 C 5.075424 5.095973 2.796914 5.222766 6.523266 24 C 4.945409 5.511856 7.044943 5.343537 3.590187 25 C 5.652865 3.488824 4.154859 6.575101 6.177490 26 C 6.175765 6.666114 8.344077 6.610160 4.737122 27 C 5.226060 5.750767 7.060264 5.392261 4.129074 28 C 7.367574 7.792921 9.450659 7.682918 5.985755 29 C 6.589134 7.023673 8.335095 6.659940 5.515538 30 C 7.553980 7.957057 9.455213 7.712978 6.320136 31 C 8.928601 9.280711 10.756719 9.016965 7.731256 32 H 1.092356 2.851080 2.627302 2.155854 2.110270 33 H 2.837943 1.090046 3.467488 4.165702 2.596772 34 H 2.757488 1.087322 2.869446 4.244085 3.045728 35 H 2.166173 4.178417 3.572863 1.088752 2.753595 36 H 2.175012 4.264543 2.738556 1.091710 3.451649 37 H 2.167072 4.718016 4.040917 1.091920 2.734193 38 H 3.233959 2.422091 2.763973 3.776850 3.748507 39 H 3.748597 3.905350 2.130850 3.615171 4.950260 40 H 5.168926 5.079038 3.427299 5.695745 6.460322 41 H 5.619924 5.736294 3.426501 5.392513 7.028524 42 H 5.027743 2.882107 3.786953 6.326860 5.570089 43 H 4.960429 5.338826 7.153344 5.856267 3.506730 44 H 6.510305 4.471342 4.959781 7.300772 7.030102 45 H 6.360870 6.855578 8.611428 6.911411 4.865400 46 H 4.576164 5.142340 6.215219 4.643367 3.723364 47 H 8.305527 8.702449 10.434817 8.652215 6.881126 48 H 7.051346 7.449457 8.584444 6.990314 6.145138 16 17 18 19 20 16 C 0.000000 17 C 2.368634 0.000000 18 C 6.629194 6.827913 0.000000 19 C 1.384164 2.785717 7.991402 0.000000 20 C 2.753197 1.392317 8.163029 2.424592 0.000000 21 C 3.560578 4.216818 6.812039 4.298293 4.863554 22 C 6.620388 7.280161 1.372750 7.973497 8.543979 23 C 2.363222 2.386502 8.647920 1.385895 1.384926 24 C 7.907860 7.815805 1.472621 9.264054 9.186826 25 C 4.753290 4.286540 7.291527 5.394913 4.974499 26 C 9.122631 9.177165 2.513426 10.490497 10.542857 27 C 8.111110 7.601728 2.486361 9.422264 8.980004 28 C 10.320744 10.176966 3.784537 11.682949 11.557439 29 C 9.435744 8.777527 3.766471 10.731047 10.146833 30 C 10.470080 10.006536 4.282186 11.801182 11.386357 31 C 11.817333 11.228256 5.711583 13.135148 12.599752 32 H 2.754196 3.827812 4.319162 3.970783 4.791572 33 H 4.141683 4.491882 3.579386 5.471643 5.747048 34 H 2.930048 4.176304 4.656123 4.213286 5.175791 35 H 4.610442 3.858729 4.114080 5.638965 5.025062 36 H 3.446967 2.999852 5.366531 4.232301 3.860373 37 H 4.605015 4.628693 4.331512 5.568564 5.585358 38 H 4.041206 2.951462 4.904088 5.105303 4.270469 39 H 3.348079 1.081374 6.632967 3.867048 2.146556 40 H 2.152775 3.866969 8.636116 1.081303 3.408629 41 H 3.835146 2.165785 8.939859 3.396941 1.082068 42 H 3.450279 4.681752 7.064191 4.108876 5.204148 43 H 7.524992 8.307809 2.213931 8.866258 9.557603 44 H 5.644431 4.841152 8.020389 6.175476 5.428962 45 H 9.245006 9.565290 2.743974 10.611918 10.902378 46 H 7.351814 6.643562 2.674327 8.620558 8.012750 47 H 11.251360 11.206352 4.658686 12.620749 12.584363 48 H 9.776402 8.862219 4.632700 11.019970 10.201491 21 22 23 24 25 21 C 0.000000 22 C 6.799642 0.000000 23 C 4.875821 8.820663 0.000000 24 C 7.830217 2.542735 9.810425 0.000000 25 C 2.096831 7.636715 5.467413 8.010497 0.000000 26 C 8.910829 3.040775 11.111899 1.403887 9.165180 27 C 7.973335 3.775061 9.779449 1.403788 7.797321 28 C 9.957526 4.422468 12.222688 2.427898 9.999942 29 C 9.125914 4.958282 11.021184 2.426949 8.759241 30 C 10.062385 5.228488 12.190143 2.809765 9.821982 31 C 11.297324 6.633975 13.465345 4.239182 10.907310 32 H 4.890002 4.234057 4.822166 5.696518 6.025656 33 H 3.250804 3.760740 6.128942 4.593201 3.887697 34 H 2.661933 4.430043 5.162427 5.926273 4.150651 35 H 6.367286 4.908604 5.782346 4.903587 6.534986 36 H 6.087614 5.825297 4.377689 6.404684 6.556336 37 H 6.961383 4.715694 5.976457 5.373348 7.595107 38 H 3.730376 5.615952 5.162593 5.590021 3.216947 39 H 4.660422 7.277074 3.370286 7.452914 4.294220 40 H 4.780688 8.467152 2.160053 9.971787 6.115337 41 H 5.672202 9.423691 2.140466 9.869909 5.462916 42 H 1.079144 6.848506 4.933620 8.199898 3.154396 43 H 7.507240 1.078240 9.778028 2.946720 8.408578 44 H 3.138884 8.475897 6.051340 8.604049 1.079081 45 H 9.081728 2.751316 11.349442 2.162727 9.561056 46 H 7.339390 4.036058 8.879667 2.146555 7.052365 47 H 10.828852 5.084788 13.210646 3.409534 10.931733 48 H 9.437676 5.896229 11.179957 3.408420 8.841533 26 27 28 29 30 26 C 0.000000 27 C 2.414284 0.000000 28 C 1.386049 2.789660 0.000000 29 C 2.786831 1.387301 2.423678 0.000000 30 C 2.415458 2.417119 1.403339 1.402134 0.000000 31 C 3.722166 3.725152 2.454990 2.456469 1.429418 32 H 6.817949 6.148488 8.085630 7.528048 8.405019 33 H 5.705769 4.861880 6.795695 6.102378 6.974125 34 H 6.966606 6.382717 8.186904 7.695121 8.516493 35 H 6.229790 4.699846 7.168450 5.882147 7.027354 36 H 7.690023 6.376472 8.746767 7.613191 8.721507 37 H 6.516343 5.574139 7.610831 6.818281 7.751044 38 H 6.931144 5.221836 7.782159 6.302048 7.515788 39 H 8.844932 7.059131 9.737755 8.143735 9.433232 40 H 11.138039 10.239180 12.378821 11.574384 12.587461 41 H 11.251001 9.535396 12.194955 10.626861 11.918498 42 H 9.213497 8.505315 10.341696 9.714736 10.577412 43 H 2.935948 4.311472 4.267753 5.312574 5.303348 44 H 9.759643 8.243607 10.487097 9.088316 10.185451 45 H 1.083226 3.402152 2.130508 3.869875 3.389924 46 H 3.391779 1.082137 3.871744 2.147622 3.400694 47 H 2.147262 3.872637 1.083002 3.404239 2.155704 48 H 3.869927 2.147350 3.404366 1.083104 2.154427 31 32 33 34 35 31 C 0.000000 32 H 9.805259 0.000000 33 H 8.289095 3.330881 0.000000 34 H 9.880355 2.631634 1.775532 0.000000 35 H 8.267590 3.058852 4.238168 4.726112 0.000000 36 H 9.998698 2.500693 4.734020 4.565459 1.775027 37 H 9.057109 2.481982 4.882319 4.879980 1.773145 38 H 8.683227 4.052013 2.547696 3.479010 3.459718 39 H 10.586779 4.281066 4.531178 4.633373 3.525615 40 H 13.947622 4.506307 6.148071 4.685710 6.518401 41 H 13.070836 5.763187 6.599865 6.178027 5.577785 42 H 11.859594 4.818752 3.651320 2.565765 6.771737 43 H 6.638227 5.170945 4.580543 5.188809 5.969921 44 H 11.177035 6.962991 4.775884 5.201005 7.146211 45 H 4.583548 6.849381 5.930423 6.989737 6.690168 46 H 4.601348 5.583175 4.359931 5.883632 3.853990 47 H 2.673555 8.962304 7.693777 9.028107 8.182680 48 H 2.676044 8.055506 6.580899 8.223713 6.099968 36 37 38 39 40 36 H 0.000000 37 H 1.772556 0.000000 38 H 3.980944 4.809852 0.000000 39 H 3.107024 4.667077 2.479005 0.000000 40 H 5.052406 6.232987 6.076478 4.948278 0.000000 41 H 4.506994 6.275007 4.825029 2.498811 4.293175 42 H 6.321358 7.103073 4.545636 5.298497 4.362589 43 H 6.868810 5.693391 6.590676 8.327281 9.290746 44 H 7.246293 8.352569 3.745315 4.688319 6.926760 45 H 7.996912 6.722275 7.464431 9.344747 11.170221 46 H 5.554319 4.974339 4.301845 6.042796 9.491301 47 H 9.727740 8.517522 8.816141 10.794245 13.277970 48 H 7.859198 7.232017 6.382578 8.121968 11.921629 41 42 43 44 45 41 H 0.000000 42 H 6.101266 0.000000 43 H 10.457072 7.487947 0.000000 44 H 5.727400 4.167487 9.248641 0.000000 45 H 11.680140 9.262547 2.295669 10.235771 0.000000 46 H 8.521602 7.936101 4.777557 7.471453 4.294198 47 H 13.243358 11.166792 4.723399 11.427007 2.454355 48 H 10.579418 10.116670 6.328902 9.053028 4.952935 46 47 48 46 H 0.000000 47 H 4.954725 0.000000 48 H 2.479368 4.297716 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820927 0.0622033 0.0595370 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0157847140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.9574055947 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.00D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.10D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000014 0.000242 0.000250 Rot= 1.000000 0.000095 0.000008 -0.000035 Ang= 0.01 deg. ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not 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. SCF Done: E(RB3LYP) = -1795.86155566 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016937 -0.000019685 -0.000023928 2 9 0.000004224 0.000004068 0.000028301 3 9 0.000000934 0.000005551 -0.000004034 4 8 0.000055798 -0.000009643 0.000047343 5 7 -0.000115901 -0.000008882 -0.000034034 6 7 -0.000008679 -0.000041947 -0.000056157 7 7 0.000038311 -0.000034266 0.000054369 8 7 -0.000009145 0.000034996 -0.000044035 9 7 -0.000000666 -0.000000084 -0.000007144 10 6 0.000081224 -0.000044961 -0.000044061 11 6 0.000045599 -0.000123073 -0.000097625 12 6 0.000002399 0.000116610 0.000040637 13 6 -0.000082310 0.000002912 -0.000016861 14 6 0.000000777 -0.000001240 0.000006923 15 6 -0.000021044 0.000039373 0.000089663 16 6 0.000003952 0.000000589 -0.000034844 17 6 -0.000005889 -0.000001954 0.000043724 18 6 0.000016233 -0.000005930 0.000033314 19 6 -0.000005802 0.000001277 0.000007831 20 6 0.000025334 0.000008923 -0.000011808 21 6 0.000083519 0.000028932 0.000032880 22 6 -0.000005266 0.000037558 0.000013374 23 6 -0.000005167 -0.000002503 0.000001556 24 6 0.000007597 0.000008129 0.000018276 25 6 -0.000030040 0.000017493 0.000000079 26 6 -0.000002193 -0.000009063 -0.000008990 27 6 -0.000003386 0.000015980 -0.000010585 28 6 0.000008068 0.000005221 -0.000005315 29 6 -0.000004954 -0.000000253 0.000000598 30 6 -0.000012221 -0.000006633 0.000005362 31 6 0.000013434 0.000002503 0.000010774 32 1 0.000007619 0.000008512 0.000000142 33 1 -0.000003255 -0.000015183 -0.000005610 34 1 0.000002950 -0.000003283 0.000008724 35 1 -0.000009074 -0.000002392 -0.000008763 36 1 0.000000189 0.000018509 0.000006402 37 1 -0.000008388 0.000016958 0.000011946 38 1 -0.000048167 0.000002351 -0.000007884 39 1 0.000003718 -0.000003313 -0.000021264 40 1 -0.000000668 -0.000002155 0.000003556 41 1 -0.000010937 -0.000004890 -0.000001940 42 1 -0.000000914 -0.000021519 -0.000010480 43 1 0.000022096 0.000000354 -0.000017646 44 1 -0.000007097 0.000000650 0.000004518 45 1 -0.000008290 -0.000008082 0.000001730 46 1 0.000000617 -0.000006097 0.000002137 47 1 -0.000000098 0.000000532 -0.000002418 48 1 0.000001895 -0.000000950 0.000001270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123073 RMS 0.000030167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109065 RMS 0.000016388 Search for a local minimum. Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.90D-07 DEPred=-8.83D-07 R= 8.94D-01 Trust test= 8.94D-01 RLast= 1.85D-02 DXMaxT set to 3.36D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00140 0.00248 0.00281 0.00385 0.00695 Eigenvalues --- 0.00824 0.00966 0.01193 0.01299 0.01490 Eigenvalues --- 0.01696 0.01751 0.01810 0.01854 0.02021 Eigenvalues --- 0.02053 0.02112 0.02118 0.02135 0.02141 Eigenvalues --- 0.02154 0.02156 0.02166 0.02185 0.02193 Eigenvalues --- 0.02225 0.02238 0.02279 0.02284 0.02289 Eigenvalues --- 0.02351 0.02415 0.02455 0.02482 0.03016 Eigenvalues --- 0.03423 0.04054 0.04532 0.04800 0.04931 Eigenvalues --- 0.05407 0.05544 0.05655 0.05744 0.05852 Eigenvalues --- 0.06509 0.06716 0.08197 0.09459 0.13397 Eigenvalues --- 0.15458 0.15915 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16012 0.16041 0.16288 0.16393 0.16638 Eigenvalues --- 0.18221 0.18884 0.21312 0.22031 0.22414 Eigenvalues --- 0.22952 0.22985 0.23287 0.23524 0.23930 Eigenvalues --- 0.23954 0.24339 0.24715 0.24818 0.24957 Eigenvalues --- 0.24998 0.25010 0.25014 0.25456 0.25627 Eigenvalues --- 0.26350 0.27415 0.27971 0.28512 0.29213 Eigenvalues --- 0.30431 0.32072 0.32415 0.34285 0.34597 Eigenvalues --- 0.34644 0.34784 0.35003 0.35079 0.35312 Eigenvalues --- 0.35603 0.35623 0.35638 0.35722 0.35759 Eigenvalues --- 0.35786 0.35837 0.36104 0.36114 0.36233 Eigenvalues --- 0.36374 0.40336 0.41069 0.41400 0.42126 Eigenvalues --- 0.42983 0.43857 0.45055 0.45142 0.45260 Eigenvalues --- 0.46411 0.46787 0.46975 0.47289 0.47561 Eigenvalues --- 0.47921 0.48199 0.48492 0.49398 0.50567 Eigenvalues --- 0.51654 0.53358 0.54472 0.54903 0.57656 Eigenvalues --- 0.61265 0.65921 1.30422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.27661710D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14913 0.35960 -0.32221 -0.34203 -0.01981 RFO-DIIS coefs: 0.16792 0.01888 -0.00548 0.00142 -0.00743 Iteration 1 RMS(Cart)= 0.00225067 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33725 -0.00001 0.00001 -0.00004 -0.00003 3.33722 R2 3.26237 0.00002 0.00015 -0.00003 0.00011 3.26248 R3 2.58362 0.00003 0.00001 0.00004 0.00005 2.58367 R4 2.55212 -0.00000 0.00002 -0.00001 0.00001 2.55212 R5 2.67288 -0.00003 0.00010 -0.00013 -0.00004 2.67284 R6 1.83937 0.00001 -0.00011 0.00008 -0.00003 1.83934 R7 2.57022 -0.00004 -0.00012 0.00002 -0.00010 2.57012 R8 2.74797 0.00003 -0.00018 0.00018 -0.00001 2.74796 R9 2.54848 -0.00003 -0.00007 -0.00001 -0.00008 2.54840 R10 2.44456 0.00001 -0.00002 0.00003 0.00001 2.44457 R11 2.61100 0.00002 0.00002 0.00001 0.00003 2.61103 R12 2.50423 0.00003 0.00002 0.00003 0.00005 2.50428 R13 2.49906 0.00004 0.00004 0.00003 0.00007 2.49913 R14 2.56565 -0.00003 0.00007 -0.00006 0.00000 2.56565 R15 2.18439 0.00000 -0.00001 0.00000 -0.00000 2.18439 R16 2.96272 0.00006 0.00011 0.00001 0.00013 2.96285 R17 2.93425 0.00011 0.00004 0.00022 0.00025 2.93450 R18 2.90794 0.00007 0.00030 -0.00001 0.00029 2.90823 R19 2.90386 -0.00003 0.00011 -0.00014 -0.00004 2.90383 R20 2.84827 0.00001 -0.00008 0.00002 -0.00006 2.84821 R21 2.06425 -0.00001 -0.00004 0.00002 -0.00002 2.06423 R22 2.05989 -0.00001 -0.00008 0.00004 -0.00004 2.05985 R23 2.05474 0.00001 -0.00003 0.00003 0.00000 2.05474 R24 2.63358 -0.00000 0.00000 -0.00001 -0.00001 2.63357 R25 2.64133 -0.00001 0.00007 -0.00008 -0.00001 2.64132 R26 2.05744 -0.00000 0.00004 -0.00002 0.00002 2.05746 R27 2.06303 -0.00001 0.00002 -0.00002 -0.00001 2.06302 R28 2.06343 -0.00001 -0.00004 -0.00001 -0.00005 2.06338 R29 2.61569 0.00000 -0.00000 0.00001 0.00001 2.61570 R30 2.63110 -0.00001 0.00002 -0.00003 -0.00001 2.63108 R31 2.04350 0.00002 -0.00010 0.00010 0.00001 2.04351 R32 2.59412 -0.00002 0.00002 -0.00004 -0.00002 2.59410 R33 2.78285 -0.00000 -0.00005 0.00002 -0.00004 2.78281 R34 2.61896 0.00001 -0.00003 0.00003 0.00000 2.61896 R35 2.04337 0.00000 -0.00002 0.00002 0.00000 2.04337 R36 2.61713 0.00001 -0.00004 0.00004 -0.00000 2.61713 R37 2.04481 0.00000 -0.00001 0.00001 0.00001 2.04482 R38 2.03929 0.00000 -0.00001 0.00001 -0.00000 2.03929 R39 2.03758 -0.00000 0.00000 0.00000 0.00000 2.03758 R40 2.65296 -0.00001 -0.00001 -0.00002 -0.00003 2.65293 R41 2.65277 0.00001 0.00001 0.00000 0.00001 2.65279 R42 2.03917 -0.00000 -0.00001 0.00000 -0.00001 2.03916 R43 2.61925 0.00001 0.00003 -0.00000 0.00003 2.61928 R44 2.04700 0.00000 -0.00001 0.00002 0.00001 2.04701 R45 2.62162 -0.00000 0.00002 -0.00002 0.00000 2.62162 R46 2.04494 -0.00000 0.00001 -0.00001 0.00001 2.04495 R47 2.65193 -0.00001 -0.00001 -0.00001 -0.00002 2.65191 R48 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R49 2.64965 0.00000 0.00000 0.00001 0.00002 2.64966 R50 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04677 R51 2.70121 0.00001 -0.00001 0.00003 0.00002 2.70123 A1 1.55336 -0.00000 0.00002 -0.00004 -0.00001 1.55335 A2 1.88829 -0.00004 0.00009 -0.00022 -0.00013 1.88816 A3 2.09823 -0.00003 -0.00028 0.00008 -0.00020 2.09803 A4 1.90618 0.00000 0.00008 -0.00005 0.00003 1.90621 A5 2.27358 0.00003 0.00024 0.00003 0.00027 2.27385 A6 1.96694 -0.00001 0.00004 -0.00010 -0.00006 1.96688 A7 1.79353 0.00001 -0.00002 0.00004 0.00002 1.79355 A8 1.79676 -0.00001 -0.00005 0.00002 -0.00004 1.79673 A9 1.87172 -0.00002 0.00019 -0.00017 0.00002 1.87174 A10 1.89941 -0.00002 0.00002 -0.00011 -0.00009 1.89932 A11 1.93158 0.00002 0.00025 -0.00022 0.00003 1.93161 A12 1.92581 0.00006 0.00017 0.00013 0.00030 1.92611 A13 1.90675 -0.00001 -0.00013 0.00016 0.00003 1.90678 A14 1.92785 -0.00004 -0.00048 0.00020 -0.00028 1.92756 A15 1.94283 -0.00001 0.00009 -0.00006 0.00003 1.94286 A16 1.95434 -0.00001 -0.00023 -0.00001 -0.00025 1.95409 A17 1.85690 0.00001 -0.00024 0.00006 -0.00018 1.85672 A18 1.92842 0.00003 0.00036 -0.00001 0.00035 1.92877 A19 1.90246 -0.00000 -0.00009 0.00012 0.00003 1.90249 A20 1.87561 -0.00001 0.00009 -0.00010 -0.00001 1.87560 A21 1.94077 0.00004 -0.00023 0.00028 0.00005 1.94081 A22 1.89615 -0.00000 -0.00033 0.00025 -0.00008 1.89607 A23 1.88015 -0.00001 0.00035 -0.00015 0.00019 1.88035 A24 1.89216 -0.00003 0.00049 -0.00048 0.00001 1.89217 A25 1.94687 -0.00000 -0.00023 0.00015 -0.00008 1.94679 A26 1.90701 0.00000 -0.00005 -0.00004 -0.00009 1.90692 A27 2.14642 -0.00000 -0.00020 0.00017 -0.00003 2.14639 A28 2.11024 -0.00000 0.00029 -0.00024 0.00006 2.11029 A29 2.02651 0.00000 -0.00010 0.00007 -0.00002 2.02649 A30 1.92024 0.00002 -0.00023 0.00023 0.00000 1.92024 A31 1.92939 -0.00002 -0.00006 -0.00009 -0.00015 1.92924 A32 1.91822 -0.00002 0.00010 -0.00015 -0.00005 1.91818 A33 1.90222 -0.00000 -0.00003 -0.00002 -0.00005 1.90217 A34 1.89898 0.00001 0.00011 0.00003 0.00014 1.89911 A35 1.89428 0.00002 0.00011 -0.00000 0.00011 1.89439 A36 1.98048 0.00001 -0.00002 0.00007 0.00005 1.98054 A37 2.10997 0.00003 0.00005 0.00001 0.00007 2.11004 A38 2.19267 -0.00004 -0.00004 -0.00008 -0.00012 2.19255 A39 2.08245 0.00000 -0.00000 0.00002 0.00002 2.08248 A40 2.03580 -0.00000 -0.00006 0.00002 -0.00005 2.03575 A41 2.16492 0.00000 0.00007 -0.00004 0.00002 2.16495 A42 2.13214 0.00000 0.00002 -0.00000 0.00002 2.13215 A43 2.05886 0.00001 -0.00002 0.00004 0.00001 2.05887 A44 2.09216 -0.00001 0.00000 -0.00003 -0.00003 2.09213 A45 1.99620 0.00001 0.00002 0.00003 0.00005 1.99626 A46 2.07675 0.00001 0.00001 0.00003 0.00003 2.07678 A47 2.21016 -0.00001 -0.00003 -0.00006 -0.00009 2.21007 A48 2.04391 -0.00001 0.00001 -0.00002 -0.00001 2.04390 A49 2.11481 0.00000 0.00001 -0.00001 -0.00000 2.11481 A50 2.12446 0.00001 -0.00002 0.00004 0.00001 2.12447 A51 2.06782 -0.00000 0.00003 -0.00003 0.00000 2.06782 A52 2.12324 0.00001 0.00007 0.00001 0.00008 2.12331 A53 2.09213 -0.00001 -0.00010 0.00002 -0.00008 2.09205 A54 1.92726 0.00001 -0.00000 0.00002 0.00002 1.92728 A55 2.14345 -0.00002 -0.00013 -0.00001 -0.00013 2.14331 A56 2.21247 0.00001 0.00013 -0.00001 0.00012 2.21259 A57 1.92776 -0.00000 -0.00007 0.00002 -0.00004 1.92771 A58 2.10763 0.00003 0.00022 0.00004 0.00026 2.10789 A59 2.24777 -0.00003 -0.00015 -0.00006 -0.00022 2.24755 A60 2.06750 0.00001 0.00001 0.00001 0.00002 2.06752 A61 2.08463 -0.00001 0.00002 -0.00003 -0.00001 2.08462 A62 2.13106 -0.00000 -0.00003 0.00003 -0.00001 2.13105 A63 2.12551 -0.00001 0.00000 -0.00005 -0.00005 2.12546 A64 2.08757 0.00000 -0.00005 0.00004 -0.00001 2.08756 A65 2.07010 0.00000 0.00005 0.00001 0.00006 2.07016 A66 2.00091 -0.00001 0.00000 -0.00003 -0.00002 2.00089 A67 2.12548 0.00001 0.00002 0.00005 0.00006 2.12554 A68 2.15678 -0.00000 -0.00002 -0.00002 -0.00004 2.15674 A69 2.11133 0.00000 -0.00003 0.00001 -0.00002 2.11131 A70 2.09910 -0.00001 -0.00006 -0.00004 -0.00010 2.09900 A71 2.07267 0.00001 0.00009 0.00003 0.00012 2.07279 A72 2.10850 -0.00000 -0.00003 -0.00001 -0.00004 2.10846 A73 2.07435 -0.00000 0.00002 -0.00001 0.00001 2.07436 A74 2.10033 0.00001 0.00001 0.00002 0.00003 2.10036 A75 2.09405 -0.00000 -0.00002 -0.00000 -0.00002 2.09403 A76 2.10041 0.00000 0.00003 0.00000 0.00003 2.10044 A77 2.08870 -0.00000 -0.00001 0.00000 -0.00001 2.08869 A78 2.09639 0.00000 -0.00002 0.00001 -0.00001 2.09637 A79 2.09855 0.00000 0.00003 -0.00000 0.00002 2.09857 A80 2.08825 -0.00000 -0.00000 -0.00001 -0.00001 2.08824 A81 2.08597 0.00000 0.00005 -0.00001 0.00004 2.08601 A82 2.09682 -0.00000 -0.00001 -0.00000 -0.00002 2.09680 A83 2.10039 0.00000 -0.00003 0.00001 -0.00002 2.10037 A84 3.14008 0.00001 -0.00030 0.00045 0.00015 3.14023 A85 3.14092 0.00000 -0.00001 0.00012 0.00011 3.14103 D1 0.00738 0.00001 -0.00025 0.00049 0.00024 0.00762 D2 -3.12302 0.00001 -0.00013 0.00029 0.00016 -3.12287 D3 -0.00757 -0.00001 0.00008 -0.00025 -0.00016 -0.00773 D4 3.12666 -0.00000 -0.00019 -0.00004 -0.00023 3.12643 D5 -2.78592 -0.00005 0.00024 -0.00097 -0.00074 -2.78666 D6 -0.70262 0.00001 0.00056 -0.00098 -0.00042 -0.70304 D7 1.41893 -0.00004 0.00013 -0.00094 -0.00081 1.41812 D8 3.05419 0.00001 0.00014 0.00058 0.00072 3.05490 D9 0.01102 -0.00002 -0.00026 -0.00003 -0.00028 0.01074 D10 -1.04062 -0.00000 -0.00093 0.00037 -0.00056 -1.04117 D11 1.04040 -0.00001 -0.00068 0.00011 -0.00057 1.03983 D12 3.10429 -0.00001 -0.00073 0.00011 -0.00061 3.10367 D13 1.97906 0.00002 -0.00046 0.00112 0.00066 1.97971 D14 -2.22311 0.00001 -0.00021 0.00086 0.00065 -2.22246 D15 -0.15922 0.00001 -0.00026 0.00086 0.00060 -0.15862 D16 -0.01614 0.00002 0.00033 -0.00005 0.00029 -0.01585 D17 3.12976 -0.00000 -0.00078 0.00042 -0.00036 3.12940 D18 -3.04621 -0.00000 -0.00007 -0.00073 -0.00081 -3.04702 D19 0.09969 -0.00002 -0.00118 -0.00027 -0.00145 0.09823 D20 -0.00501 -0.00001 0.00035 -0.00060 -0.00024 -0.00525 D21 3.12477 -0.00001 0.00022 -0.00038 -0.00016 3.12462 D22 -0.00106 0.00001 -0.00029 0.00041 0.00012 -0.00094 D23 -3.13018 0.00001 0.00012 0.00024 0.00036 -3.12981 D24 -0.00270 0.00001 0.00011 0.00009 0.00020 -0.00251 D25 3.13335 0.00001 0.00002 0.00006 0.00009 3.13344 D26 0.01346 -0.00001 -0.00025 0.00009 -0.00016 0.01330 D27 -3.13265 0.00001 0.00092 -0.00039 0.00052 -3.13213 D28 -0.00661 0.00000 0.00009 -0.00012 -0.00003 -0.00664 D29 3.14063 0.00000 0.00017 -0.00009 0.00008 3.14071 D30 -0.88379 -0.00002 0.00020 -0.00011 0.00009 -0.88370 D31 1.28460 0.00001 0.00056 -0.00017 0.00039 1.28498 D32 -2.95425 -0.00001 0.00040 -0.00026 0.00014 -2.95411 D33 -2.95006 -0.00002 -0.00004 0.00006 0.00002 -2.95004 D34 -0.78167 0.00001 0.00032 -0.00001 0.00032 -0.78135 D35 1.26267 -0.00001 0.00016 -0.00009 0.00007 1.26274 D36 1.21045 -0.00001 0.00054 -0.00038 0.00016 1.21062 D37 -2.90434 0.00002 0.00090 -0.00044 0.00046 -2.90388 D38 -0.86000 0.00000 0.00074 -0.00053 0.00021 -0.85979 D39 1.22061 -0.00000 -0.00013 0.00006 -0.00008 1.22053 D40 -0.86279 -0.00001 0.00010 -0.00011 -0.00001 -0.86281 D41 -2.96330 0.00001 -0.00001 0.00015 0.00014 -2.96316 D42 -3.01334 -0.00001 0.00021 -0.00014 0.00007 -3.01327 D43 1.18644 -0.00001 0.00044 -0.00031 0.00013 1.18657 D44 -0.91407 0.00000 0.00033 -0.00004 0.00029 -0.91378 D45 -0.90322 0.00000 -0.00016 0.00027 0.00011 -0.90310 D46 -2.98662 -0.00000 0.00007 0.00010 0.00018 -2.98644 D47 1.19605 0.00001 -0.00004 0.00037 0.00034 1.19639 D48 -3.06236 0.00001 0.00022 0.00013 0.00035 -3.06201 D49 0.08470 0.00001 0.00026 -0.00006 0.00020 0.08490 D50 1.16380 0.00003 -0.00009 0.00037 0.00028 1.16408 D51 -1.97233 0.00003 -0.00005 0.00018 0.00013 -1.97220 D52 -0.95765 -0.00002 0.00010 -0.00003 0.00007 -0.95757 D53 2.18941 -0.00002 0.00013 -0.00021 -0.00007 2.18934 D54 1.11681 -0.00000 0.00040 -0.00011 0.00028 1.11710 D55 -0.98501 0.00000 0.00062 -0.00019 0.00044 -0.98457 D56 -3.07566 0.00001 0.00046 -0.00003 0.00042 -3.07523 D57 -1.06614 0.00000 0.00037 -0.00005 0.00032 -1.06582 D58 3.11522 0.00001 0.00059 -0.00012 0.00047 3.11570 D59 1.02457 0.00001 0.00043 0.00003 0.00046 1.02504 D60 -3.12345 -0.00001 0.00011 -0.00000 0.00011 -3.12334 D61 1.05792 -0.00000 0.00033 -0.00007 0.00026 1.05817 D62 -1.03273 0.00000 0.00017 0.00008 0.00025 -1.03249 D63 1.85199 0.00000 0.00063 -0.00054 0.00009 1.85208 D64 -1.27698 -0.00001 0.00077 -0.00078 -0.00001 -1.27698 D65 -2.25479 -0.00000 0.00085 -0.00063 0.00021 -2.25457 D66 0.89943 -0.00001 0.00099 -0.00087 0.00012 0.89955 D67 -0.18108 0.00001 0.00099 -0.00055 0.00044 -0.18063 D68 2.97314 -0.00000 0.00113 -0.00078 0.00035 2.97349 D69 0.00484 0.00000 -0.00022 0.00006 -0.00017 0.00467 D70 -3.14140 -0.00001 -0.00018 -0.00011 -0.00029 3.14149 D71 3.14121 0.00001 -0.00026 0.00023 -0.00003 3.14118 D72 -0.00503 -0.00000 -0.00022 0.00006 -0.00015 -0.00518 D73 3.14038 0.00000 0.00016 0.00008 0.00024 3.14062 D74 0.00661 0.00001 0.00020 0.00010 0.00030 0.00691 D75 0.00389 0.00000 0.00019 -0.00009 0.00010 0.00399 D76 -3.12988 0.00000 0.00024 -0.00007 0.00017 -3.12971 D77 3.13960 -0.00001 0.00014 -0.00018 -0.00004 3.13956 D78 0.00041 -0.00001 0.00009 -0.00014 -0.00005 0.00036 D79 0.00254 0.00000 0.00010 -0.00002 0.00008 0.00262 D80 -3.13666 0.00000 0.00006 0.00002 0.00008 -3.13658 D81 -0.00045 0.00000 -0.00006 0.00008 0.00002 -0.00043 D82 3.14102 0.00000 -0.00005 0.00006 0.00001 3.14102 D83 3.13318 -0.00000 -0.00010 0.00005 -0.00005 3.13312 D84 -0.00854 -0.00000 -0.00010 0.00003 -0.00006 -0.00861 D85 0.00663 0.00000 0.00009 -0.00002 0.00007 0.00670 D86 -3.12684 -0.00001 0.00039 -0.00025 0.00014 -3.12670 D87 3.13463 0.00000 -0.00036 0.00016 -0.00020 3.13442 D88 0.00115 -0.00001 -0.00006 -0.00007 -0.00013 0.00102 D89 -2.96039 0.00001 0.00272 0.00078 0.00350 -2.95690 D90 0.18466 0.00001 0.00289 0.00063 0.00352 0.18817 D91 0.19536 0.00002 0.00319 0.00059 0.00378 0.19914 D92 -2.94278 0.00001 0.00336 0.00044 0.00380 -2.93898 D93 -3.14111 0.00000 -0.00004 0.00010 0.00005 -3.14106 D94 0.00130 0.00000 0.00005 0.00000 0.00005 0.00135 D95 -0.00193 0.00000 0.00000 0.00006 0.00006 -0.00187 D96 3.14048 -0.00000 0.00009 -0.00004 0.00005 3.14053 D97 3.14013 -0.00000 0.00002 -0.00012 -0.00010 3.14003 D98 -0.00229 -0.00000 -0.00007 -0.00003 -0.00009 -0.00238 D99 -0.00134 -0.00000 0.00002 -0.00011 -0.00009 -0.00143 D100 3.13943 -0.00000 -0.00007 -0.00001 -0.00008 3.13934 D101 -3.12949 0.00000 0.00032 -0.00002 0.00030 -3.12919 D102 0.02586 0.00000 0.00056 -0.00003 0.00053 0.02639 D103 0.00868 0.00000 0.00015 0.00013 0.00028 0.00896 D104 -3.11916 0.00000 0.00039 0.00012 0.00051 -3.11865 D105 3.13060 -0.00000 -0.00031 0.00002 -0.00028 3.13031 D106 -0.00966 -0.00000 -0.00033 -0.00000 -0.00034 -0.01000 D107 -0.00765 -0.00000 -0.00014 -0.00012 -0.00027 -0.00792 D108 3.13528 -0.00000 -0.00017 -0.00015 -0.00032 3.13496 D109 -0.00394 -0.00000 -0.00005 -0.00005 -0.00010 -0.00405 D110 -3.13870 -0.00000 0.00006 -0.00004 0.00002 -3.13868 D111 3.12410 -0.00000 -0.00028 -0.00004 -0.00032 3.12377 D112 -0.01065 -0.00000 -0.00018 -0.00003 -0.00021 -0.01086 D113 0.00192 0.00000 0.00002 0.00004 0.00007 0.00198 D114 -3.13871 0.00000 0.00005 0.00002 0.00007 -3.13865 D115 -3.14103 0.00000 0.00005 0.00007 0.00012 -3.14091 D116 0.00153 0.00000 0.00007 0.00005 0.00012 0.00165 D117 -0.00195 -0.00000 -0.00007 -0.00003 -0.00010 -0.00206 D118 -3.14093 -0.00000 -0.00002 0.00000 -0.00002 -3.14095 D119 3.13285 -0.00000 -0.00018 -0.00004 -0.00022 3.13263 D120 -0.00613 -0.00000 -0.00012 -0.00001 -0.00013 -0.00626 D121 0.00296 0.00000 0.00008 0.00004 0.00012 0.00308 D122 -3.14126 0.00000 0.00003 0.00001 0.00004 -3.14122 D123 -3.13959 0.00000 0.00006 0.00006 0.00012 -3.13947 D124 -0.00062 0.00000 0.00001 0.00003 0.00004 -0.00059 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.014589 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-3.469919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712059 -1.642406 2.588813 2 9 0 -3.537320 -1.006458 1.781538 3 9 0 -7.037220 -1.019678 -1.344166 4 8 0 -0.849239 0.258178 -1.306567 5 7 0 -2.106453 2.024704 0.720803 6 7 0 1.559239 -1.075677 0.228014 7 7 0 -1.834040 2.762961 -0.388474 8 7 0 -3.612552 3.619644 0.708269 9 7 0 8.670013 0.933170 -1.634606 10 6 0 -1.532101 -0.221502 -0.164570 11 6 0 -0.879780 -1.592963 0.225036 12 6 0 -1.362119 0.804526 0.988591 13 6 0 -3.023671 -0.439053 -0.474922 14 6 0 -0.791841 -2.533970 -0.986587 15 6 0 0.478267 -1.412879 0.853490 16 6 0 -3.952196 -0.819144 0.492324 17 6 0 -3.520141 -0.266806 -1.770099 18 6 0 2.649892 -0.966573 1.069243 19 6 0 -5.297767 -1.020664 0.237866 20 6 0 -4.863976 -0.457740 -2.080229 21 6 0 -3.177590 2.548637 1.350695 22 6 0 2.377104 -1.232686 2.388025 23 6 0 -5.729317 -0.831000 -1.065400 24 6 0 3.951471 -0.574190 0.503131 25 6 0 -2.763887 3.706312 -0.347933 26 6 0 5.137343 -0.655349 1.250110 27 6 0 4.019442 -0.100937 -0.816737 28 6 0 6.351439 -0.267735 0.705228 29 6 0 5.230468 0.288040 -1.370558 30 6 0 6.407851 0.209744 -0.613167 31 6 0 7.658228 0.609655 -1.178758 32 1 0 -1.532255 -2.041786 0.977398 33 1 0 -0.304418 1.053523 1.074779 34 1 0 -1.714299 0.402780 1.935608 35 1 0 -0.129793 -2.110570 -1.740131 36 1 0 -1.779518 -2.685508 -1.426302 37 1 0 -0.397455 -3.503704 -0.676252 38 1 0 -1.000963 1.217484 -1.370545 39 1 0 -2.823270 0.017160 -2.546700 40 1 0 -5.978962 -1.311203 1.025761 41 1 0 -5.239638 -0.321600 -3.085826 42 1 0 -3.589890 2.125056 2.253545 43 1 0 3.044340 -1.204808 3.234563 44 1 0 -2.823968 4.477856 -1.099938 45 1 0 5.118988 -1.036653 2.263846 46 1 0 3.108615 -0.042646 -1.398135 47 1 0 7.260555 -0.337118 1.289681 48 1 0 5.271923 0.654391 -2.388978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.371881 0.000000 3 F 8.712487 4.692494 0.000000 4 O 4.606936 4.285029 6.318658 0.000000 5 N 4.988103 3.515748 6.151814 2.968406 0.000000 6 N 2.571433 5.328521 8.739221 3.151963 4.826231 7 N 5.895262 4.671042 6.503444 2.843706 1.360047 8 N 7.065966 4.749567 6.120797 4.795302 2.193701 9 N 9.370160 12.823852 15.830829 9.548790 11.084748 10 C 3.825747 2.902480 5.686375 1.414408 2.481776 11 C 2.850235 3.135156 6.380056 2.402803 3.852016 12 C 3.584745 2.939375 6.401269 2.414393 1.454159 13 C 4.978977 2.382728 4.147443 2.430210 2.888105 14 C 3.979960 4.187297 6.436280 2.811009 5.042311 15 C 1.765981 4.141423 7.840079 3.036536 4.302948 16 C 5.179605 1.367217 3.595869 3.744994 3.398006 17 C 6.229278 3.627878 3.621888 2.761194 3.667987 18 C 2.553633 6.228205 9.983361 4.403226 5.629562 19 C 6.483173 2.341431 2.351280 4.879561 4.437565 20 C 7.368551 4.119994 2.362319 4.150808 4.648897 21 C 5.850398 3.599130 5.906935 4.210519 1.348557 22 C 1.726431 5.949741 10.129369 5.126595 5.787271 23 C 7.450032 3.597317 1.350526 5.005960 4.946788 24 C 3.998118 7.609413 11.151784 5.197563 6.595459 25 C 7.022496 5.229057 6.448940 4.058877 2.098146 26 C 4.727531 8.698015 12.453232 6.573453 7.741798 27 C 4.991260 8.042116 11.107296 4.906419 6.664005 28 C 6.102477 9.974553 13.565457 7.494910 8.763074 29 C 6.310251 9.406675 12.337220 6.080117 7.824335 30 C 6.791553 10.301465 13.520938 7.290302 8.807210 31 C 8.216790 11.692539 14.786422 8.515684 10.047871 32 H 2.791614 2.395585 6.061270 3.312528 4.114837 33 H 3.254775 3.898036 7.448495 2.569088 2.077456 34 H 3.239857 2.309349 6.412003 3.358710 2.064019 35 H 4.434822 5.023191 7.004240 2.513274 5.202295 36 H 4.839129 4.024837 5.515901 3.089505 5.186815 37 H 3.918687 4.704862 7.120602 3.840985 5.952793 38 H 5.175899 4.616779 6.437545 0.973335 2.499490 39 H 6.451837 4.504587 4.503165 2.343676 3.901363 40 H 6.879142 2.574041 2.611790 5.849510 5.120313 41 H 8.328791 5.201745 2.598459 4.772579 5.460075 42 H 5.728258 3.167323 5.892110 4.865265 2.135405 43 H 2.459273 6.743061 11.074154 6.158096 6.578709 44 H 7.972953 6.236143 6.930658 4.663468 3.138133 45 H 4.460221 8.669787 12.680356 7.074191 7.997493 46 H 4.919194 7.430188 10.192912 3.970326 5.996730 47 H 6.802523 10.829775 14.554360 8.536020 9.676914 48 H 7.130641 9.887081 12.466319 6.228741 8.123357 6 7 8 9 10 6 N 0.000000 7 N 5.160382 0.000000 8 N 7.001722 2.258286 0.000000 9 N 7.620232 10.734809 12.789355 0.000000 10 C 3.231118 3.008042 4.454720 10.371953 0.000000 11 C 2.493273 4.501231 5.905322 10.051775 1.567871 12 C 3.556398 2.440181 3.614958 10.370216 1.552871 13 C 4.680008 3.416956 4.268460 11.830897 1.538969 14 C 3.021498 5.431519 6.978246 10.097905 2.563436 15 C 1.293610 4.932228 6.487078 8.876896 2.549001 16 C 5.523729 4.253689 4.456999 12.919544 2.577896 17 C 5.517865 3.732467 4.610352 12.249824 2.555793 18 C 1.381699 6.011656 7.770578 6.867437 4.423403 19 C 6.857234 5.167739 4.959203 14.227527 3.870511 20 C 6.853285 4.734496 5.095768 13.612571 3.850577 21 C 6.069071 2.208115 1.322482 12.324264 3.560525 22 C 2.314995 6.434895 7.889402 7.776451 4.777041 23 C 7.406472 5.343029 5.237827 14.518161 4.335851 24 C 2.459666 6.738225 8.651287 5.395062 5.535321 25 C 6.472136 1.325206 1.357684 11.835536 4.120515 26 C 3.744888 7.935362 9.753451 4.829569 6.831620 27 C 2.845034 6.530587 8.626453 4.833850 5.591018 28 C 4.883205 8.796782 10.695459 3.506106 7.931513 29 C 4.230022 7.549635 9.675749 3.509471 6.888134 30 C 5.086152 8.631232 10.666869 2.585355 7.964299 31 C 6.482054 9.765471 11.817419 1.155927 9.283402 32 H 3.324497 5.004225 6.037537 10.943455 2.148843 33 H 2.953595 2.720851 4.202744 9.375269 2.160760 34 H 3.977155 3.314536 3.931659 10.993711 2.198561 35 H 2.792387 5.336921 7.138601 9.311932 2.831508 36 H 4.059017 5.546699 6.904445 11.060331 2.779300 37 H 3.246793 6.435657 7.936992 10.140181 3.510284 38 H 3.790596 2.011710 4.112449 9.678758 1.951196 39 H 5.300916 3.629867 4.918911 11.565749 2.720040 40 H 7.583953 5.981576 5.478500 15.056801 4.730635 41 H 7.600980 5.328069 5.707537 14.041328 4.721185 42 H 6.392261 3.235769 2.149927 12.916793 3.948179 43 H 3.355821 7.257285 8.600681 7.741314 5.784878 44 H 7.198451 2.104045 2.151280 12.040028 4.962641 45 H 4.100970 8.355625 10.017021 5.629201 7.127319 46 H 2.472263 5.772407 7.938727 5.651308 4.805197 47 H 5.846162 9.753889 11.585269 3.485923 8.912856 48 H 4.860638 7.677420 9.865067 3.491965 7.211790 11 12 13 14 15 11 C 0.000000 12 C 2.561956 0.000000 13 C 2.533321 2.539511 0.000000 14 C 1.536638 3.920727 3.103473 0.000000 15 C 1.507208 2.884815 3.869959 2.501180 0.000000 16 C 3.179619 3.096949 1.393626 3.887885 4.484637 17 C 3.565216 3.662675 1.397725 3.632843 4.917720 18 C 3.682884 4.386288 5.903561 4.304497 2.227486 19 C 4.454919 4.402754 2.453131 4.908437 5.821975 20 C 4.740970 4.824311 2.442147 4.699901 6.169161 21 C 4.868254 2.543419 3.504692 6.081742 5.413513 22 C 3.926273 4.482236 6.163984 4.808696 2.448030 23 C 5.075807 5.095708 2.796928 5.223503 6.523405 24 C 4.945324 5.510968 7.044676 5.344063 3.590167 25 C 5.653359 3.488783 4.155438 6.575558 6.177466 26 C 6.175408 6.666530 8.344140 6.609633 4.736893 27 C 5.226261 5.748066 7.059504 5.394158 4.129258 28 C 7.367317 7.792882 9.450651 7.682742 5.985607 29 C 6.589327 7.021007 8.334365 6.661786 5.515699 30 C 7.553934 7.955616 9.454822 7.713818 6.320124 31 C 8.928592 9.279118 10.756307 9.017926 7.731269 32 H 1.092344 2.851414 2.627224 2.155852 2.110231 33 H 2.838485 1.090027 3.467520 4.166164 2.597057 34 H 2.757801 1.087323 2.869459 4.244367 3.045479 35 H 2.166167 4.178796 3.573409 1.088763 2.753793 36 H 2.174879 4.264536 2.738540 1.091705 3.451757 37 H 2.167000 4.718382 4.040994 1.091894 2.734694 38 H 3.234065 2.422084 2.763621 3.776846 3.748768 39 H 3.748622 3.905533 2.130857 3.615096 4.950398 40 H 5.169352 5.078675 3.427308 5.696571 6.460326 41 H 5.620190 5.736217 3.426532 5.392985 7.028765 42 H 5.028242 2.882165 3.786792 6.327248 5.570192 43 H 4.960508 5.338417 7.153141 5.856711 3.506784 44 H 6.510781 4.471276 4.960497 7.301240 7.030036 45 H 6.360146 6.857183 8.611671 6.909789 4.864869 46 H 4.576622 5.138251 6.214048 4.646464 3.723720 47 H 8.305159 8.703132 10.435014 8.651510 6.880912 48 H 7.051746 7.445872 8.583478 6.992966 6.145433 16 17 18 19 20 16 C 0.000000 17 C 2.368608 0.000000 18 C 6.628887 6.827946 0.000000 19 C 1.384168 2.785710 7.991208 0.000000 20 C 2.753177 1.392310 8.163105 2.424587 0.000000 21 C 3.560726 4.217039 6.811422 4.298076 4.863480 22 C 6.620026 7.280139 1.372740 7.973192 8.543950 23 C 2.363218 2.386498 8.647902 1.385896 1.384925 24 C 7.907470 7.815821 1.472602 9.263807 9.186916 25 C 4.753721 4.287207 7.290626 5.395184 4.974992 26 C 9.122543 9.177400 2.513362 10.490454 10.543082 27 C 8.110270 7.601429 2.486345 9.421702 8.979912 28 C 10.320576 10.177198 3.784486 11.682866 11.557700 29 C 9.434910 8.777281 3.766438 10.730493 10.146804 30 C 10.469542 10.006530 4.282112 11.800834 11.386479 31 C 11.816766 11.228260 5.711518 13.134786 12.599904 32 H 2.754318 3.827661 4.319128 3.970980 4.791519 33 H 4.141549 4.491935 3.578933 5.471400 5.746961 34 H 2.929907 4.176323 4.655306 4.213047 5.175703 35 H 4.611117 3.859381 4.114360 5.639887 5.025933 36 H 3.447458 2.999681 5.366764 4.233112 3.860629 37 H 4.605282 4.628734 4.332449 5.569036 5.585594 38 H 4.040782 2.951105 4.904224 5.104784 4.269999 39 H 3.348066 1.081377 6.633119 3.867043 2.146534 40 H 2.152779 3.866962 8.635843 1.081304 3.408631 41 H 3.835129 2.165828 8.940093 3.396910 1.082073 42 H 3.449853 4.681408 7.063683 4.107964 5.203434 43 H 7.524636 8.307762 2.213810 8.865938 9.557541 44 H 5.645035 4.842065 8.019370 6.176013 5.429799 45 H 9.245107 9.565560 2.743798 10.611958 10.902555 46 H 7.350636 6.642968 2.674327 8.619761 8.012475 47 H 11.251396 11.206721 4.658650 12.620816 12.584716 48 H 9.775356 8.861829 4.632695 11.019277 10.201402 21 22 23 24 25 21 C 0.000000 22 C 6.799198 0.000000 23 C 4.875528 8.820519 0.000000 24 C 7.829045 2.542650 9.810398 0.000000 25 C 2.096830 7.636030 5.467699 8.008935 0.000000 26 C 8.911440 3.040902 11.112009 1.403872 9.165547 27 C 7.969647 3.774735 9.779219 1.403795 7.792847 28 C 9.957459 4.422474 12.222809 2.427881 9.999568 29 C 9.122005 4.957947 11.020992 2.426930 8.754431 30 C 10.060212 5.228257 12.190099 2.809711 9.819222 31 C 11.294811 6.633734 13.465315 4.239138 10.904129 32 H 4.890651 4.234100 4.822277 5.696492 6.026113 33 H 3.250633 3.760575 6.128729 4.592257 3.887208 34 H 2.662339 4.429335 5.162231 5.925151 4.150845 35 H 6.367926 4.908858 5.783358 4.904019 6.535501 36 H 6.087906 5.825573 4.378397 6.405046 6.556464 37 H 6.961933 4.716514 5.976917 5.374584 7.595533 38 H 3.730258 5.616184 5.162047 5.589934 3.216815 39 H 4.660859 7.277191 3.370272 7.453072 4.295107 40 H 4.780338 8.466745 2.160063 9.971451 6.115488 41 H 5.672127 9.423794 2.140420 9.870203 5.463468 42 H 1.079144 6.848178 4.932627 8.198903 3.154416 43 H 7.506646 1.078242 9.777856 2.946401 8.407668 44 H 3.138875 8.475101 6.051959 8.602301 1.079075 45 H 9.084127 2.751686 11.349533 2.162657 9.563306 46 H 7.333976 4.035630 8.879260 2.146570 7.045842 47 H 10.829875 5.084927 13.210870 3.409530 10.932545 48 H 9.432263 5.895828 11.179692 3.408416 8.834835 26 27 28 29 30 26 C 0.000000 27 C 2.414318 0.000000 28 C 1.386063 2.789698 0.000000 29 C 2.786854 1.387302 2.423706 0.000000 30 C 2.415446 2.417119 1.403329 1.402142 0.000000 31 C 3.722163 3.725154 2.454977 2.456469 1.429428 32 H 6.817633 6.148752 8.085417 7.528308 8.405033 33 H 5.706465 4.858639 6.795787 6.099229 6.972495 34 H 6.966673 6.380040 8.186547 7.692444 8.514860 35 H 6.229120 4.701853 7.168138 5.884073 7.028136 36 H 7.689454 6.378049 8.746515 7.614789 8.722195 37 H 6.515980 5.577413 7.611016 6.821504 7.752798 38 H 6.932109 5.220096 7.782836 6.300365 7.515297 39 H 8.845303 7.058995 9.738146 8.143671 9.433411 40 H 11.137895 10.238536 12.378625 11.573731 12.586998 41 H 11.251376 9.535618 12.195412 10.627179 11.918909 42 H 9.214235 8.501977 10.341797 9.711204 10.575504 43 H 2.936089 4.310728 4.267616 5.311769 5.302753 44 H 9.759866 8.238799 10.486532 9.083047 10.182348 45 H 1.083232 3.402140 2.130601 3.869901 3.389967 46 H 3.391806 1.082140 3.871784 2.147644 3.400711 47 H 2.147292 3.872672 1.083000 3.404254 2.155688 48 H 3.869947 2.147364 3.404377 1.083102 2.154426 31 32 33 34 35 31 C 0.000000 32 H 9.805312 0.000000 33 H 8.287290 3.331367 0.000000 34 H 9.878580 2.631959 1.775460 0.000000 35 H 8.268497 3.058856 4.238596 4.726377 0.000000 36 H 9.999522 2.500659 4.734098 4.565546 1.775003 37 H 9.059044 2.481842 4.882939 4.880216 1.773219 38 H 8.682617 4.051907 2.547875 3.478971 3.459982 39 H 10.586979 4.280799 4.531421 4.633530 3.525990 40 H 13.947135 4.506583 6.147746 4.685393 6.519350 41 H 13.071309 5.763117 6.599848 6.177988 5.578694 42 H 11.857374 4.819231 3.651301 2.566157 6.772167 43 H 6.637593 5.171126 4.580274 5.188089 5.970185 44 H 11.173434 6.963446 4.775310 5.201168 7.146732 45 H 4.583622 6.848670 5.932626 6.990960 6.688411 46 H 4.601370 5.583672 4.354961 5.879859 3.857532 47 H 2.673521 8.961970 7.694730 9.028436 8.181817 48 H 2.676021 8.055973 6.576662 8.220258 6.102831 36 37 38 39 40 36 H 0.000000 37 H 1.772602 0.000000 38 H 3.980277 4.809978 0.000000 39 H 3.106303 4.666866 2.478895 0.000000 40 H 5.053381 6.233549 6.075938 4.948274 0.000000 41 H 4.507162 6.275235 4.824659 2.498850 4.293141 42 H 6.321412 7.103401 4.545356 5.298423 4.361536 43 H 6.869188 5.694326 6.590827 8.327368 9.290324 44 H 7.246460 8.353011 3.745211 4.689450 6.927178 45 H 7.995331 6.720243 7.466173 9.345124 11.170172 46 H 5.556920 4.979214 4.298525 6.042353 9.490446 47 H 9.726994 8.516882 8.817384 10.794760 13.277925 48 H 7.861583 7.236368 6.379919 8.121766 11.920839 41 42 43 44 45 41 H 0.000000 42 H 6.100548 0.000000 43 H 10.457135 7.487550 0.000000 44 H 5.728350 4.167512 9.247574 0.000000 45 H 11.680387 9.265046 2.296678 10.237940 0.000000 46 H 8.521704 7.931184 4.776677 7.464543 4.294154 47 H 13.243871 11.167967 4.723549 11.427679 2.454517 48 H 10.579748 10.111756 6.327950 9.045659 4.952958 46 47 48 46 H 0.000000 47 H 4.954763 0.000000 48 H 2.479421 4.297706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820874 0.0622160 0.0595375 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0345653598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.9761856820 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000029 0.000183 0.000092 Rot= 1.000000 0.000030 0.000005 -0.000011 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) = -1795.86155606 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003657 -0.000000531 -0.000015709 2 9 0.000004831 0.000002658 0.000011002 3 9 0.000003942 0.000003221 -0.000001776 4 8 0.000035216 -0.000033800 0.000042499 5 7 -0.000055779 -0.000011339 -0.000028182 6 7 0.000006704 -0.000008590 -0.000038992 7 7 0.000010596 -0.000003078 0.000001739 8 7 0.000008633 0.000004777 -0.000033688 9 7 0.000001252 0.000002828 -0.000000744 10 6 0.000005631 -0.000017338 -0.000047218 11 6 -0.000001553 -0.000042434 -0.000056022 12 6 0.000008332 0.000038294 0.000043690 13 6 -0.000027522 -0.000004773 -0.000006616 14 6 0.000006137 0.000042070 0.000010224 15 6 -0.000003112 -0.000005634 0.000056585 16 6 0.000001254 0.000004354 -0.000012725 17 6 0.000010118 -0.000004800 0.000034897 18 6 -0.000001165 -0.000019135 0.000025932 19 6 -0.000004578 -0.000000987 0.000002523 20 6 0.000011789 0.000006746 -0.000013742 21 6 0.000030510 0.000004486 0.000027287 22 6 -0.000009136 0.000022353 -0.000003293 23 6 -0.000005971 -0.000002967 0.000005648 24 6 0.000010363 0.000006686 0.000005325 25 6 -0.000017384 0.000013112 0.000021322 26 6 -0.000001146 -0.000005599 -0.000006949 27 6 0.000003534 0.000010377 -0.000003476 28 6 0.000001571 0.000003489 -0.000002792 29 6 -0.000008387 -0.000001522 0.000002686 30 6 -0.000004176 -0.000002660 0.000007498 31 6 0.000005545 -0.000004390 -0.000001248 32 1 0.000004155 -0.000006257 0.000006021 33 1 0.000010658 -0.000016113 -0.000010617 34 1 -0.000010600 0.000011338 0.000007086 35 1 -0.000007317 -0.000011101 -0.000001905 36 1 0.000000140 0.000004341 0.000003267 37 1 -0.000001430 0.000002587 0.000006583 38 1 -0.000030264 0.000025835 -0.000014471 39 1 0.000006102 0.000003246 -0.000019690 40 1 -0.000000272 -0.000001442 0.000003109 41 1 -0.000002300 -0.000002342 -0.000001935 42 1 0.000000340 0.000000734 0.000000739 43 1 0.000007133 0.000001899 -0.000005695 44 1 -0.000003097 -0.000000096 -0.000000929 45 1 -0.000003562 -0.000004268 0.000001978 46 1 -0.000000150 -0.000003394 0.000000773 47 1 -0.000000113 -0.000000317 -0.000000108 48 1 0.000000870 -0.000000524 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056585 RMS 0.000016461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049161 RMS 0.000008949 Search for a local minimum. Step number 13 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -4.00D-07 DEPred=-3.47D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 8.18D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00154 0.00250 0.00286 0.00378 0.00664 Eigenvalues --- 0.00716 0.00927 0.01226 0.01301 0.01491 Eigenvalues --- 0.01626 0.01711 0.01756 0.01853 0.02019 Eigenvalues --- 0.02053 0.02112 0.02118 0.02138 0.02148 Eigenvalues --- 0.02153 0.02156 0.02166 0.02185 0.02193 Eigenvalues --- 0.02227 0.02239 0.02279 0.02284 0.02290 Eigenvalues --- 0.02372 0.02454 0.02474 0.02530 0.02996 Eigenvalues --- 0.03496 0.04059 0.04469 0.04801 0.04930 Eigenvalues --- 0.05392 0.05588 0.05647 0.05716 0.05928 Eigenvalues --- 0.06646 0.06709 0.08193 0.09471 0.13737 Eigenvalues --- 0.15538 0.15911 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16019 0.16085 0.16161 0.16511 0.16759 Eigenvalues --- 0.18211 0.19134 0.21151 0.22034 0.22413 Eigenvalues --- 0.22958 0.22990 0.23292 0.23517 0.23940 Eigenvalues --- 0.23972 0.24561 0.24674 0.24752 0.24950 Eigenvalues --- 0.24999 0.25018 0.25089 0.25407 0.25589 Eigenvalues --- 0.26568 0.27084 0.28173 0.28453 0.28745 Eigenvalues --- 0.31179 0.32124 0.32894 0.34150 0.34587 Eigenvalues --- 0.34642 0.34805 0.35025 0.35199 0.35305 Eigenvalues --- 0.35602 0.35624 0.35638 0.35722 0.35760 Eigenvalues --- 0.35794 0.35952 0.36103 0.36134 0.36235 Eigenvalues --- 0.36651 0.40035 0.41045 0.41405 0.42122 Eigenvalues --- 0.42997 0.44197 0.45060 0.45104 0.45146 Eigenvalues --- 0.46395 0.46910 0.47113 0.47356 0.47562 Eigenvalues --- 0.47951 0.48210 0.48483 0.49288 0.50738 Eigenvalues --- 0.51583 0.53817 0.54392 0.54948 0.57640 Eigenvalues --- 0.60962 0.65981 1.30423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.02802174D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91589 -0.87545 0.11866 -0.17764 -0.12178 RFO-DIIS coefs: 0.12488 0.06015 -0.03695 -0.00778 0.00000 Iteration 1 RMS(Cart)= 0.00195426 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33722 -0.00001 -0.00004 -0.00001 -0.00005 3.33717 R2 3.26248 -0.00000 0.00014 -0.00008 0.00006 3.26254 R3 2.58367 0.00001 0.00006 -0.00002 0.00004 2.58371 R4 2.55212 -0.00000 0.00001 -0.00001 -0.00000 2.55212 R5 2.67284 -0.00002 -0.00000 -0.00004 -0.00004 2.67280 R6 1.83934 0.00003 -0.00004 0.00005 0.00002 1.83936 R7 2.57012 0.00000 -0.00012 0.00007 -0.00005 2.57007 R8 2.74796 0.00002 -0.00006 0.00005 -0.00001 2.74795 R9 2.54840 -0.00001 -0.00010 0.00005 -0.00005 2.54835 R10 2.44457 0.00002 0.00000 0.00003 0.00003 2.44460 R11 2.61103 0.00001 0.00004 -0.00000 0.00003 2.61107 R12 2.50428 0.00001 0.00006 -0.00001 0.00004 2.50432 R13 2.49913 0.00001 0.00009 -0.00004 0.00005 2.49918 R14 2.56565 -0.00002 0.00002 -0.00005 -0.00003 2.56562 R15 2.18439 0.00000 -0.00000 0.00000 -0.00000 2.18439 R16 2.96285 0.00002 0.00011 -0.00002 0.00009 2.96294 R17 2.93450 0.00005 0.00032 -0.00009 0.00024 2.93474 R18 2.90823 0.00000 0.00033 -0.00017 0.00016 2.90839 R19 2.90383 -0.00004 -0.00008 -0.00002 -0.00010 2.90372 R20 2.84821 0.00002 -0.00008 0.00009 0.00001 2.84822 R21 2.06423 0.00000 -0.00003 0.00003 0.00000 2.06423 R22 2.05985 0.00001 -0.00006 0.00005 -0.00001 2.05985 R23 2.05474 0.00001 -0.00001 0.00001 0.00001 2.05475 R24 2.63357 -0.00001 -0.00001 -0.00001 -0.00002 2.63355 R25 2.64132 -0.00002 -0.00001 -0.00002 -0.00003 2.64129 R26 2.05746 -0.00001 0.00003 -0.00004 -0.00001 2.05746 R27 2.06302 -0.00000 -0.00001 -0.00000 -0.00001 2.06302 R28 2.06338 -0.00000 -0.00007 0.00004 -0.00002 2.06336 R29 2.61570 0.00000 0.00001 0.00000 0.00001 2.61571 R30 2.63108 -0.00000 -0.00001 0.00000 -0.00001 2.63108 R31 2.04351 0.00002 -0.00000 0.00003 0.00003 2.04354 R32 2.59410 -0.00002 -0.00001 -0.00003 -0.00004 2.59406 R33 2.78281 0.00001 -0.00004 0.00002 -0.00002 2.78280 R34 2.61896 0.00001 0.00000 0.00000 0.00001 2.61897 R35 2.04337 0.00000 0.00000 0.00000 0.00000 2.04337 R36 2.61713 0.00001 -0.00001 0.00002 0.00001 2.61714 R37 2.04482 0.00000 0.00001 -0.00000 0.00001 2.04483 R38 2.03929 0.00000 0.00000 -0.00000 -0.00000 2.03929 R39 2.03758 -0.00000 0.00000 0.00000 0.00000 2.03759 R40 2.65293 -0.00001 -0.00003 -0.00000 -0.00003 2.65290 R41 2.65279 0.00000 0.00002 -0.00002 0.00000 2.65279 R42 2.03916 0.00000 -0.00001 0.00001 -0.00001 2.03915 R43 2.61928 0.00000 0.00003 -0.00001 0.00002 2.61930 R44 2.04701 0.00000 0.00001 0.00000 0.00001 2.04702 R45 2.62162 -0.00001 0.00001 -0.00002 -0.00001 2.62161 R46 2.04495 -0.00000 0.00000 0.00001 0.00001 2.04496 R47 2.65191 -0.00000 -0.00002 0.00000 -0.00002 2.65189 R48 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R49 2.64966 0.00000 0.00001 0.00001 0.00002 2.64968 R50 2.04677 0.00000 -0.00001 0.00000 -0.00000 2.04677 R51 2.70123 0.00001 0.00002 0.00000 0.00002 2.70125 A1 1.55335 0.00000 -0.00003 0.00004 0.00001 1.55335 A2 1.88816 -0.00001 -0.00009 0.00003 -0.00006 1.88810 A3 2.09803 0.00001 -0.00028 0.00018 -0.00010 2.09793 A4 1.90621 -0.00000 0.00007 -0.00003 0.00004 1.90626 A5 2.27385 -0.00001 0.00030 -0.00016 0.00015 2.27400 A6 1.96688 -0.00001 -0.00006 -0.00001 -0.00007 1.96681 A7 1.79355 -0.00000 0.00001 -0.00002 -0.00001 1.79353 A8 1.79673 0.00001 -0.00003 0.00002 -0.00001 1.79672 A9 1.87174 -0.00001 -0.00002 -0.00002 -0.00003 1.87171 A10 1.89932 -0.00001 -0.00009 -0.00005 -0.00015 1.89918 A11 1.93161 0.00001 0.00007 -0.00004 0.00003 1.93164 A12 1.92611 0.00002 0.00044 -0.00018 0.00026 1.92637 A13 1.90678 -0.00001 -0.00002 0.00003 0.00001 1.90679 A14 1.92756 -0.00000 -0.00036 0.00025 -0.00011 1.92745 A15 1.94286 -0.00002 -0.00006 0.00003 -0.00003 1.94283 A16 1.95409 0.00001 -0.00032 0.00020 -0.00012 1.95397 A17 1.85672 0.00000 -0.00020 0.00011 -0.00009 1.85663 A18 1.92877 0.00000 0.00044 -0.00024 0.00020 1.92897 A19 1.90249 0.00000 0.00006 -0.00004 0.00002 1.90251 A20 1.87560 -0.00001 0.00007 -0.00006 0.00001 1.87561 A21 1.94081 0.00002 -0.00008 0.00006 -0.00002 1.94080 A22 1.89607 0.00001 -0.00012 0.00012 -0.00000 1.89607 A23 1.88035 -0.00002 0.00026 -0.00019 0.00006 1.88041 A24 1.89217 -0.00003 0.00004 -0.00019 -0.00015 1.89202 A25 1.94679 0.00002 -0.00002 0.00012 0.00010 1.94689 A26 1.90692 0.00001 -0.00009 0.00008 -0.00000 1.90691 A27 2.14639 0.00001 -0.00007 0.00007 0.00000 2.14640 A28 2.11029 -0.00002 0.00010 -0.00011 -0.00001 2.11028 A29 2.02649 0.00001 -0.00003 0.00004 0.00001 2.02650 A30 1.92024 0.00002 -0.00001 0.00008 0.00007 1.92032 A31 1.92924 -0.00001 -0.00021 0.00011 -0.00010 1.92913 A32 1.91818 -0.00001 -0.00006 0.00000 -0.00006 1.91812 A33 1.90217 -0.00000 -0.00005 0.00002 -0.00003 1.90214 A34 1.89911 -0.00000 0.00018 -0.00011 0.00007 1.89918 A35 1.89439 0.00001 0.00016 -0.00011 0.00005 1.89444 A36 1.98054 0.00000 0.00008 -0.00004 0.00004 1.98057 A37 2.11004 0.00002 0.00011 -0.00002 0.00009 2.11012 A38 2.19255 -0.00002 -0.00019 0.00007 -0.00012 2.19243 A39 2.08248 -0.00000 0.00002 -0.00002 0.00000 2.08248 A40 2.03575 0.00000 -0.00005 0.00004 -0.00001 2.03574 A41 2.16495 -0.00000 0.00003 -0.00002 0.00001 2.16496 A42 2.13215 -0.00000 0.00001 -0.00001 0.00000 2.13215 A43 2.05887 0.00001 0.00003 0.00002 0.00005 2.05892 A44 2.09213 -0.00001 -0.00004 -0.00001 -0.00005 2.09208 A45 1.99626 0.00001 0.00004 0.00003 0.00006 1.99632 A46 2.07678 0.00000 0.00003 0.00000 0.00003 2.07682 A47 2.21007 -0.00001 -0.00008 -0.00003 -0.00010 2.20996 A48 2.04390 -0.00001 -0.00002 -0.00001 -0.00002 2.04388 A49 2.11481 0.00000 0.00000 -0.00000 0.00000 2.11481 A50 2.12447 0.00001 0.00001 0.00001 0.00002 2.12449 A51 2.06782 -0.00000 0.00001 -0.00001 -0.00000 2.06782 A52 2.12331 0.00000 0.00010 -0.00004 0.00006 2.12337 A53 2.09205 -0.00000 -0.00011 0.00005 -0.00005 2.09200 A54 1.92728 -0.00000 -0.00001 -0.00000 -0.00001 1.92726 A55 2.14331 0.00000 -0.00016 0.00010 -0.00006 2.14325 A56 2.21259 0.00000 0.00017 -0.00010 0.00007 2.21266 A57 1.92771 0.00000 -0.00003 -0.00001 -0.00004 1.92767 A58 2.10789 0.00001 0.00029 -0.00006 0.00022 2.10811 A59 2.24755 -0.00001 -0.00026 0.00008 -0.00018 2.24737 A60 2.06752 0.00000 0.00002 -0.00001 0.00001 2.06753 A61 2.08462 -0.00000 -0.00002 -0.00000 -0.00002 2.08460 A62 2.13105 0.00000 -0.00001 0.00001 0.00001 2.13105 A63 2.12546 -0.00000 -0.00004 -0.00000 -0.00004 2.12542 A64 2.08756 0.00000 -0.00001 0.00000 -0.00001 2.08755 A65 2.07016 0.00000 0.00005 0.00000 0.00006 2.07021 A66 2.00089 -0.00000 -0.00003 0.00003 -0.00000 2.00089 A67 2.12554 0.00000 0.00007 -0.00003 0.00004 2.12558 A68 2.15674 -0.00000 -0.00004 0.00001 -0.00004 2.15671 A69 2.11131 0.00000 -0.00002 -0.00000 -0.00002 2.11129 A70 2.09900 -0.00000 -0.00010 0.00001 -0.00009 2.09891 A71 2.07279 0.00000 0.00012 -0.00001 0.00011 2.07290 A72 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0.00025 -3.12956 D24 -0.00251 0.00000 0.00028 -0.00035 -0.00007 -0.00258 D25 3.13344 0.00000 0.00014 -0.00006 0.00008 3.13352 D26 0.01330 -0.00001 -0.00036 0.00021 -0.00015 0.01315 D27 -3.13213 -0.00000 0.00071 -0.00056 0.00015 -3.13198 D28 -0.00664 0.00000 0.00004 0.00010 0.00014 -0.00650 D29 3.14071 0.00000 0.00018 -0.00020 -0.00002 3.14070 D30 -0.88370 -0.00000 -0.00024 -0.00031 -0.00055 -0.88425 D31 1.28498 -0.00000 0.00006 -0.00045 -0.00039 1.28459 D32 -2.95411 -0.00000 -0.00016 -0.00035 -0.00050 -2.95461 D33 -2.95004 0.00000 -0.00036 -0.00014 -0.00050 -2.95054 D34 -0.78135 0.00000 -0.00006 -0.00028 -0.00034 -0.78169 D35 1.26274 0.00000 -0.00028 -0.00018 -0.00045 1.26229 D36 1.21062 -0.00001 -0.00018 -0.00035 -0.00053 1.21009 D37 -2.90388 -0.00001 0.00012 -0.00049 -0.00037 -2.90426 D38 -0.85979 -0.00000 -0.00010 -0.00039 -0.00048 -0.86027 D39 1.22053 0.00001 -0.00006 0.00026 0.00020 1.22074 D40 -0.86281 -0.00000 0.00011 0.00020 0.00031 -0.86250 D41 -2.96316 0.00000 0.00020 0.00014 0.00034 -2.96282 D42 -3.01327 0.00000 0.00012 0.00011 0.00023 -3.01305 D43 1.18657 -0.00001 0.00029 0.00004 0.00033 1.18690 D44 -0.91378 -0.00000 0.00038 -0.00001 0.00037 -0.91342 D45 -0.90310 0.00001 0.00015 0.00019 0.00034 -0.90276 D46 -2.98644 0.00000 0.00032 0.00012 0.00044 -2.98600 D47 1.19639 0.00000 0.00041 0.00007 0.00048 1.19687 D48 -3.06201 0.00000 0.00047 0.00005 0.00052 -3.06149 D49 0.08490 0.00000 0.00031 0.00016 0.00046 0.08537 D50 1.16408 0.00002 0.00046 0.00008 0.00054 1.16461 D51 -1.97220 0.00002 0.00030 0.00018 0.00048 -1.97172 D52 -0.95757 -0.00001 0.00015 0.00013 0.00028 -0.95729 D53 2.18934 -0.00001 -0.00001 0.00023 0.00022 2.18956 D54 1.11710 0.00000 0.00037 -0.00020 0.00017 1.11727 D55 -0.98457 0.00000 0.00058 -0.00035 0.00023 -0.98434 D56 -3.07523 0.00001 0.00055 -0.00029 0.00026 -3.07497 D57 -1.06582 -0.00000 0.00050 -0.00031 0.00019 -1.06563 D58 3.11570 -0.00000 0.00071 -0.00046 0.00025 3.11595 D59 1.02504 0.00000 0.00068 -0.00040 0.00029 1.02532 D60 -3.12334 -0.00000 0.00013 -0.00008 0.00005 -3.12329 D61 1.05817 -0.00000 0.00034 -0.00022 0.00011 1.05829 D62 -1.03249 0.00000 0.00031 -0.00016 0.00015 -1.03234 D63 1.85208 0.00000 -0.00004 -0.00060 -0.00064 1.85145 D64 -1.27698 0.00000 0.00007 -0.00076 -0.00069 -1.27767 D65 -2.25457 -0.00001 -0.00002 -0.00059 -0.00061 -2.25519 D66 0.89955 -0.00001 0.00009 -0.00076 -0.00067 0.89888 D67 -0.18063 -0.00001 0.00034 -0.00081 -0.00047 -0.18110 D68 2.97349 -0.00001 0.00044 -0.00097 -0.00053 2.97296 D69 0.00467 0.00000 -0.00024 0.00012 -0.00013 0.00454 D70 3.14149 -0.00000 -0.00038 0.00022 -0.00016 3.14134 D71 3.14118 0.00000 -0.00009 0.00002 -0.00007 3.14111 D72 -0.00518 0.00000 -0.00022 0.00012 -0.00011 -0.00529 D73 3.14062 0.00000 0.00031 -0.00016 0.00015 3.14076 D74 0.00691 0.00000 0.00037 -0.00019 0.00018 0.00709 D75 0.00399 -0.00000 0.00016 -0.00006 0.00009 0.00409 D76 -3.12971 0.00000 0.00023 -0.00010 0.00013 -3.12958 D77 3.13956 -0.00000 -0.00001 0.00001 -0.00000 3.13956 D78 0.00036 -0.00000 -0.00002 0.00001 -0.00001 0.00035 D79 0.00262 -0.00000 0.00012 -0.00009 0.00003 0.00265 D80 -3.13658 0.00000 0.00011 -0.00008 0.00003 -3.13655 D81 -0.00043 0.00000 0.00000 -0.00001 -0.00001 -0.00045 D82 3.14102 0.00000 -0.00001 0.00003 0.00001 3.14103 D83 3.13312 -0.00000 -0.00007 0.00002 -0.00005 3.13308 D84 -0.00861 0.00000 -0.00008 0.00006 -0.00002 -0.00863 D85 0.00670 0.00001 0.00027 0.00002 0.00029 0.00699 D86 -3.12670 0.00000 0.00022 0.00010 0.00032 -3.12638 D87 3.13442 0.00000 -0.00024 0.00009 -0.00015 3.13428 D88 0.00102 -0.00000 -0.00029 0.00017 -0.00012 0.00091 D89 -2.95690 0.00001 0.00329 0.00035 0.00364 -2.95325 D90 0.18817 0.00001 0.00335 0.00032 0.00367 0.19185 D91 0.19914 0.00001 0.00382 0.00028 0.00410 0.20324 D92 -2.93898 0.00001 0.00388 0.00024 0.00413 -2.93485 D93 -3.14106 0.00000 0.00008 -0.00004 0.00004 -3.14102 D94 0.00135 0.00000 0.00006 0.00000 0.00006 0.00141 D95 -0.00187 0.00000 0.00009 -0.00004 0.00005 -0.00183 D96 3.14053 -0.00000 0.00007 -0.00000 0.00006 3.14060 D97 3.14003 -0.00000 -0.00014 0.00009 -0.00005 3.13998 D98 -0.00238 -0.00000 -0.00011 0.00005 -0.00007 -0.00245 D99 -0.00143 -0.00000 -0.00012 0.00005 -0.00007 -0.00150 D100 3.13934 -0.00000 -0.00010 0.00001 -0.00009 3.13925 D101 -3.12919 0.00000 0.00032 -0.00004 0.00029 -3.12890 D102 0.02639 0.00000 0.00055 -0.00002 0.00053 0.02692 D103 0.00896 0.00000 0.00026 -0.00000 0.00026 0.00922 D104 -3.11865 0.00000 0.00048 0.00002 0.00050 -3.11815 D105 3.13031 -0.00000 -0.00031 0.00004 -0.00027 3.13004 D106 -0.01000 -0.00000 -0.00036 0.00002 -0.00033 -0.01033 D107 -0.00792 -0.00000 -0.00024 0.00000 -0.00024 -0.00816 D108 3.13496 -0.00000 -0.00029 -0.00001 -0.00030 3.13465 D109 -0.00405 -0.00000 -0.00009 -0.00001 -0.00010 -0.00415 D110 -3.13868 0.00000 0.00002 0.00002 0.00004 -3.13864 D111 3.12377 -0.00000 -0.00031 -0.00003 -0.00034 3.12343 D112 -0.01086 -0.00000 -0.00020 -0.00000 -0.00020 -0.01107 D113 0.00198 0.00000 0.00006 0.00001 0.00007 0.00205 D114 -3.13865 0.00000 0.00006 -0.00001 0.00005 -3.13859 D115 -3.14091 0.00000 0.00011 0.00002 0.00013 -3.14078 D116 0.00165 0.00000 0.00011 0.00001 0.00012 0.00176 D117 -0.00206 -0.00000 -0.00010 0.00003 -0.00007 -0.00213 D118 -3.14095 0.00000 -0.00002 0.00003 0.00001 -3.14094 D119 3.13263 -0.00000 -0.00021 -0.00000 -0.00021 3.13241 D120 -0.00626 -0.00000 -0.00013 0.00000 -0.00013 -0.00640 D121 0.00308 0.00000 0.00012 -0.00003 0.00009 0.00317 D122 -3.14122 -0.00000 0.00004 -0.00003 0.00001 -3.14122 D123 -3.13947 0.00000 0.00011 -0.00001 0.00010 -3.13937 D124 -0.00059 0.00000 0.00004 -0.00001 0.00002 -0.00056 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012576 0.001800 NO RMS Displacement 0.001954 0.001200 NO Predicted change in Energy=-2.000559D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712306 -1.640596 2.589610 2 9 0 -3.537986 -1.005594 1.781634 3 9 0 -7.036808 -1.019966 -1.345307 4 8 0 -0.848807 0.258061 -1.305928 5 7 0 -2.107384 2.024698 0.720564 6 7 0 1.559454 -1.076050 0.228255 7 7 0 -1.835152 2.762468 -0.389049 8 7 0 -3.613022 3.620052 0.708037 9 7 0 8.670042 0.933337 -1.634863 10 6 0 -1.531982 -0.221599 -0.164139 11 6 0 -0.879579 -1.592994 0.225763 12 6 0 -1.362618 0.804900 0.988861 13 6 0 -3.023515 -0.439357 -0.474945 14 6 0 -0.791863 -2.534281 -0.985590 15 6 0 0.478469 -1.412545 0.854125 16 6 0 -3.952401 -0.818888 0.492161 17 6 0 -3.519487 -0.267804 -1.770389 18 6 0 2.650138 -0.966315 1.069392 19 6 0 -5.297912 -1.020395 0.237356 20 6 0 -4.863226 -0.458757 -2.080898 21 6 0 -3.178066 2.549167 1.350721 22 6 0 2.377368 -1.230984 2.388446 23 6 0 -5.728979 -0.831343 -1.066162 24 6 0 3.951709 -0.574312 0.503019 25 6 0 -2.764694 3.706147 -0.348463 26 6 0 5.138137 -0.659003 1.248693 27 6 0 4.019049 -0.097806 -0.815713 28 6 0 6.352221 -0.271383 0.703756 29 6 0 5.230046 0.291180 -1.369580 30 6 0 6.407996 0.209534 -0.613405 31 6 0 7.658350 0.609457 -1.179067 32 1 0 -1.532016 -2.041548 0.978322 33 1 0 -0.305015 1.054317 1.074999 34 1 0 -1.714675 0.403323 1.935999 35 1 0 -0.129825 -2.111226 -1.739332 36 1 0 -1.779626 -2.685672 -1.425154 37 1 0 -0.397682 -3.503994 -0.674973 38 1 0 -1.001557 1.217168 -1.370598 39 1 0 -2.822323 0.015602 -2.546953 40 1 0 -5.979402 -1.310465 1.025171 41 1 0 -5.238562 -0.323181 -3.086697 42 1 0 -3.590177 2.125873 2.253792 43 1 0 3.044740 -1.202048 3.234844 44 1 0 -2.824895 4.477432 -1.100721 45 1 0 5.120154 -1.043308 2.261309 46 1 0 3.107784 -0.037067 -1.396181 47 1 0 7.261804 -0.343523 1.287142 48 1 0 5.271071 0.660106 -2.387086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.372761 0.000000 3 F 8.713066 4.692517 0.000000 4 O 4.606213 4.285038 6.318723 0.000000 5 N 4.987822 3.514991 6.151180 2.968449 0.000000 6 N 2.571453 5.329339 8.739277 3.151713 4.827288 7 N 5.894822 4.670096 6.502188 2.843519 1.360020 8 N 7.065636 4.749194 6.121135 4.795824 2.193686 9 N 9.369997 12.824502 15.830488 9.548438 11.085666 10 C 3.825378 2.902539 5.686445 1.414385 2.481862 11 C 2.850287 3.135746 6.380289 2.402797 3.852275 12 C 3.584433 2.939150 6.401164 2.414352 1.454154 13 C 4.979040 2.382741 4.147427 2.430285 2.887924 14 C 3.980359 4.187554 6.435983 2.811234 5.042405 15 C 1.765955 4.142197 7.840345 3.036184 4.303383 16 C 5.180153 1.367238 3.595871 3.745029 3.397387 17 C 6.229144 3.627884 3.621876 2.761303 3.668030 18 C 2.553607 6.229102 9.983514 4.402710 5.630439 19 C 6.483863 2.341443 2.351293 4.879622 4.436840 20 C 7.368647 4.120006 2.362309 4.150900 4.648699 21 C 5.850125 3.598827 5.907382 4.210986 1.348528 22 C 1.726464 5.950667 10.129765 5.125803 5.787425 23 C 7.450485 3.597327 1.350524 5.006033 4.946242 24 C 3.998069 7.610282 11.151790 5.197123 6.596573 25 C 7.022071 5.228365 6.448317 4.059146 2.098130 26 C 4.727532 8.699383 12.453449 6.573476 7.744594 27 C 4.991089 8.042330 11.106882 4.905402 6.663208 28 C 6.102444 9.975825 13.565586 7.494927 8.765681 29 C 6.310065 9.406921 12.336750 6.079276 7.823788 30 C 6.791404 10.302200 13.520729 7.289933 8.808291 31 C 8.216641 11.693250 14.786153 8.515356 10.048933 32 H 2.791773 2.396336 6.061816 3.312518 4.114832 33 H 3.254466 3.898034 7.448326 2.568764 2.077449 34 H 3.239607 2.309403 6.412318 3.358708 2.064063 35 H 4.435135 5.023464 7.003750 2.513622 5.202662 36 H 4.839446 4.024672 5.515334 3.089693 5.186435 37 H 3.919417 4.705149 7.120234 3.841181 5.952901 38 H 5.175654 4.616353 6.436587 0.973345 2.499583 39 H 6.451425 4.504630 4.503136 2.343864 3.901829 40 H 6.880074 2.574042 2.611831 5.849556 5.119435 41 H 8.328798 5.201759 2.598392 4.772727 5.460040 42 H 5.728039 3.167292 5.893137 4.865741 2.135345 43 H 2.459451 6.744086 11.074680 6.157129 6.578592 44 H 7.972491 6.235387 6.929749 4.663704 3.138122 45 H 4.460231 8.671499 12.680692 7.074407 8.001491 46 H 4.918959 7.429860 10.192224 3.968609 5.994119 47 H 6.802554 10.831359 14.554644 8.536271 9.680453 48 H 7.130433 9.886975 12.465625 6.227635 8.121649 6 7 8 9 10 6 N 0.000000 7 N 5.161263 0.000000 8 N 7.002720 2.258289 0.000000 9 N 7.620321 10.735775 12.789889 0.000000 10 C 3.231260 3.007849 4.455301 10.371991 0.000000 11 C 2.493215 4.501240 5.905942 10.051842 1.567921 12 C 3.557387 2.440081 3.615005 10.370857 1.552995 13 C 4.680115 3.416324 4.269165 11.830848 1.539055 14 C 3.021349 5.431378 6.978763 10.098197 2.563407 15 C 1.293627 4.932449 6.487579 8.876941 2.548946 16 C 5.524158 4.252691 4.457126 12.919774 2.577966 17 C 5.517562 3.731974 4.611590 12.249315 2.555846 18 C 1.381718 6.012379 7.771262 6.867380 4.423384 19 C 6.857598 5.166540 4.959248 14.227649 3.870594 20 C 6.853033 4.733696 5.096847 13.611988 3.850636 21 C 6.070110 2.208102 1.322507 12.324864 3.561115 22 C 2.315041 6.434863 7.889303 7.776184 4.776774 23 C 7.406528 5.341896 5.238318 14.517896 4.335922 24 C 2.459699 6.739261 8.652160 5.395017 5.535375 25 C 6.473042 1.325227 1.357669 11.836236 4.120770 26 C 3.744621 7.938225 9.756301 4.829575 6.832122 27 C 2.845424 6.529539 8.625126 4.833839 5.590511 28 C 4.883052 8.799519 10.698100 3.506106 7.931984 29 C 4.230324 7.548890 9.674593 3.509460 6.887747 30 C 5.086205 8.632340 10.667645 2.585366 7.964356 31 C 6.482131 9.766584 11.818150 1.155927 9.283477 32 H 3.324452 5.004015 6.037993 10.943521 2.148821 33 H 2.954943 2.720760 4.202448 9.376014 2.160757 34 H 3.978047 3.314502 3.931788 10.994285 2.198746 35 H 2.792249 5.337069 7.139316 9.312246 2.831602 36 H 4.058830 5.546064 6.904636 11.060595 2.779054 37 H 3.246708 6.435574 7.937453 10.140755 3.510228 38 H 3.791301 2.011535 4.112703 9.679371 1.951140 39 H 5.300326 3.629921 4.920592 11.564973 2.720119 40 H 7.584483 5.980268 5.478168 15.057112 4.730711 41 H 7.600575 5.327450 5.708894 14.040509 4.721271 42 H 6.393263 3.235733 2.149989 12.917304 3.948820 43 H 3.355820 7.256951 8.600187 7.740667 5.784527 44 H 7.199296 2.104085 2.151244 12.040743 4.962833 45 H 4.100361 8.359701 10.021375 5.629296 7.128037 46 H 2.472975 5.769257 7.935458 5.651315 4.804104 47 H 5.845908 9.757633 11.589096 3.485917 8.913572 48 H 4.861105 7.675316 9.862463 3.491919 7.211132 11 12 13 14 15 11 C 0.000000 12 C 2.562331 0.000000 13 C 2.533443 2.539583 0.000000 14 C 1.536585 3.921014 3.103182 0.000000 15 C 1.507214 2.885276 3.870067 2.501317 0.000000 16 C 3.180006 3.096833 1.393616 3.887842 4.485092 17 C 3.565090 3.662818 1.397710 3.632184 4.917536 18 C 3.682844 4.387015 5.903643 4.304514 2.227466 19 C 4.455297 4.402613 2.453132 4.908352 5.822436 20 C 4.740952 4.824366 2.442130 4.699308 6.169099 21 C 4.868888 2.543474 3.505456 6.082250 5.414058 22 C 3.926315 4.482316 6.164026 4.809026 2.448045 23 C 5.076008 5.095637 2.796913 5.223179 6.523627 24 C 4.945294 5.511836 7.044741 5.344054 3.590168 25 C 5.653698 3.488766 4.155502 6.575785 6.177810 26 C 6.175081 6.668608 8.344563 6.608599 4.736667 27 C 5.226549 5.747496 7.059072 5.395382 4.129480 28 C 7.367093 7.794768 9.451030 7.681962 5.985467 29 C 6.589594 7.020639 8.333987 6.662888 5.515889 30 C 7.553944 7.956391 9.454821 7.713950 6.320133 31 C 8.928638 9.279869 10.756303 9.018128 7.731304 32 H 1.092346 2.851504 2.627465 2.155820 2.110242 33 H 2.838940 1.090024 3.467511 4.166663 2.597699 34 H 2.758183 1.087326 2.869813 4.244618 3.045933 35 H 2.166171 4.179308 3.573131 1.088760 2.753942 36 H 2.174754 4.264441 2.737899 1.091701 3.451805 37 H 2.166903 4.718688 4.040669 1.091881 2.734948 38 H 3.234233 2.422267 2.763075 3.776980 3.749035 39 H 3.748306 3.905856 2.130888 3.614212 4.949966 40 H 5.169823 5.078462 3.427308 5.696617 6.460942 41 H 5.620102 5.736347 3.426540 5.392286 7.028601 42 H 5.028937 2.882193 3.787811 6.327810 5.570758 43 H 4.960614 5.338267 7.153178 5.857169 3.506833 44 H 6.511059 4.471253 4.960430 7.301411 7.030325 45 H 6.359434 6.860126 8.612270 6.907771 4.864334 46 H 4.577192 5.136325 6.213159 4.648862 3.724126 47 H 8.304808 8.705660 10.435609 8.650220 6.880694 48 H 7.052229 7.444717 8.582847 6.994818 6.145760 16 17 18 19 20 16 C 0.000000 17 C 2.368595 0.000000 18 C 6.629362 6.827631 0.000000 19 C 1.384172 2.785718 7.991665 0.000000 20 C 2.753167 1.392305 8.162878 2.424601 0.000000 21 C 3.560972 4.218201 6.812174 4.298267 4.864503 22 C 6.620550 7.279871 1.372719 7.973798 8.543862 23 C 2.363209 2.386496 8.648029 1.385900 1.384932 24 C 7.907900 7.815440 1.472594 9.264181 9.186570 25 C 4.753235 4.287642 7.291270 5.394495 4.975098 26 C 9.123364 9.177273 2.513310 10.491164 10.542937 27 C 8.110148 7.600647 2.486332 9.421565 8.979187 28 C 10.321325 10.177034 3.784447 11.683498 11.557493 29 C 9.434811 8.776528 3.766405 10.730348 10.146060 30 C 10.469850 10.006068 4.282047 11.801051 11.385983 31 C 11.817051 11.227791 5.711464 13.134969 12.599375 32 H 2.754906 3.827743 4.319124 3.971619 4.791765 33 H 4.141499 4.491889 3.579932 5.471297 5.746857 34 H 2.930168 4.176729 4.656018 4.213306 5.176101 35 H 4.611050 3.858625 4.114358 5.639711 5.025178 36 H 3.447017 2.998732 5.366726 4.232662 3.859759 37 H 4.605216 4.628016 4.332647 5.568919 5.584906 38 H 4.040158 2.950415 4.904694 5.104005 4.269161 39 H 3.348084 1.081392 6.632491 3.867067 2.146511 40 H 2.152785 3.866973 8.636512 1.081306 3.408654 41 H 3.835122 2.165860 8.939702 3.396904 1.082076 42 H 3.450531 4.682810 7.064415 4.108694 5.204853 43 H 7.525231 8.307482 2.213699 8.866667 9.557485 44 H 5.644427 4.842332 8.019960 6.175141 5.429688 45 H 9.246161 9.565532 2.743643 10.612870 10.902493 46 H 7.350054 6.641837 2.674321 8.619229 8.011471 47 H 11.252394 11.206716 4.658622 12.621675 12.584647 48 H 9.774964 8.860883 4.632686 11.018855 10.200470 21 22 23 24 25 21 C 0.000000 22 C 6.799210 0.000000 23 C 4.876098 8.820821 0.000000 24 C 7.829968 2.542558 9.810408 0.000000 25 C 2.096832 7.635885 5.467257 8.009833 0.000000 26 C 8.914145 3.041060 11.112266 1.403856 9.168434 27 C 7.968586 3.774366 9.778796 1.403797 7.791506 28 C 9.959941 4.422496 12.222992 2.427863 10.002302 29 C 9.121124 4.957572 11.020542 2.426901 8.753317 30 C 10.061027 5.228018 12.189938 2.809656 9.820119 31 C 11.295584 6.633487 13.465112 4.239093 10.905010 32 H 4.891097 4.234236 4.822759 5.696485 6.026264 33 H 3.250388 3.760708 6.128594 4.593397 3.886962 34 H 2.662463 4.429501 5.162559 5.925969 4.150898 35 H 6.368632 4.909114 5.782887 4.903995 6.535969 36 H 6.088075 5.825827 4.377762 6.404990 6.556293 37 H 6.962380 4.717204 5.976522 5.374747 7.595755 38 H 3.730549 5.616137 5.161162 5.590589 3.216898 39 H 4.662335 7.276602 3.370268 7.452372 4.296138 40 H 4.780191 8.467611 2.160080 9.972037 6.114541 41 H 5.673333 9.423571 2.140397 9.869661 5.463829 42 H 1.079143 6.848227 4.933730 8.199771 3.154429 43 H 7.506321 1.078245 9.778253 2.946101 8.407140 44 H 3.138870 8.474895 6.051281 8.603166 1.079072 45 H 9.088207 2.752138 11.349920 2.162592 9.567605 46 H 7.331166 4.035139 8.878523 2.146579 7.042398 47 H 10.833401 5.085094 13.211225 3.409523 10.936439 48 H 9.430146 5.895375 11.179014 3.408403 8.832206 26 27 28 29 30 26 C 0.000000 27 C 2.414346 0.000000 28 C 1.386076 2.789732 0.000000 29 C 2.786870 1.387297 2.423731 0.000000 30 C 2.415432 2.417117 1.403319 1.402153 0.000000 31 C 3.722161 3.725152 2.454969 2.456472 1.429439 32 H 6.817292 6.149067 8.085176 7.528596 8.405044 33 H 5.709075 4.857953 6.798095 6.098791 6.973442 34 H 6.968640 6.379548 8.188312 7.692111 8.515562 35 H 6.228055 4.703200 7.167330 5.885277 7.028282 36 H 7.688451 6.379114 8.745741 7.615789 8.722288 37 H 6.514580 5.579376 7.609984 6.823280 7.753151 38 H 6.933725 5.219535 7.784393 6.300027 7.515993 39 H 8.844826 7.057934 9.737645 8.142653 9.432657 40 H 11.138852 10.238575 12.379496 11.573756 12.587413 41 H 11.250966 9.534753 12.194935 10.626273 11.918191 42 H 9.216790 8.500996 10.344115 9.710369 10.576230 43 H 2.936325 4.309946 4.267549 5.310933 5.302177 44 H 9.762817 8.237330 10.489368 9.081799 10.183256 45 H 1.083238 3.402127 2.130687 3.869921 3.390005 46 H 3.391827 1.082144 3.871822 2.147661 3.400728 47 H 2.147317 3.872704 1.082999 3.404271 2.155677 48 H 3.869962 2.147372 3.404388 1.083101 2.154428 31 32 33 34 35 31 C 0.000000 32 H 9.805355 0.000000 33 H 8.288178 3.331555 0.000000 34 H 9.879257 2.632092 1.775458 0.000000 35 H 8.268717 3.058863 4.239318 4.726814 0.000000 36 H 9.999692 2.500580 4.734211 4.565464 1.774976 37 H 9.059484 2.481702 4.883563 4.880448 1.773249 38 H 8.683317 4.051919 2.548066 3.479147 3.460360 39 H 10.586231 4.280692 4.531479 4.634013 3.524939 40 H 13.947510 4.507318 6.147629 4.685571 6.519298 41 H 13.070547 5.763301 6.599780 6.178435 5.577785 42 H 11.858052 4.819776 3.651037 2.566257 6.772893 43 H 6.636984 5.171398 4.580063 5.188087 5.970502 44 H 11.174337 6.963553 4.775068 5.201214 7.147143 45 H 4.583694 6.847913 5.936314 6.993815 6.686394 46 H 4.601389 5.584260 4.352591 5.878221 3.860312 47 H 2.673501 8.961582 7.697774 9.030834 8.180496 48 H 2.676001 8.056482 6.575270 8.219224 6.104879 36 37 38 39 40 36 H 0.000000 37 H 1.772622 0.000000 38 H 3.980016 4.810190 0.000000 39 H 3.105243 4.665914 2.478459 0.000000 40 H 5.053059 6.233591 6.075161 4.948300 0.000000 41 H 4.506254 6.274400 4.823886 2.498861 4.293138 42 H 6.321685 7.103878 4.545646 5.299999 4.361917 43 H 6.869587 5.695252 6.590541 8.326721 9.291370 44 H 7.246234 8.353190 3.745226 4.690365 6.926044 45 H 7.993393 6.717384 7.468323 9.344711 11.171372 46 H 5.559023 4.982773 4.296562 6.040962 9.490071 47 H 9.725723 8.515058 8.819438 10.794392 13.279049 48 H 7.863325 7.239187 6.378826 8.120589 11.920561 41 42 43 44 45 41 H 0.000000 42 H 6.102119 0.000000 43 H 10.456930 7.487299 0.000000 44 H 5.728505 4.167523 9.246959 0.000000 45 H 11.680015 9.268960 2.297893 10.242345 0.000000 46 H 8.520634 7.928637 4.775725 7.460877 4.294111 47 H 13.243490 11.171295 4.723795 11.431754 2.454662 48 H 10.578690 10.109794 6.326948 9.042753 4.952976 46 47 48 46 H 0.000000 47 H 4.954798 0.000000 48 H 2.479466 4.297703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820795 0.0622125 0.0595355 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.0051387504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.9467584347 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= 0.000012 0.000175 -0.000037 Rot= 1.000000 0.000062 0.000010 -0.000008 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86155628 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009764 0.000013132 -0.000001167 2 9 0.000005836 0.000002554 -0.000006011 3 9 0.000002434 0.000001271 -0.000000142 4 8 0.000027949 -0.000040552 0.000022887 5 7 -0.000017962 -0.000022336 -0.000032415 6 7 0.000016386 -0.000002829 -0.000016162 7 7 0.000000171 0.000038619 -0.000000286 8 7 0.000018543 -0.000003928 -0.000013584 9 7 0.000002803 -0.000010695 -0.000004311 10 6 -0.000039058 0.000006582 -0.000029790 11 6 -0.000027765 0.000021432 -0.000014605 12 6 0.000016333 -0.000025830 0.000026018 13 6 0.000013396 -0.000004109 0.000008095 14 6 0.000006004 0.000043675 0.000006220 15 6 0.000008084 -0.000017920 0.000018713 16 6 0.000002443 0.000002489 0.000006624 17 6 0.000012016 -0.000001938 0.000012714 18 6 -0.000017084 -0.000002705 0.000009899 19 6 -0.000002608 -0.000000680 -0.000002714 20 6 -0.000000149 0.000001331 -0.000008273 21 6 0.000008048 -0.000000855 0.000019652 22 6 -0.000005331 -0.000002678 -0.000012528 23 6 -0.000002437 -0.000003512 0.000005504 24 6 0.000007257 0.000004844 -0.000002422 25 6 -0.000022949 -0.000005237 0.000007167 26 6 -0.000002683 -0.000002901 -0.000002331 27 6 0.000004808 0.000004308 0.000001449 28 6 -0.000000641 -0.000000282 -0.000002198 29 6 -0.000006335 -0.000003864 0.000001481 30 6 0.000002862 -0.000010040 -0.000000432 31 6 -0.000002773 0.000019640 0.000007686 32 1 -0.000002420 -0.000009550 0.000008644 33 1 0.000014751 -0.000013814 -0.000004646 34 1 -0.000016194 0.000011470 0.000000706 35 1 -0.000000993 -0.000010629 0.000001139 36 1 0.000002063 -0.000006782 0.000001199 37 1 0.000003577 -0.000005737 -0.000000402 38 1 -0.000020234 0.000024589 -0.000009107 39 1 0.000002914 0.000004636 -0.000009295 40 1 0.000000089 -0.000000004 0.000001350 41 1 0.000003321 -0.000000131 -0.000001333 42 1 -0.000000499 0.000010681 0.000004612 43 1 -0.000003411 0.000001260 0.000003279 44 1 0.000000864 -0.000000225 -0.000003818 45 1 -0.000000905 -0.000001019 0.000002129 46 1 -0.000000285 -0.000000385 0.000000124 47 1 -0.000000203 -0.000000822 0.000001146 48 1 0.000000205 -0.000000524 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043675 RMS 0.000012337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042014 RMS 0.000007858 Search for a local minimum. Step number 14 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.19D-07 DEPred=-2.00D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.96D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00128 0.00250 0.00288 0.00382 0.00475 Eigenvalues --- 0.00718 0.00925 0.01226 0.01300 0.01494 Eigenvalues --- 0.01572 0.01755 0.01817 0.01878 0.02019 Eigenvalues --- 0.02054 0.02113 0.02118 0.02137 0.02153 Eigenvalues --- 0.02156 0.02165 0.02172 0.02185 0.02193 Eigenvalues --- 0.02229 0.02239 0.02280 0.02285 0.02292 Eigenvalues --- 0.02454 0.02463 0.02502 0.02552 0.03002 Eigenvalues --- 0.03597 0.04051 0.04492 0.04804 0.04935 Eigenvalues --- 0.05403 0.05587 0.05657 0.05722 0.05980 Eigenvalues --- 0.06837 0.07000 0.08204 0.09483 0.13315 Eigenvalues --- 0.15887 0.15931 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16023 0.16093 0.16238 0.16498 0.17128 Eigenvalues --- 0.18231 0.18972 0.21597 0.22035 0.22410 Eigenvalues --- 0.22948 0.22974 0.23295 0.23509 0.23945 Eigenvalues --- 0.23978 0.24530 0.24652 0.24769 0.24941 Eigenvalues --- 0.25000 0.25015 0.25116 0.25301 0.25619 Eigenvalues --- 0.26626 0.27510 0.28340 0.28570 0.29552 Eigenvalues --- 0.31298 0.32140 0.33314 0.34160 0.34617 Eigenvalues --- 0.34648 0.34815 0.35027 0.35292 0.35580 Eigenvalues --- 0.35602 0.35626 0.35641 0.35731 0.35764 Eigenvalues --- 0.35809 0.36090 0.36107 0.36235 0.36310 Eigenvalues --- 0.36877 0.39910 0.41037 0.41414 0.42124 Eigenvalues --- 0.42959 0.44235 0.45049 0.45098 0.45146 Eigenvalues --- 0.46390 0.46941 0.47233 0.47567 0.47722 Eigenvalues --- 0.48050 0.48253 0.48518 0.49044 0.50888 Eigenvalues --- 0.51662 0.53802 0.54021 0.54905 0.57639 Eigenvalues --- 0.60992 0.65899 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.58158260D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34551 0.39856 -0.86192 -0.03860 0.06743 RFO-DIIS coefs: 0.11223 0.03398 -0.05719 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131833 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33717 -0.00001 -0.00005 0.00001 -0.00004 3.33713 R2 3.26254 -0.00001 0.00006 -0.00004 0.00001 3.26256 R3 2.58371 -0.00000 0.00005 -0.00003 0.00001 2.58372 R4 2.55212 -0.00000 -0.00000 0.00000 -0.00000 2.55212 R5 2.67280 -0.00001 -0.00007 0.00004 -0.00004 2.67276 R6 1.83936 0.00003 0.00003 0.00001 0.00004 1.83939 R7 2.57007 0.00002 -0.00006 0.00005 -0.00001 2.57006 R8 2.74795 0.00002 0.00006 -0.00004 0.00002 2.74798 R9 2.54835 0.00001 -0.00006 0.00003 -0.00002 2.54832 R10 2.44460 0.00001 0.00002 0.00001 0.00003 2.44463 R11 2.61107 -0.00001 0.00004 -0.00002 0.00002 2.61108 R12 2.50432 -0.00000 0.00005 -0.00003 0.00002 2.50434 R13 2.49918 -0.00000 0.00006 -0.00004 0.00003 2.49920 R14 2.56562 -0.00002 -0.00004 -0.00000 -0.00004 2.56558 R15 2.18439 0.00000 0.00000 -0.00000 0.00000 2.18439 R16 2.96294 -0.00002 0.00011 -0.00010 0.00001 2.96295 R17 2.93474 -0.00000 0.00031 -0.00018 0.00013 2.93487 R18 2.90839 -0.00004 0.00019 -0.00017 0.00002 2.90841 R19 2.90372 -0.00002 -0.00011 0.00003 -0.00009 2.90364 R20 2.84822 0.00001 0.00000 0.00003 0.00003 2.84826 R21 2.06423 0.00001 0.00000 0.00002 0.00002 2.06425 R22 2.05985 0.00001 -0.00000 0.00002 0.00001 2.05986 R23 2.05475 0.00000 0.00001 -0.00001 0.00000 2.05475 R24 2.63355 -0.00001 -0.00001 -0.00001 -0.00002 2.63353 R25 2.64129 -0.00001 -0.00004 0.00002 -0.00002 2.64127 R26 2.05746 -0.00001 -0.00000 -0.00001 -0.00001 2.05745 R27 2.06302 -0.00000 -0.00002 0.00001 -0.00001 2.06301 R28 2.06336 0.00001 -0.00003 0.00003 -0.00000 2.06335 R29 2.61571 0.00000 0.00001 -0.00000 0.00001 2.61571 R30 2.63108 -0.00000 -0.00002 0.00002 -0.00000 2.63107 R31 2.04354 0.00001 0.00005 -0.00003 0.00002 2.04356 R32 2.59406 -0.00001 -0.00004 0.00000 -0.00003 2.59403 R33 2.78280 0.00000 -0.00001 0.00001 -0.00000 2.78280 R34 2.61897 0.00000 0.00001 -0.00001 0.00000 2.61898 R35 2.04337 0.00000 0.00001 -0.00001 0.00000 2.04337 R36 2.61714 0.00001 0.00002 0.00000 0.00002 2.61716 R37 2.04483 -0.00000 0.00001 -0.00001 0.00000 2.04483 R38 2.03929 0.00000 0.00000 -0.00000 -0.00000 2.03929 R39 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 R40 2.65290 -0.00000 -0.00003 0.00001 -0.00002 2.65288 R41 2.65279 -0.00000 0.00001 -0.00001 -0.00000 2.65279 R42 2.03915 0.00000 -0.00001 0.00001 0.00000 2.03915 R43 2.61930 -0.00000 0.00001 -0.00000 0.00001 2.61932 R44 2.04702 0.00000 0.00001 -0.00000 0.00001 2.04703 R45 2.62161 -0.00000 -0.00001 -0.00000 -0.00001 2.62160 R46 2.04496 0.00000 -0.00000 0.00001 0.00001 2.04496 R47 2.65189 -0.00000 -0.00002 0.00000 -0.00001 2.65188 R48 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R49 2.64968 0.00000 0.00001 0.00000 0.00001 2.64970 R50 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R51 2.70125 0.00000 0.00002 -0.00001 0.00001 2.70126 A1 1.55335 -0.00000 -0.00001 0.00002 0.00000 1.55336 A2 1.88810 -0.00001 -0.00018 0.00011 -0.00007 1.88803 A3 2.09793 0.00004 -0.00008 0.00013 0.00005 2.09798 A4 1.90626 -0.00001 0.00001 0.00000 0.00001 1.90627 A5 2.27400 -0.00003 0.00016 -0.00015 0.00001 2.27401 A6 1.96681 -0.00001 -0.00007 0.00002 -0.00005 1.96676 A7 1.79353 0.00000 0.00002 -0.00002 -0.00000 1.79353 A8 1.79672 0.00001 -0.00001 0.00003 0.00001 1.79673 A9 1.87171 -0.00000 -0.00008 0.00001 -0.00007 1.87163 A10 1.89918 0.00000 -0.00017 0.00010 -0.00007 1.89910 A11 1.93164 -0.00000 -0.00002 0.00009 0.00007 1.93171 A12 1.92637 -0.00001 0.00031 -0.00022 0.00009 1.92646 A13 1.90679 -0.00000 0.00007 -0.00009 -0.00002 1.90678 A14 1.92745 0.00001 -0.00010 0.00011 0.00001 1.92746 A15 1.94283 -0.00000 -0.00002 -0.00001 -0.00003 1.94280 A16 1.95397 0.00001 -0.00014 0.00011 -0.00004 1.95394 A17 1.85663 -0.00000 -0.00010 0.00008 -0.00002 1.85662 A18 1.92897 -0.00001 0.00023 -0.00020 0.00004 1.92901 A19 1.90251 0.00001 0.00006 -0.00002 0.00004 1.90255 A20 1.87561 -0.00000 -0.00004 0.00005 0.00001 1.87562 A21 1.94080 0.00002 0.00011 -0.00010 0.00002 1.94081 A22 1.89607 0.00002 0.00006 0.00002 0.00008 1.89615 A23 1.88041 -0.00002 0.00004 -0.00011 -0.00007 1.88034 A24 1.89202 -0.00002 -0.00024 0.00009 -0.00016 1.89186 A25 1.94689 0.00001 0.00008 0.00002 0.00010 1.94699 A26 1.90691 0.00001 -0.00005 0.00008 0.00004 1.90695 A27 2.14640 0.00000 0.00003 -0.00004 -0.00001 2.14639 A28 2.11028 -0.00001 -0.00005 0.00003 -0.00002 2.11026 A29 2.02650 0.00001 0.00002 0.00001 0.00003 2.02652 A30 1.92032 0.00001 0.00012 -0.00005 0.00007 1.92039 A31 1.92913 0.00000 -0.00014 0.00012 -0.00002 1.92911 A32 1.91812 -0.00000 -0.00009 0.00006 -0.00003 1.91809 A33 1.90214 -0.00000 -0.00004 0.00003 -0.00001 1.90213 A34 1.89918 -0.00001 0.00009 -0.00010 -0.00001 1.89917 A35 1.89444 -0.00000 0.00007 -0.00007 -0.00000 1.89444 A36 1.98057 0.00000 0.00006 -0.00003 0.00003 1.98060 A37 2.11012 0.00000 0.00009 -0.00002 0.00006 2.11019 A38 2.19243 -0.00001 -0.00014 0.00005 -0.00009 2.19234 A39 2.08248 -0.00001 0.00001 -0.00003 -0.00002 2.08246 A40 2.03574 0.00001 -0.00002 0.00003 0.00002 2.03576 A41 2.16496 -0.00000 0.00000 -0.00000 -0.00000 2.16495 A42 2.13215 -0.00000 0.00001 -0.00002 -0.00001 2.13214 A43 2.05892 0.00001 0.00005 0.00000 0.00006 2.05898 A44 2.09208 -0.00000 -0.00006 0.00001 -0.00004 2.09204 A45 1.99632 0.00000 0.00004 -0.00000 0.00004 1.99636 A46 2.07682 0.00000 0.00003 -0.00000 0.00002 2.07684 A47 2.20996 -0.00001 -0.00007 0.00000 -0.00007 2.20990 A48 2.04388 -0.00000 -0.00002 0.00000 -0.00002 2.04386 A49 2.11481 0.00000 -0.00000 0.00000 0.00000 2.11481 A50 2.12449 0.00000 0.00003 -0.00001 0.00002 2.12451 A51 2.06782 -0.00000 -0.00001 0.00000 -0.00001 2.06781 A52 2.12337 -0.00000 0.00006 -0.00004 0.00003 2.12340 A53 2.09200 0.00000 -0.00005 0.00003 -0.00002 2.09198 A54 1.92726 -0.00000 0.00001 -0.00002 -0.00001 1.92725 A55 2.14325 0.00001 -0.00008 0.00008 -0.00000 2.14325 A56 2.21266 -0.00001 0.00008 -0.00006 0.00001 2.21268 A57 1.92767 0.00001 -0.00002 -0.00000 -0.00002 1.92765 A58 2.10811 -0.00001 0.00019 -0.00008 0.00010 2.10822 A59 2.24737 0.00000 -0.00017 0.00008 -0.00008 2.24729 A60 2.06753 -0.00000 0.00002 -0.00001 0.00001 2.06754 A61 2.08460 -0.00000 -0.00003 0.00001 -0.00002 2.08458 A62 2.13105 0.00000 0.00001 0.00000 0.00001 2.13107 A63 2.12542 -0.00001 -0.00004 0.00001 -0.00003 2.12539 A64 2.08755 0.00000 0.00001 -0.00001 -0.00000 2.08755 A65 2.07021 0.00000 0.00003 0.00000 0.00003 2.07024 A66 2.00089 -0.00000 -0.00002 0.00001 -0.00001 2.00088 A67 2.12558 -0.00000 0.00006 -0.00004 0.00001 2.12560 A68 2.15671 0.00000 -0.00004 0.00003 -0.00001 2.15670 A69 2.11129 -0.00000 -0.00001 -0.00001 -0.00001 2.11127 A70 2.09891 -0.00000 -0.00007 0.00002 -0.00005 2.09886 A71 2.07290 0.00000 0.00008 -0.00002 0.00006 2.07296 A72 2.10842 -0.00000 -0.00003 0.00001 -0.00002 2.10840 A73 2.07437 -0.00000 -0.00000 0.00001 0.00000 2.07437 A74 2.10039 0.00000 0.00003 -0.00001 0.00002 2.10041 A75 2.09401 -0.00000 -0.00002 0.00000 -0.00001 2.09399 A76 2.10047 -0.00000 0.00002 -0.00001 0.00001 2.10048 A77 2.08869 0.00000 -0.00001 0.00001 0.00000 2.08869 A78 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A79 2.09860 -0.00000 0.00001 -0.00000 0.00001 2.09861 A80 2.08823 -0.00000 -0.00001 0.00000 -0.00001 2.08822 A81 2.08604 -0.00000 0.00002 -0.00000 0.00002 2.08606 A82 2.09679 0.00000 -0.00001 0.00001 -0.00000 2.09679 A83 2.10035 0.00000 -0.00001 -0.00000 -0.00001 2.10034 A84 3.14025 0.00000 0.00016 -0.00019 -0.00003 3.14022 A85 3.14062 0.00002 -0.00004 0.00064 0.00060 3.14122 D1 0.00781 -0.00000 0.00026 -0.00020 0.00006 0.00787 D2 -3.12272 -0.00000 0.00016 -0.00013 0.00003 -3.12270 D3 -0.00799 0.00000 -0.00015 0.00005 -0.00010 -0.00810 D4 3.12614 -0.00000 -0.00006 -0.00009 -0.00015 3.12599 D5 -2.78786 -0.00001 -0.00146 0.00019 -0.00127 -2.78913 D6 -0.70403 -0.00002 -0.00123 -0.00002 -0.00125 -0.70528 D7 1.41692 -0.00000 -0.00148 0.00023 -0.00124 1.41567 D8 3.05567 -0.00001 0.00072 -0.00033 0.00040 3.05607 D9 0.01072 -0.00001 -0.00016 -0.00017 -0.00032 0.01039 D10 -1.04091 0.00001 0.00013 0.00040 0.00053 -1.04038 D11 1.03990 -0.00000 -0.00006 0.00046 0.00040 1.04030 D12 3.10378 0.00000 -0.00006 0.00051 0.00045 3.10423 D13 1.98095 0.00002 0.00121 0.00021 0.00142 1.98237 D14 -2.22142 0.00001 0.00101 0.00028 0.00129 -2.22013 D15 -0.15755 0.00001 0.00101 0.00033 0.00134 -0.15620 D16 -0.01574 0.00001 0.00018 0.00011 0.00029 -0.01545 D17 3.12923 0.00001 -0.00006 0.00020 0.00014 3.12938 D18 -3.04779 -0.00000 -0.00080 0.00027 -0.00053 -3.04831 D19 0.09719 0.00000 -0.00103 0.00036 -0.00068 0.09651 D20 -0.00532 0.00000 -0.00029 0.00029 0.00001 -0.00531 D21 3.12461 0.00000 -0.00018 0.00022 0.00004 3.12465 D22 -0.00109 0.00000 0.00017 -0.00026 -0.00009 -0.00118 D23 -3.12956 -0.00000 0.00028 -0.00018 0.00010 -3.12946 D24 -0.00258 0.00001 0.00009 0.00017 0.00026 -0.00232 D25 3.13352 0.00000 0.00009 0.00004 0.00013 3.13364 D26 0.01315 -0.00000 -0.00011 -0.00001 -0.00012 0.01303 D27 -3.13198 -0.00000 0.00013 -0.00010 0.00003 -3.13195 D28 -0.00650 -0.00000 0.00001 -0.00010 -0.00010 -0.00660 D29 3.14070 0.00000 0.00001 0.00003 0.00004 3.14074 D30 -0.88425 0.00000 -0.00030 0.00006 -0.00024 -0.88449 D31 1.28459 -0.00001 -0.00012 -0.00013 -0.00024 1.28435 D32 -2.95461 -0.00000 -0.00030 0.00004 -0.00026 -2.95487 D33 -2.95054 0.00001 -0.00021 0.00006 -0.00016 -2.95069 D34 -0.78169 -0.00000 -0.00003 -0.00013 -0.00016 -0.78185 D35 1.26229 0.00000 -0.00021 0.00004 -0.00017 1.26212 D36 1.21009 0.00000 -0.00033 0.00012 -0.00021 1.20987 D37 -2.90426 -0.00001 -0.00015 -0.00006 -0.00021 -2.90447 D38 -0.86027 -0.00000 -0.00033 0.00010 -0.00023 -0.86050 D39 1.22074 0.00002 0.00016 0.00021 0.00037 1.22111 D40 -0.86250 0.00000 0.00018 0.00018 0.00036 -0.86214 D41 -2.96282 0.00000 0.00034 0.00001 0.00036 -2.96246 D42 -3.01305 0.00001 0.00014 0.00015 0.00029 -3.01275 D43 1.18690 -0.00000 0.00015 0.00013 0.00028 1.18718 D44 -0.91342 -0.00000 0.00032 -0.00004 0.00028 -0.91314 D45 -0.90276 0.00001 0.00036 -0.00003 0.00033 -0.90243 D46 -2.98600 -0.00001 0.00037 -0.00005 0.00032 -2.98568 D47 1.19687 -0.00001 0.00054 -0.00022 0.00032 1.19718 D48 -3.06149 -0.00001 0.00064 -0.00029 0.00035 -3.06114 D49 0.08537 -0.00000 0.00050 -0.00012 0.00039 0.08575 D50 1.16461 -0.00000 0.00071 -0.00031 0.00041 1.16502 D51 -1.97172 -0.00000 0.00058 -0.00013 0.00044 -1.97127 D52 -0.95729 0.00001 0.00035 -0.00005 0.00030 -0.95699 D53 2.18956 0.00001 0.00021 0.00013 0.00034 2.18990 D54 1.11727 0.00000 0.00016 -0.00025 -0.00009 1.11717 D55 -0.98434 -0.00000 0.00022 -0.00034 -0.00011 -0.98446 D56 -3.07497 0.00000 0.00029 -0.00036 -0.00007 -3.07504 D57 -1.06563 -0.00000 0.00019 -0.00024 -0.00005 -1.06568 D58 3.11595 -0.00001 0.00025 -0.00032 -0.00007 3.11588 D59 1.02532 -0.00000 0.00032 -0.00035 -0.00003 1.02529 D60 -3.12329 0.00000 0.00007 -0.00018 -0.00011 -3.12340 D61 1.05829 -0.00000 0.00013 -0.00026 -0.00013 1.05816 D62 -1.03234 0.00000 0.00020 -0.00029 -0.00009 -1.03243 D63 1.85145 -0.00000 -0.00058 -0.00034 -0.00092 1.85052 D64 -1.27767 -0.00000 -0.00069 -0.00026 -0.00096 -1.27863 D65 -2.25519 -0.00001 -0.00053 -0.00043 -0.00096 -2.25615 D66 0.89888 -0.00001 -0.00065 -0.00035 -0.00100 0.89788 D67 -0.18110 -0.00001 -0.00036 -0.00053 -0.00089 -0.18199 D68 2.97296 -0.00001 -0.00047 -0.00045 -0.00092 2.97204 D69 0.00454 0.00000 -0.00009 0.00007 -0.00003 0.00452 D70 3.14134 0.00000 -0.00023 0.00022 -0.00001 3.14133 D71 3.14111 -0.00000 0.00004 -0.00010 -0.00006 3.14105 D72 -0.00529 0.00000 -0.00009 0.00005 -0.00004 -0.00533 D73 3.14076 -0.00000 0.00018 -0.00018 -0.00000 3.14076 D74 0.00709 -0.00000 0.00025 -0.00023 0.00002 0.00711 D75 0.00409 -0.00000 0.00005 -0.00002 0.00004 0.00412 D76 -3.12958 -0.00000 0.00012 -0.00006 0.00006 -3.12953 D77 3.13956 0.00000 -0.00008 0.00012 0.00003 3.13959 D78 0.00035 0.00000 -0.00007 0.00009 0.00002 0.00038 D79 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-3.14078 -0.00000 0.00009 -0.00003 0.00005 -3.14072 D116 0.00176 0.00000 0.00007 -0.00001 0.00006 0.00183 D117 -0.00213 -0.00000 -0.00006 0.00001 -0.00005 -0.00218 D118 -3.14094 -0.00000 -0.00001 -0.00002 -0.00003 -3.14097 D119 3.13241 -0.00000 -0.00013 0.00001 -0.00012 3.13230 D120 -0.00640 -0.00000 -0.00007 -0.00002 -0.00009 -0.00649 D121 0.00317 0.00000 0.00007 -0.00001 0.00006 0.00323 D122 -3.14122 0.00000 0.00002 0.00002 0.00004 -3.14118 D123 -3.13937 0.00000 0.00008 -0.00003 0.00005 -3.13931 D124 -0.00056 0.00000 0.00003 0.00000 0.00003 -0.00053 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.001318 0.001200 NO Predicted change in Energy=-1.178203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712289 -1.638290 2.590103 2 9 0 -3.538374 -1.004990 1.781509 3 9 0 -7.036361 -1.021010 -1.346398 4 8 0 -0.848634 0.258536 -1.305540 5 7 0 -2.108501 2.024811 0.720773 6 7 0 1.559726 -1.076016 0.228293 7 7 0 -1.837091 2.762429 -0.389137 8 7 0 -3.614066 3.620232 0.709199 9 7 0 8.670859 0.931151 -1.635330 10 6 0 -1.532021 -0.221283 -0.163967 11 6 0 -0.879369 -1.592545 0.226008 12 6 0 -1.363152 0.805357 0.989073 13 6 0 -3.023439 -0.439418 -0.475114 14 6 0 -0.791450 -2.533797 -0.985300 15 6 0 0.478633 -1.411759 0.854415 16 6 0 -3.952507 -0.818781 0.491866 17 6 0 -3.519048 -0.268439 -1.770759 18 6 0 2.650349 -0.965741 1.069451 19 6 0 -5.297917 -1.020614 0.236769 20 6 0 -4.862663 -0.459741 -2.081582 21 6 0 -3.178531 2.549521 1.351810 22 6 0 2.377426 -1.229064 2.388726 23 6 0 -5.728643 -0.832095 -1.066942 24 6 0 3.952038 -0.574362 0.502918 25 6 0 -2.766688 3.706049 -0.348058 26 6 0 5.138687 -0.660993 1.247997 27 6 0 4.019239 -0.096499 -0.815330 28 6 0 6.352889 -0.273793 0.703006 29 6 0 5.230343 0.292064 -1.369247 30 6 0 6.408524 0.208588 -0.613619 31 6 0 7.658986 0.608120 -1.179334 32 1 0 -1.531758 -2.041179 0.978577 33 1 0 -0.305626 1.055171 1.075096 34 1 0 -1.715010 0.403719 1.936260 35 1 0 -0.129559 -2.110648 -1.739111 36 1 0 -1.779197 -2.685447 -1.424801 37 1 0 -0.397027 -3.503399 -0.674649 38 1 0 -1.002564 1.217432 -1.370837 39 1 0 -2.821733 0.014775 -2.547276 40 1 0 -5.979569 -1.310534 1.024501 41 1 0 -5.237755 -0.324633 -3.087536 42 1 0 -3.589852 2.126450 2.255345 43 1 0 3.044780 -1.199294 3.235111 44 1 0 -2.827551 4.477152 -1.100450 45 1 0 5.120745 -1.046612 2.260118 46 1 0 3.107793 -0.034404 -1.395375 47 1 0 7.262662 -0.347443 1.285907 48 1 0 5.271290 0.662081 -2.386361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.372988 0.000000 3 F 8.713131 4.692544 0.000000 4 O 4.605482 4.284982 6.318772 0.000000 5 N 4.986939 3.514171 6.150938 2.968659 0.000000 6 N 2.571468 5.329930 8.739302 3.151805 4.828412 7 N 5.894194 4.668995 6.501013 2.843646 1.360016 8 N 7.064502 4.748500 6.121986 4.796643 2.193678 9 N 9.369906 12.825319 15.830704 9.548923 11.087917 10 C 3.824884 2.902504 5.686428 1.414366 2.481942 11 C 2.850335 3.136098 6.380256 2.402724 3.852379 12 C 3.583596 2.938861 6.401199 2.414330 1.454166 13 C 4.978806 2.382725 4.147401 2.430333 2.887851 14 C 3.980788 4.187849 6.435669 2.811218 5.042442 15 C 1.765934 4.142621 7.840370 3.035939 4.303619 16 C 5.180204 1.367245 3.595868 3.745037 3.396877 17 C 6.228790 3.627877 3.621869 2.761384 3.668293 18 C 2.553582 6.229676 9.983574 4.402536 5.631308 19 C 6.484002 2.341465 2.351298 4.879657 4.436356 20 C 7.368426 4.120013 2.362304 4.150975 4.648828 21 C 5.848898 3.598427 5.908627 4.211715 1.348515 22 C 1.726471 5.951102 10.129848 5.125233 5.787340 23 C 7.450472 3.597338 1.350523 5.006085 4.946036 24 C 3.998032 7.610947 11.151878 5.197181 6.597976 25 C 7.021255 5.227279 6.447626 4.059686 2.098135 26 C 4.727511 8.700250 12.453606 6.573743 7.746821 27 C 4.990993 8.042789 11.106893 4.905359 6.663991 28 C 6.102406 9.976718 13.565781 7.495303 8.768067 29 C 6.309955 9.407445 12.336803 6.079403 7.824911 30 C 6.791310 10.302922 13.520866 7.290240 8.810163 31 C 8.216545 11.693998 14.786319 8.515735 10.050932 32 H 2.791968 2.396852 6.061923 3.312482 4.114775 33 H 3.253633 3.897941 7.448285 2.568445 2.077524 34 H 3.238687 2.309343 6.412681 3.358713 2.064021 35 H 4.435530 5.023671 7.003246 2.513580 5.202814 36 H 4.839783 4.024806 5.514914 3.089855 5.186373 37 H 3.920180 4.705615 7.119990 3.841110 5.952936 38 H 5.175414 4.615927 6.435677 0.973365 2.499959 39 H 6.450937 4.504650 4.503116 2.344023 3.902446 40 H 6.880370 2.574072 2.611857 5.849578 5.118784 41 H 8.328523 5.201767 2.598362 4.772838 5.460343 42 H 5.726582 3.167505 5.895548 4.866547 2.135332 43 H 2.459526 6.744526 11.074810 6.156416 6.578226 44 H 7.971780 6.234167 6.928517 4.664214 3.138130 45 H 4.460208 8.672436 12.680806 7.074660 8.004075 46 H 4.918834 7.430085 10.192137 3.968274 5.994011 47 H 6.802544 10.832376 14.554889 8.536740 9.683267 48 H 7.130315 9.887389 12.465657 6.227720 8.122354 6 7 8 9 10 6 N 0.000000 7 N 5.162678 0.000000 8 N 7.003866 2.258275 0.000000 9 N 7.620369 10.738882 12.792472 0.000000 10 C 3.231616 3.007708 4.455846 10.372646 0.000000 11 C 2.493189 4.501270 5.906359 10.051889 1.567927 12 C 3.558310 2.440125 3.615033 10.372304 1.553065 13 C 4.680325 3.415645 4.269917 11.831363 1.539065 14 C 3.020921 5.431278 6.979295 10.097707 2.563348 15 C 1.293644 4.932833 6.487850 8.876971 2.548934 16 C 5.524523 4.251612 4.457197 12.920394 2.577958 17 C 5.517458 3.731490 4.613131 12.249539 2.555832 18 C 1.381726 6.013638 7.771989 6.867356 4.423546 19 C 6.857872 5.165315 4.959435 14.228171 3.870593 20 C 6.852912 4.732952 5.098395 13.612125 3.850621 21 C 6.071070 2.208095 1.322521 12.326806 3.561732 22 C 2.315065 6.435114 7.888881 7.776043 4.776572 23 C 7.406582 5.340805 5.239211 14.518187 4.335907 24 C 2.459722 6.741213 8.653501 5.394992 5.535730 25 C 6.474426 1.325238 1.357647 11.839536 4.120950 26 C 3.744462 7.941127 9.758579 4.829569 6.832667 27 C 2.845665 6.530828 8.625869 4.833842 5.590737 28 C 4.882962 8.802680 10.700637 3.506093 7.932604 29 C 4.230509 7.550625 9.675753 3.509471 6.888091 30 C 5.086242 8.634967 10.669651 2.585372 7.964875 31 C 6.482183 9.769388 11.820367 1.155927 9.284045 32 H 3.324416 5.003850 6.038224 10.943521 2.148820 33 H 2.956108 2.721046 4.202284 9.377583 2.160708 34 H 3.978778 3.314496 3.931672 10.995486 2.198879 35 H 2.791922 5.337132 7.139958 9.311856 2.831551 36 H 4.058497 5.545746 6.905236 11.060189 2.779011 37 H 3.245977 6.435518 7.937914 10.139758 3.510169 38 H 3.792420 2.011762 4.113385 9.681272 1.951092 39 H 5.300074 3.629970 4.922574 11.565079 2.720154 40 H 7.584848 5.978923 5.477908 15.057718 4.730708 41 H 7.600332 5.326896 5.710825 14.040493 4.721271 42 H 6.393973 3.235726 2.150009 12.918635 3.949632 43 H 3.355822 7.256934 8.599319 7.740333 5.784233 44 H 7.200794 2.104104 2.151220 12.044652 4.962931 45 H 4.100004 8.362944 10.024056 5.629332 7.128580 46 H 2.473411 5.769460 7.935299 5.651334 4.804078 47 H 5.845754 9.761280 11.592163 3.485892 8.914287 48 H 4.861389 7.676552 9.863199 3.491921 7.211408 11 12 13 14 15 11 C 0.000000 12 C 2.562469 0.000000 13 C 2.533438 2.539658 0.000000 14 C 1.536539 3.921089 3.102981 0.000000 15 C 1.507232 2.885464 3.870090 2.501326 0.000000 16 C 3.180183 3.096740 1.393604 3.887876 4.485316 17 C 3.564862 3.663005 1.397698 3.631609 4.917334 18 C 3.682824 4.387646 5.903776 4.304276 2.227448 19 C 4.455422 4.402557 2.453124 4.908301 5.822629 20 C 4.740765 4.824518 2.442110 4.698757 6.168943 21 C 4.869321 2.543480 3.506488 6.082792 5.414239 22 C 3.926344 4.482166 6.163964 4.809174 2.448040 23 C 5.075969 5.095681 2.796889 5.222866 6.523641 24 C 4.945288 5.512822 7.045000 5.343675 3.590171 25 C 5.653903 3.488818 4.155353 6.575965 6.178188 26 C 6.174888 6.670167 8.344968 6.607687 4.736524 27 C 5.226749 5.747986 7.059225 5.395558 4.129631 28 C 7.366966 7.796388 9.451503 7.681118 5.985380 29 C 6.589778 7.021347 8.334234 6.662949 5.516016 30 C 7.553968 7.957619 9.455211 7.713524 6.320147 31 C 8.928685 9.281156 10.756740 9.017714 7.731333 32 H 1.092357 2.851545 2.627540 2.155815 2.110274 33 H 2.839107 1.090031 3.467485 4.166767 2.597981 34 H 2.758320 1.087327 2.870120 4.244700 3.046050 35 H 2.166181 4.179453 3.572848 1.088754 2.754038 36 H 2.174695 4.264457 2.737643 1.091698 3.451798 37 H 2.166840 4.718765 4.040524 1.091880 2.734917 38 H 3.234357 2.422603 2.762500 3.776894 3.749444 39 H 3.747981 3.906180 2.130923 3.613452 4.949638 40 H 5.170025 5.078342 3.427301 5.696687 6.461234 41 H 5.619850 5.736565 3.426532 5.391607 7.028365 42 H 5.029499 2.882174 3.789447 6.328566 5.570826 43 H 4.960674 5.337900 7.153073 5.857425 3.506846 44 H 6.511231 4.471314 4.960047 7.301532 7.030762 45 H 6.359010 6.861942 8.612659 6.906410 4.864004 46 H 4.577570 5.136160 6.213125 4.649648 3.724398 47 H 8.304597 8.707567 10.436164 8.649118 6.880553 48 H 7.052547 7.445126 8.583047 6.995243 6.145974 16 17 18 19 20 16 C 0.000000 17 C 2.368593 0.000000 18 C 6.629699 6.827481 0.000000 19 C 1.384175 2.785733 7.991953 0.000000 20 C 2.753166 1.392303 8.162745 2.424618 0.000000 21 C 3.561460 4.219868 6.812682 4.298951 4.866224 22 C 6.620760 7.279596 1.372702 7.974037 8.543676 23 C 2.363201 2.386498 8.648095 1.385903 1.384941 24 C 7.908330 7.815390 1.472593 9.264537 9.186498 25 C 4.752443 4.287969 7.292410 5.393559 4.975140 26 C 9.123948 9.177329 2.513279 10.491645 10.542941 27 C 8.110437 7.600539 2.486331 9.421799 8.979061 28 C 10.321955 10.177165 3.784425 11.684023 11.557556 29 C 9.435170 8.776515 3.766390 10.730641 10.146004 30 C 10.470364 10.006159 4.282015 11.801477 11.386011 31 C 11.817602 11.227938 5.711437 13.135428 12.599448 32 H 2.755208 3.827633 4.319126 3.971875 4.791706 33 H 4.141448 4.491872 3.580769 5.471256 5.746839 34 H 2.930388 4.177121 4.656516 4.213575 5.176518 35 H 4.610977 3.857898 4.114211 5.639521 5.024446 36 H 3.446930 2.998116 5.366523 4.232478 3.859131 37 H 4.605362 4.627466 4.332216 5.568988 5.584373 38 H 4.039553 2.949652 4.905611 5.103264 4.268306 39 H 3.348110 1.081405 6.632180 3.867095 2.146494 40 H 2.152790 3.866989 8.636920 1.081307 3.408677 41 H 3.835122 2.165875 8.939450 3.396912 1.082078 42 H 3.451922 4.685085 7.064567 4.110493 5.207434 43 H 7.525437 8.307170 2.213641 8.866937 9.557292 44 H 5.643394 4.842325 8.021281 6.173839 5.429292 45 H 9.246757 9.565540 2.743553 10.613347 10.902441 46 H 7.350153 6.641590 2.674324 8.619308 8.011240 47 H 11.253118 11.206905 4.658602 12.622282 12.584757 48 H 9.775253 8.860862 4.632685 11.019093 10.200411 21 22 23 24 25 21 C 0.000000 22 C 6.798644 0.000000 23 C 4.877373 8.820860 0.000000 24 C 7.830981 2.542501 9.810528 0.000000 25 C 2.096836 7.635917 5.466692 8.011701 0.000000 26 C 8.915957 3.041139 11.112474 1.403846 9.171335 27 C 7.969053 3.774152 9.778835 1.403797 7.792722 28 C 9.961927 4.422499 12.223249 2.427851 10.005526 29 C 9.121920 4.957351 11.020639 2.426883 8.755034 30 C 10.062529 5.227874 12.190133 2.809624 9.822793 31 C 11.297234 6.633338 13.465343 4.239068 10.907927 32 H 4.891390 4.234356 4.822849 5.696475 6.026246 33 H 3.250113 3.760601 6.128557 4.594613 3.887074 34 H 2.662318 4.429305 5.162917 5.926766 4.150845 35 H 6.369239 4.909298 5.782409 4.903703 6.536317 36 H 6.088727 5.825938 4.377339 6.404674 6.556351 37 H 6.962840 4.717462 5.976277 5.374038 7.595926 38 H 3.731233 5.616403 5.160304 5.591919 3.217363 39 H 4.664237 7.276159 3.370267 7.452163 4.297102 40 H 4.780478 8.468005 2.160093 9.972503 6.113316 41 H 5.675294 9.423292 2.140394 9.869449 5.464184 42 H 1.079143 6.847312 4.936093 8.200335 3.154432 43 H 7.505334 1.078247 9.778315 2.945936 8.406822 44 H 3.138873 8.475083 6.050253 8.605313 1.079072 45 H 9.090389 2.752385 11.350091 2.162556 9.570892 46 H 7.330863 4.034856 8.878445 2.146583 7.042541 47 H 10.835832 5.085174 13.211540 3.409516 10.940224 48 H 9.430579 5.895111 11.179085 3.408394 8.833431 26 27 28 29 30 26 C 0.000000 27 C 2.414359 0.000000 28 C 1.386083 2.789748 0.000000 29 C 2.786877 1.387291 2.423744 0.000000 30 C 2.415424 2.417115 1.403313 1.402160 0.000000 31 C 3.722162 3.725150 2.454967 2.456475 1.429446 32 H 6.817062 6.149264 8.085001 7.528765 8.405035 33 H 5.711012 4.858447 6.800030 6.099516 6.974831 34 H 6.969970 6.379897 8.189684 7.692644 8.516559 35 H 6.227257 4.703477 7.166596 5.885437 7.027952 36 H 7.687612 6.379340 8.744968 7.615925 8.721940 37 H 6.513061 5.579441 7.608524 6.823144 7.752296 38 H 6.935541 5.220489 7.786350 6.301225 7.517670 39 H 8.844718 7.057685 9.737622 8.142516 9.432615 40 H 11.139455 10.238897 12.380133 11.574129 12.587931 41 H 11.250801 9.534512 12.194828 10.626096 11.918071 42 H 9.218025 8.501107 10.345483 9.710741 10.577177 43 H 2.936467 4.309501 4.267516 5.310457 5.301852 44 H 9.766098 8.238818 10.493064 9.083879 10.186399 45 H 1.083243 3.402118 2.130734 3.869930 3.390025 46 H 3.391837 1.082147 3.871841 2.147669 3.400737 47 H 2.147329 3.872720 1.082999 3.404282 2.155672 48 H 3.869969 2.147374 3.404394 1.083102 2.154430 31 32 33 34 35 31 C 0.000000 32 H 9.805363 0.000000 33 H 8.289593 3.331681 0.000000 34 H 9.880310 2.632160 1.775488 0.000000 35 H 8.268403 3.058891 4.239478 4.726950 0.000000 36 H 9.999357 2.500506 4.734250 4.565502 1.774962 37 H 9.058622 2.481704 4.883699 4.880522 1.773238 38 H 8.685067 4.051955 2.548458 3.479454 3.460330 39 H 10.586255 4.280493 4.531533 4.634459 3.523969 40 H 13.948057 4.507657 6.147580 4.685769 6.519229 41 H 13.070471 5.763178 6.599792 6.178896 5.576896 42 H 11.859120 4.820273 3.650585 2.566057 6.773649 43 H 6.636639 5.171597 4.579684 5.187704 5.970752 44 H 11.177795 6.963481 4.775255 5.201174 7.147458 45 H 4.583736 6.847430 5.938625 6.995419 6.685185 46 H 4.601399 5.584642 4.352221 5.878025 3.861268 47 H 2.673497 8.961307 7.700049 9.032486 8.179521 48 H 2.675989 8.056791 6.575576 8.219501 6.105418 36 37 38 39 40 36 H 0.000000 37 H 1.772616 0.000000 38 H 3.979766 4.810155 0.000000 39 H 3.104518 4.665134 2.477855 0.000000 40 H 5.052978 6.233822 6.074441 4.948329 0.000000 41 H 4.505525 6.273693 4.823056 2.498849 4.293150 42 H 6.322682 7.104519 4.546380 5.302296 4.363323 43 H 6.869803 5.695713 6.590623 8.326220 9.291826 44 H 7.246176 8.353319 3.745592 4.691070 6.924445 45 H 7.992097 6.715241 7.470250 9.344545 11.171990 46 H 5.559818 4.983687 4.296828 6.040577 9.490229 47 H 9.724681 8.513206 8.821626 10.794420 13.279780 48 H 7.863836 7.239544 6.379729 8.120463 11.920865 41 42 43 44 45 41 H 0.000000 42 H 6.104897 0.000000 43 H 10.456639 7.485911 0.000000 44 H 5.728414 4.167525 9.246805 0.000000 45 H 11.679777 9.270536 2.298598 10.246014 0.000000 46 H 8.520318 7.928146 4.775180 7.461195 4.294085 47 H 13.243412 11.173049 4.723937 11.436075 2.454737 48 H 10.578530 10.109879 6.326375 9.044311 4.952985 46 47 48 46 H 0.000000 47 H 4.954816 0.000000 48 H 2.479489 4.297703 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820951 0.0622014 0.0595329 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9675334625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.9091528875 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.000030 0.000090 -0.000019 Rot= 1.000000 0.000057 0.000006 0.000002 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1795.86155639 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010347 0.000011372 0.000006915 2 9 0.000002166 0.000000842 -0.000013307 3 9 0.000000542 -0.000000436 0.000000515 4 8 0.000015827 -0.000014710 0.000006336 5 7 0.000018665 -0.000003413 -0.000021469 6 7 0.000015591 -0.000003503 0.000002629 7 7 -0.000022923 0.000018636 -0.000023776 8 7 0.000007684 -0.000011671 -0.000001026 9 7 -0.000001920 0.000009377 0.000002394 10 6 -0.000054131 0.000018595 -0.000002990 11 6 -0.000028406 0.000043774 0.000012531 12 6 0.000019219 -0.000043703 0.000005872 13 6 0.000032449 0.000000919 0.000010225 14 6 0.000003174 0.000024395 0.000000432 15 6 0.000011023 -0.000017766 -0.000007060 16 6 0.000001014 0.000000191 0.000016595 17 6 0.000006946 -0.000000241 -0.000003739 18 6 -0.000019342 0.000008442 -0.000003457 19 6 0.000000285 -0.000000375 -0.000004908 20 6 -0.000006457 -0.000002403 -0.000001897 21 6 -0.000010355 -0.000007342 0.000004176 22 6 -0.000000117 -0.000012143 -0.000011852 23 6 0.000000813 -0.000001639 0.000003026 24 6 0.000003095 0.000003024 -0.000005033 25 6 0.000002584 0.000001205 0.000016653 26 6 -0.000002300 -0.000003902 0.000000394 27 6 0.000003177 -0.000002173 0.000003610 28 6 -0.000001360 0.000001368 -0.000000270 29 6 -0.000003453 -0.000000626 0.000001240 30 6 0.000001620 0.000009286 0.000001335 31 6 0.000002804 -0.000021013 -0.000003505 32 1 -0.000002243 -0.000007809 0.000005932 33 1 0.000009695 -0.000007313 0.000000934 34 1 -0.000012656 0.000006383 -0.000004609 35 1 0.000002723 -0.000007471 0.000003351 36 1 0.000001560 -0.000009227 0.000000024 37 1 0.000004278 -0.000007476 -0.000003371 38 1 -0.000009453 0.000011188 0.000000351 39 1 -0.000000282 0.000003144 -0.000000865 40 1 0.000000070 0.000001074 -0.000000063 41 1 0.000005112 0.000001083 -0.000000789 42 1 -0.000001996 0.000011350 0.000004126 43 1 -0.000007748 0.000001548 0.000007061 44 1 0.000002683 -0.000000994 -0.000004636 45 1 0.000000395 0.000000030 0.000001219 46 1 0.000000089 0.000000455 -0.000000630 47 1 -0.000000267 -0.000000281 0.000001603 48 1 -0.000000221 -0.000000050 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054131 RMS 0.000011208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042644 RMS 0.000007135 Search for a local minimum. Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.13D-07 DEPred=-1.18D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 6.38D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00104 0.00250 0.00294 0.00335 0.00403 Eigenvalues --- 0.00715 0.00924 0.01217 0.01303 0.01487 Eigenvalues --- 0.01575 0.01755 0.01859 0.02017 0.02044 Eigenvalues --- 0.02107 0.02118 0.02135 0.02148 0.02156 Eigenvalues --- 0.02161 0.02167 0.02174 0.02187 0.02194 Eigenvalues --- 0.02228 0.02238 0.02281 0.02285 0.02293 Eigenvalues --- 0.02419 0.02460 0.02499 0.02931 0.03040 Eigenvalues --- 0.03950 0.04052 0.04605 0.04804 0.05029 Eigenvalues --- 0.05398 0.05573 0.05675 0.05730 0.05971 Eigenvalues --- 0.06876 0.07049 0.08253 0.09491 0.12993 Eigenvalues --- 0.15905 0.15933 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16018 0.16036 0.16224 0.16418 0.17034 Eigenvalues --- 0.18230 0.18846 0.21666 0.22036 0.22418 Eigenvalues --- 0.22960 0.23162 0.23302 0.23528 0.23945 Eigenvalues --- 0.24011 0.24422 0.24731 0.24871 0.24946 Eigenvalues --- 0.25003 0.25021 0.25070 0.25373 0.25646 Eigenvalues --- 0.26654 0.27708 0.28212 0.28550 0.30244 Eigenvalues --- 0.31057 0.32105 0.32685 0.34372 0.34634 Eigenvalues --- 0.34679 0.34806 0.35025 0.35259 0.35599 Eigenvalues --- 0.35612 0.35630 0.35653 0.35740 0.35769 Eigenvalues --- 0.35851 0.35973 0.36112 0.36126 0.36235 Eigenvalues --- 0.36647 0.40335 0.41073 0.41416 0.42131 Eigenvalues --- 0.43001 0.43964 0.45051 0.45144 0.45200 Eigenvalues --- 0.46392 0.46943 0.47166 0.47386 0.47570 Eigenvalues --- 0.47940 0.48194 0.48535 0.49164 0.50679 Eigenvalues --- 0.51831 0.53239 0.54131 0.54891 0.57666 Eigenvalues --- 0.61245 0.65824 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.48410982D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.37210 0.03083 -0.54119 0.09628 -0.03621 RFO-DIIS coefs: 0.05492 0.02327 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00113920 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33713 0.00000 -0.00004 0.00002 -0.00001 3.33712 R2 3.26256 -0.00001 0.00000 -0.00003 -0.00002 3.26253 R3 2.58372 -0.00001 0.00001 -0.00002 -0.00001 2.58371 R4 2.55212 -0.00000 -0.00000 0.00000 -0.00000 2.55212 R5 2.67276 -0.00000 -0.00004 0.00001 -0.00002 2.67274 R6 1.83939 0.00001 0.00004 -0.00000 0.00004 1.83943 R7 2.57006 0.00002 -0.00001 0.00002 0.00002 2.57007 R8 2.74798 0.00001 0.00003 0.00002 0.00005 2.74803 R9 2.54832 0.00001 -0.00002 0.00002 0.00000 2.54832 R10 2.44463 0.00000 0.00003 -0.00000 0.00002 2.44465 R11 2.61108 -0.00001 0.00002 -0.00003 -0.00001 2.61107 R12 2.50434 -0.00001 0.00002 -0.00002 0.00000 2.50434 R13 2.49920 -0.00001 0.00002 -0.00002 0.00000 2.49921 R14 2.56558 -0.00001 -0.00004 0.00000 -0.00004 2.56554 R15 2.18439 0.00000 0.00000 -0.00000 0.00000 2.18439 R16 2.96295 -0.00002 0.00003 -0.00006 -0.00003 2.96292 R17 2.93487 -0.00004 0.00013 -0.00015 -0.00001 2.93485 R18 2.90841 -0.00004 0.00002 -0.00010 -0.00008 2.90833 R19 2.90364 0.00000 -0.00009 0.00004 -0.00004 2.90360 R20 2.84826 0.00001 0.00004 -0.00000 0.00004 2.84829 R21 2.06425 0.00001 0.00002 0.00001 0.00002 2.06428 R22 2.05986 0.00001 0.00001 0.00001 0.00002 2.05988 R23 2.05475 -0.00000 0.00001 -0.00001 -0.00000 2.05475 R24 2.63353 -0.00000 -0.00002 0.00000 -0.00002 2.63351 R25 2.64127 0.00000 -0.00003 0.00002 -0.00001 2.64126 R26 2.05745 -0.00000 -0.00001 0.00001 -0.00001 2.05744 R27 2.06301 -0.00000 -0.00001 0.00000 -0.00000 2.06300 R28 2.06335 0.00001 -0.00000 0.00001 0.00001 2.06336 R29 2.61571 -0.00000 0.00001 -0.00000 0.00000 2.61572 R30 2.63107 0.00000 -0.00000 0.00000 -0.00000 2.63107 R31 2.04356 0.00000 0.00003 -0.00002 0.00001 2.04357 R32 2.59403 -0.00000 -0.00003 0.00001 -0.00002 2.59401 R33 2.78280 0.00000 0.00001 -0.00000 0.00001 2.78280 R34 2.61898 0.00000 0.00001 -0.00000 0.00000 2.61898 R35 2.04337 -0.00000 0.00000 -0.00000 0.00000 2.04338 R36 2.61716 0.00000 0.00002 -0.00000 0.00001 2.61717 R37 2.04483 -0.00000 0.00000 -0.00000 0.00000 2.04483 R38 2.03929 0.00000 0.00000 0.00000 0.00000 2.03929 R39 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 R40 2.65288 -0.00000 -0.00001 -0.00000 -0.00001 2.65287 R41 2.65279 -0.00000 0.00000 -0.00001 -0.00000 2.65279 R42 2.03915 0.00000 -0.00000 0.00000 0.00000 2.03915 R43 2.61932 -0.00000 0.00000 0.00000 0.00001 2.61932 R44 2.04703 0.00000 0.00001 0.00000 0.00001 2.04704 R45 2.62160 -0.00000 -0.00001 0.00000 -0.00001 2.62159 R46 2.04496 0.00000 0.00000 0.00000 0.00000 2.04496 R47 2.65188 0.00000 -0.00001 0.00000 -0.00000 2.65187 R48 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R49 2.64970 0.00000 0.00001 0.00000 0.00001 2.64971 R50 2.04677 0.00000 0.00000 0.00000 0.00000 2.04677 R51 2.70126 -0.00000 0.00001 -0.00001 0.00000 2.70127 A1 1.55336 -0.00000 0.00001 -0.00002 -0.00001 1.55335 A2 1.88803 -0.00001 -0.00006 -0.00004 -0.00011 1.88792 A3 2.09798 0.00004 0.00003 0.00011 0.00014 2.09813 A4 1.90627 -0.00001 0.00001 -0.00003 -0.00001 1.90625 A5 2.27401 -0.00003 0.00000 -0.00009 -0.00008 2.27392 A6 1.96676 -0.00000 -0.00004 -0.00000 -0.00004 1.96672 A7 1.79353 -0.00000 -0.00001 0.00001 0.00001 1.79354 A8 1.79673 0.00001 0.00001 0.00001 0.00002 1.79675 A9 1.87163 0.00001 -0.00007 0.00001 -0.00006 1.87158 A10 1.89910 -0.00000 -0.00011 0.00004 -0.00006 1.89904 A11 1.93171 -0.00000 0.00004 0.00004 0.00008 1.93179 A12 1.92646 -0.00002 0.00011 -0.00012 -0.00001 1.92644 A13 1.90678 -0.00000 -0.00000 -0.00003 -0.00003 1.90674 A14 1.92746 0.00002 0.00002 0.00005 0.00008 1.92754 A15 1.94280 0.00000 -0.00003 0.00001 -0.00002 1.94278 A16 1.95394 0.00001 -0.00001 0.00007 0.00006 1.95400 A17 1.85662 -0.00000 -0.00001 0.00004 0.00003 1.85664 A18 1.92901 -0.00002 0.00004 -0.00014 -0.00010 1.92891 A19 1.90255 0.00000 0.00002 0.00001 0.00003 1.90258 A20 1.87562 0.00000 -0.00000 0.00001 0.00000 1.87562 A21 1.94081 -0.00001 0.00001 -0.00002 -0.00001 1.94080 A22 1.89615 0.00001 0.00008 0.00006 0.00014 1.89629 A23 1.88034 -0.00001 -0.00006 -0.00007 -0.00013 1.88020 A24 1.89186 -0.00001 -0.00018 0.00007 -0.00011 1.89175 A25 1.94699 0.00001 0.00012 -0.00005 0.00007 1.94706 A26 1.90695 0.00000 0.00004 0.00002 0.00005 1.90700 A27 2.14639 -0.00000 0.00001 -0.00002 -0.00002 2.14637 A28 2.11026 -0.00000 -0.00003 0.00002 -0.00001 2.11026 A29 2.02652 0.00001 0.00002 -0.00000 0.00002 2.02655 A30 1.92039 0.00000 0.00009 -0.00002 0.00006 1.92046 A31 1.92911 0.00001 -0.00003 0.00006 0.00003 1.92914 A32 1.91809 0.00000 -0.00004 0.00002 -0.00002 1.91808 A33 1.90213 -0.00000 -0.00001 0.00003 0.00002 1.90214 A34 1.89917 -0.00001 0.00000 -0.00006 -0.00006 1.89911 A35 1.89444 -0.00001 -0.00000 -0.00004 -0.00004 1.89440 A36 1.98060 0.00000 0.00002 0.00000 0.00002 1.98062 A37 2.11019 -0.00000 0.00006 -0.00003 0.00003 2.11022 A38 2.19234 0.00000 -0.00008 0.00003 -0.00005 2.19229 A39 2.08246 -0.00001 -0.00001 -0.00001 -0.00002 2.08244 A40 2.03576 0.00001 0.00002 0.00002 0.00003 2.03579 A41 2.16495 -0.00000 -0.00000 -0.00001 -0.00001 2.16495 A42 2.13214 -0.00000 -0.00001 -0.00000 -0.00001 2.13213 A43 2.05898 0.00000 0.00005 -0.00001 0.00004 2.05902 A44 2.09204 0.00000 -0.00004 0.00001 -0.00003 2.09201 A45 1.99636 0.00000 0.00002 -0.00000 0.00002 1.99638 A46 2.07684 0.00000 0.00001 0.00001 0.00002 2.07686 A47 2.20990 -0.00001 -0.00003 -0.00001 -0.00004 2.20986 A48 2.04386 0.00000 -0.00002 0.00001 -0.00001 2.04386 A49 2.11481 -0.00000 0.00000 -0.00000 -0.00000 2.11481 A50 2.12451 -0.00000 0.00002 -0.00001 0.00001 2.12451 A51 2.06781 -0.00000 -0.00001 0.00000 -0.00001 2.06781 A52 2.12340 -0.00000 0.00002 -0.00003 -0.00001 2.12339 A53 2.09198 0.00001 -0.00002 0.00003 0.00001 2.09199 A54 1.92725 -0.00000 -0.00001 0.00001 -0.00000 1.92725 A55 2.14325 0.00001 -0.00000 0.00004 0.00004 2.14329 A56 2.21268 -0.00001 0.00001 -0.00005 -0.00004 2.21264 A57 1.92765 0.00000 -0.00001 0.00002 0.00001 1.92766 A58 2.10822 -0.00001 0.00007 -0.00007 -0.00000 2.10822 A59 2.24729 0.00001 -0.00006 0.00005 -0.00000 2.24728 A60 2.06754 -0.00000 0.00001 -0.00001 0.00000 2.06754 A61 2.08458 0.00000 -0.00002 0.00001 -0.00001 2.08457 A62 2.13107 0.00000 0.00001 -0.00000 0.00001 2.13107 A63 2.12539 -0.00001 -0.00001 -0.00002 -0.00003 2.12536 A64 2.08755 0.00000 -0.00000 0.00002 0.00002 2.08757 A65 2.07024 0.00000 0.00001 0.00000 0.00001 2.07026 A66 2.00088 0.00000 -0.00000 -0.00000 -0.00000 2.00087 A67 2.12560 -0.00001 0.00001 -0.00002 -0.00001 2.12558 A68 2.15670 0.00000 -0.00001 0.00003 0.00002 2.15671 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00001 2.11127 A70 2.09886 0.00000 -0.00002 0.00001 -0.00002 2.09884 A71 2.07296 -0.00000 0.00003 -0.00000 0.00003 2.07299 A72 2.10840 0.00000 -0.00001 0.00000 -0.00001 2.10840 A73 2.07437 0.00000 -0.00000 0.00001 0.00000 2.07438 A74 2.10041 -0.00000 0.00001 -0.00001 0.00000 2.10041 A75 2.09399 0.00000 -0.00001 0.00000 -0.00000 2.09399 A76 2.10048 -0.00000 0.00001 -0.00001 -0.00000 2.10048 A77 2.08869 0.00000 0.00000 0.00000 0.00000 2.08870 A78 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A79 2.09861 -0.00000 0.00001 -0.00000 0.00000 2.09861 A80 2.08822 0.00000 -0.00001 0.00000 -0.00000 2.08822 A81 2.08606 -0.00000 0.00001 -0.00000 0.00000 2.08606 A82 2.09679 0.00000 -0.00000 0.00000 0.00000 2.09679 A83 2.10034 0.00000 -0.00000 0.00000 -0.00000 2.10033 A84 3.14022 0.00000 0.00006 -0.00004 0.00002 3.14024 A85 3.14122 -0.00002 0.00005 -0.00060 -0.00055 3.14067 D1 0.00787 -0.00000 0.00014 -0.00012 0.00002 0.00790 D2 -3.12270 -0.00000 0.00007 -0.00012 -0.00005 -3.12275 D3 -0.00810 0.00000 -0.00016 0.00017 0.00001 -0.00809 D4 3.12599 -0.00000 -0.00005 -0.00004 -0.00009 3.12590 D5 -2.78913 0.00000 -0.00116 0.00018 -0.00098 -2.79011 D6 -0.70528 -0.00001 -0.00113 0.00006 -0.00107 -0.70635 D7 1.41567 0.00000 -0.00114 0.00018 -0.00096 1.41471 D8 3.05607 0.00000 0.00038 -0.00006 0.00032 3.05639 D9 0.01039 0.00000 -0.00009 -0.00004 -0.00013 0.01027 D10 -1.04038 0.00001 0.00058 0.00023 0.00081 -1.03957 D11 1.04030 0.00000 0.00041 0.00034 0.00075 1.04106 D12 3.10423 0.00001 0.00046 0.00036 0.00082 3.10505 D13 1.98237 0.00001 0.00117 0.00021 0.00138 1.98375 D14 -2.22013 0.00000 0.00100 0.00032 0.00132 -2.21881 D15 -0.15620 0.00001 0.00105 0.00033 0.00139 -0.15482 D16 -0.01545 -0.00000 0.00011 0.00004 0.00016 -0.01529 D17 3.12938 0.00000 0.00009 0.00007 0.00016 3.12954 D18 -3.04831 -0.00000 -0.00043 0.00006 -0.00037 -3.04869 D19 0.09651 0.00000 -0.00045 0.00008 -0.00037 0.09614 D20 -0.00531 0.00000 -0.00007 0.00003 -0.00005 -0.00536 D21 3.12465 0.00000 0.00000 0.00003 0.00003 3.12468 D22 -0.00118 0.00000 -0.00006 0.00011 0.00005 -0.00113 D23 -3.12946 -0.00000 0.00008 -0.00006 0.00002 -3.12944 D24 -0.00232 -0.00000 0.00005 0.00002 0.00006 -0.00226 D25 3.13364 0.00000 0.00007 0.00002 0.00009 3.13374 D26 0.01303 -0.00000 -0.00008 -0.00003 -0.00011 0.01293 D27 -3.13195 -0.00001 -0.00006 -0.00006 -0.00011 -3.13207 D28 -0.00660 0.00000 0.00002 0.00001 0.00002 -0.00657 D29 3.14074 -0.00000 -0.00001 0.00001 -0.00001 3.14073 D30 -0.88449 0.00000 -0.00036 0.00010 -0.00027 -0.88476 D31 1.28435 -0.00001 -0.00035 -0.00002 -0.00037 1.28398 D32 -2.95487 -0.00000 -0.00037 0.00005 -0.00031 -2.95518 D33 -2.95069 0.00001 -0.00026 0.00011 -0.00015 -2.95084 D34 -0.78185 -0.00000 -0.00024 -0.00001 -0.00025 -0.78210 D35 1.26212 0.00001 -0.00026 0.00006 -0.00020 1.26192 D36 1.20987 0.00000 -0.00036 0.00014 -0.00022 1.20966 D37 -2.90447 -0.00001 -0.00034 0.00002 -0.00032 -2.90479 D38 -0.86050 -0.00000 -0.00036 0.00010 -0.00026 -0.86076 D39 1.22111 0.00001 0.00032 -0.00003 0.00029 1.22140 D40 -0.86214 0.00000 0.00033 -0.00014 0.00020 -0.86194 D41 -2.96246 -0.00000 0.00033 -0.00017 0.00016 -2.96230 D42 -3.01275 0.00001 0.00024 -0.00006 0.00018 -3.01258 D43 1.18718 0.00000 0.00025 -0.00017 0.00008 1.18727 D44 -0.91314 -0.00000 0.00025 -0.00020 0.00005 -0.91309 D45 -0.90243 0.00000 0.00033 -0.00015 0.00018 -0.90225 D46 -2.98568 -0.00000 0.00034 -0.00025 0.00009 -2.98559 D47 1.19718 -0.00001 0.00034 -0.00029 0.00005 1.19724 D48 -3.06114 -0.00000 0.00038 -0.00029 0.00009 -3.06105 D49 0.08575 -0.00000 0.00040 -0.00020 0.00020 0.08595 D50 1.16502 -0.00001 0.00044 -0.00032 0.00013 1.16515 D51 -1.97127 -0.00001 0.00046 -0.00022 0.00024 -1.97103 D52 -0.95699 0.00000 0.00029 -0.00017 0.00012 -0.95687 D53 2.18990 0.00000 0.00031 -0.00008 0.00023 2.19013 D54 1.11717 0.00000 -0.00003 -0.00013 -0.00016 1.11702 D55 -0.98446 -0.00000 -0.00004 -0.00020 -0.00024 -0.98470 D56 -3.07504 0.00000 0.00000 -0.00020 -0.00020 -3.07525 D57 -1.06568 -0.00000 -0.00001 -0.00013 -0.00015 -1.06582 D58 3.11588 -0.00001 -0.00003 -0.00020 -0.00023 3.11565 D59 1.02529 -0.00001 0.00001 -0.00020 -0.00019 1.02510 D60 -3.12340 0.00001 -0.00004 -0.00007 -0.00012 -3.12351 D61 1.05816 0.00000 -0.00006 -0.00014 -0.00020 1.05796 D62 -1.03243 0.00000 -0.00002 -0.00014 -0.00016 -1.03259 D63 1.85052 -0.00000 -0.00075 -0.00004 -0.00079 1.84973 D64 -1.27863 -0.00000 -0.00083 -0.00004 -0.00088 -1.27951 D65 -2.25615 -0.00000 -0.00077 -0.00007 -0.00085 -2.25699 D66 0.89788 -0.00000 -0.00085 -0.00008 -0.00093 0.89695 D67 -0.18199 -0.00001 -0.00073 -0.00013 -0.00086 -0.18285 D68 2.97204 -0.00001 -0.00081 -0.00014 -0.00095 2.97109 D69 0.00452 0.00000 -0.00003 0.00009 0.00006 0.00458 D70 3.14133 0.00000 -0.00002 0.00013 0.00011 3.14144 D71 3.14105 -0.00000 -0.00005 0.00000 -0.00004 3.14100 D72 -0.00533 0.00000 -0.00004 0.00004 0.00001 -0.00532 D73 3.14076 -0.00000 0.00002 -0.00014 -0.00012 3.14064 D74 0.00711 -0.00000 0.00003 -0.00013 -0.00010 0.00701 D75 0.00412 -0.00000 0.00003 -0.00005 -0.00002 0.00410 D76 -3.12953 -0.00000 0.00005 -0.00005 0.00000 -3.12952 D77 3.13959 0.00000 0.00002 0.00004 0.00006 3.13965 D78 0.00038 0.00000 0.00001 0.00003 0.00004 0.00042 D79 0.00267 -0.00000 0.00001 0.00000 0.00001 0.00268 D80 -3.13655 -0.00000 0.00000 -0.00001 -0.00000 -3.13656 D81 -0.00045 0.00000 -0.00000 0.00002 0.00001 -0.00043 D82 3.14105 0.00000 0.00002 0.00000 0.00002 3.14107 D83 3.13305 0.00000 -0.00002 0.00001 -0.00001 3.13305 D84 -0.00863 0.00000 -0.00000 -0.00000 -0.00000 -0.00863 D85 0.00712 -0.00000 0.00016 -0.00019 -0.00003 0.00709 D86 -3.12620 0.00000 0.00004 0.00004 0.00007 -3.12613 D87 3.13420 -0.00000 0.00001 -0.00001 0.00000 3.13421 D88 0.00088 0.00000 -0.00011 0.00022 0.00011 0.00099 D89 -2.95113 0.00000 0.00090 0.00013 0.00103 -2.95010 D90 0.19397 0.00000 0.00090 0.00009 0.00099 0.19496 D91 0.20558 0.00000 0.00105 -0.00007 0.00099 0.20656 D92 -2.93251 -0.00000 0.00105 -0.00010 0.00095 -2.93156 D93 -3.14099 -0.00000 0.00003 -0.00001 0.00001 -3.14098 D94 0.00143 -0.00000 0.00003 -0.00004 -0.00002 0.00141 D95 -0.00179 0.00000 0.00003 -0.00000 0.00003 -0.00176 D96 3.14063 -0.00000 0.00003 -0.00003 0.00000 3.14063 D97 3.13995 0.00000 -0.00003 0.00000 -0.00003 3.13993 D98 -0.00248 0.00000 -0.00003 0.00003 0.00000 -0.00247 D99 -0.00155 0.00000 -0.00005 0.00002 -0.00003 -0.00158 D100 3.13921 0.00000 -0.00005 0.00005 -0.00000 3.13920 D101 -3.12877 -0.00000 0.00005 -0.00003 0.00002 -3.12874 D102 0.02718 -0.00000 0.00010 -0.00003 0.00007 0.02725 D103 0.00935 0.00000 0.00006 0.00001 0.00006 0.00941 D104 -3.11789 0.00000 0.00010 0.00000 0.00011 -3.11778 D105 3.12992 0.00000 -0.00005 0.00003 -0.00002 3.12990 D106 -0.01049 0.00000 -0.00006 0.00004 -0.00002 -0.01051 D107 -0.00828 -0.00000 -0.00005 -0.00000 -0.00005 -0.00833 D108 3.13450 0.00000 -0.00006 0.00000 -0.00006 3.13444 D109 -0.00419 -0.00000 -0.00002 -0.00001 -0.00003 -0.00423 D110 -3.13862 0.00000 0.00001 0.00000 0.00001 -3.13861 D111 3.12325 -0.00000 -0.00007 -0.00001 -0.00008 3.12317 D112 -0.01118 0.00000 -0.00004 0.00000 -0.00004 -0.01121 D113 0.00208 0.00000 0.00001 0.00001 0.00002 0.00210 D114 -3.13856 -0.00000 0.00001 -0.00000 0.00001 -3.13855 D115 -3.14072 0.00000 0.00003 0.00000 0.00003 -3.14069 D116 0.00183 -0.00000 0.00002 -0.00001 0.00002 0.00185 D117 -0.00218 0.00000 -0.00001 0.00002 0.00000 -0.00218 D118 -3.14097 0.00000 -0.00000 0.00004 0.00004 -3.14093 D119 3.13230 0.00000 -0.00005 0.00000 -0.00004 3.13225 D120 -0.00649 0.00000 -0.00004 0.00003 -0.00000 -0.00649 D121 0.00323 -0.00000 0.00002 -0.00001 0.00001 0.00324 D122 -3.14118 -0.00000 0.00001 -0.00004 -0.00003 -3.14121 D123 -3.13931 -0.00000 0.00002 -0.00001 0.00002 -3.13930 D124 -0.00053 -0.00000 0.00001 -0.00004 -0.00002 -0.00056 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005450 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-6.813426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712306 -1.636181 2.590493 2 9 0 -3.538716 -1.004918 1.781205 3 9 0 -7.035802 -1.022478 -1.347733 4 8 0 -0.848531 0.259408 -1.305017 5 7 0 -2.109642 2.025041 0.721220 6 7 0 1.559981 -1.075780 0.228302 7 7 0 -1.839219 2.762531 -0.389026 8 7 0 -3.615265 3.620415 0.710712 9 7 0 8.671703 0.929053 -1.635810 10 6 0 -1.532161 -0.220719 -0.163735 11 6 0 -0.879213 -1.591823 0.226239 12 6 0 -1.363804 0.805838 0.989446 13 6 0 -3.023384 -0.439297 -0.475285 14 6 0 -0.790992 -2.532974 -0.985098 15 6 0 0.478784 -1.410825 0.854642 16 6 0 -3.952584 -0.818930 0.491450 17 6 0 -3.518650 -0.268603 -1.771095 18 6 0 2.650561 -0.965116 1.069455 19 6 0 -5.297843 -1.021296 0.235966 20 6 0 -4.862096 -0.460455 -2.082312 21 6 0 -3.179078 2.549871 1.353164 22 6 0 2.377526 -1.227455 2.388893 23 6 0 -5.728239 -0.833060 -1.067896 24 6 0 3.952387 -0.574419 0.502758 25 6 0 -2.768845 3.706097 -0.347298 26 6 0 5.139088 -0.661918 1.247639 27 6 0 4.019673 -0.096399 -0.815426 28 6 0 6.353441 -0.275335 0.702538 29 6 0 5.230921 0.291541 -1.369454 30 6 0 6.409166 0.207240 -0.614009 31 6 0 7.659788 0.606091 -1.179858 32 1 0 -1.531513 -2.040648 0.978789 33 1 0 -0.306339 1.055923 1.075557 34 1 0 -1.715679 0.404051 1.936563 35 1 0 -0.129291 -2.109609 -1.738948 36 1 0 -1.778694 -2.685048 -1.424548 37 1 0 -0.396164 -3.502432 -0.674492 38 1 0 -1.003503 1.218131 -1.370685 39 1 0 -2.821226 0.014809 -2.547452 40 1 0 -5.979620 -1.311414 1.023519 41 1 0 -5.236924 -0.325583 -3.088396 42 1 0 -3.589538 2.127039 2.257203 43 1 0 3.044834 -1.197147 3.235297 44 1 0 -2.830435 4.477037 -1.099801 45 1 0 5.121049 -1.047780 2.259670 46 1 0 3.108179 -0.033694 -1.395333 47 1 0 7.263261 -0.349662 1.285282 48 1 0 5.271945 0.661697 -2.386514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.373171 0.000000 3 F 8.713176 4.692566 0.000000 4 O 4.604831 4.284901 6.318812 0.000000 5 N 4.986193 3.513755 6.151016 2.968754 0.000000 6 N 2.571488 5.330407 8.739234 3.151939 4.829513 7 N 5.893766 4.668175 6.499991 2.843612 1.360024 8 N 7.063515 4.748212 6.123212 4.797327 2.193679 9 N 9.369848 12.826167 15.830893 9.549487 11.090274 10 C 3.824517 2.902416 5.686364 1.414354 2.481949 11 C 2.850368 3.136133 6.380058 2.402653 3.852359 12 C 3.582882 2.938701 6.401306 2.414260 1.454192 13 C 4.978645 2.382696 4.147381 2.430355 2.887822 14 C 3.981079 4.187765 6.435119 2.811237 5.042407 15 C 1.765927 4.142895 7.840298 3.035715 4.303827 16 C 5.180258 1.367240 3.595867 3.745030 3.396675 17 C 6.228540 3.627864 3.621867 2.761442 3.668480 18 C 2.553569 6.230194 9.983572 4.402411 5.632214 19 C 6.484117 2.341486 2.351299 4.879673 4.436245 20 C 7.368269 4.120016 2.362303 4.151035 4.649031 21 C 5.847810 3.598484 5.910232 4.212315 1.348515 22 C 1.726458 5.951531 10.129913 5.124761 5.787447 23 C 7.450464 3.597349 1.350522 5.006122 4.946102 24 C 3.998012 7.611595 11.151923 5.197320 6.599478 25 C 7.020609 5.226556 6.447264 4.060110 2.098149 26 C 4.727457 8.700955 12.453671 6.573924 7.748610 27 C 4.990981 8.043453 11.106957 4.905681 6.665605 28 C 6.102350 9.977504 13.565901 7.495641 8.770168 29 C 6.309927 9.408187 12.336921 6.079879 7.826865 30 C 6.791263 10.303724 13.521011 7.290705 8.812339 31 C 8.216498 11.694859 14.786507 8.516299 10.053321 32 H 2.792115 2.396971 6.061895 3.312475 4.114657 33 H 3.252705 3.897854 7.448340 2.568179 2.077655 34 H 3.238098 2.309284 6.412901 3.358676 2.063946 35 H 4.435818 5.023545 7.002486 2.513532 5.202841 36 H 4.840016 4.024595 5.514275 3.090196 5.186404 37 H 3.920679 4.705704 7.119566 3.841046 5.952897 38 H 5.175135 4.615588 6.435020 0.973386 2.500142 39 H 6.450588 4.504653 4.503104 2.344141 3.902769 40 H 6.880607 2.574109 2.611866 5.849584 5.118598 41 H 8.328312 5.201771 2.598371 4.772908 5.460633 42 H 5.725274 3.168330 5.898454 4.867297 2.135354 43 H 2.459514 6.744958 11.074922 6.155834 6.578123 44 H 7.971242 6.233272 6.927571 4.664595 3.138143 45 H 4.460121 8.673079 12.680814 7.074717 8.005745 46 H 4.918840 7.430672 10.192170 3.968580 5.995319 47 H 6.802479 10.833190 14.555022 8.537083 9.685488 48 H 7.130298 9.888136 12.465799 6.228298 8.124318 6 7 8 9 10 6 N 0.000000 7 N 5.164135 0.000000 8 N 7.005008 2.258257 0.000000 9 N 7.620424 10.742234 12.795279 0.000000 10 C 3.232052 3.007461 4.456264 10.373418 0.000000 11 C 2.493185 4.501173 5.906616 10.051966 1.567911 12 C 3.559262 2.440256 3.615053 10.373935 1.553058 13 C 4.680532 3.414878 4.270617 11.831917 1.539021 14 C 3.020402 5.431064 6.979720 10.097111 2.563297 15 C 1.293655 4.933229 6.488091 8.877009 2.548988 16 C 5.524815 4.250695 4.457537 12.921040 2.577900 17 C 5.517392 3.730735 4.614452 12.249791 2.555786 18 C 1.381720 6.015035 7.772796 6.867349 4.423804 19 C 6.858044 5.164304 4.960033 14.228690 3.870536 20 C 6.852782 4.732086 5.099909 13.612266 3.850569 21 C 6.072012 2.208092 1.322523 12.328909 3.562231 22 C 2.315068 6.435663 7.888705 7.775951 4.776513 23 C 7.406563 5.339814 5.240376 14.518467 4.335843 24 C 2.459735 6.743383 8.655012 5.394983 5.536206 25 C 6.475831 1.325240 1.357628 11.843072 4.121040 26 C 3.744374 7.943696 9.760397 4.829579 6.833169 27 C 2.845811 6.533140 8.627634 4.833835 5.591334 28 C 4.882917 8.805670 10.702898 3.506103 7.933229 29 C 4.230626 7.553405 9.677990 3.509465 6.888791 30 C 5.086278 8.638055 10.672107 2.585375 7.965587 31 C 6.482226 9.772757 11.823164 1.155928 9.284828 32 H 3.324385 5.003612 6.038337 10.943530 2.148837 33 H 2.957219 2.721625 4.202229 9.379383 2.160625 34 H 3.979698 3.314522 3.931429 10.997052 2.198924 35 H 2.791508 5.337031 7.140450 9.311369 2.831475 36 H 4.058128 5.545457 6.905881 11.059708 2.779091 37 H 3.245024 6.435345 7.938283 10.138461 3.510128 38 H 3.793447 2.011777 4.113937 9.683154 1.951025 39 H 5.299921 3.629479 4.924076 11.565221 2.720160 40 H 7.585082 5.977895 5.478226 15.058319 4.730653 41 H 7.600079 5.326110 5.712609 14.040442 4.721220 42 H 6.394688 3.235737 2.149993 12.920090 3.950406 43 H 3.355821 7.257324 8.598799 7.740159 5.784091 44 H 7.202318 2.104100 2.151212 12.048845 4.962927 45 H 4.099811 8.365369 10.025692 5.629366 7.128964 46 H 2.473672 5.771333 7.936790 5.651328 4.804640 47 H 5.845670 9.764435 11.594566 3.485914 8.914915 48 H 4.861560 7.679331 9.865562 3.491903 7.212161 11 12 13 14 15 11 C 0.000000 12 C 2.562439 0.000000 13 C 2.533362 2.539686 0.000000 14 C 1.536517 3.921046 3.102736 0.000000 15 C 1.507251 2.885636 3.870110 2.501238 0.000000 16 C 3.180143 3.096717 1.393596 3.887648 4.485451 17 C 3.564671 3.663110 1.397694 3.631155 4.917178 18 C 3.682808 4.388371 5.903927 4.303911 2.227424 19 C 4.455321 4.402592 2.453113 4.907940 5.822706 20 C 4.740544 4.824649 2.442098 4.698202 6.168784 21 C 4.869596 2.543454 3.507505 6.083234 5.414387 22 C 3.926345 4.482218 6.163971 4.809127 2.448014 23 C 5.075781 5.095776 2.796869 5.222353 6.523579 24 C 4.945294 5.513969 7.045297 5.343154 3.590169 25 C 5.653990 3.488914 4.155173 6.576070 6.178563 26 C 6.174782 6.671475 8.345297 6.606952 4.736427 27 C 5.226896 5.749210 7.059598 5.395199 4.129738 28 C 7.366905 7.797892 9.451931 7.680363 5.985321 29 C 6.589919 7.022771 8.334699 6.662511 5.516109 30 C 7.554013 7.959174 9.455699 7.712895 6.320166 31 C 8.928744 9.282832 10.757296 9.017058 7.731362 32 H 1.092369 2.851443 2.627610 2.155831 2.110304 33 H 2.839028 1.090041 3.467438 4.166697 2.598089 34 H 2.758332 1.087327 2.870250 4.244674 3.046308 35 H 2.166206 4.179473 3.572473 1.088750 2.754045 36 H 2.174696 4.264480 2.737472 1.091695 3.451747 37 H 2.166813 4.718708 4.040391 1.091885 2.734703 38 H 3.234417 2.422812 2.762015 3.776855 3.749755 39 H 3.747805 3.906335 2.130952 3.613032 4.949418 40 H 5.169955 5.078354 3.427292 5.696368 6.461376 41 H 5.619592 5.736721 3.426520 5.390988 7.028130 42 H 5.029971 2.882130 3.791187 6.329305 5.570898 43 H 4.960680 5.337779 7.153043 5.857450 3.506820 44 H 6.511275 4.471426 4.959595 7.301557 7.031194 45 H 6.358771 6.863140 8.612899 6.905545 4.863799 46 H 4.577833 5.137180 6.213459 4.649541 3.724593 47 H 8.304482 8.709130 10.436603 8.648264 6.880454 48 H 7.052771 7.446546 8.583558 6.994933 6.146123 16 17 18 19 20 16 C 0.000000 17 C 2.368600 0.000000 18 C 6.630006 6.827373 0.000000 19 C 1.384177 2.785744 7.992182 0.000000 20 C 2.753174 1.392303 8.162617 2.424630 0.000000 21 C 3.562258 4.221386 6.813245 4.300062 4.867967 22 C 6.620987 7.279409 1.372693 7.974264 8.543541 23 C 2.363199 2.386500 8.648120 1.385904 1.384947 24 C 7.908759 7.815391 1.472597 9.264860 9.186440 25 C 4.751905 4.288082 7.293653 5.392983 4.975151 26 C 9.124416 9.177357 2.513254 10.492005 10.542905 27 C 8.110909 7.600610 2.486345 9.422152 8.979050 28 C 10.322509 10.177283 3.784409 11.684458 11.557592 29 C 9.435723 8.776678 3.766394 10.731067 10.146066 30 C 10.470956 10.006339 4.282007 11.801941 11.386091 31 C 11.818254 11.228184 5.711432 13.135948 12.599584 32 H 2.755300 3.827626 4.319112 3.971915 4.791673 33 H 4.141420 4.491853 3.581604 5.471276 5.746865 34 H 2.930491 4.177307 4.657310 4.213732 5.176743 35 H 4.610651 3.857213 4.113948 5.639029 5.023649 36 H 3.446627 2.997790 5.366238 4.231996 3.858605 37 H 4.605293 4.627105 4.331496 5.568790 5.583917 38 H 4.039089 2.949012 4.906428 5.102716 4.267646 39 H 3.348136 1.081413 6.631947 3.867113 2.146481 40 H 2.152792 3.867000 8.637247 1.081308 3.408691 41 H 3.835130 2.165870 8.939192 3.396927 1.082078 42 H 3.453754 4.687357 7.064771 4.112872 5.210175 43 H 7.525663 8.306954 2.213630 8.867196 9.557155 44 H 5.642566 4.842042 8.022718 6.172846 5.428793 45 H 9.247151 9.565490 2.743494 10.613642 10.902337 46 H 7.350573 6.641630 2.674349 8.619612 8.011201 47 H 11.253691 11.207034 4.658580 12.622737 12.584802 48 H 9.775830 8.861081 4.632699 11.019541 10.200517 21 22 23 24 25 21 C 0.000000 22 C 6.798292 0.000000 23 C 4.878932 8.820904 0.000000 24 C 7.832124 2.542469 9.810625 0.000000 25 C 2.096835 7.636217 5.466372 8.013761 0.000000 26 C 8.917320 3.041138 11.112596 1.403839 9.173809 27 C 7.970416 3.774069 9.778966 1.403795 7.795004 28 C 9.963635 4.422468 12.223440 2.427844 10.008499 29 C 9.123639 4.957256 11.020837 2.426873 8.757868 30 C 10.064398 5.227800 12.190358 2.809613 9.825936 31 C 11.299358 6.633262 13.465621 4.239059 10.911442 32 H 4.891574 4.234414 4.822830 5.696454 6.026157 33 H 3.249858 3.760558 6.128592 4.595961 3.887400 34 H 2.662036 4.429530 5.163124 5.927914 4.150745 35 H 6.369703 4.909318 5.781705 4.903279 6.536542 36 H 6.089428 5.825897 4.376752 6.404261 6.556493 37 H 6.963215 4.717330 5.975896 5.372995 7.596022 38 H 3.731756 5.616643 5.159670 5.593199 3.217720 39 H 4.665769 7.275833 3.370266 7.452033 4.297560 40 H 4.781341 8.468363 2.160099 9.972919 6.112579 41 H 5.677185 9.423053 2.140408 9.869232 5.464383 42 H 1.079144 6.846592 4.938878 8.201011 3.154423 43 H 7.504642 1.078247 9.778386 2.945880 8.406881 44 H 3.138877 8.475557 6.049414 8.607675 1.079074 45 H 9.091587 2.752436 11.350148 2.162541 9.573195 46 H 7.332029 4.034760 8.878541 2.146583 7.044418 47 H 10.837635 5.085163 13.211744 3.409508 10.943383 48 H 9.432400 5.895004 11.179315 3.408388 8.836350 26 27 28 29 30 26 C 0.000000 27 C 2.414361 0.000000 28 C 1.386086 2.789751 0.000000 29 C 2.786879 1.387288 2.423748 0.000000 30 C 2.415423 2.417115 1.403311 1.402164 0.000000 31 C 3.722165 3.725150 2.454968 2.456477 1.429448 32 H 6.816898 6.149388 8.084871 7.528869 8.405022 33 H 5.712553 4.859839 6.801769 6.101115 6.976597 34 H 6.971279 6.381077 8.191158 7.694001 8.518054 35 H 6.226663 4.703169 7.165977 5.885059 7.027425 36 H 7.686959 6.379121 8.744303 7.615630 8.721431 37 H 6.511691 5.578578 7.607071 6.822118 7.750990 38 H 6.936976 5.221935 7.788025 6.302906 7.519450 39 H 8.844618 7.057632 9.737615 8.142563 9.432676 40 H 11.139916 10.239327 12.380665 11.574628 12.588480 41 H 11.250598 9.534333 12.194682 10.625977 11.917966 42 H 9.218807 8.502047 10.346555 9.711961 10.578448 43 H 2.936521 4.309329 4.267492 5.310264 5.301716 44 H 9.768962 8.241430 10.496526 9.087164 10.190063 45 H 1.083246 3.402113 2.130755 3.869934 3.390037 46 H 3.391837 1.082148 3.871845 2.147669 3.400740 47 H 2.147331 3.872723 1.082999 3.404287 2.155672 48 H 3.869971 2.147374 3.404396 1.083102 2.154432 31 32 33 34 35 31 C 0.000000 32 H 9.805355 0.000000 33 H 8.291466 3.331541 0.000000 34 H 9.881916 2.632071 1.775530 0.000000 35 H 8.267850 3.058934 4.239502 4.726996 0.000000 36 H 9.998820 2.500475 4.734260 4.565475 1.774967 37 H 9.057246 2.481767 4.883578 4.880505 1.773202 38 H 8.686980 4.051970 2.548813 3.479627 3.460307 39 H 10.586386 4.280495 4.531531 4.634666 3.523258 40 H 13.948660 4.507708 6.147610 4.685900 6.518795 41 H 13.070414 5.763117 6.599829 6.179138 5.575991 42 H 11.860607 4.820728 3.650065 2.565706 6.774343 43 H 6.636494 5.171680 4.579427 5.187777 5.970826 44 H 11.181923 6.963328 4.775695 5.201096 7.147629 45 H 4.583757 6.847119 5.940053 6.996646 6.684497 46 H 4.601401 5.584896 4.353332 5.879010 3.861179 47 H 2.673502 8.961106 7.701850 9.034025 8.178827 48 H 2.675987 8.056983 6.577127 8.220843 6.105147 36 37 38 39 40 36 H 0.000000 37 H 1.772594 0.000000 38 H 3.979778 4.810121 0.000000 39 H 3.104355 4.664750 2.477273 0.000000 40 H 5.052492 6.233681 6.073923 4.948348 0.000000 41 H 4.504978 6.273138 4.822389 2.498817 4.293169 42 H 6.323814 7.105168 4.547005 5.304388 4.365481 43 H 6.869820 5.695722 6.590726 8.325844 9.292243 44 H 7.246177 8.353351 3.745867 4.691188 6.923294 45 H 7.991281 6.713737 7.471544 9.344370 11.172396 46 H 5.559862 4.983189 4.298094 6.040495 9.490601 47 H 9.723896 8.511608 8.823351 10.794423 13.280338 48 H 7.863688 7.238677 6.381440 8.120578 11.921376 41 42 43 44 45 41 H 0.000000 42 H 6.107755 0.000000 43 H 10.456397 7.484769 0.000000 44 H 5.728076 4.167517 9.247065 0.000000 45 H 11.679512 9.271127 2.298876 10.248695 0.000000 46 H 8.520118 7.929010 4.774973 7.463322 4.294073 47 H 13.243273 11.174163 4.723973 11.439770 2.454765 48 H 10.578454 10.111242 6.326143 9.047708 4.952990 46 47 48 46 H 0.000000 47 H 4.954819 0.000000 48 H 2.479494 4.297705 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820990 0.0621886 0.0595302 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9219124692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.8635328139 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.000028 0.000022 -0.000048 Rot= 1.000000 0.000042 0.000005 0.000002 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) = -1795.86155646 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007139 0.000006754 0.000005571 2 9 -0.000002887 -0.000000280 -0.000011303 3 9 -0.000000782 -0.000002103 0.000000465 4 8 0.000004483 0.000009584 -0.000006582 5 7 0.000028357 0.000011903 -0.000010776 6 7 0.000005274 0.000003091 0.000015472 7 7 -0.000020159 0.000000509 -0.000021972 8 7 0.000001494 -0.000006614 0.000010884 9 7 0.000000385 -0.000009181 -0.000003116 10 6 -0.000038001 0.000014020 0.000016493 11 6 -0.000014712 0.000033260 0.000020605 12 6 0.000012480 -0.000032935 -0.000006896 13 6 0.000027223 0.000004023 0.000003725 14 6 -0.000001421 -0.000000547 -0.000004308 15 6 0.000003096 -0.000011321 -0.000020871 16 6 -0.000000736 -0.000000283 0.000015478 17 6 0.000001897 -0.000000640 -0.000010069 18 6 -0.000008529 0.000003405 -0.000009972 19 6 0.000002083 -0.000000905 -0.000004084 20 6 -0.000006896 -0.000002938 0.000002514 21 6 -0.000015724 -0.000008489 -0.000005337 22 6 0.000005856 -0.000007723 -0.000002625 23 6 0.000002291 0.000002301 0.000000803 24 6 -0.000000502 -0.000001228 -0.000004271 25 6 0.000010951 -0.000002808 0.000009900 26 6 -0.000000066 0.000000115 0.000003515 27 6 -0.000000272 -0.000001545 0.000005632 28 6 -0.000000468 -0.000001250 0.000000148 29 6 0.000000005 -0.000001707 -0.000000678 30 6 0.000003617 -0.000006365 -0.000004679 31 6 -0.000003690 0.000014707 0.000008251 32 1 0.000000168 -0.000003963 -0.000000382 33 1 0.000001245 0.000002468 0.000004950 34 1 -0.000005215 0.000000569 -0.000005432 35 1 0.000002654 -0.000002022 0.000005024 36 1 0.000000443 -0.000006245 -0.000000882 37 1 0.000002767 -0.000005489 -0.000003379 38 1 -0.000000218 -0.000001175 0.000001227 39 1 -0.000002071 0.000000399 0.000004181 40 1 -0.000000057 0.000001486 -0.000001063 41 1 0.000003710 0.000001134 0.000000080 42 1 -0.000002238 0.000006303 0.000000944 43 1 -0.000006416 0.000002318 0.000006165 44 1 0.000002963 -0.000001134 -0.000003034 45 1 0.000001083 0.000000814 -0.000000284 46 1 -0.000000323 0.000000934 -0.000000992 47 1 0.000000017 -0.000000567 0.000001107 48 1 -0.000000300 -0.000000639 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038001 RMS 0.000008897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036098 RMS 0.000004976 Search for a local minimum. Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.31D-08 DEPred=-6.81D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.64D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00106 0.00241 0.00263 0.00321 0.00406 Eigenvalues --- 0.00702 0.00926 0.01189 0.01301 0.01484 Eigenvalues --- 0.01611 0.01755 0.01861 0.02019 0.02049 Eigenvalues --- 0.02110 0.02118 0.02135 0.02140 0.02154 Eigenvalues --- 0.02156 0.02166 0.02185 0.02193 0.02225 Eigenvalues --- 0.02239 0.02280 0.02285 0.02290 0.02396 Eigenvalues --- 0.02451 0.02473 0.02553 0.02996 0.03657 Eigenvalues --- 0.03981 0.04079 0.04542 0.04806 0.04994 Eigenvalues --- 0.05403 0.05543 0.05674 0.05738 0.05892 Eigenvalues --- 0.06812 0.07186 0.08281 0.09512 0.13118 Eigenvalues --- 0.15497 0.15916 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16010 0.16047 0.16187 0.16488 0.16733 Eigenvalues --- 0.18252 0.18838 0.21644 0.22037 0.22424 Eigenvalues --- 0.22958 0.23088 0.23306 0.23537 0.23939 Eigenvalues --- 0.24034 0.24266 0.24732 0.24832 0.24948 Eigenvalues --- 0.24999 0.25010 0.25045 0.25568 0.25693 Eigenvalues --- 0.26640 0.27641 0.27947 0.28531 0.29476 Eigenvalues --- 0.30783 0.32051 0.32470 0.34404 0.34622 Eigenvalues --- 0.34647 0.34793 0.35018 0.35079 0.35353 Eigenvalues --- 0.35603 0.35623 0.35638 0.35723 0.35760 Eigenvalues --- 0.35795 0.35965 0.36104 0.36150 0.36236 Eigenvalues --- 0.36657 0.40151 0.41080 0.41398 0.42131 Eigenvalues --- 0.43059 0.44235 0.45051 0.45144 0.45295 Eigenvalues --- 0.46406 0.46831 0.46966 0.47322 0.47567 Eigenvalues --- 0.47932 0.48199 0.48528 0.49275 0.50615 Eigenvalues --- 0.51743 0.53489 0.54275 0.54920 0.57680 Eigenvalues --- 0.61255 0.65909 1.30425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.88878957D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.03221 0.24886 -0.00597 -0.62665 0.34495 RFO-DIIS coefs: 0.00660 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076768 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33712 0.00001 -0.00001 0.00002 0.00001 3.33713 R2 3.26253 -0.00001 -0.00002 -0.00000 -0.00002 3.26251 R3 2.58371 -0.00001 -0.00000 -0.00002 -0.00002 2.58369 R4 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R5 2.67274 0.00001 -0.00001 0.00002 0.00001 2.67275 R6 1.83943 -0.00000 0.00003 -0.00001 0.00002 1.83945 R7 2.57007 0.00000 0.00002 -0.00001 0.00001 2.57009 R8 2.74803 -0.00000 0.00001 0.00002 0.00003 2.74805 R9 2.54832 0.00001 0.00001 0.00001 0.00001 2.54834 R10 2.44465 -0.00000 0.00002 -0.00001 0.00001 2.44466 R11 2.61107 -0.00001 0.00000 -0.00002 -0.00002 2.61106 R12 2.50434 -0.00001 -0.00000 -0.00001 -0.00001 2.50433 R13 2.49921 -0.00001 -0.00000 -0.00001 -0.00001 2.49919 R14 2.56554 0.00000 -0.00002 0.00001 -0.00001 2.56553 R15 2.18439 -0.00000 0.00000 -0.00000 0.00000 2.18439 R16 2.96292 -0.00001 -0.00002 0.00000 -0.00002 2.96291 R17 2.93485 -0.00004 0.00001 -0.00010 -0.00009 2.93477 R18 2.90833 -0.00002 -0.00006 -0.00003 -0.00009 2.90824 R19 2.90360 0.00001 -0.00004 0.00005 0.00001 2.90361 R20 2.84829 0.00000 0.00003 -0.00001 0.00002 2.84832 R21 2.06428 0.00000 0.00002 -0.00001 0.00001 2.06429 R22 2.05988 0.00000 0.00002 -0.00000 0.00001 2.05989 R23 2.05475 -0.00000 0.00000 -0.00001 -0.00000 2.05475 R24 2.63351 0.00000 -0.00001 0.00001 0.00000 2.63352 R25 2.64126 0.00000 -0.00001 0.00002 0.00000 2.64126 R26 2.05744 -0.00000 -0.00001 0.00001 -0.00001 2.05743 R27 2.06300 0.00000 -0.00000 0.00000 0.00000 2.06301 R28 2.06336 0.00000 0.00001 0.00000 0.00001 2.06338 R29 2.61572 -0.00000 0.00000 -0.00000 0.00000 2.61572 R30 2.63107 0.00000 0.00000 0.00000 0.00000 2.63107 R31 2.04357 -0.00000 0.00001 -0.00002 -0.00000 2.04357 R32 2.59401 0.00000 -0.00001 0.00001 -0.00000 2.59401 R33 2.78280 -0.00000 0.00001 -0.00001 0.00000 2.78281 R34 2.61898 -0.00000 0.00000 -0.00001 -0.00000 2.61898 R35 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04338 R36 2.61717 -0.00000 0.00001 -0.00001 0.00000 2.61717 R37 2.04483 -0.00000 -0.00000 -0.00000 -0.00000 2.04483 R38 2.03929 -0.00000 -0.00000 0.00000 0.00000 2.03929 R39 2.03759 0.00000 0.00000 0.00000 0.00000 2.03759 R40 2.65287 0.00000 -0.00000 0.00000 -0.00000 2.65287 R41 2.65279 -0.00000 -0.00000 -0.00000 -0.00001 2.65278 R42 2.03915 0.00000 0.00000 0.00000 0.00000 2.03916 R43 2.61932 -0.00000 0.00000 0.00000 0.00000 2.61932 R44 2.04704 -0.00000 0.00000 -0.00000 0.00000 2.04704 R45 2.62159 -0.00000 -0.00001 0.00000 -0.00000 2.62159 R46 2.04496 0.00000 0.00000 0.00000 0.00000 2.04497 R47 2.65187 0.00000 -0.00000 0.00000 -0.00000 2.65187 R48 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R49 2.64971 0.00000 0.00000 -0.00000 0.00000 2.64971 R50 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R51 2.70127 -0.00000 0.00000 -0.00001 -0.00000 2.70126 A1 1.55335 0.00000 0.00001 -0.00000 0.00000 1.55335 A2 1.88792 -0.00000 0.00000 -0.00006 -0.00005 1.88787 A3 2.09813 0.00002 0.00006 0.00004 0.00010 2.09823 A4 1.90625 0.00000 0.00000 -0.00001 -0.00001 1.90625 A5 2.27392 -0.00002 -0.00006 -0.00004 -0.00009 2.27383 A6 1.96672 0.00001 -0.00001 0.00001 -0.00000 1.96672 A7 1.79354 -0.00001 -0.00001 0.00000 -0.00001 1.79353 A8 1.79675 0.00000 0.00002 -0.00001 0.00000 1.79675 A9 1.87158 0.00001 -0.00004 0.00004 0.00000 1.87158 A10 1.89904 -0.00000 -0.00003 -0.00001 -0.00005 1.89899 A11 1.93179 -0.00000 0.00002 0.00001 0.00003 1.93182 A12 1.92644 -0.00001 -0.00001 -0.00004 -0.00005 1.92640 A13 1.90674 -0.00000 -0.00001 -0.00000 -0.00002 1.90673 A14 1.92754 0.00001 0.00008 -0.00000 0.00008 1.92762 A15 1.94278 0.00001 -0.00003 0.00004 0.00001 1.94279 A16 1.95400 0.00001 0.00005 0.00003 0.00008 1.95408 A17 1.85664 -0.00000 0.00004 0.00000 0.00004 1.85668 A18 1.92891 -0.00001 -0.00006 -0.00005 -0.00011 1.92880 A19 1.90258 -0.00000 0.00000 -0.00001 -0.00001 1.90257 A20 1.87562 0.00000 0.00001 -0.00001 -0.00000 1.87562 A21 1.94080 -0.00002 -0.00002 -0.00002 -0.00004 1.94076 A22 1.89629 0.00000 0.00006 0.00001 0.00007 1.89637 A23 1.88020 0.00000 -0.00008 -0.00000 -0.00008 1.88012 A24 1.89175 0.00001 -0.00009 0.00009 -0.00001 1.89174 A25 1.94706 0.00000 0.00009 -0.00006 0.00002 1.94708 A26 1.90700 -0.00000 0.00004 -0.00001 0.00004 1.90704 A27 2.14637 -0.00000 0.00001 -0.00001 -0.00000 2.14637 A28 2.11026 0.00000 -0.00003 0.00002 -0.00001 2.11025 A29 2.02655 -0.00000 0.00002 -0.00001 0.00001 2.02655 A30 1.92046 -0.00000 0.00004 -0.00003 0.00001 1.92047 A31 1.92914 0.00001 0.00002 0.00003 0.00005 1.92919 A32 1.91808 0.00001 -0.00001 0.00002 0.00001 1.91808 A33 1.90214 0.00000 0.00000 0.00002 0.00002 1.90217 A34 1.89911 -0.00000 -0.00003 -0.00002 -0.00006 1.89906 A35 1.89440 -0.00001 -0.00003 -0.00001 -0.00004 1.89436 A36 1.98062 -0.00001 -0.00000 -0.00001 -0.00001 1.98061 A37 2.11022 -0.00000 0.00002 -0.00002 0.00000 2.11022 A38 2.19229 0.00001 -0.00002 0.00002 0.00001 2.19230 A39 2.08244 0.00000 -0.00001 0.00001 -0.00001 2.08243 A40 2.03579 0.00000 0.00002 -0.00001 0.00001 2.03581 A41 2.16495 -0.00000 -0.00001 -0.00000 -0.00001 2.16494 A42 2.13213 -0.00000 -0.00001 0.00001 -0.00000 2.13213 A43 2.05902 -0.00000 0.00003 -0.00002 0.00001 2.05903 A44 2.09201 0.00000 -0.00002 0.00001 -0.00001 2.09200 A45 1.99638 0.00000 0.00001 -0.00000 0.00001 1.99639 A46 2.07686 0.00000 0.00000 0.00001 0.00001 2.07687 A47 2.20986 -0.00000 -0.00002 -0.00001 -0.00002 2.20984 A48 2.04386 0.00000 -0.00001 0.00001 0.00001 2.04386 A49 2.11481 -0.00000 0.00000 -0.00000 -0.00000 2.11481 A50 2.12451 -0.00000 0.00001 -0.00001 -0.00000 2.12451 A51 2.06781 0.00000 -0.00000 0.00000 -0.00000 2.06780 A52 2.12339 -0.00000 -0.00000 -0.00002 -0.00002 2.12337 A53 2.09199 0.00000 0.00001 0.00001 0.00002 2.09201 A54 1.92725 -0.00000 -0.00001 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0.00005 -0.00001 -3.12352 D61 1.05796 0.00000 -0.00010 0.00003 -0.00008 1.05789 D62 -1.03259 0.00000 -0.00008 0.00001 -0.00007 -1.03265 D63 1.84973 -0.00000 -0.00050 0.00013 -0.00038 1.84936 D64 -1.27951 -0.00000 -0.00050 0.00010 -0.00039 -1.27990 D65 -2.25699 0.00000 -0.00055 0.00016 -0.00039 -2.25738 D66 0.89695 0.00000 -0.00054 0.00014 -0.00041 0.89654 D67 -0.18285 -0.00000 -0.00057 0.00011 -0.00046 -0.18331 D68 2.97109 -0.00000 -0.00057 0.00009 -0.00048 2.97061 D69 0.00458 -0.00000 0.00002 0.00004 0.00006 0.00465 D70 3.14144 0.00000 0.00006 0.00005 0.00012 3.14156 D71 3.14100 -0.00000 -0.00003 0.00000 -0.00003 3.14098 D72 -0.00532 0.00000 0.00001 0.00001 0.00003 -0.00530 D73 3.14064 -0.00000 -0.00005 -0.00006 -0.00011 3.14053 D74 0.00701 -0.00000 -0.00006 -0.00005 -0.00011 0.00691 D75 0.00410 -0.00000 -0.00000 -0.00002 -0.00002 0.00408 D76 -3.12952 -0.00000 -0.00001 -0.00001 -0.00002 -3.12954 D77 3.13965 0.00000 0.00003 0.00002 0.00004 3.13969 D78 0.00042 0.00000 0.00002 0.00002 0.00004 0.00046 D79 0.00268 -0.00000 -0.00002 0.00000 -0.00001 0.00267 D80 -3.13656 -0.00000 -0.00002 0.00000 -0.00002 -3.13657 D81 -0.00043 -0.00000 -0.00001 0.00001 0.00000 -0.00043 D82 3.14107 -0.00000 0.00001 -0.00000 0.00001 3.14108 D83 3.13305 0.00000 -0.00000 0.00000 -0.00000 3.13304 D84 -0.00863 0.00000 0.00001 -0.00001 0.00000 -0.00863 D85 0.00709 -0.00000 0.00009 -0.00010 -0.00001 0.00708 D86 -3.12613 0.00000 0.00009 0.00002 0.00011 -3.12602 D87 3.13421 -0.00000 0.00001 0.00002 0.00003 3.13424 D88 0.00099 0.00000 0.00001 0.00014 0.00015 0.00114 D89 -2.95010 0.00000 0.00035 0.00007 0.00042 -2.94968 D90 0.19496 0.00000 0.00035 0.00005 0.00040 0.19536 D91 0.20656 -0.00000 0.00043 -0.00005 0.00038 0.20694 D92 -2.93156 -0.00000 0.00043 -0.00007 0.00036 -2.93120 D93 -3.14098 -0.00000 0.00000 -0.00002 -0.00002 -3.14100 D94 0.00141 0.00000 0.00000 -0.00002 -0.00001 0.00140 D95 -0.00176 -0.00000 0.00000 -0.00002 -0.00001 -0.00177 D96 3.14063 0.00000 0.00001 -0.00001 -0.00001 3.14063 D97 3.13993 0.00000 0.00001 0.00001 0.00002 3.13995 D98 -0.00247 0.00000 0.00001 0.00001 0.00002 -0.00246 D99 -0.00158 0.00000 -0.00000 0.00002 0.00002 -0.00156 D100 3.13920 0.00000 -0.00001 0.00002 0.00001 3.13921 D101 -3.12874 -0.00000 0.00001 -0.00002 -0.00001 -3.12875 D102 0.02725 -0.00000 0.00003 -0.00002 0.00001 0.02727 D103 0.00941 -0.00000 0.00001 0.00000 0.00001 0.00942 D104 -3.11778 -0.00000 0.00003 0.00001 0.00003 -3.11774 D105 3.12990 0.00000 -0.00001 0.00002 0.00001 3.12991 D106 -0.01051 0.00000 -0.00001 0.00002 0.00001 -0.01050 D107 -0.00833 0.00000 -0.00000 -0.00000 -0.00001 -0.00834 D108 3.13444 0.00000 -0.00001 0.00000 -0.00001 3.13443 D109 -0.00423 0.00000 -0.00001 0.00000 -0.00000 -0.00423 D110 -3.13861 0.00000 0.00001 -0.00001 0.00000 -3.13861 D111 3.12317 0.00000 -0.00003 0.00000 -0.00003 3.12314 D112 -0.01121 -0.00000 -0.00001 -0.00001 -0.00002 -0.01123 D113 0.00210 -0.00000 0.00000 -0.00001 -0.00000 0.00210 D114 -3.13855 0.00000 0.00000 0.00001 0.00001 -3.13854 D115 -3.14069 -0.00000 0.00001 -0.00001 -0.00000 -3.14069 D116 0.00185 -0.00000 0.00001 0.00000 0.00001 0.00186 D117 -0.00218 -0.00000 0.00000 -0.00001 -0.00001 -0.00219 D118 -3.14093 -0.00000 0.00000 -0.00001 -0.00001 -3.14093 D119 3.13225 0.00000 -0.00001 -0.00000 -0.00002 3.13224 D120 -0.00649 -0.00000 -0.00001 -0.00000 -0.00002 -0.00651 D121 0.00324 0.00000 -0.00000 0.00001 0.00001 0.00325 D122 -3.14121 0.00000 -0.00000 0.00001 0.00001 -3.14120 D123 -3.13930 -0.00000 0.00000 0.00000 0.00000 -3.13930 D124 -0.00056 0.00000 0.00000 0.00000 0.00000 -0.00056 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003629 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-3.112634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712439 -1.634979 2.590792 2 9 0 -3.539071 -1.005096 1.780938 3 9 0 -7.035325 -1.023552 -1.348921 4 8 0 -0.848447 0.260134 -1.304495 5 7 0 -2.110382 2.025218 0.721609 6 7 0 1.560135 -1.075506 0.228390 7 7 0 -1.840537 2.762572 -0.388877 8 7 0 -3.616120 3.620484 0.711582 9 7 0 8.672246 0.927132 -1.636588 10 6 0 -1.532274 -0.220276 -0.163446 11 6 0 -0.879135 -1.591275 0.226541 12 6 0 -1.364314 0.806142 0.989853 13 6 0 -3.023328 -0.439153 -0.475365 14 6 0 -0.790776 -2.532438 -0.984785 15 6 0 0.478903 -1.410201 0.854863 16 6 0 -3.952668 -0.819120 0.491105 17 6 0 -3.518301 -0.268522 -1.771298 18 6 0 2.650738 -0.964710 1.069482 19 6 0 -5.297794 -1.021893 0.235242 20 6 0 -4.861605 -0.460773 -2.082885 21 6 0 -3.179613 2.550020 1.353935 22 6 0 2.377702 -1.226565 2.389013 23 6 0 -5.727899 -0.833720 -1.068723 24 6 0 3.952626 -0.574427 0.502640 25 6 0 -2.770141 3.706135 -0.346775 26 6 0 5.139372 -0.662323 1.247400 27 6 0 4.019931 -0.096438 -0.815551 28 6 0 6.353797 -0.276139 0.702173 29 6 0 5.231249 0.291100 -1.369706 30 6 0 6.409545 0.206420 -0.614379 31 6 0 7.660235 0.604869 -1.180355 32 1 0 -1.531341 -2.040210 0.979112 33 1 0 -0.306897 1.056379 1.076196 34 1 0 -1.716355 0.404231 1.936853 35 1 0 -0.129178 -2.108978 -1.738667 36 1 0 -1.778452 -2.684790 -1.424198 37 1 0 -0.395703 -3.501807 -0.674187 38 1 0 -1.003900 1.218784 -1.370229 39 1 0 -2.820766 0.015162 -2.547455 40 1 0 -5.979693 -1.312274 1.022592 41 1 0 -5.236186 -0.325946 -3.089067 42 1 0 -3.589647 2.127329 2.258236 43 1 0 3.044985 -1.195985 3.235428 44 1 0 -2.832104 4.476975 -1.099351 45 1 0 5.121309 -1.048204 2.259424 46 1 0 3.108400 -0.033437 -1.395369 47 1 0 7.263652 -0.350774 1.284823 48 1 0 5.272288 0.661242 -2.386771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.373551 0.000000 3 F 8.713383 4.692564 0.000000 4 O 4.604463 4.284875 6.318804 0.000000 5 N 4.985900 3.513706 6.151192 2.968686 0.000000 6 N 2.571486 5.330785 8.739139 3.151974 4.830161 7 N 5.893604 4.667809 6.499404 2.843377 1.360032 8 N 7.063126 4.748205 6.124027 4.797555 2.193678 9 N 9.369829 12.826895 15.830847 9.549805 11.091977 10 C 3.824389 2.902379 5.686315 1.414357 2.481889 11 C 2.850386 3.136083 6.379896 2.402650 3.852282 12 C 3.582594 2.938702 6.401408 2.414182 1.454207 13 C 4.978682 2.382684 4.147378 2.430343 2.887792 14 C 3.981185 4.187496 6.434573 2.811405 5.042358 15 C 1.765932 4.143168 7.840267 3.035573 4.303982 16 C 5.180496 1.367230 3.595868 3.745018 3.396676 17 C 6.228499 3.627858 3.621868 2.761432 3.668524 18 C 2.553556 6.230693 9.983585 4.402307 5.632845 19 C 6.484396 2.341488 2.351296 4.879659 4.436331 20 C 7.368309 4.120014 2.362305 4.151028 4.649146 21 C 5.847401 3.598665 5.911207 4.212501 1.348521 22 C 1.726446 5.952058 10.130076 5.124481 5.787678 23 C 7.450639 3.597347 1.350523 5.006112 4.946235 24 C 3.997995 7.612164 11.151909 5.197358 6.600467 25 C 7.020339 5.226291 6.447173 4.060180 2.098144 26 C 4.727420 8.701582 12.453699 6.573969 7.749727 27 C 4.990970 8.043999 11.106877 4.905845 6.666710 28 C 6.102315 9.978173 13.565921 7.495773 8.771484 29 C 6.309910 9.408782 12.336838 6.080124 7.828173 30 C 6.791236 10.304381 13.520980 7.290925 8.813741 31 C 8.216468 11.695542 14.786469 8.516568 10.054840 32 H 2.792181 2.396948 6.061945 3.312520 4.114523 33 H 3.252147 3.897857 7.448426 2.568068 2.077724 34 H 3.238064 2.309286 6.412980 3.358625 2.063898 35 H 4.435900 5.023300 7.001780 2.513671 5.202855 36 H 4.840122 4.024182 5.513628 3.090600 5.186408 37 H 3.920856 4.705525 7.119101 3.841153 5.952846 38 H 5.174888 4.615472 6.434797 0.973394 2.500084 39 H 6.450433 4.504650 4.503101 2.344143 3.902788 40 H 6.880990 2.574118 2.611857 5.849571 5.118692 41 H 8.328295 5.201768 2.598396 4.772886 5.460758 42 H 5.724814 3.168985 5.900198 4.867612 2.135386 43 H 2.459480 6.745500 11.075136 6.155485 6.578240 44 H 7.971005 6.232894 6.927132 4.664626 3.138135 45 H 4.460072 8.673695 12.680872 7.074691 8.006756 46 H 4.918846 7.431145 10.192039 3.968763 5.996277 47 H 6.802435 10.833885 14.555067 8.537208 9.686849 48 H 7.130287 9.888707 12.465673 6.228612 8.125655 6 7 8 9 10 6 N 0.000000 7 N 5.164924 0.000000 8 N 7.005671 2.258256 0.000000 9 N 7.620422 10.744497 12.797343 0.000000 10 C 3.232329 3.007195 4.456402 10.373954 0.000000 11 C 2.493203 4.501001 5.906673 10.051990 1.567903 12 C 3.559892 2.440349 3.615050 10.375228 1.553011 13 C 4.680636 3.414311 4.270937 11.832228 1.538974 14 C 3.020137 5.430860 6.979877 10.096646 2.563301 15 C 1.293658 4.933430 6.488262 8.877011 2.549061 16 C 5.525012 4.250175 4.457797 12.921491 2.577859 17 C 5.517291 3.730082 4.615044 12.249783 2.555742 18 C 1.381711 6.015895 7.773391 6.867346 4.424013 19 C 6.858143 5.163752 4.960503 14.229001 3.870489 20 C 6.852637 4.731434 5.100680 13.612148 3.850523 21 C 6.072603 2.208099 1.322516 12.330595 3.562402 22 C 2.315065 6.436103 7.888825 7.775935 4.776566 23 C 7.406511 5.339203 5.241090 14.518514 4.335793 24 C 2.459737 6.744709 8.656030 5.394978 5.536536 25 C 6.476589 1.325235 1.357622 11.845450 4.120998 26 C 3.744334 7.945214 9.761566 4.829591 6.833503 27 C 2.845871 6.534606 8.628843 4.833822 5.591740 28 C 4.882893 8.807454 10.704345 3.506120 7.933633 29 C 4.230673 7.555153 9.679488 3.509448 6.889253 30 C 5.086292 8.639942 10.673704 2.585373 7.966046 31 C 6.482240 9.774803 11.824955 1.155928 9.285322 32 H 3.324374 5.003370 6.038322 10.943501 2.148861 33 H 2.957959 2.722055 4.202205 9.380881 2.160581 34 H 3.980435 3.314546 3.931244 10.998452 2.198898 35 H 2.791264 5.336916 7.140673 9.310932 2.831465 36 H 4.057955 5.545222 6.906160 11.059303 2.779195 37 H 3.244516 6.435168 7.938417 10.137525 3.510142 38 H 3.793893 2.011540 4.114097 9.684205 1.950998 39 H 5.299733 3.628853 4.924658 11.565064 2.720136 40 H 7.585237 5.977393 5.478622 15.058735 4.730611 41 H 7.599826 5.325449 5.713480 14.040100 4.721164 42 H 6.395208 3.235757 2.149965 12.921460 3.950769 43 H 3.355826 7.257691 8.598749 7.740170 5.784086 44 H 7.203105 2.104081 2.151217 12.051560 4.962826 45 H 4.099732 8.366768 10.026721 5.629388 7.129231 46 H 2.473788 5.772579 7.937856 5.651306 4.805039 47 H 5.845629 9.766291 11.596074 3.485947 8.915314 48 H 4.861629 7.681109 9.867153 3.491874 7.212650 11 12 13 14 15 11 C 0.000000 12 C 2.562353 0.000000 13 C 2.533302 2.539676 0.000000 14 C 1.536524 3.921003 3.102522 0.000000 15 C 1.507264 2.885802 3.870151 2.501161 0.000000 16 C 3.180067 3.096742 1.393597 3.887322 4.485591 17 C 3.564580 3.663130 1.397697 3.630884 4.917092 18 C 3.682816 4.388952 5.904049 4.303696 2.227418 19 C 4.455202 4.402661 2.453109 4.907487 5.822796 20 C 4.740417 4.824711 2.442099 4.697795 6.168696 21 C 4.869655 2.543419 3.507980 6.083382 5.414533 22 C 3.926358 4.482435 6.164074 4.809061 2.448014 23 C 5.075639 5.095857 2.796866 5.221865 6.523565 24 C 4.945314 5.514816 7.045476 5.342855 3.590172 25 C 5.653949 3.488965 4.155003 6.576073 6.178763 26 C 6.174749 6.672380 8.345502 6.606560 4.736389 27 C 5.226982 5.750150 7.059793 5.394964 4.129786 28 C 7.366893 7.798931 9.452176 7.679950 5.985297 29 C 6.590002 7.023833 8.334936 6.662230 5.516151 30 C 7.554052 7.960283 9.455960 7.712532 6.320177 31 C 8.928787 9.284007 10.757579 9.016680 7.731374 32 H 1.092374 2.851269 2.627720 2.155833 2.110316 33 H 2.838916 1.090047 3.467413 4.166700 2.598171 34 H 2.758287 1.087325 2.870239 4.244607 3.046642 35 H 2.166216 4.179510 3.572163 1.088746 2.753988 36 H 2.174737 4.264476 2.737313 1.091695 3.451716 37 H 2.166829 4.718650 4.040271 1.091892 2.734546 38 H 3.234450 2.422840 2.761815 3.776990 3.749840 39 H 3.747749 3.906335 2.130960 3.612903 4.949267 40 H 5.169839 5.078433 3.427289 5.695896 6.461516 41 H 5.619449 5.736777 3.426513 5.390574 7.027975 42 H 5.030177 2.882089 3.792114 6.329636 5.571057 43 H 4.960683 5.337886 7.153125 5.857419 3.506815 44 H 6.511201 4.471487 4.959258 7.301509 7.031399 45 H 6.358684 6.863943 8.613079 6.905113 4.863719 46 H 4.577978 5.138029 6.213622 4.649426 3.724685 47 H 8.304443 8.710181 10.436859 8.647807 6.880411 48 H 7.052888 7.447621 8.583798 6.994705 6.146186 16 17 18 19 20 16 C 0.000000 17 C 2.368608 0.000000 18 C 6.630286 6.827280 0.000000 19 C 1.384177 2.785744 7.992396 0.000000 20 C 2.753181 1.392304 8.162516 2.424631 0.000000 21 C 3.562751 4.222082 6.813754 4.300782 4.868850 22 C 6.621303 7.279347 1.372691 7.974576 8.543528 23 C 2.363201 2.386500 8.648158 1.385902 1.384948 24 C 7.909089 7.815314 1.472598 9.265096 9.186323 25 C 4.751668 4.287996 7.294416 5.392775 4.975080 26 C 9.124789 9.177305 2.513243 10.492292 10.542815 27 C 8.111224 7.600527 2.486349 9.422348 8.978895 28 C 10.322916 10.177251 3.784400 11.684765 11.557503 29 C 9.436076 8.776621 3.766395 10.731289 10.145917 30 C 10.471355 10.006306 4.282004 11.802220 11.385976 31 C 11.818674 11.228165 5.711427 13.136240 12.599469 32 H 2.755365 3.827747 4.319104 3.971962 4.791775 33 H 4.141434 4.491848 3.582242 5.471332 5.746904 34 H 2.930507 4.177319 4.658094 4.213788 5.176787 35 H 4.610281 3.856747 4.113755 5.638499 5.023040 36 H 3.446204 2.997649 5.366082 4.231399 3.858232 37 H 4.605075 4.626921 4.331056 5.568441 5.583601 38 H 4.038917 2.948754 4.906752 5.102518 4.267396 39 H 3.348146 1.081412 6.631722 3.867112 2.146476 40 H 2.152791 3.867000 8.637554 1.081308 3.408690 41 H 3.835136 2.165858 8.938966 3.396935 1.082077 42 H 3.454866 4.688533 7.065143 4.114350 5.211668 43 H 7.525987 8.306878 2.213649 8.867547 9.557152 44 H 5.642148 4.841707 8.023549 6.172384 5.428403 45 H 9.247513 9.565432 2.743475 10.613940 10.902261 46 H 7.350835 6.641518 2.674362 8.619747 8.011009 47 H 11.254118 11.207013 4.658568 12.623072 12.584729 48 H 9.776168 8.861023 4.632702 11.019734 10.200345 21 22 23 24 25 21 C 0.000000 22 C 6.798362 0.000000 23 C 4.879828 8.821056 0.000000 24 C 7.832989 2.542455 9.810656 0.000000 25 C 2.096828 7.636514 5.466244 8.015005 0.000000 26 C 8.918297 3.041130 11.112667 1.403837 9.175250 27 C 7.971440 3.774034 9.778950 1.403791 7.796434 28 C 9.964832 4.422451 12.223515 2.427840 10.010246 29 C 9.124886 4.957218 11.020831 2.426868 8.759628 30 C 10.065718 5.227769 12.190400 2.809608 9.827830 31 C 11.300821 6.633227 13.465665 4.239053 10.913544 32 H 4.891575 4.234437 4.822898 5.696442 6.026034 33 H 3.249707 3.760638 6.128654 4.596960 3.887624 34 H 2.661828 4.430039 5.163186 5.928920 4.150661 35 H 6.369898 4.909261 5.781071 4.903002 6.536634 36 H 6.089705 5.825857 4.376180 6.404029 6.556539 37 H 6.963336 4.717170 5.975505 5.372378 7.596024 38 H 3.731888 5.616659 5.159441 5.593782 3.217760 39 H 4.666383 7.275622 3.370263 7.451815 4.297539 40 H 4.782002 8.468795 2.160096 9.973251 6.112350 41 H 5.678111 9.422938 2.140421 9.868960 5.464359 42 H 1.079145 6.846529 4.940505 8.201676 3.154409 43 H 7.504544 1.078248 9.778570 2.945892 8.407059 44 H 3.138874 8.475915 6.048970 8.609042 1.079076 45 H 9.092438 2.752451 11.350237 2.162539 9.574497 46 H 7.332942 4.034727 8.878476 2.146584 7.045650 47 H 10.838873 5.085150 13.211843 3.409504 10.945209 48 H 9.433716 5.894961 11.179279 3.408383 8.838190 26 27 28 29 30 26 C 0.000000 27 C 2.414361 0.000000 28 C 1.386087 2.789750 0.000000 29 C 2.786880 1.387286 2.423749 0.000000 30 C 2.415424 2.417115 1.403311 1.402166 0.000000 31 C 3.722166 3.725148 2.454968 2.456477 1.429447 32 H 6.816815 6.149446 8.084803 7.528916 8.405012 33 H 5.713589 4.860981 6.802966 6.102389 6.977899 34 H 6.972366 6.382114 8.192356 7.695150 8.519282 35 H 6.226317 4.702931 7.165609 5.884784 7.027089 36 H 7.686618 6.378970 8.743942 7.615431 8.721134 37 H 6.510931 5.578023 7.606250 6.821471 7.750220 38 H 6.937603 5.222677 7.788796 6.303783 7.520329 39 H 8.844417 7.057414 9.737430 8.142369 9.432497 40 H 11.140313 10.239605 12.381083 11.574935 12.588857 41 H 11.250347 9.534005 12.194412 10.625636 11.917657 42 H 9.219529 8.502881 10.347466 9.712975 10.579491 43 H 2.936581 4.309287 4.267520 5.310219 5.301699 44 H 9.770571 8.242999 10.498493 9.089131 10.192199 45 H 1.083246 3.402111 2.130760 3.869936 3.390040 46 H 3.391839 1.082149 3.871845 2.147666 3.400739 47 H 2.147330 3.872723 1.082999 3.404290 2.155675 48 H 3.869972 2.147373 3.404397 1.083102 2.154434 31 32 33 34 35 31 C 0.000000 32 H 9.805346 0.000000 33 H 8.292833 3.331299 0.000000 34 H 9.883203 2.631879 1.775556 0.000000 35 H 8.267505 3.058940 4.239637 4.727028 0.000000 36 H 9.998506 2.500489 4.734320 4.565366 1.774980 37 H 9.056441 2.481801 4.883522 4.880449 1.773168 38 H 8.687933 4.051992 2.548957 3.479637 3.460474 39 H 10.586222 4.280637 4.531503 4.634665 3.522890 40 H 13.949052 4.507728 6.147682 4.685969 6.518268 41 H 13.070091 5.763216 6.599858 6.179178 5.575331 42 H 11.861772 4.820909 3.649739 2.565458 6.774686 43 H 6.636471 5.171696 4.579360 5.188193 5.970803 44 H 11.184317 6.963167 4.775997 5.201026 7.147679 45 H 4.583762 6.846972 5.940936 6.997662 6.684129 46 H 4.601398 5.585025 4.354376 5.879925 3.861041 47 H 2.673506 8.961002 7.703040 9.035248 8.178429 48 H 2.675987 8.057071 6.578418 8.221978 6.104915 36 37 38 39 40 36 H 0.000000 37 H 1.772576 0.000000 38 H 3.980041 4.810234 0.000000 39 H 3.104491 4.664669 2.477008 0.000000 40 H 5.051832 6.233302 6.073743 4.948348 0.000000 41 H 4.504649 6.272799 4.822120 2.498790 4.293179 42 H 6.324337 7.105459 4.547229 5.305384 4.366922 43 H 6.869803 5.695633 6.590648 8.325602 9.292738 44 H 7.246143 8.353309 3.745867 4.690939 6.922815 45 H 7.990881 6.712947 7.472068 9.344163 11.172812 46 H 5.559840 4.982814 4.298803 6.040255 9.490806 47 H 9.723479 8.510725 8.824128 10.794246 13.280791 48 H 7.863549 7.238097 6.382378 8.120392 11.921644 41 42 43 44 45 41 H 0.000000 42 H 6.109280 0.000000 43 H 10.456290 7.484494 0.000000 44 H 5.727708 4.167504 9.247321 0.000000 45 H 11.679286 9.271718 2.299031 10.250159 0.000000 46 H 8.519759 7.929790 4.774915 7.464653 4.294073 47 H 13.243016 11.175089 4.724022 11.441842 2.454768 48 H 10.578081 10.112338 6.326080 9.049776 4.952991 46 47 48 46 H 0.000000 47 H 4.954820 0.000000 48 H 2.479489 4.297710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820933 0.0621805 0.0595284 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8913471227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 1.703000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.261000 Nuclear repulsion after empirical dispersion term = 3093.8329683719 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.chk" B after Tr= -0.000004 -0.000027 -0.000074 Rot= 1.000000 0.000026 0.000002 0.000001 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) = -1795.86155649 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000986 0.000002529 0.000004320 2 9 -0.000003075 0.000000289 -0.000005687 3 9 -0.000001322 -0.000001508 0.000000150 4 8 0.000004682 0.000007141 -0.000011424 5 7 0.000009960 0.000005269 -0.000007697 6 7 -0.000001206 0.000001904 0.000014161 7 7 -0.000002238 0.000006938 0.000005695 8 7 -0.000000097 0.000000643 0.000009475 9 7 -0.000001212 0.000005153 0.000003476 10 6 -0.000010583 0.000003847 0.000017384 11 6 -0.000002045 0.000012231 0.000011883 12 6 0.000003725 -0.000016197 -0.000009015 13 6 0.000010046 0.000002852 -0.000000095 14 6 -0.000003246 -0.000011422 -0.000004977 15 6 -0.000002702 0.000001875 -0.000017996 16 6 -0.000000277 -0.000000733 0.000007952 17 6 -0.000001577 -0.000000316 -0.000007548 18 6 -0.000001299 0.000002076 -0.000008673 19 6 0.000001672 -0.000000271 -0.000002092 20 6 -0.000003473 -0.000001808 0.000003221 21 6 -0.000002027 0.000000360 -0.000001218 22 6 0.000006096 -0.000003175 0.000002555 23 6 0.000002050 0.000002299 -0.000000646 24 6 -0.000002083 -0.000002209 -0.000001355 25 6 -0.000000142 -0.000007926 -0.000009331 26 6 0.000001221 -0.000000220 0.000002818 27 6 -0.000001482 -0.000002573 0.000003135 28 6 -0.000000406 0.000000516 0.000001263 29 6 0.000001484 0.000000926 -0.000000501 30 6 0.000000761 0.000005144 0.000001557 31 6 0.000000095 -0.000012702 -0.000004976 32 1 -0.000000695 0.000000314 -0.000002533 33 1 -0.000002736 0.000005139 0.000005639 34 1 -0.000000289 -0.000002131 -0.000002474 35 1 0.000001733 0.000002249 0.000002754 36 1 0.000000572 -0.000002003 -0.000000237 37 1 0.000001040 -0.000001498 -0.000001418 38 1 0.000000361 -0.000005347 -0.000001061 39 1 -0.000001832 -0.000001243 0.000004347 40 1 -0.000000138 0.000001183 -0.000001005 41 1 0.000001386 0.000000476 0.000000289 42 1 -0.000000839 0.000000903 -0.000001371 43 1 -0.000002767 0.000001343 0.000002914 44 1 0.000001736 -0.000000391 -0.000001185 45 1 0.000000609 0.000000369 -0.000000681 46 1 -0.000000315 0.000000244 -0.000000658 47 1 0.000000050 -0.000000056 0.000000693 48 1 -0.000000158 -0.000000482 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017996 RMS 0.000004920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012846 RMS 0.000002744 Search for a local minimum. Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.75D-08 DEPred=-3.11D-08 R= 8.82D-01 Trust test= 8.82D-01 RLast= 2.54D-03 DXMaxT set to 3.36D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 0 0 Eigenvalues --- 0.00105 0.00247 0.00275 0.00317 0.00404 Eigenvalues --- 0.00692 0.00922 0.01155 0.01303 0.01474 Eigenvalues --- 0.01604 0.01755 0.01862 0.02019 0.02049 Eigenvalues --- 0.02099 0.02111 0.02119 0.02139 0.02153 Eigenvalues --- 0.02156 0.02166 0.02185 0.02193 0.02224 Eigenvalues --- 0.02239 0.02280 0.02284 0.02290 0.02411 Eigenvalues --- 0.02462 0.02534 0.02780 0.02994 0.04017 Eigenvalues --- 0.04074 0.04545 0.04716 0.04816 0.04977 Eigenvalues --- 0.05495 0.05573 0.05650 0.05804 0.05840 Eigenvalues --- 0.06777 0.07318 0.08285 0.09555 0.13531 Eigenvalues --- 0.14863 0.15917 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16016 0.16069 0.16191 0.16602 0.16673 Eigenvalues --- 0.18323 0.19065 0.21283 0.22039 0.22423 Eigenvalues --- 0.22958 0.23305 0.23368 0.23538 0.23905 Eigenvalues --- 0.24018 0.24254 0.24669 0.24762 0.24946 Eigenvalues --- 0.24994 0.25011 0.25053 0.25557 0.25725 Eigenvalues --- 0.26149 0.27364 0.27891 0.28477 0.28796 Eigenvalues --- 0.31049 0.32117 0.32731 0.34260 0.34574 Eigenvalues --- 0.34647 0.34801 0.35036 0.35089 0.35326 Eigenvalues --- 0.35603 0.35623 0.35638 0.35721 0.35758 Eigenvalues --- 0.35793 0.36004 0.36103 0.36169 0.36236 Eigenvalues --- 0.36701 0.40300 0.41058 0.41394 0.42125 Eigenvalues --- 0.43056 0.44541 0.45052 0.45137 0.45174 Eigenvalues --- 0.46397 0.46947 0.47032 0.47343 0.47571 Eigenvalues --- 0.47951 0.48205 0.48546 0.49184 0.50721 Eigenvalues --- 0.51611 0.53717 0.54105 0.54932 0.57662 Eigenvalues --- 0.60995 0.65958 1.30426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.13020415D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85628 0.21084 -0.06711 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33713 0.00001 -0.00000 0.00002 0.00002 3.33714 R2 3.26251 0.00000 0.00000 -0.00000 -0.00000 3.26251 R3 2.58369 -0.00001 0.00000 -0.00001 -0.00001 2.58368 R4 2.55212 0.00000 -0.00000 0.00000 0.00000 2.55212 R5 2.67275 0.00001 -0.00000 0.00003 0.00003 2.67277 R6 1.83945 -0.00001 0.00000 -0.00000 -0.00000 1.83945 R7 2.57009 -0.00000 -0.00000 -0.00000 -0.00000 2.57009 R8 2.74805 0.00000 -0.00000 0.00001 0.00001 2.74806 R9 2.54834 0.00000 -0.00000 0.00001 0.00001 2.54834 R10 2.44466 -0.00001 0.00000 -0.00001 -0.00001 2.44465 R11 2.61106 -0.00000 0.00000 -0.00001 -0.00001 2.61105 R12 2.50433 -0.00000 0.00000 -0.00001 -0.00001 2.50432 R13 2.49919 -0.00000 0.00000 -0.00001 -0.00001 2.49918 R14 2.56553 0.00001 -0.00000 0.00001 0.00001 2.56554 R15 2.18439 -0.00000 0.00000 -0.00000 -0.00000 2.18439 R16 2.96291 -0.00000 0.00000 -0.00001 -0.00001 2.96289 R17 2.93477 -0.00001 0.00001 -0.00006 -0.00005 2.93472 R18 2.90824 -0.00000 0.00001 -0.00003 -0.00003 2.90821 R19 2.90361 0.00001 -0.00000 0.00004 0.00003 2.90364 R20 2.84832 -0.00000 -0.00000 -0.00000 -0.00000 2.84831 R21 2.06429 -0.00000 0.00000 -0.00000 -0.00000 2.06428 R22 2.05989 -0.00000 -0.00000 -0.00000 -0.00000 2.05989 R23 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 R24 2.63352 0.00000 -0.00000 0.00001 0.00001 2.63353 R25 2.64126 0.00000 -0.00000 0.00001 0.00001 2.64127 R26 2.05743 0.00000 0.00000 -0.00000 -0.00000 2.05743 R27 2.06301 -0.00000 -0.00000 0.00000 0.00000 2.06301 R28 2.06338 0.00000 -0.00000 0.00001 0.00000 2.06338 R29 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R30 2.63107 0.00000 -0.00000 0.00000 0.00000 2.63107 R31 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R32 2.59401 0.00000 -0.00000 0.00001 0.00001 2.59402 R33 2.78281 -0.00000 0.00000 -0.00000 -0.00000 2.78280 R34 2.61898 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R35 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R36 2.61717 -0.00000 0.00000 -0.00001 -0.00001 2.61717 R37 2.04483 -0.00000 0.00000 -0.00000 -0.00000 2.04483 R38 2.03929 -0.00000 -0.00000 -0.00000 -0.00000 2.03929 R39 2.03759 0.00000 -0.00000 0.00000 0.00000 2.03760 R40 2.65287 0.00000 -0.00000 0.00001 0.00000 2.65287 R41 2.65278 -0.00000 0.00000 -0.00001 -0.00000 2.65278 R42 2.03916 -0.00000 -0.00000 0.00000 0.00000 2.03916 R43 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R44 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R45 2.62159 0.00000 -0.00000 0.00000 0.00000 2.62159 R46 2.04497 0.00000 -0.00000 0.00000 0.00000 2.04497 R47 2.65187 0.00000 -0.00000 0.00000 0.00000 2.65187 R48 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R49 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R50 2.04677 0.00000 -0.00000 0.00000 0.00000 2.04677 R51 2.70126 -0.00000 0.00000 -0.00001 -0.00000 2.70126 A1 1.55335 0.00000 -0.00000 0.00001 0.00001 1.55336 A2 1.88787 0.00000 0.00000 0.00001 0.00001 1.88788 A3 2.09823 0.00001 -0.00001 0.00004 0.00004 2.09827 A4 1.90625 -0.00000 -0.00000 -0.00000 -0.00000 1.90625 A5 2.27383 -0.00001 0.00001 -0.00005 -0.00004 2.27379 A6 1.96672 0.00001 -0.00000 0.00002 0.00002 1.96674 A7 1.79353 0.00000 0.00000 -0.00000 -0.00000 1.79353 A8 1.79675 -0.00000 0.00000 -0.00000 -0.00000 1.79675 A9 1.87158 0.00000 -0.00000 0.00001 0.00001 1.87159 A10 1.89899 0.00000 0.00000 0.00003 0.00003 1.89902 A11 1.93182 -0.00000 0.00000 -0.00001 -0.00000 1.93181 A12 1.92640 -0.00001 0.00001 -0.00006 -0.00006 1.92634 A13 1.90673 0.00000 0.00000 -0.00000 -0.00000 1.90672 A14 1.92762 0.00000 -0.00001 0.00003 0.00003 1.92764 A15 1.94279 0.00001 -0.00000 0.00003 0.00002 1.94281 A16 1.95408 -0.00001 -0.00001 0.00001 0.00000 1.95408 A17 1.85668 -0.00000 -0.00000 0.00001 0.00001 1.85669 A18 1.92880 -0.00000 0.00001 -0.00003 -0.00002 1.92878 A19 1.90257 -0.00000 0.00000 -0.00001 -0.00001 1.90256 A20 1.87562 0.00000 0.00000 -0.00000 -0.00000 1.87562 A21 1.94076 0.00000 0.00000 0.00002 0.00002 1.94079 A22 1.89637 -0.00001 -0.00000 -0.00001 -0.00001 1.89636 A23 1.88012 0.00000 0.00000 -0.00003 -0.00002 1.88010 A24 1.89174 0.00001 -0.00001 0.00006 0.00006 1.89180 A25 1.94708 -0.00001 0.00000 -0.00004 -0.00004 1.94705 A26 1.90704 -0.00000 -0.00000 -0.00001 -0.00001 1.90703 A27 2.14637 -0.00000 -0.00000 0.00000 0.00000 2.14637 A28 2.11025 0.00001 0.00000 0.00000 0.00000 2.11025 A29 2.02655 -0.00000 0.00000 -0.00001 -0.00001 2.02654 A30 1.92047 -0.00001 0.00000 -0.00004 -0.00003 1.92043 A31 1.92919 0.00000 -0.00000 0.00003 0.00003 1.92922 A32 1.91808 0.00000 -0.00000 0.00002 0.00001 1.91810 A33 1.90217 0.00000 -0.00000 0.00002 0.00001 1.90218 A34 1.89906 0.00000 0.00000 -0.00002 -0.00001 1.89904 A35 1.89436 -0.00000 0.00000 -0.00001 -0.00001 1.89436 A36 1.98061 -0.00001 0.00000 -0.00003 -0.00002 1.98059 A37 2.11022 -0.00000 0.00000 -0.00001 -0.00001 2.11021 A38 2.19230 0.00001 -0.00000 0.00003 0.00003 2.19233 A39 2.08243 0.00000 -0.00000 0.00001 0.00001 2.08244 A40 2.03581 -0.00000 0.00000 -0.00001 -0.00001 2.03580 A41 2.16494 0.00000 0.00000 -0.00000 -0.00000 2.16494 A42 2.13213 0.00000 -0.00000 0.00000 0.00000 2.13213 A43 2.05903 -0.00000 0.00000 -0.00001 -0.00001 2.05902 A44 2.09200 0.00000 -0.00000 0.00001 0.00001 2.09201 A45 1.99639 -0.00000 0.00000 -0.00000 -0.00000 1.99639 A46 2.07687 -0.00000 -0.00000 -0.00000 -0.00000 2.07687 A47 2.20984 0.00000 0.00000 0.00000 0.00000 2.20984 A48 2.04386 0.00000 -0.00000 0.00001 0.00001 2.04387 A49 2.11481 -0.00000 0.00000 -0.00000 -0.00000 2.11481 A50 2.12451 -0.00000 0.00000 -0.00001 -0.00001 2.12450 A51 2.06780 0.00000 -0.00000 0.00000 0.00000 2.06781 A52 2.12337 -0.00000 0.00000 -0.00002 -0.00001 2.12335 A53 2.09201 0.00000 -0.00000 0.00001 0.00001 2.09202 A54 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A55 2.14333 0.00000 -0.00000 0.00002 0.00001 2.14334 A56 2.21260 -0.00000 0.00000 -0.00002 -0.00001 2.21259 A57 1.92766 -0.00000 0.00000 -0.00001 -0.00001 1.92765 A58 2.10818 -0.00000 0.00001 -0.00003 -0.00002 2.10816 A59 2.24732 0.00001 -0.00001 0.00004 0.00003 2.24735 A60 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08457 0.00000 -0.00000 0.00001 0.00001 2.08458 A62 2.13108 -0.00000 0.00000 -0.00000 -0.00000 2.13107 A63 2.12534 0.00000 0.00000 0.00001 0.00001 2.12535 A64 2.08758 -0.00000 -0.00000 -0.00001 -0.00001 2.08757 A65 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A66 2.00089 0.00000 -0.00000 0.00001 0.00000 2.00089 A67 2.12556 -0.00000 0.00000 -0.00002 -0.00001 2.12554 A68 2.15673 0.00000 -0.00000 0.00001 0.00001 2.15674 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.09884 0.00000 -0.00000 0.00001 0.00001 2.09885 A71 2.07299 -0.00000 0.00000 -0.00001 -0.00001 2.07299 A72 2.10840 0.00000 -0.00000 0.00000 0.00000 2.10840 A73 2.07438 0.00000 -0.00000 0.00000 0.00000 2.07438 A74 2.10041 -0.00000 0.00000 -0.00001 -0.00000 2.10040 A75 2.09399 -0.00000 -0.00000 0.00000 0.00000 2.09399 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.08870 0.00000 -0.00000 0.00000 0.00000 2.08870 A78 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.08822 0.00000 -0.00000 0.00000 0.00000 2.08822 A81 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A82 2.09679 0.00000 -0.00000 0.00000 0.00000 2.09679 A83 2.10033 -0.00000 -0.00000 0.00000 -0.00000 2.10033 A84 3.14028 -0.00000 -0.00000 -0.00000 -0.00001 3.14027 A85 3.14111 -0.00001 -0.00010 -0.00010 -0.00020 3.14091 D1 0.00787 -0.00000 0.00000 -0.00005 -0.00005 0.00783 D2 -3.12279 -0.00000 0.00000 -0.00001 -0.00001 -3.12280 D3 -0.00808 0.00000 -0.00000 0.00002 0.00002 -0.00806 D4 3.12581 -0.00000 0.00001 -0.00004 -0.00003 3.12577 D5 -2.79046 0.00000 -0.00002 0.00002 0.00000 -2.79046 D6 -0.70677 -0.00000 -0.00001 -0.00004 -0.00005 -0.70682 D7 1.41437 0.00000 -0.00002 0.00002 0.00001 1.41438 D8 3.05658 -0.00000 -0.00001 -0.00009 -0.00009 3.05649 D9 0.01042 -0.00000 -0.00003 -0.00004 -0.00007 0.01035 D10 -1.03893 -0.00000 -0.00004 0.00009 0.00006 -1.03888 D11 1.04171 0.00000 -0.00004 0.00017 0.00013 1.04184 D12 3.10573 0.00000 -0.00004 0.00015 0.00010 3.10583 D13 1.98445 -0.00000 -0.00001 0.00003 0.00002 1.98447 D14 -2.21810 0.00000 -0.00001 0.00011 0.00010 -2.21800 D15 -0.15407 0.00000 -0.00001 0.00009 0.00007 -0.15400 D16 -0.01541 -0.00000 0.00003 -0.00002 0.00001 -0.01540 D17 3.12957 0.00000 0.00001 0.00003 0.00003 3.12960 D18 -3.04886 0.00000 -0.00000 0.00003 0.00003 -3.04883 D19 0.09611 0.00000 -0.00002 0.00008 0.00006 0.09617 D20 -0.00534 0.00000 -0.00001 0.00007 0.00007 -0.00527 D21 3.12472 0.00000 -0.00000 0.00003 0.00002 3.12474 D22 -0.00114 -0.00000 0.00000 -0.00006 -0.00005 -0.00119 D23 -3.12948 -0.00000 0.00001 -0.00006 -0.00005 -3.12953 D24 -0.00240 0.00000 0.00003 0.00008 0.00011 -0.00229 D25 3.13373 -0.00000 0.00001 -0.00001 -0.00001 3.13373 D26 0.01295 0.00000 -0.00001 0.00007 0.00006 0.01301 D27 -3.13219 0.00000 0.00001 0.00002 0.00003 -3.13216 D28 -0.00649 -0.00000 -0.00001 -0.00010 -0.00011 -0.00660 D29 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D30 -0.88506 0.00000 0.00003 0.00015 0.00018 -0.88488 D31 1.28360 0.00000 0.00003 0.00014 0.00017 1.28377 D32 -2.95550 0.00000 0.00002 0.00015 0.00017 -2.95532 D33 -2.95106 0.00000 0.00002 0.00015 0.00017 -2.95089 D34 -0.78240 0.00000 0.00003 0.00013 0.00016 -0.78224 D35 1.26169 -0.00000 0.00002 0.00014 0.00016 1.26185 D36 1.20938 0.00000 0.00003 0.00015 0.00018 1.20956 D37 -2.90514 0.00000 0.00003 0.00013 0.00016 -2.90498 D38 -0.86106 0.00000 0.00002 0.00015 0.00017 -0.86089 D39 1.22148 0.00000 0.00001 -0.00001 -0.00000 1.22148 D40 -0.86191 0.00000 0.00001 -0.00005 -0.00004 -0.86195 D41 -2.96233 0.00000 0.00002 -0.00006 -0.00004 -2.96237 D42 -3.01254 0.00000 0.00001 -0.00002 -0.00001 -3.01255 D43 1.18724 0.00000 0.00001 -0.00005 -0.00005 1.18720 D44 -0.91317 0.00000 0.00002 -0.00006 -0.00005 -0.91322 D45 -0.90222 -0.00000 0.00001 -0.00004 -0.00003 -0.90225 D46 -2.98562 -0.00000 0.00001 -0.00008 -0.00007 -2.98569 D47 1.19715 -0.00000 0.00002 -0.00009 -0.00008 1.19708 D48 -3.06107 -0.00000 0.00001 -0.00006 -0.00005 -3.06111 D49 0.08603 -0.00000 0.00000 -0.00003 -0.00002 0.08601 D50 1.16513 -0.00000 0.00001 -0.00006 -0.00005 1.16507 D51 -1.97096 -0.00000 0.00001 -0.00003 -0.00003 -1.97099 D52 -0.95688 0.00000 0.00001 -0.00000 0.00001 -0.95687 D53 2.19022 0.00000 0.00000 0.00003 0.00003 2.19025 D54 1.11696 -0.00000 -0.00000 -0.00003 -0.00004 1.11693 D55 -0.98482 -0.00000 0.00000 -0.00005 -0.00005 -0.98486 D56 -3.07535 -0.00000 0.00000 -0.00007 -0.00006 -3.07542 D57 -1.06590 0.00000 0.00000 -0.00004 -0.00004 -1.06594 D58 3.11550 0.00000 0.00001 -0.00005 -0.00005 3.11545 D59 1.02496 -0.00000 0.00001 -0.00007 -0.00007 1.02490 D60 -3.12352 0.00000 -0.00001 -0.00001 -0.00002 -3.12354 D61 1.05789 0.00000 -0.00000 -0.00002 -0.00003 1.05786 D62 -1.03265 -0.00000 -0.00000 -0.00004 -0.00005 -1.03270 D63 1.84936 -0.00000 0.00000 -0.00003 -0.00003 1.84933 D64 -1.27990 -0.00000 -0.00000 0.00001 0.00001 -1.27989 D65 -2.25738 0.00000 -0.00000 -0.00002 -0.00002 -2.25740 D66 0.89654 0.00000 -0.00000 0.00003 0.00003 0.89657 D67 -0.18331 -0.00000 0.00001 -0.00005 -0.00004 -0.18336 D68 2.97061 0.00000 0.00001 -0.00001 -0.00000 2.97061 D69 0.00465 -0.00000 -0.00000 0.00002 0.00002 0.00466 D70 3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14159 D71 3.14098 -0.00000 0.00000 -0.00001 -0.00001 3.14097 D72 -0.00530 0.00000 -0.00000 0.00002 0.00001 -0.00528 D73 3.14053 -0.00000 0.00001 -0.00003 -0.00002 3.14051 D74 0.00691 -0.00000 0.00001 -0.00004 -0.00003 0.00687 D75 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D76 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12955 D77 3.13969 0.00000 -0.00000 0.00001 0.00000 3.13970 D78 0.00046 0.00000 -0.00000 0.00001 0.00001 0.00047 D79 0.00267 -0.00000 0.00000 -0.00002 -0.00002 0.00265 D80 -3.13657 -0.00000 0.00000 -0.00001 -0.00001 -3.13658 D81 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D82 3.14108 -0.00000 0.00000 -0.00001 -0.00001 3.14107 D83 3.13304 -0.00000 -0.00000 0.00000 0.00000 3.13304 D84 -0.00863 0.00000 -0.00000 0.00000 0.00000 -0.00863 D85 0.00708 -0.00000 -0.00000 0.00002 0.00001 0.00710 D86 -3.12602 0.00000 -0.00001 0.00008 0.00007 -3.12595 D87 3.13424 -0.00000 -0.00000 0.00001 0.00001 3.13425 D88 0.00114 0.00000 -0.00001 0.00008 0.00006 0.00120 D89 -2.94968 -0.00000 0.00001 -0.00009 -0.00008 -2.94977 D90 0.19536 -0.00000 0.00001 -0.00008 -0.00007 0.19529 D91 0.20694 -0.00000 0.00001 -0.00009 -0.00008 0.20687 D92 -2.93120 -0.00000 0.00001 -0.00008 -0.00007 -2.93126 D93 -3.14100 -0.00000 0.00000 -0.00002 -0.00002 -3.14102 D94 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D95 -0.00177 -0.00000 0.00000 -0.00003 -0.00003 -0.00180 D96 3.14063 0.00000 0.00000 -0.00001 -0.00000 3.14062 D97 3.13995 0.00000 -0.00000 0.00004 0.00003 3.13998 D98 -0.00246 0.00000 -0.00000 0.00001 0.00001 -0.00245 D99 -0.00156 0.00000 -0.00000 0.00003 0.00003 -0.00153 D100 3.13921 0.00000 -0.00000 0.00001 0.00001 3.13922 D101 -3.12875 0.00000 0.00000 -0.00001 -0.00001 -3.12876 D102 0.02727 0.00000 0.00000 -0.00001 -0.00000 0.02727 D103 0.00942 -0.00000 0.00000 -0.00002 -0.00002 0.00941 D104 -3.11774 -0.00000 0.00000 -0.00001 -0.00001 -3.11775 D105 3.12991 -0.00000 -0.00000 0.00001 0.00001 3.12992 D106 -0.01050 0.00000 -0.00000 0.00001 0.00001 -0.01049 D107 -0.00834 0.00000 -0.00000 0.00002 0.00002 -0.00832 D108 3.13443 0.00000 -0.00000 0.00002 0.00002 3.13445 D109 -0.00423 -0.00000 -0.00000 0.00000 0.00000 -0.00423 D110 -3.13861 0.00000 0.00000 0.00001 0.00001 -3.13860 D111 3.12314 -0.00000 -0.00000 -0.00000 -0.00000 3.12314 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00209 D114 -3.13854 -0.00000 -0.00000 -0.00000 -0.00000 -3.13855 D115 -3.14069 0.00000 0.00000 -0.00001 -0.00000 -3.14070 D116 0.00186 -0.00000 -0.00000 -0.00001 -0.00001 0.00185 D117 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00217 D118 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14092 D119 3.13224 0.00000 -0.00000 0.00001 0.00001 3.13224 D120 -0.00651 0.00000 0.00000 0.00001 0.00001 -0.00650 D121 0.00325 -0.00000 -0.00000 -0.00001 -0.00001 0.00323 D122 -3.14120 -0.00000 -0.00000 -0.00001 -0.00001 -3.14121 D123 -3.13930 -0.00000 0.00000 -0.00001 -0.00001 -3.13931 D124 -0.00056 -0.00000 -0.00000 -0.00001 -0.00001 -0.00057 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-7.020769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7659 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7264 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4144 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9734 -DE/DX = 0.0 ! ! R7 R(5,7) 1.36 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4542 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3485 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2937 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3817 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3252 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3225 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3576 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1559 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5679 -DE/DX = 0.0 ! ! R17 R(10,12) 1.553 -DE/DX = 0.0 ! ! R18 R(10,13) 1.539 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5365 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0924 -DE/DX = 0.0 ! ! R22 R(12,33) 1.09 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0873 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3977 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0887 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0917 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3842 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3923 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4726 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3859 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0813 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3849 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0821 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0791 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0782 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0791 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3861 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0832 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0821 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.083 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4022 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0831 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4294 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.0006 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.167 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2198 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2198 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2809 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6849 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7617 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9461 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2337 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.8042 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.685 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.3744 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2474 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4443 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3135 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.9605 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3799 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5123 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0095 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4651 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.1976 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6537 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.723 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3887 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.5595 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2654 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.978 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9085 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1128 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0346 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5345 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8981 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9862 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.808 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.539 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.4806 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9067 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6094 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3146 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.643 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0419 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1619 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9739 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8626 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3848 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.996 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6143 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1046 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1698 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7255 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4765 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.66 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8635 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4231 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8039 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7727 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4465 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7898 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.7619 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4611 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4372 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1017 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7731 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6094 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6172 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6424 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7854 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5714 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9665 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2546 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7738 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8022 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8532 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3445 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9769 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3481 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6736 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.1124 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2416 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.646 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5225 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1372 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3401 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9249 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9724 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4512 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.9225 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.4627 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0955 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.8815 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.495 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.0375 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 175.1293 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.597 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.5264 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 59.6854 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.9454 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.7004 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.0878 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -8.8278 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.8828 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.311 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -174.6869 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 5.5069 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3058 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0333 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0653 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.3061 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1377 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.5497 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.742 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4614 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3718 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9471 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -50.7102 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.5451 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.3375 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.0834 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -44.8282 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.2893 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 69.2924 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.4524 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.3349 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 69.9859 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -49.3841 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.7289 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -172.6061 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.0239 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -52.321 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -51.6933 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -171.0633 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.5918 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.3861 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.9294 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.7568 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.9276 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.8251 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.4905 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9974 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.4258 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.2049 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0718 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5051 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.726 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9645 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6124 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.1667 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.9605 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.3329 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3385 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 51.3681 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.5031 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2035 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.2662 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -180.0019 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.9647 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3034 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9391 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3957 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2339 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3095 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8912 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0261 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1527 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7124 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0248 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9705 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5102 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4945 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.4058 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1075 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.5785 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0652 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.0044 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 11.1933 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.857 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -167.9453 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9659 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0803 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1015 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9447 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9058 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1409 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0896 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8638 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.2644 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.5623 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5398 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6335 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.3308 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.6017 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4777 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.5898 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2425 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8289 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9428 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6436 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.12 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8252 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9485 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.1063 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1254 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9623 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4638 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3731 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.186 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9774 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8684 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712439 -1.634979 2.590792 2 9 0 -3.539071 -1.005096 1.780938 3 9 0 -7.035325 -1.023552 -1.348921 4 8 0 -0.848447 0.260134 -1.304495 5 7 0 -2.110382 2.025218 0.721609 6 7 0 1.560135 -1.075506 0.228390 7 7 0 -1.840537 2.762572 -0.388877 8 7 0 -3.616120 3.620484 0.711582 9 7 0 8.672246 0.927132 -1.636588 10 6 0 -1.532274 -0.220276 -0.163446 11 6 0 -0.879135 -1.591275 0.226541 12 6 0 -1.364314 0.806142 0.989853 13 6 0 -3.023328 -0.439153 -0.475365 14 6 0 -0.790776 -2.532438 -0.984785 15 6 0 0.478903 -1.410201 0.854863 16 6 0 -3.952668 -0.819120 0.491105 17 6 0 -3.518301 -0.268522 -1.771298 18 6 0 2.650738 -0.964710 1.069482 19 6 0 -5.297794 -1.021893 0.235242 20 6 0 -4.861605 -0.460773 -2.082885 21 6 0 -3.179613 2.550020 1.353935 22 6 0 2.377702 -1.226565 2.389013 23 6 0 -5.727899 -0.833720 -1.068723 24 6 0 3.952626 -0.574427 0.502640 25 6 0 -2.770141 3.706135 -0.346775 26 6 0 5.139372 -0.662323 1.247400 27 6 0 4.019931 -0.096438 -0.815551 28 6 0 6.353797 -0.276139 0.702173 29 6 0 5.231249 0.291100 -1.369706 30 6 0 6.409545 0.206420 -0.614379 31 6 0 7.660235 0.604869 -1.180355 32 1 0 -1.531341 -2.040210 0.979112 33 1 0 -0.306897 1.056379 1.076196 34 1 0 -1.716355 0.404231 1.936853 35 1 0 -0.129178 -2.108978 -1.738667 36 1 0 -1.778452 -2.684790 -1.424198 37 1 0 -0.395703 -3.501807 -0.674187 38 1 0 -1.003900 1.218784 -1.370229 39 1 0 -2.820766 0.015162 -2.547455 40 1 0 -5.979693 -1.312274 1.022592 41 1 0 -5.236186 -0.325946 -3.089067 42 1 0 -3.589647 2.127329 2.258236 43 1 0 3.044985 -1.195985 3.235428 44 1 0 -2.832104 4.476975 -1.099351 45 1 0 5.121309 -1.048204 2.259424 46 1 0 3.108400 -0.033437 -1.395369 47 1 0 7.263652 -0.350774 1.284823 48 1 0 5.272288 0.661242 -2.386771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.373551 0.000000 3 F 8.713383 4.692564 0.000000 4 O 4.604463 4.284875 6.318804 0.000000 5 N 4.985900 3.513706 6.151192 2.968686 0.000000 6 N 2.571486 5.330785 8.739139 3.151974 4.830161 7 N 5.893604 4.667809 6.499404 2.843377 1.360032 8 N 7.063126 4.748205 6.124027 4.797555 2.193678 9 N 9.369829 12.826895 15.830847 9.549805 11.091977 10 C 3.824389 2.902379 5.686315 1.414357 2.481889 11 C 2.850386 3.136083 6.379896 2.402650 3.852282 12 C 3.582594 2.938702 6.401408 2.414182 1.454207 13 C 4.978682 2.382684 4.147378 2.430343 2.887792 14 C 3.981185 4.187496 6.434573 2.811405 5.042358 15 C 1.765932 4.143168 7.840267 3.035573 4.303982 16 C 5.180496 1.367230 3.595868 3.745018 3.396676 17 C 6.228499 3.627858 3.621868 2.761432 3.668524 18 C 2.553556 6.230693 9.983585 4.402307 5.632845 19 C 6.484396 2.341488 2.351296 4.879659 4.436331 20 C 7.368309 4.120014 2.362305 4.151028 4.649146 21 C 5.847401 3.598665 5.911207 4.212501 1.348521 22 C 1.726446 5.952058 10.130076 5.124481 5.787678 23 C 7.450639 3.597347 1.350523 5.006112 4.946235 24 C 3.997995 7.612164 11.151909 5.197358 6.600467 25 C 7.020339 5.226291 6.447173 4.060180 2.098144 26 C 4.727420 8.701582 12.453699 6.573969 7.749727 27 C 4.990970 8.043999 11.106877 4.905845 6.666710 28 C 6.102315 9.978173 13.565921 7.495773 8.771484 29 C 6.309910 9.408782 12.336838 6.080124 7.828173 30 C 6.791236 10.304381 13.520980 7.290925 8.813741 31 C 8.216468 11.695542 14.786469 8.516568 10.054840 32 H 2.792181 2.396948 6.061945 3.312520 4.114523 33 H 3.252147 3.897857 7.448426 2.568068 2.077724 34 H 3.238064 2.309286 6.412980 3.358625 2.063898 35 H 4.435900 5.023300 7.001780 2.513671 5.202855 36 H 4.840122 4.024182 5.513628 3.090600 5.186408 37 H 3.920856 4.705525 7.119101 3.841153 5.952846 38 H 5.174888 4.615472 6.434797 0.973394 2.500084 39 H 6.450433 4.504650 4.503101 2.344143 3.902788 40 H 6.880990 2.574118 2.611857 5.849571 5.118692 41 H 8.328295 5.201768 2.598396 4.772886 5.460758 42 H 5.724814 3.168985 5.900198 4.867612 2.135386 43 H 2.459480 6.745500 11.075136 6.155485 6.578240 44 H 7.971005 6.232894 6.927132 4.664626 3.138135 45 H 4.460072 8.673695 12.680872 7.074691 8.006756 46 H 4.918846 7.431145 10.192039 3.968763 5.996277 47 H 6.802435 10.833885 14.555067 8.537208 9.686849 48 H 7.130287 9.888707 12.465673 6.228612 8.125655 6 7 8 9 10 6 N 0.000000 7 N 5.164924 0.000000 8 N 7.005671 2.258256 0.000000 9 N 7.620422 10.744497 12.797343 0.000000 10 C 3.232329 3.007195 4.456402 10.373954 0.000000 11 C 2.493203 4.501001 5.906673 10.051990 1.567903 12 C 3.559892 2.440349 3.615050 10.375228 1.553011 13 C 4.680636 3.414311 4.270937 11.832228 1.538974 14 C 3.020137 5.430860 6.979877 10.096646 2.563301 15 C 1.293658 4.933430 6.488262 8.877011 2.549061 16 C 5.525012 4.250175 4.457797 12.921491 2.577859 17 C 5.517291 3.730082 4.615044 12.249783 2.555742 18 C 1.381711 6.015895 7.773391 6.867346 4.424013 19 C 6.858143 5.163752 4.960503 14.229001 3.870489 20 C 6.852637 4.731434 5.100680 13.612148 3.850523 21 C 6.072603 2.208099 1.322516 12.330595 3.562402 22 C 2.315065 6.436103 7.888825 7.775935 4.776566 23 C 7.406511 5.339203 5.241090 14.518514 4.335793 24 C 2.459737 6.744709 8.656030 5.394978 5.536536 25 C 6.476589 1.325235 1.357622 11.845450 4.120998 26 C 3.744334 7.945214 9.761566 4.829591 6.833503 27 C 2.845871 6.534606 8.628843 4.833822 5.591740 28 C 4.882893 8.807454 10.704345 3.506120 7.933633 29 C 4.230673 7.555153 9.679488 3.509448 6.889253 30 C 5.086292 8.639942 10.673704 2.585373 7.966046 31 C 6.482240 9.774803 11.824955 1.155928 9.285322 32 H 3.324374 5.003370 6.038322 10.943501 2.148861 33 H 2.957959 2.722055 4.202205 9.380881 2.160581 34 H 3.980435 3.314546 3.931244 10.998452 2.198898 35 H 2.791264 5.336916 7.140673 9.310932 2.831465 36 H 4.057955 5.545222 6.906160 11.059303 2.779195 37 H 3.244516 6.435168 7.938417 10.137525 3.510142 38 H 3.793893 2.011540 4.114097 9.684205 1.950998 39 H 5.299733 3.628853 4.924658 11.565064 2.720136 40 H 7.585237 5.977393 5.478622 15.058735 4.730611 41 H 7.599826 5.325449 5.713480 14.040100 4.721164 42 H 6.395208 3.235757 2.149965 12.921460 3.950769 43 H 3.355826 7.257691 8.598749 7.740170 5.784086 44 H 7.203105 2.104081 2.151217 12.051560 4.962826 45 H 4.099732 8.366768 10.026721 5.629388 7.129231 46 H 2.473788 5.772579 7.937856 5.651306 4.805039 47 H 5.845629 9.766291 11.596074 3.485947 8.915314 48 H 4.861629 7.681109 9.867153 3.491874 7.212650 11 12 13 14 15 11 C 0.000000 12 C 2.562353 0.000000 13 C 2.533302 2.539676 0.000000 14 C 1.536524 3.921003 3.102522 0.000000 15 C 1.507264 2.885802 3.870151 2.501161 0.000000 16 C 3.180067 3.096742 1.393597 3.887322 4.485591 17 C 3.564580 3.663130 1.397697 3.630884 4.917092 18 C 3.682816 4.388952 5.904049 4.303696 2.227418 19 C 4.455202 4.402661 2.453109 4.907487 5.822796 20 C 4.740417 4.824711 2.442099 4.697795 6.168696 21 C 4.869655 2.543419 3.507980 6.083382 5.414533 22 C 3.926358 4.482435 6.164074 4.809061 2.448014 23 C 5.075639 5.095857 2.796866 5.221865 6.523565 24 C 4.945314 5.514816 7.045476 5.342855 3.590172 25 C 5.653949 3.488965 4.155003 6.576073 6.178763 26 C 6.174749 6.672380 8.345502 6.606560 4.736389 27 C 5.226982 5.750150 7.059793 5.394964 4.129786 28 C 7.366893 7.798931 9.452176 7.679950 5.985297 29 C 6.590002 7.023833 8.334936 6.662230 5.516151 30 C 7.554052 7.960283 9.455960 7.712532 6.320177 31 C 8.928787 9.284007 10.757579 9.016680 7.731374 32 H 1.092374 2.851269 2.627720 2.155833 2.110316 33 H 2.838916 1.090047 3.467413 4.166700 2.598171 34 H 2.758287 1.087325 2.870239 4.244607 3.046642 35 H 2.166216 4.179510 3.572163 1.088746 2.753988 36 H 2.174737 4.264476 2.737313 1.091695 3.451716 37 H 2.166829 4.718650 4.040271 1.091892 2.734546 38 H 3.234450 2.422840 2.761815 3.776990 3.749840 39 H 3.747749 3.906335 2.130960 3.612903 4.949267 40 H 5.169839 5.078433 3.427289 5.695896 6.461516 41 H 5.619449 5.736777 3.426513 5.390574 7.027975 42 H 5.030177 2.882089 3.792114 6.329636 5.571057 43 H 4.960683 5.337886 7.153125 5.857419 3.506815 44 H 6.511201 4.471487 4.959258 7.301509 7.031399 45 H 6.358684 6.863943 8.613079 6.905113 4.863719 46 H 4.577978 5.138029 6.213622 4.649426 3.724685 47 H 8.304443 8.710181 10.436859 8.647807 6.880411 48 H 7.052888 7.447621 8.583798 6.994705 6.146186 16 17 18 19 20 16 C 0.000000 17 C 2.368608 0.000000 18 C 6.630286 6.827280 0.000000 19 C 1.384177 2.785744 7.992396 0.000000 20 C 2.753181 1.392304 8.162516 2.424631 0.000000 21 C 3.562751 4.222082 6.813754 4.300782 4.868850 22 C 6.621303 7.279347 1.372691 7.974576 8.543528 23 C 2.363201 2.386500 8.648158 1.385902 1.384948 24 C 7.909089 7.815314 1.472598 9.265096 9.186323 25 C 4.751668 4.287996 7.294416 5.392775 4.975080 26 C 9.124789 9.177305 2.513243 10.492292 10.542815 27 C 8.111224 7.600527 2.486349 9.422348 8.978895 28 C 10.322916 10.177251 3.784400 11.684765 11.557503 29 C 9.436076 8.776621 3.766395 10.731289 10.145917 30 C 10.471355 10.006306 4.282004 11.802220 11.385976 31 C 11.818674 11.228165 5.711427 13.136240 12.599469 32 H 2.755365 3.827747 4.319104 3.971962 4.791775 33 H 4.141434 4.491848 3.582242 5.471332 5.746904 34 H 2.930507 4.177319 4.658094 4.213788 5.176787 35 H 4.610281 3.856747 4.113755 5.638499 5.023040 36 H 3.446204 2.997649 5.366082 4.231399 3.858232 37 H 4.605075 4.626921 4.331056 5.568441 5.583601 38 H 4.038917 2.948754 4.906752 5.102518 4.267396 39 H 3.348146 1.081412 6.631722 3.867112 2.146476 40 H 2.152791 3.867000 8.637554 1.081308 3.408690 41 H 3.835136 2.165858 8.938966 3.396935 1.082077 42 H 3.454866 4.688533 7.065143 4.114350 5.211668 43 H 7.525987 8.306878 2.213649 8.867547 9.557152 44 H 5.642148 4.841707 8.023549 6.172384 5.428403 45 H 9.247513 9.565432 2.743475 10.613940 10.902261 46 H 7.350835 6.641518 2.674362 8.619747 8.011009 47 H 11.254118 11.207013 4.658568 12.623072 12.584729 48 H 9.776168 8.861023 4.632702 11.019734 10.200345 21 22 23 24 25 21 C 0.000000 22 C 6.798362 0.000000 23 C 4.879828 8.821056 0.000000 24 C 7.832989 2.542455 9.810656 0.000000 25 C 2.096828 7.636514 5.466244 8.015005 0.000000 26 C 8.918297 3.041130 11.112667 1.403837 9.175250 27 C 7.971440 3.774034 9.778950 1.403791 7.796434 28 C 9.964832 4.422451 12.223515 2.427840 10.010246 29 C 9.124886 4.957218 11.020831 2.426868 8.759628 30 C 10.065718 5.227769 12.190400 2.809608 9.827830 31 C 11.300821 6.633227 13.465665 4.239053 10.913544 32 H 4.891575 4.234437 4.822898 5.696442 6.026034 33 H 3.249707 3.760638 6.128654 4.596960 3.887624 34 H 2.661828 4.430039 5.163186 5.928920 4.150661 35 H 6.369898 4.909261 5.781071 4.903002 6.536634 36 H 6.089705 5.825857 4.376180 6.404029 6.556539 37 H 6.963336 4.717170 5.975505 5.372378 7.596024 38 H 3.731888 5.616659 5.159441 5.593782 3.217760 39 H 4.666383 7.275622 3.370263 7.451815 4.297539 40 H 4.782002 8.468795 2.160096 9.973251 6.112350 41 H 5.678111 9.422938 2.140421 9.868960 5.464359 42 H 1.079145 6.846529 4.940505 8.201676 3.154409 43 H 7.504544 1.078248 9.778570 2.945892 8.407059 44 H 3.138874 8.475915 6.048970 8.609042 1.079076 45 H 9.092438 2.752451 11.350237 2.162539 9.574497 46 H 7.332942 4.034727 8.878476 2.146584 7.045650 47 H 10.838873 5.085150 13.211843 3.409504 10.945209 48 H 9.433716 5.894961 11.179279 3.408383 8.838190 26 27 28 29 30 26 C 0.000000 27 C 2.414361 0.000000 28 C 1.386087 2.789750 0.000000 29 C 2.786880 1.387286 2.423749 0.000000 30 C 2.415424 2.417115 1.403311 1.402166 0.000000 31 C 3.722166 3.725148 2.454968 2.456477 1.429447 32 H 6.816815 6.149446 8.084803 7.528916 8.405012 33 H 5.713589 4.860981 6.802966 6.102389 6.977899 34 H 6.972366 6.382114 8.192356 7.695150 8.519282 35 H 6.226317 4.702931 7.165609 5.884784 7.027089 36 H 7.686618 6.378970 8.743942 7.615431 8.721134 37 H 6.510931 5.578023 7.606250 6.821471 7.750220 38 H 6.937603 5.222677 7.788796 6.303783 7.520329 39 H 8.844417 7.057414 9.737430 8.142369 9.432497 40 H 11.140313 10.239605 12.381083 11.574935 12.588857 41 H 11.250347 9.534005 12.194412 10.625636 11.917657 42 H 9.219529 8.502881 10.347466 9.712975 10.579491 43 H 2.936581 4.309287 4.267520 5.310219 5.301699 44 H 9.770571 8.242999 10.498493 9.089131 10.192199 45 H 1.083246 3.402111 2.130760 3.869936 3.390040 46 H 3.391839 1.082149 3.871845 2.147666 3.400739 47 H 2.147330 3.872723 1.082999 3.404290 2.155675 48 H 3.869972 2.147373 3.404397 1.083102 2.154434 31 32 33 34 35 31 C 0.000000 32 H 9.805346 0.000000 33 H 8.292833 3.331299 0.000000 34 H 9.883203 2.631879 1.775556 0.000000 35 H 8.267505 3.058940 4.239637 4.727028 0.000000 36 H 9.998506 2.500489 4.734320 4.565366 1.774980 37 H 9.056441 2.481801 4.883522 4.880449 1.773168 38 H 8.687933 4.051992 2.548957 3.479637 3.460474 39 H 10.586222 4.280637 4.531503 4.634665 3.522890 40 H 13.949052 4.507728 6.147682 4.685969 6.518268 41 H 13.070091 5.763216 6.599858 6.179178 5.575331 42 H 11.861772 4.820909 3.649739 2.565458 6.774686 43 H 6.636471 5.171696 4.579360 5.188193 5.970803 44 H 11.184317 6.963167 4.775997 5.201026 7.147679 45 H 4.583762 6.846972 5.940936 6.997662 6.684129 46 H 4.601398 5.585025 4.354376 5.879925 3.861041 47 H 2.673506 8.961002 7.703040 9.035248 8.178429 48 H 2.675987 8.057071 6.578418 8.221978 6.104915 36 37 38 39 40 36 H 0.000000 37 H 1.772576 0.000000 38 H 3.980041 4.810234 0.000000 39 H 3.104491 4.664669 2.477008 0.000000 40 H 5.051832 6.233302 6.073743 4.948348 0.000000 41 H 4.504649 6.272799 4.822120 2.498790 4.293179 42 H 6.324337 7.105459 4.547229 5.305384 4.366922 43 H 6.869803 5.695633 6.590648 8.325602 9.292738 44 H 7.246143 8.353309 3.745867 4.690939 6.922815 45 H 7.990881 6.712947 7.472068 9.344163 11.172812 46 H 5.559840 4.982814 4.298803 6.040255 9.490806 47 H 9.723479 8.510725 8.824128 10.794246 13.280791 48 H 7.863549 7.238097 6.382378 8.120392 11.921644 41 42 43 44 45 41 H 0.000000 42 H 6.109280 0.000000 43 H 10.456290 7.484494 0.000000 44 H 5.727708 4.167504 9.247321 0.000000 45 H 11.679286 9.271718 2.299031 10.250159 0.000000 46 H 8.519759 7.929790 4.774915 7.464653 4.294073 47 H 13.243016 11.175089 4.724022 11.441842 2.454768 48 H 10.578081 10.112338 6.326080 9.049776 4.952991 46 47 48 46 H 0.000000 47 H 4.954820 0.000000 48 H 2.479489 4.297710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820933 0.0621805 0.0595284 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.90728 -24.72402 -24.71145 -19.13849 -14.42702 Alpha occ. eigenvalues -- -14.36515 -14.33498 -14.32650 -14.31726 -10.29491 Alpha occ. eigenvalues -- -10.28997 -10.27951 -10.26319 -10.26220 -10.24829 Alpha occ. eigenvalues -- -10.24253 -10.23841 -10.23003 -10.22819 -10.22052 Alpha occ. eigenvalues -- -10.21844 -10.21695 -10.21421 -10.21308 -10.21083 Alpha occ. eigenvalues -- -10.20989 -10.20763 -10.20577 -10.20508 -10.19815 Alpha occ. eigenvalues -- -10.17562 -7.99361 -5.95620 -5.95264 -5.94992 Alpha occ. eigenvalues -- -1.26095 -1.25134 -1.10948 -1.05489 -0.99433 Alpha occ. eigenvalues -- -0.93245 -0.91937 -0.90299 -0.89163 -0.87262 Alpha occ. eigenvalues -- -0.84378 -0.82591 -0.81492 -0.79331 -0.78803 Alpha occ. eigenvalues -- -0.77994 -0.76544 -0.74599 -0.69250 -0.67378 Alpha occ. eigenvalues -- -0.66299 -0.65776 -0.65598 -0.64464 -0.62710 Alpha occ. eigenvalues -- -0.62102 -0.60779 -0.59073 -0.57515 -0.56735 Alpha occ. eigenvalues -- -0.56260 -0.55631 -0.54467 -0.53541 -0.52276 Alpha occ. eigenvalues -- -0.51797 -0.50886 -0.49841 -0.49357 -0.49079 Alpha occ. eigenvalues -- -0.48363 -0.47747 -0.47481 -0.46853 -0.46229 Alpha occ. eigenvalues -- -0.45844 -0.45640 -0.45266 -0.44919 -0.44324 Alpha occ. eigenvalues -- -0.43319 -0.42176 -0.41809 -0.41299 -0.40937 Alpha occ. eigenvalues -- -0.39965 -0.39250 -0.39031 -0.38638 -0.38399 Alpha occ. eigenvalues -- -0.37946 -0.37729 -0.37008 -0.36740 -0.36160 Alpha occ. eigenvalues -- -0.34564 -0.34192 -0.32094 -0.31405 -0.30981 Alpha occ. eigenvalues -- -0.30464 -0.29955 -0.29512 -0.29200 -0.28708 Alpha occ. eigenvalues -- -0.28579 -0.27472 -0.24658 Alpha virt. eigenvalues -- -0.08191 -0.05347 -0.04717 -0.03898 -0.03329 Alpha virt. eigenvalues -- -0.03041 -0.02441 -0.01917 -0.00771 -0.00561 Alpha virt. eigenvalues -- 0.00000 0.00224 0.00545 0.01107 0.01296 Alpha virt. eigenvalues -- 0.01464 0.01774 0.01861 0.02001 0.02213 Alpha virt. eigenvalues -- 0.02538 0.02844 0.03630 0.03824 0.04063 Alpha virt. eigenvalues -- 0.04484 0.04625 0.04745 0.04997 0.05713 Alpha virt. eigenvalues -- 0.05989 0.06031 0.06246 0.06847 0.06929 Alpha virt. eigenvalues -- 0.07506 0.07757 0.07934 0.08222 0.08362 Alpha virt. eigenvalues -- 0.08627 0.08904 0.08996 0.09475 0.09664 Alpha virt. eigenvalues -- 0.09874 0.09993 0.10179 0.10466 0.10720 Alpha virt. eigenvalues -- 0.10845 0.11153 0.11289 0.11389 0.11605 Alpha virt. eigenvalues -- 0.11786 0.11901 0.11968 0.12335 0.12433 Alpha virt. eigenvalues -- 0.12555 0.12726 0.12833 0.12982 0.13382 Alpha virt. eigenvalues -- 0.13506 0.13622 0.13843 0.13993 0.14091 Alpha virt. eigenvalues -- 0.14406 0.14520 0.14773 0.15085 0.15482 Alpha virt. eigenvalues -- 0.15510 0.15739 0.15828 0.16084 0.16131 Alpha virt. eigenvalues -- 0.16259 0.16772 0.16987 0.17095 0.17207 Alpha virt. eigenvalues -- 0.17373 0.17877 0.17925 0.18113 0.18420 Alpha virt. eigenvalues -- 0.18760 0.18979 0.19109 0.19315 0.19646 Alpha virt. eigenvalues -- 0.19865 0.19949 0.20356 0.20592 0.21015 Alpha virt. eigenvalues -- 0.21155 0.21244 0.21822 0.22074 0.22239 Alpha virt. eigenvalues -- 0.22420 0.22651 0.22758 0.23126 0.23525 Alpha virt. eigenvalues -- 0.23619 0.23847 0.23995 0.24144 0.24392 Alpha virt. eigenvalues -- 0.24721 0.25065 0.25152 0.25432 0.25639 Alpha virt. eigenvalues -- 0.25800 0.25848 0.26016 0.26261 0.26698 Alpha virt. eigenvalues -- 0.26905 0.27053 0.27314 0.27508 0.27615 Alpha virt. eigenvalues -- 0.27831 0.27958 0.28236 0.28326 0.28606 Alpha virt. eigenvalues -- 0.28870 0.29070 0.29182 0.29552 0.30041 Alpha virt. eigenvalues -- 0.30231 0.30422 0.30538 0.30677 0.30756 Alpha virt. eigenvalues -- 0.31427 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2.71844 Alpha virt. eigenvalues -- 2.72132 2.72894 2.73652 2.74740 2.75394 Alpha virt. eigenvalues -- 2.75872 2.76348 2.77191 2.78389 2.78965 Alpha virt. eigenvalues -- 2.79273 2.80210 2.80497 2.81557 2.81925 Alpha virt. eigenvalues -- 2.82063 2.84108 2.84569 2.85459 2.85625 Alpha virt. eigenvalues -- 2.85916 2.86912 2.88433 2.89260 2.90517 Alpha virt. eigenvalues -- 2.90822 2.91329 2.92782 2.93267 2.94892 Alpha virt. eigenvalues -- 2.95778 2.96595 2.97505 2.98237 2.98774 Alpha virt. eigenvalues -- 2.99135 3.01125 3.02632 3.03752 3.05526 Alpha virt. eigenvalues -- 3.06251 3.07726 3.08285 3.09412 3.09975 Alpha virt. eigenvalues -- 3.11427 3.12991 3.13681 3.14176 3.15414 Alpha virt. eigenvalues -- 3.16775 3.18428 3.19760 3.20071 3.20614 Alpha virt. eigenvalues -- 3.21345 3.24496 3.25642 3.27100 3.29318 Alpha virt. eigenvalues -- 3.32896 3.34894 3.36534 3.38940 3.42556 Alpha virt. eigenvalues -- 3.43113 3.46737 3.49466 3.51380 3.53260 Alpha virt. eigenvalues -- 3.54503 3.56013 3.57144 3.57492 3.61092 Alpha virt. eigenvalues -- 3.63316 3.66475 3.68204 3.70054 3.73894 Alpha virt. eigenvalues -- 3.76931 3.76992 3.78174 3.81401 3.81517 Alpha virt. eigenvalues -- 3.82882 3.84011 3.84888 3.88650 3.90573 Alpha virt. eigenvalues -- 3.92552 3.92796 3.93902 3.94265 3.96889 Alpha virt. eigenvalues -- 3.98642 3.98738 4.00723 4.01259 4.03321 Alpha virt. eigenvalues -- 4.05808 4.06357 4.07094 4.09703 4.11297 Alpha virt. eigenvalues -- 4.12775 4.15046 4.16080 4.18700 4.20110 Alpha virt. eigenvalues -- 4.23890 4.28143 4.33055 4.46034 4.47762 Alpha virt. eigenvalues -- 4.58554 4.62256 4.66433 4.80396 4.80910 Alpha virt. eigenvalues -- 4.82325 4.85729 4.86866 5.07312 5.09022 Alpha virt. eigenvalues -- 5.23779 5.42250 5.50572 5.71659 6.32023 Alpha virt. eigenvalues -- 6.38697 6.42851 6.51038 6.70661 6.79257 Alpha virt. eigenvalues -- 8.05581 17.30766 17.50180 17.53695 23.55496 Alpha virt. eigenvalues -- 23.58460 23.75340 23.77190 23.85562 23.86545 Alpha virt. eigenvalues -- 23.88509 23.89842 23.92175 23.93561 23.93757 Alpha virt. eigenvalues -- 23.94542 23.97019 24.00296 24.00876 24.05608 Alpha virt. eigenvalues -- 24.07683 24.07802 24.09167 24.15888 24.16140 Alpha virt. eigenvalues -- 24.46344 35.48255 35.52567 35.65856 35.67890 Alpha virt. eigenvalues -- 35.89484 50.00494 66.78490 66.82060 189.24528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 20.299281 -0.007867 0.000014 0.008009 -0.080718 0.419490 2 F -0.007867 8.983570 -0.000747 0.000486 0.015518 -0.000057 3 F 0.000014 -0.000747 9.136174 0.000008 -0.000004 0.000000 4 O 0.008009 0.000486 0.000008 7.815089 0.022867 0.012645 5 N -0.080718 0.015518 -0.000004 0.022867 8.657584 -0.023303 6 N 0.419490 -0.000057 0.000000 0.012645 -0.023303 6.945622 7 N -0.008734 -0.007844 -0.000035 0.077682 -0.077972 -0.000141 8 N 0.001137 0.000023 0.000097 -0.002206 0.063115 -0.000539 9 N 0.000034 -0.000000 0.000000 -0.000000 -0.000000 0.000010 10 C -0.547847 -0.075004 0.002795 0.632709 -0.871636 -0.245584 11 C 0.380805 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0.919165 -0.000157 -0.000000 0.003953 0.005948 0.537972 28 C -0.259944 0.000003 -0.000000 -0.000540 -0.000228 -0.070833 29 C 0.232905 -0.000014 -0.000000 0.006463 0.004005 0.170105 30 C -0.013066 0.000001 0.000000 0.000988 0.000396 0.008087 31 C -0.015605 0.000000 -0.000000 0.000093 0.000019 -0.002321 32 H -0.110961 0.003789 0.000085 0.017661 -0.013083 -0.012200 33 H -0.018560 0.004591 -0.000001 0.007991 0.152036 -0.009273 34 H -0.102233 -0.040869 -0.000243 0.003481 -0.035042 -0.011797 35 H 0.023880 0.000596 0.000016 -0.006439 -0.003881 -0.016493 36 H -0.017252 0.001634 -0.000482 0.004889 0.010764 0.035452 37 H 0.026541 -0.000875 -0.000008 -0.000128 -0.001978 -0.008590 38 H 0.000570 -0.000625 -0.000086 0.180897 -0.025145 -0.011852 39 H -0.000011 0.000787 0.001315 0.016204 0.002960 0.002900 40 H 0.001085 -0.013984 -0.018513 -0.000209 0.000255 -0.000133 41 H -0.000168 0.000665 -0.024471 0.000078 -0.002126 -0.000045 42 H 0.004970 0.000450 -0.000162 0.000339 -0.170970 -0.000068 43 H 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0.000943 11 C -0.022129 0.001878 0.000206 -0.006971 0.000163 0.000320 12 C -0.001924 -0.021060 -0.001282 0.004546 0.000022 -0.000938 13 C 0.006681 0.010381 -0.000317 0.000689 0.000023 -0.000011 14 C 0.003287 0.000499 0.000009 -0.001513 -0.000060 0.000839 15 C 0.182014 -0.000250 -0.062597 0.031396 0.003794 -0.004672 16 C 0.000258 -0.002036 -0.000007 -0.005800 0.000001 0.000044 17 C -0.002117 -0.007538 0.000174 0.004117 -0.000006 -0.000188 18 C -0.189977 0.000271 0.023893 -0.094613 -0.010966 0.006588 19 C -0.000486 -0.000633 0.000008 0.000403 0.000000 -0.000008 20 C -0.000237 -0.006925 -0.000002 0.000689 -0.000000 -0.000039 21 C -0.000771 0.036551 0.000032 -0.000000 -0.000004 -0.000025 22 C 0.568746 0.000022 -0.090790 0.036965 0.019898 -0.001488 23 C 0.000051 0.000001 -0.000001 -0.000283 -0.000000 0.000003 24 C -0.060598 0.000121 -0.020415 -0.247915 0.031126 0.099729 25 C -0.000019 0.448821 0.000008 0.000300 0.000001 0.000010 26 C -0.000767 0.000018 0.393989 -0.033631 -0.036672 0.027644 27 C -0.057902 -0.000088 -0.004513 0.419674 0.022496 0.004665 28 C 0.002324 0.000008 0.087009 -0.054624 0.262728 0.081025 29 C -0.014843 -0.000066 -0.034371 0.257620 0.065779 0.180107 30 C -0.003031 -0.000006 -0.026235 -0.062637 0.032312 0.008920 31 C 0.002484 0.000001 0.026974 0.067387 -0.095853 -0.124840 32 H 0.000225 -0.000222 0.000297 -0.001371 0.000012 0.000067 33 H -0.007274 -0.000196 -0.000147 -0.010746 -0.000019 0.000355 34 H 0.004792 0.000634 -0.000678 0.000860 0.000019 -0.000068 35 H -0.000437 -0.000032 0.000231 -0.007074 -0.000048 0.000706 36 H 0.000102 0.000077 -0.000051 -0.001137 0.000003 0.000076 37 H -0.001093 0.000009 0.000372 0.002232 -0.000031 -0.000128 38 H 0.000107 -0.002037 0.000038 -0.005440 -0.000022 0.000210 39 H -0.000030 0.000282 0.000012 0.000718 -0.000000 -0.000021 40 H -0.000008 -0.000031 0.000000 0.000005 -0.000000 -0.000000 41 H 0.000001 -0.000200 -0.000000 -0.000025 0.000000 -0.000000 42 H -0.000007 0.000934 0.000010 0.000007 -0.000000 0.000001 43 H 0.464730 0.000000 -0.018885 0.003035 0.004120 -0.000417 44 H 0.000000 0.505417 -0.000000 0.000028 0.000000 0.000000 45 H -0.018885 -0.000000 0.627379 -0.009144 -0.037009 0.004561 46 H 0.003035 0.000028 -0.009144 0.552958 0.004903 -0.038140 47 H 0.004120 0.000000 -0.037009 0.004903 0.533854 -0.005466 48 H -0.000417 0.000000 0.004561 -0.038140 -0.005466 0.535879 Mulliken charges: 1 1 S -0.098170 2 F -0.110748 3 F -0.158845 4 O -0.114012 5 N 0.229256 6 N 0.398315 7 N -0.121310 8 N -0.111822 9 N -0.158753 10 C 0.811284 11 C 0.096604 12 C -1.054709 13 C 0.843809 14 C -0.867795 15 C 0.238210 16 C -1.371751 17 C 0.029023 18 C -0.238741 19 C 0.322547 20 C -0.125213 21 C -0.071742 22 C -0.185907 23 C -0.872680 24 C 1.115949 25 C -0.087330 26 C -0.487346 27 C -0.233062 28 C -0.664161 29 C -0.728707 30 C 2.005920 31 C -1.800767 32 H 0.234669 33 H 0.317612 34 H 0.237468 35 H 0.206190 36 H 0.138496 37 H 0.165059 38 H 0.306060 39 H 0.212470 40 H 0.243508 41 H 0.224164 42 H 0.163999 43 H 0.294609 44 H 0.176095 45 H 0.083777 46 H 0.137017 47 H 0.207560 48 H 0.223899 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.098170 2 F -0.110748 3 F -0.158845 4 O 0.192047 5 N 0.229256 6 N 0.398315 7 N -0.121310 8 N -0.111822 9 N -0.158753 10 C 0.811284 11 C 0.331273 12 C -0.499629 13 C 0.843809 14 C -0.358050 15 C 0.238210 16 C -1.371751 17 C 0.241492 18 C -0.238741 19 C 0.566056 20 C 0.098952 21 C 0.092258 22 C 0.108702 23 C -0.872680 24 C 1.115949 25 C 0.088765 26 C -0.403569 27 C -0.096045 28 C -0.456601 29 C -0.504807 30 C 2.005920 31 C -1.800767 Electronic spatial extent (au): = 17430.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1171 Y= -2.5615 Z= 3.4953 Tot= 5.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8946 YY= -194.3956 ZZ= -174.4350 XY= -4.3243 XZ= 22.7022 YZ= -5.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6529 YY= 12.8462 ZZ= 32.8067 XY= -4.3243 XZ= 22.7022 YZ= -5.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -503.2122 YYY= 18.6261 ZZZ= -52.1944 XYY= 10.6555 XXY= -119.0832 XXZ= 188.9611 XZZ= -25.2733 YZZ= 17.4842 YYZ= -40.0105 XYZ= 23.5005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25975.4862 YYYY= -2947.3130 ZZZZ= -2044.3264 XXXY= -570.3505 XXXZ= 1400.9130 YYYX= 377.5111 YYYZ= 47.3511 ZZZX= 38.2876 ZZZY= 149.5862 XXYY= -3990.2823 XXZZ= -3525.7513 YYZZ= -838.4426 XXYZ= 50.5951 YYXZ= 55.7814 ZZXY= -11.2877 N-N= 3.093832968372D+03 E-N=-1.039599241176D+04 KE= 1.789791992183D+03 Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\25-Jul-2023\0\\# b3lyp/6-311++g(d,p) nosymm opt=(maxcycles =200) freq EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=170300 0) IOp(3/176=1261000)\\gaussian input\\0,1\S,0.7124390087,-1.634978972 ,2.5907920462\F,-3.5390705877,-1.0050964539,1.7809377289\F,-7.03532520 59,-1.0235523004,-1.3489214885\O,-0.848446955,0.2601335646,-1.30449489 98\N,-2.110381916,2.0252176731,0.7216090151\N,1.5601354227,-1.07550649 18,0.2283900487\N,-1.8405365687,2.7625719371,-0.3888772035\N,-3.616120 258,3.6204836837,0.7115821059\N,8.6722461939,0.9271324143,-1.636587934 \C,-1.5322742692,-0.2202756879,-0.1634463027\C,-0.8791347669,-1.591274 8547,0.22654067\C,-1.3643135742,0.8061424221,0.9898528936\C,-3.0233279 875,-0.4391534175,-0.4753652601\C,-0.7907755449,-2.5324384607,-0.98478 4768\C,0.4789033664,-1.4102012827,0.854862811\C,-3.9526682347,-0.81912 02764,0.4911051561\C,-3.518301133,-0.2685224255,-1.7712983809\C,2.6507 382485,-0.9647100328,1.0694815828\C,-5.2977942551,-1.0218931993,0.2352 423639\C,-4.8616045701,-0.4607725248,-2.0828854615\C,-3.1796134061,2.5 500198491,1.3539354485\C,2.3777017025,-1.2265649564,2.389013236\C,-5.7 278986718,-0.8337197225,-1.0687228544\C,3.9526263862,-0.5744265419,0.5 026397661\C,-2.7701405803,3.706134821,-0.3467750304\C,5.1393721685,-0. 662322727,1.2473996894\C,4.0199311149,-0.0964380637,-0.8155508943\C,6. 3537966557,-0.2761390737,0.7021731638\C,5.2312486253,0.2911002972,-1.3 697057859\C,6.4095445418,0.2064197258,-0.6143792591\C,7.660235144,0.60 48688944,-1.1803552322\H,-1.5313411598,-2.0402101563,0.9791122355\H,-0 .3068974828,1.0563792749,1.0761959923\H,-1.7163554594,0.4042308257,1.9 368529277\H,-0.1291778863,-2.1089777227,-1.7386668907\H,-1.7784516784, -2.6847896281,-1.4241977235\H,-0.3957027904,-3.5018067193,-0.67418713\ H,-1.0039003629,1.2187835421,-1.3702285484\H,-2.8207661458,0.015161981 7,-2.5474553611\H,-5.9796929012,-1.3122740312,1.0225921785\H,-5.236186 2657,-0.3259464646,-3.0890666947\H,-3.5896465083,2.1273294676,2.258235 7323\H,3.0449849092,-1.1959845522,3.2354277778\H,-2.8321043539,4.47697 51183,-1.0993507008\H,5.1213090384,-1.0482040438,2.2594235143\H,3.1084 002967,-0.0334367315,-1.395368644\H,7.2636515761,-0.3507744006,1.28482 31308\H,5.2722880806,0.6612424228,-2.3867707672\\Version=ES64L-G16RevA .03\HF=-1795.8615565\RMSD=7.336e-09\RMSF=4.920e-06\Dipole=-1.619811,-1 .0077691,1.3751706\Quadrupole=-33.9417904,9.5508095,24.3909809,-3.2149 932,16.8785088,-3.8023102\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 1 days 5 hours 17 minutes 39.3 seconds. Elapsed time: 0 days 7 hours 20 minutes 50.5 seconds. File lengths (MBytes): RWF= 426 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 03:41:43 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-311++G(d ,p) Freq ---------------------------------------------------------------------- 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=4,6=6,7=1111,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/6=200,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-117611.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7124390087,-1.634978972,2.5907920462 F,0,-3.5390705877,-1.0050964539,1.7809377289 F,0,-7.0353252059,-1.0235523004,-1.3489214885 O,0,-0.848446955,0.2601335646,-1.3044948998 N,0,-2.110381916,2.0252176731,0.7216090151 N,0,1.5601354227,-1.0755064918,0.2283900487 N,0,-1.8405365687,2.7625719371,-0.3888772035 N,0,-3.616120258,3.6204836837,0.7115821059 N,0,8.6722461939,0.9271324143,-1.636587934 C,0,-1.5322742692,-0.2202756879,-0.1634463027 C,0,-0.8791347669,-1.5912748547,0.22654067 C,0,-1.3643135742,0.8061424221,0.9898528936 C,0,-3.0233279875,-0.4391534175,-0.4753652601 C,0,-0.7907755449,-2.5324384607,-0.984784768 C,0,0.4789033664,-1.4102012827,0.854862811 C,0,-3.9526682347,-0.8191202764,0.4911051561 C,0,-3.518301133,-0.2685224255,-1.7712983809 C,0,2.6507382485,-0.9647100328,1.0694815828 C,0,-5.2977942551,-1.0218931993,0.2352423639 C,0,-4.8616045701,-0.4607725248,-2.0828854615 C,0,-3.1796134061,2.5500198491,1.3539354485 C,0,2.3777017025,-1.2265649564,2.389013236 C,0,-5.7278986718,-0.8337197225,-1.0687228544 C,0,3.9526263862,-0.5744265419,0.5026397661 C,0,-2.7701405803,3.706134821,-0.3467750304 C,0,5.1393721685,-0.662322727,1.2473996894 C,0,4.0199311149,-0.0964380637,-0.8155508943 C,0,6.3537966557,-0.2761390737,0.7021731638 C,0,5.2312486253,0.2911002972,-1.3697057859 C,0,6.4095445418,0.2064197258,-0.6143792591 C,0,7.660235144,0.6048688944,-1.1803552322 H,0,-1.5313411598,-2.0402101563,0.9791122355 H,0,-0.3068974828,1.0563792749,1.0761959923 H,0,-1.7163554594,0.4042308257,1.9368529277 H,0,-0.1291778863,-2.1089777227,-1.7386668907 H,0,-1.7784516784,-2.6847896281,-1.4241977235 H,0,-0.3957027904,-3.5018067193,-0.67418713 H,0,-1.0039003629,1.2187835421,-1.3702285484 H,0,-2.8207661458,0.0151619817,-2.5474553611 H,0,-5.9796929012,-1.3122740312,1.0225921785 H,0,-5.2361862657,-0.3259464646,-3.0890666947 H,0,-3.5896465083,2.1273294676,2.2582357323 H,0,3.0449849092,-1.1959845522,3.2354277778 H,0,-2.8321043539,4.4769751183,-1.0993507008 H,0,5.1213090384,-1.0482040438,2.2594235143 H,0,3.1084002967,-0.0334367315,-1.395368644 H,0,7.2636515761,-0.3507744006,1.2848231308 H,0,5.2722880806,0.6612424228,-2.3867707672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7659 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7264 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3672 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3505 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4144 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9734 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.36 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4542 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3485 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2937 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3817 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3252 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3225 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3576 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1559 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5679 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.553 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.539 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5365 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5073 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0924 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.09 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0873 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3936 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3977 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0887 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0917 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0919 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3842 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3923 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0814 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3727 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4726 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3859 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0813 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3849 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0821 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0791 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0782 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4038 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4038 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0791 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3861 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0832 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3873 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0821 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4033 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.083 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4022 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0831 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4294 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.0006 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 108.167 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.2198 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2198 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.2809 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.6849 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7617 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.9461 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.2337 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.8042 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.685 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.3744 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.2474 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4443 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.3135 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.9605 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.3799 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5123 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.0095 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.4651 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.1976 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.6537 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.723 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.3887 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.5595 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2654 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.978 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.9085 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1128 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.0346 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.5345 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8981 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.9862 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.808 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.539 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.4806 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9067 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.6094 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.3146 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.643 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 124.0419 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.1619 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.9739 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8626 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.3848 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.996 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.6143 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1046 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.1698 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7255 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4765 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.66 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 119.8635 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.4231 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8039 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.7727 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4465 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.7898 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.7619 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4611 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4372 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1017 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7731 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6094 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.6172 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.6424 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.7854 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5714 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9665 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.2546 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.7738 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8022 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8532 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3445 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9769 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3481 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.6736 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 120.1124 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2416 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.646 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.5225 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1372 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.3401 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9249 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9724 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4512 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -178.9225 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.4627 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.0955 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -159.8815 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -40.495 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 81.0375 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 175.1293 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.597 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.5264 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 59.6854 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.9454 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 113.7004 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -127.0878 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -8.8278 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.8828 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.311 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -174.6869 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 5.5069 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.3058 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.0333 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) -0.0653 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.3061 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.1377 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.5497 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.742 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.4614 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.3718 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.9471 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -50.7102 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 73.5451 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -169.3375 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -169.0834 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -44.8282 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 72.2893 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 69.2924 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -166.4524 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -49.3349 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 69.9859 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -49.3841 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -169.7289 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -172.6061 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 68.0239 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -52.321 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -51.6933 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -171.0633 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 68.5918 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.3861 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.9294 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 66.7568 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -112.9276 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.8251 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 125.4905 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.9974 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.4258 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.2049 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.0718 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5051 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.726 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.9645 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.6124 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.1667 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 105.9605 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -73.3329 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -129.3385 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 51.3681 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -10.5031 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 170.2035 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) 0.2662 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9981 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.9647 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.3034 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) 179.9391 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.3957 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2339 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3095 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.8912 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.0261 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1527 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.7124 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0248 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) 179.9705 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5102 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4945 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.4058 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1075 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.5785 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0652 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -169.0044 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 11.1933 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 11.857 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -167.9453 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9659 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0803 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1015 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9447 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9058 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1409 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.0896 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8638 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.2644 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.5623 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.5398 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.6335 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.3308 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.6017 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.4777 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.5898 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2425 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8289 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 178.9428 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.6436 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.12 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8252 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) -179.9485 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) 0.1063 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.1254 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9623 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.4638 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.3731 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.186 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9774 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.8684 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.712439 -1.634979 2.590792 2 9 0 -3.539071 -1.005096 1.780938 3 9 0 -7.035325 -1.023552 -1.348921 4 8 0 -0.848447 0.260134 -1.304495 5 7 0 -2.110382 2.025218 0.721609 6 7 0 1.560135 -1.075506 0.228390 7 7 0 -1.840537 2.762572 -0.388877 8 7 0 -3.616120 3.620484 0.711582 9 7 0 8.672246 0.927132 -1.636588 10 6 0 -1.532274 -0.220276 -0.163446 11 6 0 -0.879135 -1.591275 0.226541 12 6 0 -1.364314 0.806142 0.989853 13 6 0 -3.023328 -0.439153 -0.475365 14 6 0 -0.790776 -2.532438 -0.984785 15 6 0 0.478903 -1.410201 0.854863 16 6 0 -3.952668 -0.819120 0.491105 17 6 0 -3.518301 -0.268522 -1.771298 18 6 0 2.650738 -0.964710 1.069482 19 6 0 -5.297794 -1.021893 0.235242 20 6 0 -4.861605 -0.460773 -2.082885 21 6 0 -3.179613 2.550020 1.353935 22 6 0 2.377702 -1.226565 2.389013 23 6 0 -5.727899 -0.833720 -1.068723 24 6 0 3.952626 -0.574427 0.502640 25 6 0 -2.770141 3.706135 -0.346775 26 6 0 5.139372 -0.662323 1.247400 27 6 0 4.019931 -0.096438 -0.815551 28 6 0 6.353797 -0.276139 0.702173 29 6 0 5.231249 0.291100 -1.369706 30 6 0 6.409545 0.206420 -0.614379 31 6 0 7.660235 0.604869 -1.180355 32 1 0 -1.531341 -2.040210 0.979112 33 1 0 -0.306897 1.056379 1.076196 34 1 0 -1.716355 0.404231 1.936853 35 1 0 -0.129178 -2.108978 -1.738667 36 1 0 -1.778452 -2.684790 -1.424198 37 1 0 -0.395703 -3.501807 -0.674187 38 1 0 -1.003900 1.218784 -1.370229 39 1 0 -2.820766 0.015162 -2.547455 40 1 0 -5.979693 -1.312274 1.022592 41 1 0 -5.236186 -0.325946 -3.089067 42 1 0 -3.589647 2.127329 2.258236 43 1 0 3.044985 -1.195985 3.235428 44 1 0 -2.832104 4.476975 -1.099351 45 1 0 5.121309 -1.048204 2.259424 46 1 0 3.108400 -0.033437 -1.395369 47 1 0 7.263652 -0.350774 1.284823 48 1 0 5.272288 0.661242 -2.386771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.373551 0.000000 3 F 8.713383 4.692564 0.000000 4 O 4.604463 4.284875 6.318804 0.000000 5 N 4.985900 3.513706 6.151192 2.968686 0.000000 6 N 2.571486 5.330785 8.739139 3.151974 4.830161 7 N 5.893604 4.667809 6.499404 2.843377 1.360032 8 N 7.063126 4.748205 6.124027 4.797555 2.193678 9 N 9.369829 12.826895 15.830847 9.549805 11.091977 10 C 3.824389 2.902379 5.686315 1.414357 2.481889 11 C 2.850386 3.136083 6.379896 2.402650 3.852282 12 C 3.582594 2.938702 6.401408 2.414182 1.454207 13 C 4.978682 2.382684 4.147378 2.430343 2.887792 14 C 3.981185 4.187496 6.434573 2.811405 5.042358 15 C 1.765932 4.143168 7.840267 3.035573 4.303982 16 C 5.180496 1.367230 3.595868 3.745018 3.396676 17 C 6.228499 3.627858 3.621868 2.761432 3.668524 18 C 2.553556 6.230693 9.983585 4.402307 5.632845 19 C 6.484396 2.341488 2.351296 4.879659 4.436331 20 C 7.368309 4.120014 2.362305 4.151028 4.649146 21 C 5.847401 3.598665 5.911207 4.212501 1.348521 22 C 1.726446 5.952058 10.130076 5.124481 5.787678 23 C 7.450639 3.597347 1.350523 5.006112 4.946235 24 C 3.997995 7.612164 11.151909 5.197358 6.600467 25 C 7.020339 5.226291 6.447173 4.060180 2.098144 26 C 4.727420 8.701582 12.453699 6.573969 7.749727 27 C 4.990970 8.043999 11.106877 4.905845 6.666710 28 C 6.102315 9.978173 13.565921 7.495773 8.771484 29 C 6.309910 9.408782 12.336838 6.080124 7.828173 30 C 6.791236 10.304381 13.520980 7.290925 8.813741 31 C 8.216468 11.695542 14.786469 8.516568 10.054840 32 H 2.792181 2.396948 6.061945 3.312520 4.114523 33 H 3.252147 3.897857 7.448426 2.568068 2.077724 34 H 3.238064 2.309286 6.412980 3.358625 2.063898 35 H 4.435900 5.023300 7.001780 2.513671 5.202855 36 H 4.840122 4.024182 5.513628 3.090600 5.186408 37 H 3.920856 4.705525 7.119101 3.841153 5.952846 38 H 5.174888 4.615472 6.434797 0.973394 2.500084 39 H 6.450433 4.504650 4.503101 2.344143 3.902788 40 H 6.880990 2.574118 2.611857 5.849571 5.118692 41 H 8.328295 5.201768 2.598396 4.772886 5.460758 42 H 5.724814 3.168985 5.900198 4.867612 2.135386 43 H 2.459480 6.745500 11.075136 6.155485 6.578240 44 H 7.971005 6.232894 6.927132 4.664626 3.138135 45 H 4.460072 8.673695 12.680872 7.074691 8.006756 46 H 4.918846 7.431145 10.192039 3.968763 5.996277 47 H 6.802435 10.833885 14.555067 8.537208 9.686849 48 H 7.130287 9.888707 12.465673 6.228612 8.125655 6 7 8 9 10 6 N 0.000000 7 N 5.164924 0.000000 8 N 7.005671 2.258256 0.000000 9 N 7.620422 10.744497 12.797343 0.000000 10 C 3.232329 3.007195 4.456402 10.373954 0.000000 11 C 2.493203 4.501001 5.906673 10.051990 1.567903 12 C 3.559892 2.440349 3.615050 10.375228 1.553011 13 C 4.680636 3.414311 4.270937 11.832228 1.538974 14 C 3.020137 5.430860 6.979877 10.096646 2.563301 15 C 1.293658 4.933430 6.488262 8.877011 2.549061 16 C 5.525012 4.250175 4.457797 12.921491 2.577859 17 C 5.517291 3.730082 4.615044 12.249783 2.555742 18 C 1.381711 6.015895 7.773391 6.867346 4.424013 19 C 6.858143 5.163752 4.960503 14.229001 3.870489 20 C 6.852637 4.731434 5.100680 13.612148 3.850523 21 C 6.072603 2.208099 1.322516 12.330595 3.562402 22 C 2.315065 6.436103 7.888825 7.775935 4.776566 23 C 7.406511 5.339203 5.241090 14.518514 4.335793 24 C 2.459737 6.744709 8.656030 5.394978 5.536536 25 C 6.476589 1.325235 1.357622 11.845450 4.120998 26 C 3.744334 7.945214 9.761566 4.829591 6.833503 27 C 2.845871 6.534606 8.628843 4.833822 5.591740 28 C 4.882893 8.807454 10.704345 3.506120 7.933633 29 C 4.230673 7.555153 9.679488 3.509448 6.889253 30 C 5.086292 8.639942 10.673704 2.585373 7.966046 31 C 6.482240 9.774803 11.824955 1.155928 9.285322 32 H 3.324374 5.003370 6.038322 10.943501 2.148861 33 H 2.957959 2.722055 4.202205 9.380881 2.160581 34 H 3.980435 3.314546 3.931244 10.998452 2.198898 35 H 2.791264 5.336916 7.140673 9.310932 2.831465 36 H 4.057955 5.545222 6.906160 11.059303 2.779195 37 H 3.244516 6.435168 7.938417 10.137525 3.510142 38 H 3.793893 2.011540 4.114097 9.684205 1.950998 39 H 5.299733 3.628853 4.924658 11.565064 2.720136 40 H 7.585237 5.977393 5.478622 15.058735 4.730611 41 H 7.599826 5.325449 5.713480 14.040100 4.721164 42 H 6.395208 3.235757 2.149965 12.921460 3.950769 43 H 3.355826 7.257691 8.598749 7.740170 5.784086 44 H 7.203105 2.104081 2.151217 12.051560 4.962826 45 H 4.099732 8.366768 10.026721 5.629388 7.129231 46 H 2.473788 5.772579 7.937856 5.651306 4.805039 47 H 5.845629 9.766291 11.596074 3.485947 8.915314 48 H 4.861629 7.681109 9.867153 3.491874 7.212650 11 12 13 14 15 11 C 0.000000 12 C 2.562353 0.000000 13 C 2.533302 2.539676 0.000000 14 C 1.536524 3.921003 3.102522 0.000000 15 C 1.507264 2.885802 3.870151 2.501161 0.000000 16 C 3.180067 3.096742 1.393597 3.887322 4.485591 17 C 3.564580 3.663130 1.397697 3.630884 4.917092 18 C 3.682816 4.388952 5.904049 4.303696 2.227418 19 C 4.455202 4.402661 2.453109 4.907487 5.822796 20 C 4.740417 4.824711 2.442099 4.697795 6.168696 21 C 4.869655 2.543419 3.507980 6.083382 5.414533 22 C 3.926358 4.482435 6.164074 4.809061 2.448014 23 C 5.075639 5.095857 2.796866 5.221865 6.523565 24 C 4.945314 5.514816 7.045476 5.342855 3.590172 25 C 5.653949 3.488965 4.155003 6.576073 6.178763 26 C 6.174749 6.672380 8.345502 6.606560 4.736389 27 C 5.226982 5.750150 7.059793 5.394964 4.129786 28 C 7.366893 7.798931 9.452176 7.679950 5.985297 29 C 6.590002 7.023833 8.334936 6.662230 5.516151 30 C 7.554052 7.960283 9.455960 7.712532 6.320177 31 C 8.928787 9.284007 10.757579 9.016680 7.731374 32 H 1.092374 2.851269 2.627720 2.155833 2.110316 33 H 2.838916 1.090047 3.467413 4.166700 2.598171 34 H 2.758287 1.087325 2.870239 4.244607 3.046642 35 H 2.166216 4.179510 3.572163 1.088746 2.753988 36 H 2.174737 4.264476 2.737313 1.091695 3.451716 37 H 2.166829 4.718650 4.040271 1.091892 2.734546 38 H 3.234450 2.422840 2.761815 3.776990 3.749840 39 H 3.747749 3.906335 2.130960 3.612903 4.949267 40 H 5.169839 5.078433 3.427289 5.695896 6.461516 41 H 5.619449 5.736777 3.426513 5.390574 7.027975 42 H 5.030177 2.882089 3.792114 6.329636 5.571057 43 H 4.960683 5.337886 7.153125 5.857419 3.506815 44 H 6.511201 4.471487 4.959258 7.301509 7.031399 45 H 6.358684 6.863943 8.613079 6.905113 4.863719 46 H 4.577978 5.138029 6.213622 4.649426 3.724685 47 H 8.304443 8.710181 10.436859 8.647807 6.880411 48 H 7.052888 7.447621 8.583798 6.994705 6.146186 16 17 18 19 20 16 C 0.000000 17 C 2.368608 0.000000 18 C 6.630286 6.827280 0.000000 19 C 1.384177 2.785744 7.992396 0.000000 20 C 2.753181 1.392304 8.162516 2.424631 0.000000 21 C 3.562751 4.222082 6.813754 4.300782 4.868850 22 C 6.621303 7.279347 1.372691 7.974576 8.543528 23 C 2.363201 2.386500 8.648158 1.385902 1.384948 24 C 7.909089 7.815314 1.472598 9.265096 9.186323 25 C 4.751668 4.287996 7.294416 5.392775 4.975080 26 C 9.124789 9.177305 2.513243 10.492292 10.542815 27 C 8.111224 7.600527 2.486349 9.422348 8.978895 28 C 10.322916 10.177251 3.784400 11.684765 11.557503 29 C 9.436076 8.776621 3.766395 10.731289 10.145917 30 C 10.471355 10.006306 4.282004 11.802220 11.385976 31 C 11.818674 11.228165 5.711427 13.136240 12.599469 32 H 2.755365 3.827747 4.319104 3.971962 4.791775 33 H 4.141434 4.491848 3.582242 5.471332 5.746904 34 H 2.930507 4.177319 4.658094 4.213788 5.176787 35 H 4.610281 3.856747 4.113755 5.638499 5.023040 36 H 3.446204 2.997649 5.366082 4.231399 3.858232 37 H 4.605075 4.626921 4.331056 5.568441 5.583601 38 H 4.038917 2.948754 4.906752 5.102518 4.267396 39 H 3.348146 1.081412 6.631722 3.867112 2.146476 40 H 2.152791 3.867000 8.637554 1.081308 3.408690 41 H 3.835136 2.165858 8.938966 3.396935 1.082077 42 H 3.454866 4.688533 7.065143 4.114350 5.211668 43 H 7.525987 8.306878 2.213649 8.867547 9.557152 44 H 5.642148 4.841707 8.023549 6.172384 5.428403 45 H 9.247513 9.565432 2.743475 10.613940 10.902261 46 H 7.350835 6.641518 2.674362 8.619747 8.011009 47 H 11.254118 11.207013 4.658568 12.623072 12.584729 48 H 9.776168 8.861023 4.632702 11.019734 10.200345 21 22 23 24 25 21 C 0.000000 22 C 6.798362 0.000000 23 C 4.879828 8.821056 0.000000 24 C 7.832989 2.542455 9.810656 0.000000 25 C 2.096828 7.636514 5.466244 8.015005 0.000000 26 C 8.918297 3.041130 11.112667 1.403837 9.175250 27 C 7.971440 3.774034 9.778950 1.403791 7.796434 28 C 9.964832 4.422451 12.223515 2.427840 10.010246 29 C 9.124886 4.957218 11.020831 2.426868 8.759628 30 C 10.065718 5.227769 12.190400 2.809608 9.827830 31 C 11.300821 6.633227 13.465665 4.239053 10.913544 32 H 4.891575 4.234437 4.822898 5.696442 6.026034 33 H 3.249707 3.760638 6.128654 4.596960 3.887624 34 H 2.661828 4.430039 5.163186 5.928920 4.150661 35 H 6.369898 4.909261 5.781071 4.903002 6.536634 36 H 6.089705 5.825857 4.376180 6.404029 6.556539 37 H 6.963336 4.717170 5.975505 5.372378 7.596024 38 H 3.731888 5.616659 5.159441 5.593782 3.217760 39 H 4.666383 7.275622 3.370263 7.451815 4.297539 40 H 4.782002 8.468795 2.160096 9.973251 6.112350 41 H 5.678111 9.422938 2.140421 9.868960 5.464359 42 H 1.079145 6.846529 4.940505 8.201676 3.154409 43 H 7.504544 1.078248 9.778570 2.945892 8.407059 44 H 3.138874 8.475915 6.048970 8.609042 1.079076 45 H 9.092438 2.752451 11.350237 2.162539 9.574497 46 H 7.332942 4.034727 8.878476 2.146584 7.045650 47 H 10.838873 5.085150 13.211843 3.409504 10.945209 48 H 9.433716 5.894961 11.179279 3.408383 8.838190 26 27 28 29 30 26 C 0.000000 27 C 2.414361 0.000000 28 C 1.386087 2.789750 0.000000 29 C 2.786880 1.387286 2.423749 0.000000 30 C 2.415424 2.417115 1.403311 1.402166 0.000000 31 C 3.722166 3.725148 2.454968 2.456477 1.429447 32 H 6.816815 6.149446 8.084803 7.528916 8.405012 33 H 5.713589 4.860981 6.802966 6.102389 6.977899 34 H 6.972366 6.382114 8.192356 7.695150 8.519282 35 H 6.226317 4.702931 7.165609 5.884784 7.027089 36 H 7.686618 6.378970 8.743942 7.615431 8.721134 37 H 6.510931 5.578023 7.606250 6.821471 7.750220 38 H 6.937603 5.222677 7.788796 6.303783 7.520329 39 H 8.844417 7.057414 9.737430 8.142369 9.432497 40 H 11.140313 10.239605 12.381083 11.574935 12.588857 41 H 11.250347 9.534005 12.194412 10.625636 11.917657 42 H 9.219529 8.502881 10.347466 9.712975 10.579491 43 H 2.936581 4.309287 4.267520 5.310219 5.301699 44 H 9.770571 8.242999 10.498493 9.089131 10.192199 45 H 1.083246 3.402111 2.130760 3.869936 3.390040 46 H 3.391839 1.082149 3.871845 2.147666 3.400739 47 H 2.147330 3.872723 1.082999 3.404290 2.155675 48 H 3.869972 2.147373 3.404397 1.083102 2.154434 31 32 33 34 35 31 C 0.000000 32 H 9.805346 0.000000 33 H 8.292833 3.331299 0.000000 34 H 9.883203 2.631879 1.775556 0.000000 35 H 8.267505 3.058940 4.239637 4.727028 0.000000 36 H 9.998506 2.500489 4.734320 4.565366 1.774980 37 H 9.056441 2.481801 4.883522 4.880449 1.773168 38 H 8.687933 4.051992 2.548957 3.479637 3.460474 39 H 10.586222 4.280637 4.531503 4.634665 3.522890 40 H 13.949052 4.507728 6.147682 4.685969 6.518268 41 H 13.070091 5.763216 6.599858 6.179178 5.575331 42 H 11.861772 4.820909 3.649739 2.565458 6.774686 43 H 6.636471 5.171696 4.579360 5.188193 5.970803 44 H 11.184317 6.963167 4.775997 5.201026 7.147679 45 H 4.583762 6.846972 5.940936 6.997662 6.684129 46 H 4.601398 5.585025 4.354376 5.879925 3.861041 47 H 2.673506 8.961002 7.703040 9.035248 8.178429 48 H 2.675987 8.057071 6.578418 8.221978 6.104915 36 37 38 39 40 36 H 0.000000 37 H 1.772576 0.000000 38 H 3.980041 4.810234 0.000000 39 H 3.104491 4.664669 2.477008 0.000000 40 H 5.051832 6.233302 6.073743 4.948348 0.000000 41 H 4.504649 6.272799 4.822120 2.498790 4.293179 42 H 6.324337 7.105459 4.547229 5.305384 4.366922 43 H 6.869803 5.695633 6.590648 8.325602 9.292738 44 H 7.246143 8.353309 3.745867 4.690939 6.922815 45 H 7.990881 6.712947 7.472068 9.344163 11.172812 46 H 5.559840 4.982814 4.298803 6.040255 9.490806 47 H 9.723479 8.510725 8.824128 10.794246 13.280791 48 H 7.863549 7.238097 6.382378 8.120392 11.921644 41 42 43 44 45 41 H 0.000000 42 H 6.109280 0.000000 43 H 10.456290 7.484494 0.000000 44 H 5.727708 4.167504 9.247321 0.000000 45 H 11.679286 9.271718 2.299031 10.250159 0.000000 46 H 8.519759 7.929790 4.774915 7.464653 4.294073 47 H 13.243016 11.175089 4.724022 11.441842 2.454768 48 H 10.578081 10.112338 6.326080 9.049776 4.952991 46 47 48 46 H 0.000000 47 H 4.954820 0.000000 48 H 2.479489 4.297710 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2820933 0.0621805 0.0595284 Standard basis: 6-311++G(d,p) (5D, 7F) 809 basis functions, 1283 primitive gaussians, 840 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.8913471227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3093.8329683719 Hartrees. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.09D-07 NBFU= 803 Initial guess from the checkpoint file: "/tmp/Gau-117611.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) = -1795.86155649 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 803 NOA= 113 NOB= 113 NVA= 690 NVB= 690 **** Warning!!: The largest alpha MO coefficient is 0.13162540D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.80D-14 1.00D-09 XBig12= 5.01D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.80D-14 1.00D-09 XBig12= 1.37D+02 1.41D+00. 144 vectors produced by pass 2 Test12= 7.80D-14 1.00D-09 XBig12= 2.51D+00 2.34D-01. 144 vectors produced by pass 3 Test12= 7.80D-14 1.00D-09 XBig12= 1.79D-02 7.75D-03. 144 vectors produced by pass 4 Test12= 7.80D-14 1.00D-09 XBig12= 6.10D-05 5.74D-04. 143 vectors produced by pass 5 Test12= 7.80D-14 1.00D-09 XBig12= 9.20D-08 1.77D-05. 78 vectors produced by pass 6 Test12= 7.80D-14 1.00D-09 XBig12= 1.33D-10 1.18D-06. 3 vectors produced by pass 7 Test12= 7.80D-14 1.00D-09 XBig12= 2.19D-13 6.49D-08. 3 vectors produced by pass 8 Test12= 7.80D-14 1.00D-09 XBig12= 3.62D-14 1.25D-08. 3 vectors produced by pass 9 Test12= 7.80D-14 1.00D-09 XBig12= 2.85D-13 2.82D-08. 3 vectors produced by pass 10 Test12= 7.80D-14 1.00D-09 XBig12= 2.07D-13 2.12D-08. 3 vectors produced by pass 11 Test12= 7.80D-14 1.00D-09 XBig12= 2.78D-13 2.81D-08. 3 vectors produced by pass 12 Test12= 7.80D-14 1.00D-09 XBig12= 5.07D-14 1.14D-08. 3 vectors produced by pass 13 Test12= 7.80D-14 1.00D-09 XBig12= 8.34D-14 1.64D-08. 3 vectors produced by pass 14 Test12= 7.80D-14 1.00D-09 XBig12= 6.96D-14 1.49D-08. 3 vectors produced by pass 15 Test12= 7.80D-14 1.00D-09 XBig12= 1.51D-13 1.74D-08. 3 vectors produced by pass 16 Test12= 7.80D-14 1.00D-09 XBig12= 1.19D-13 1.92D-08. 3 vectors produced by pass 17 Test12= 7.80D-14 1.00D-09 XBig12= 1.35D-13 2.00D-08. 2 vectors produced by pass 18 Test12= 7.80D-14 1.00D-09 XBig12= 4.90D-14 1.06D-08. 2 vectors produced by pass 19 Test12= 7.80D-14 1.00D-09 XBig12= 1.99D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 981 with 147 vectors. Isotropic polarizability for W= 0.000000 320.39 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. ********************************************************************** Alpha occ. eigenvalues -- -88.90728 -24.72402 -24.71145 -19.13849 -14.42702 Alpha occ. eigenvalues -- -14.36515 -14.33498 -14.32650 -14.31726 -10.29491 Alpha occ. eigenvalues -- -10.28997 -10.27951 -10.26319 -10.26220 -10.24829 Alpha occ. eigenvalues -- -10.24253 -10.23841 -10.23003 -10.22819 -10.22052 Alpha occ. eigenvalues -- -10.21844 -10.21695 -10.21421 -10.21308 -10.21083 Alpha occ. eigenvalues -- -10.20989 -10.20763 -10.20577 -10.20508 -10.19815 Alpha occ. eigenvalues -- -10.17562 -7.99361 -5.95620 -5.95264 -5.94992 Alpha occ. eigenvalues -- -1.26095 -1.25134 -1.10948 -1.05489 -0.99433 Alpha occ. eigenvalues -- -0.93245 -0.91937 -0.90299 -0.89163 -0.87262 Alpha occ. eigenvalues -- -0.84378 -0.82591 -0.81492 -0.79331 -0.78803 Alpha occ. eigenvalues -- -0.77994 -0.76544 -0.74599 -0.69250 -0.67378 Alpha occ. eigenvalues -- -0.66299 -0.65776 -0.65598 -0.64464 -0.62710 Alpha occ. eigenvalues -- -0.62102 -0.60779 -0.59073 -0.57515 -0.56735 Alpha occ. eigenvalues -- -0.56260 -0.55631 -0.54467 -0.53541 -0.52276 Alpha occ. eigenvalues -- -0.51797 -0.50886 -0.49841 -0.49357 -0.49079 Alpha occ. eigenvalues -- -0.48363 -0.47747 -0.47481 -0.46853 -0.46229 Alpha occ. eigenvalues -- -0.45844 -0.45640 -0.45266 -0.44919 -0.44324 Alpha occ. eigenvalues -- -0.43319 -0.42176 -0.41809 -0.41299 -0.40937 Alpha occ. eigenvalues -- -0.39965 -0.39250 -0.39031 -0.38638 -0.38399 Alpha occ. eigenvalues -- -0.37946 -0.37729 -0.37008 -0.36740 -0.36160 Alpha occ. eigenvalues -- -0.34564 -0.34192 -0.32094 -0.31405 -0.30981 Alpha occ. eigenvalues -- -0.30464 -0.29955 -0.29512 -0.29200 -0.28708 Alpha occ. eigenvalues -- -0.28579 -0.27472 -0.24658 Alpha virt. eigenvalues -- -0.08191 -0.05347 -0.04717 -0.03898 -0.03329 Alpha virt. eigenvalues -- -0.03041 -0.02441 -0.01917 -0.00771 -0.00561 Alpha virt. eigenvalues -- 0.00000 0.00224 0.00545 0.01107 0.01296 Alpha virt. eigenvalues -- 0.01464 0.01774 0.01861 0.02001 0.02213 Alpha virt. eigenvalues -- 0.02538 0.02844 0.03630 0.03824 0.04063 Alpha virt. eigenvalues -- 0.04484 0.04625 0.04745 0.04997 0.05713 Alpha virt. eigenvalues -- 0.05989 0.06031 0.06246 0.06847 0.06929 Alpha virt. eigenvalues -- 0.07506 0.07757 0.07934 0.08222 0.08362 Alpha virt. eigenvalues -- 0.08627 0.08904 0.08996 0.09475 0.09664 Alpha virt. eigenvalues -- 0.09874 0.09993 0.10179 0.10466 0.10720 Alpha virt. eigenvalues -- 0.10845 0.11153 0.11289 0.11389 0.11605 Alpha virt. eigenvalues -- 0.11786 0.11901 0.11968 0.12335 0.12433 Alpha virt. eigenvalues -- 0.12555 0.12726 0.12833 0.12982 0.13382 Alpha virt. eigenvalues -- 0.13506 0.13622 0.13843 0.13993 0.14091 Alpha virt. eigenvalues -- 0.14406 0.14520 0.14773 0.15085 0.15482 Alpha virt. eigenvalues -- 0.15510 0.15739 0.15828 0.16084 0.16131 Alpha virt. eigenvalues -- 0.16259 0.16772 0.16987 0.17095 0.17207 Alpha virt. eigenvalues -- 0.17373 0.17877 0.17925 0.18113 0.18420 Alpha virt. eigenvalues -- 0.18760 0.18979 0.19109 0.19315 0.19646 Alpha virt. eigenvalues -- 0.19865 0.19949 0.20356 0.20592 0.21015 Alpha virt. eigenvalues -- 0.21155 0.21244 0.21822 0.22074 0.22239 Alpha virt. eigenvalues -- 0.22420 0.22651 0.22758 0.23126 0.23525 Alpha virt. eigenvalues -- 0.23619 0.23847 0.23995 0.24144 0.24392 Alpha virt. eigenvalues -- 0.24721 0.25065 0.25152 0.25432 0.25639 Alpha virt. eigenvalues -- 0.25800 0.25848 0.26016 0.26261 0.26698 Alpha virt. eigenvalues -- 0.26905 0.27053 0.27314 0.27508 0.27615 Alpha virt. eigenvalues -- 0.27831 0.27958 0.28236 0.28326 0.28606 Alpha virt. eigenvalues -- 0.28870 0.29070 0.29182 0.29552 0.30041 Alpha virt. eigenvalues -- 0.30231 0.30422 0.30538 0.30677 0.30756 Alpha virt. eigenvalues -- 0.31427 0.31683 0.31975 0.32311 0.32475 Alpha virt. eigenvalues -- 0.32710 0.33139 0.33353 0.33573 0.34180 Alpha 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1.55249 1.55368 Alpha virt. eigenvalues -- 1.56370 1.56915 1.57552 1.58303 1.59200 Alpha virt. eigenvalues -- 1.59851 1.60030 1.60770 1.61199 1.61530 Alpha virt. eigenvalues -- 1.61987 1.63140 1.64050 1.64489 1.65987 Alpha virt. eigenvalues -- 1.66784 1.67261 1.67511 1.67829 1.68232 Alpha virt. eigenvalues -- 1.69095 1.69433 1.70563 1.71642 1.72218 Alpha virt. eigenvalues -- 1.73188 1.73315 1.73687 1.74262 1.74769 Alpha virt. eigenvalues -- 1.75189 1.75756 1.76010 1.77084 1.77796 Alpha virt. eigenvalues -- 1.78148 1.78418 1.79208 1.80910 1.82126 Alpha virt. eigenvalues -- 1.82620 1.83498 1.84349 1.85793 1.87183 Alpha virt. eigenvalues -- 1.87733 1.88206 1.88532 1.90080 1.90277 Alpha virt. eigenvalues -- 1.91063 1.91687 1.92446 1.93137 1.93990 Alpha virt. eigenvalues -- 1.94474 1.94906 1.95153 1.95516 1.96734 Alpha virt. eigenvalues -- 1.97005 1.97387 1.98335 1.98396 1.98746 Alpha virt. eigenvalues -- 1.99658 2.00396 2.01069 2.02508 2.04373 Alpha virt. eigenvalues -- 2.05093 2.05633 2.06327 2.06711 2.08328 Alpha virt. eigenvalues -- 2.08592 2.08906 2.09817 2.10167 2.10590 Alpha virt. eigenvalues -- 2.11745 2.12173 2.13017 2.14057 2.15069 Alpha virt. eigenvalues -- 2.15768 2.16938 2.18751 2.20248 2.20671 Alpha virt. eigenvalues -- 2.21887 2.23660 2.24427 2.26897 2.27113 Alpha virt. eigenvalues -- 2.27973 2.30360 2.30927 2.31626 2.33561 Alpha virt. eigenvalues -- 2.34010 2.34519 2.35101 2.35736 2.37727 Alpha virt. eigenvalues -- 2.39194 2.40900 2.42731 2.43047 2.43884 Alpha virt. eigenvalues -- 2.44255 2.45433 2.45698 2.46575 2.47115 Alpha virt. eigenvalues -- 2.48863 2.51217 2.52229 2.54531 2.55357 Alpha virt. eigenvalues -- 2.57498 2.58631 2.59750 2.60495 2.60888 Alpha virt. eigenvalues -- 2.62138 2.62234 2.62731 2.63382 2.63892 Alpha virt. eigenvalues -- 2.65000 2.65660 2.66631 2.68213 2.69149 Alpha virt. eigenvalues -- 2.69457 2.70045 2.70581 2.71132 2.71844 Alpha virt. eigenvalues -- 2.72132 2.72894 2.73652 2.74740 2.75394 Alpha virt. eigenvalues -- 2.75872 2.76348 2.77191 2.78389 2.78965 Alpha virt. eigenvalues -- 2.79273 2.80210 2.80497 2.81557 2.81925 Alpha virt. eigenvalues -- 2.82063 2.84108 2.84569 2.85459 2.85625 Alpha virt. eigenvalues -- 2.85916 2.86912 2.88433 2.89260 2.90517 Alpha virt. eigenvalues -- 2.90822 2.91329 2.92782 2.93267 2.94892 Alpha virt. eigenvalues -- 2.95778 2.96595 2.97505 2.98237 2.98774 Alpha virt. eigenvalues -- 2.99135 3.01125 3.02632 3.03752 3.05526 Alpha virt. eigenvalues -- 3.06251 3.07726 3.08285 3.09412 3.09975 Alpha virt. eigenvalues -- 3.11427 3.12991 3.13681 3.14176 3.15414 Alpha virt. eigenvalues -- 3.16775 3.18428 3.19760 3.20071 3.20614 Alpha virt. eigenvalues -- 3.21345 3.24496 3.25642 3.27100 3.29318 Alpha virt. eigenvalues -- 3.32896 3.34894 3.36534 3.38940 3.42556 Alpha virt. eigenvalues -- 3.43113 3.46737 3.49466 3.51380 3.53260 Alpha virt. eigenvalues -- 3.54503 3.56013 3.57144 3.57492 3.61092 Alpha virt. eigenvalues -- 3.63316 3.66475 3.68204 3.70054 3.73894 Alpha virt. eigenvalues -- 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29 C 0.232905 -0.000014 -0.000000 0.006463 0.004005 0.170105 30 C -0.013066 0.000001 0.000000 0.000988 0.000396 0.008087 31 C -0.015605 0.000000 -0.000000 0.000093 0.000019 -0.002321 32 H -0.110961 0.003789 0.000085 0.017661 -0.013083 -0.012200 33 H -0.018560 0.004591 -0.000001 0.007991 0.152036 -0.009273 34 H -0.102233 -0.040869 -0.000243 0.003481 -0.035042 -0.011797 35 H 0.023880 0.000596 0.000016 -0.006439 -0.003881 -0.016493 36 H -0.017252 0.001634 -0.000482 0.004889 0.010764 0.035452 37 H 0.026541 -0.000875 -0.000008 -0.000128 -0.001978 -0.008590 38 H 0.000570 -0.000625 -0.000086 0.180897 -0.025145 -0.011852 39 H -0.000011 0.000787 0.001315 0.016204 0.002960 0.002900 40 H 0.001085 -0.013984 -0.018513 -0.000209 0.000255 -0.000133 41 H -0.000168 0.000665 -0.024471 0.000078 -0.002126 -0.000045 42 H 0.004970 0.000450 -0.000162 0.000339 -0.170970 -0.000068 43 H -0.163555 -0.000092 -0.000000 -0.000435 -0.001223 -0.007698 44 H -0.000149 -0.000010 -0.000006 -0.000919 -0.009185 0.000087 45 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19.060944 13 C 0.250044 -0.013060 -0.000000 5.810754 -5.017533 -2.646711 14 C -0.042353 0.000452 0.000001 1.111045 -0.716293 -0.224728 15 C -0.144672 0.006194 -0.000205 -7.953396 1.773653 1.875863 16 C -0.055666 0.023713 0.000000 -10.158386 -0.165429 0.544963 17 C 0.274804 0.018878 -0.000000 1.130103 -0.730465 -3.280407 18 C 0.055341 -0.002735 -0.007020 -3.411711 0.907460 0.389902 19 C -0.053542 -0.011992 -0.000000 -1.029193 0.776069 -0.089397 20 C 0.031799 0.016338 -0.000000 1.552214 0.528425 0.293839 21 C 0.037129 0.284453 0.000000 -0.170715 0.210125 -0.746379 22 C 0.002363 0.000262 -0.000006 1.347624 -1.238601 -0.196902 23 C 0.051523 0.001077 0.000000 -1.542959 -0.326601 -0.591287 24 C 0.004570 -0.000250 0.050705 -0.214727 0.233691 -0.010914 25 C 0.293933 0.327279 -0.000000 0.112082 -0.010767 -0.200417 26 C 0.004525 -0.000092 0.017908 0.077680 -0.111038 -0.033583 27 C -0.003409 -0.000058 0.021411 -0.200436 0.116170 0.098910 28 C 0.000349 -0.000005 -0.011008 0.057817 -0.025163 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0.000934 45 H 0.000372 0.000038 0.000012 0.000000 -0.000000 0.000010 46 H 0.002232 -0.005440 0.000718 0.000005 -0.000025 0.000007 47 H -0.000031 -0.000022 -0.000000 -0.000000 0.000000 -0.000000 48 H -0.000128 0.000210 -0.000021 -0.000000 -0.000000 0.000001 43 44 45 46 47 48 1 S -0.163555 -0.000149 0.053954 0.005961 -0.003281 -0.000366 2 F -0.000092 -0.000010 0.000002 -0.000055 -0.000000 0.000000 3 F -0.000000 -0.000006 -0.000000 0.000000 0.000000 -0.000000 4 O -0.000435 -0.000919 0.000017 0.001706 -0.000003 -0.000139 5 N -0.001223 -0.009185 -0.000149 -0.001709 0.000005 -0.000068 6 N -0.007698 0.000087 0.001075 0.027084 -0.000079 -0.001451 7 N -0.000190 -0.073691 0.000074 -0.002958 -0.000004 0.000069 8 N 0.000012 -0.079159 -0.000004 -0.000074 0.000000 0.000001 9 N -0.000021 -0.000000 -0.000254 -0.000943 0.000658 0.001814 10 C 0.018586 0.022304 0.002754 0.026503 0.000044 0.000943 11 C -0.022129 0.001878 0.000206 -0.006971 0.000163 0.000320 12 C -0.001924 -0.021060 -0.001282 0.004546 0.000022 -0.000938 13 C 0.006681 0.010381 -0.000317 0.000689 0.000023 -0.000011 14 C 0.003287 0.000499 0.000009 -0.001513 -0.000060 0.000839 15 C 0.182014 -0.000250 -0.062597 0.031396 0.003794 -0.004672 16 C 0.000258 -0.002036 -0.000007 -0.005800 0.000001 0.000044 17 C -0.002117 -0.007538 0.000174 0.004117 -0.000006 -0.000188 18 C -0.189977 0.000271 0.023892 -0.094613 -0.010966 0.006588 19 C -0.000486 -0.000633 0.000008 0.000403 0.000000 -0.000008 20 C -0.000237 -0.006925 -0.000002 0.000689 -0.000000 -0.000039 21 C -0.000771 0.036551 0.000032 -0.000000 -0.000004 -0.000025 22 C 0.568746 0.000022 -0.090790 0.036965 0.019898 -0.001488 23 C 0.000051 0.000001 -0.000001 -0.000283 -0.000000 0.000003 24 C -0.060598 0.000121 -0.020415 -0.247915 0.031126 0.099729 25 C -0.000019 0.448821 0.000008 0.000300 0.000001 0.000010 26 C -0.000767 0.000018 0.393989 -0.033631 -0.036672 0.027644 27 C -0.057902 -0.000088 -0.004513 0.419674 0.022496 0.004665 28 C 0.002324 0.000008 0.087009 -0.054624 0.262728 0.081025 29 C -0.014843 -0.000066 -0.034371 0.257620 0.065779 0.180107 30 C -0.003031 -0.000006 -0.026235 -0.062637 0.032312 0.008920 31 C 0.002484 0.000001 0.026974 0.067387 -0.095853 -0.124840 32 H 0.000225 -0.000222 0.000297 -0.001371 0.000012 0.000067 33 H -0.007274 -0.000196 -0.000147 -0.010746 -0.000019 0.000355 34 H 0.004792 0.000634 -0.000678 0.000860 0.000019 -0.000068 35 H -0.000437 -0.000032 0.000231 -0.007074 -0.000048 0.000706 36 H 0.000102 0.000077 -0.000051 -0.001137 0.000003 0.000076 37 H -0.001093 0.000009 0.000372 0.002232 -0.000031 -0.000128 38 H 0.000107 -0.002037 0.000038 -0.005440 -0.000022 0.000210 39 H -0.000030 0.000282 0.000012 0.000718 -0.000000 -0.000021 40 H -0.000008 -0.000031 0.000000 0.000005 -0.000000 -0.000000 41 H 0.000001 -0.000200 -0.000000 -0.000025 0.000000 -0.000000 42 H -0.000007 0.000934 0.000010 0.000007 -0.000000 0.000001 43 H 0.464730 0.000000 -0.018885 0.003035 0.004120 -0.000417 44 H 0.000000 0.505417 -0.000000 0.000028 0.000000 0.000000 45 H -0.018885 -0.000000 0.627379 -0.009144 -0.037009 0.004561 46 H 0.003035 0.000028 -0.009144 0.552958 0.004903 -0.038140 47 H 0.004120 0.000000 -0.037009 0.004903 0.533854 -0.005466 48 H -0.000417 0.000000 0.004561 -0.038140 -0.005466 0.535879 Mulliken charges: 1 1 S -0.098170 2 F -0.110748 3 F -0.158845 4 O -0.114012 5 N 0.229256 6 N 0.398315 7 N -0.121310 8 N -0.111821 9 N -0.158753 10 C 0.811284 11 C 0.096604 12 C -1.054709 13 C 0.843809 14 C -0.867795 15 C 0.238211 16 C -1.371751 17 C 0.029023 18 C -0.238741 19 C 0.322547 20 C -0.125213 21 C -0.071742 22 C -0.185907 23 C -0.872680 24 C 1.115949 25 C -0.087330 26 C -0.487346 27 C -0.233062 28 C -0.664161 29 C -0.728707 30 C 2.005920 31 C -1.800767 32 H 0.234669 33 H 0.317612 34 H 0.237468 35 H 0.206190 36 H 0.138496 37 H 0.165059 38 H 0.306060 39 H 0.212470 40 H 0.243508 41 H 0.224164 42 H 0.163999 43 H 0.294609 44 H 0.176095 45 H 0.083777 46 H 0.137017 47 H 0.207560 48 H 0.223899 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.098170 2 F -0.110748 3 F -0.158845 4 O 0.192048 5 N 0.229256 6 N 0.398315 7 N -0.121310 8 N -0.111821 9 N -0.158753 10 C 0.811284 11 C 0.331273 12 C -0.499629 13 C 0.843809 14 C -0.358050 15 C 0.238211 16 C -1.371751 17 C 0.241493 18 C -0.238741 19 C 0.566056 20 C 0.098952 21 C 0.092258 22 C 0.108702 23 C -0.872680 24 C 1.115949 25 C 0.088765 26 C -0.403569 27 C -0.096045 28 C -0.456601 29 C -0.504807 30 C 2.005920 31 C -1.800767 APT charges: 1 1 S -0.163651 2 F -0.517949 3 F -0.643660 4 O -0.648870 5 N -0.306895 6 N -0.518051 7 N -0.334729 8 N -0.482525 9 N -0.441197 10 C 0.495321 11 C 0.051732 12 C 0.252124 13 C -0.178962 14 C -0.008143 15 C 0.366975 16 C 0.544110 17 C 0.018187 18 C 0.155461 19 C -0.197762 20 C -0.145656 21 C 0.327033 22 C -0.056113 23 C 0.721698 24 C 0.245392 25 C 0.258616 26 C -0.153945 27 C -0.166818 28 C 0.029188 29 C 0.063415 30 C -0.057434 31 C 0.305455 32 H 0.004592 33 H -0.013233 34 H 0.047048 35 H 0.041389 36 H -0.011267 37 H -0.009476 38 H 0.368659 39 H 0.096334 40 H 0.093631 41 H 0.067004 42 H 0.095514 43 H 0.087109 44 H 0.072498 45 H 0.048285 46 H 0.092133 47 H 0.052579 48 H 0.054857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.163651 2 F -0.517949 3 F -0.643660 4 O -0.280211 5 N -0.306895 6 N -0.518051 7 N -0.334729 8 N -0.482525 9 N -0.441197 10 C 0.495321 11 C 0.056323 12 C 0.285938 13 C -0.178962 14 C 0.012503 15 C 0.366975 16 C 0.544110 17 C 0.114521 18 C 0.155461 19 C -0.104131 20 C -0.078652 21 C 0.422547 22 C 0.030997 23 C 0.721698 24 C 0.245392 25 C 0.331113 26 C -0.105660 27 C -0.074686 28 C 0.081767 29 C 0.118272 30 C -0.057434 31 C 0.305455 Electronic spatial extent (au): = 17430.0471 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1171 Y= -2.5615 Z= 3.4953 Tot= 5.9774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8946 YY= -194.3956 ZZ= -174.4350 XY= -4.3243 XZ= 22.7022 YZ= -5.1142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6529 YY= 12.8462 ZZ= 32.8067 XY= -4.3243 XZ= 22.7022 YZ= -5.1142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -503.2123 YYY= 18.6261 ZZZ= -52.1945 XYY= 10.6555 XXY= -119.0832 XXZ= 188.9611 XZZ= -25.2733 YZZ= 17.4842 YYZ= -40.0105 XYZ= 23.5005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25975.4885 YYYY= -2947.3130 ZZZZ= -2044.3264 XXXY= -570.3508 XXXZ= 1400.9135 YYYX= 377.5110 YYYZ= 47.3511 ZZZX= 38.2876 ZZZY= 149.5862 XXYY= -3990.2823 XXZZ= -3525.7514 YYZZ= -838.4426 XXYZ= 50.5951 YYXZ= 55.7814 ZZXY= -11.2877 N-N= 3.093832968372D+03 E-N=-1.039599241128D+04 KE= 1.789791992223D+03 Exact polarizability: 447.341 25.364 227.482 -22.684 -31.462 286.334 Approx polarizability: 609.287 47.003 344.106 -56.285 -74.726 537.254 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 --- -4.7026 -2.0258 -1.4421 -0.0017 -0.0011 -0.0007 Low frequencies --- 11.3025 20.6995 22.9491 Diagonal vibrational polarizability: 42.8270437 142.8801126 48.9588211 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 -- 11.2710 20.6975 22.9438 Red. masses -- 9.4128 7.5282 3.9054 Frc consts -- 0.0007 0.0019 0.0012 IR Inten -- 0.4601 0.3148 0.0425 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.16 -0.03 -0.03 0.03 -0.09 -0.02 -0.01 -0.03 2 9 0.05 0.07 0.04 0.10 0.01 0.02 0.03 -0.04 -0.01 3 9 -0.06 0.11 0.16 -0.06 -0.08 0.20 -0.02 0.04 0.05 4 8 -0.01 -0.12 -0.09 -0.08 0.05 -0.11 -0.01 0.01 -0.03 5 7 0.12 -0.01 -0.10 -0.03 0.02 -0.06 0.01 -0.01 0.00 6 7 -0.03 -0.05 -0.01 0.03 0.06 -0.07 0.01 -0.00 -0.02 7 7 0.12 -0.06 -0.13 -0.11 0.02 -0.08 -0.01 -0.00 0.01 8 7 0.19 0.05 -0.11 -0.08 -0.02 0.02 0.01 -0.01 0.04 9 7 -0.09 0.26 0.11 0.15 -0.11 0.18 0.02 -0.02 0.03 10 6 0.01 -0.06 -0.05 -0.02 0.04 -0.08 0.00 -0.00 -0.03 11 6 -0.03 -0.07 -0.03 0.02 0.05 -0.12 0.01 -0.01 -0.05 12 6 0.08 -0.03 -0.09 0.02 0.04 -0.09 0.01 -0.01 -0.02 13 6 -0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.01 14 6 -0.05 -0.10 -0.01 0.05 0.08 -0.14 0.02 0.01 -0.06 15 6 -0.02 -0.09 -0.02 0.01 0.05 -0.10 0.00 -0.01 -0.04 16 6 0.01 0.04 0.05 0.03 -0.01 0.04 0.01 -0.01 0.00 17 6 -0.05 -0.04 0.02 -0.10 -0.01 0.02 -0.03 0.02 0.00 18 6 -0.03 -0.07 -0.01 0.01 0.03 -0.04 -0.01 0.01 -0.01 19 6 -0.01 0.09 0.10 0.02 -0.04 0.11 0.01 -0.00 0.02 20 6 -0.06 -0.00 0.07 -0.11 -0.04 0.09 -0.03 0.04 0.02 21 6 0.16 0.05 -0.09 -0.01 -0.00 -0.00 0.02 -0.02 0.02 22 6 -0.03 -0.13 -0.02 -0.02 0.02 -0.05 -0.02 0.00 -0.01 23 6 -0.04 0.07 0.11 -0.05 -0.05 0.13 -0.02 0.02 0.03 24 6 -0.04 -0.01 0.01 0.03 0.01 -0.00 -0.00 0.01 0.01 25 6 0.16 -0.02 -0.14 -0.14 -0.00 -0.03 -0.01 -0.00 0.03 26 6 -0.04 -0.01 0.01 0.02 -0.10 0.01 -0.04 0.23 0.09 27 6 -0.05 0.05 0.04 0.08 0.09 0.03 0.04 -0.20 -0.07 28 6 -0.05 0.06 0.04 0.05 -0.13 0.05 -0.03 0.22 0.10 29 6 -0.06 0.12 0.06 0.11 0.06 0.07 0.05 -0.21 -0.07 30 6 -0.06 0.13 0.06 0.09 -0.05 0.09 0.01 -0.00 0.02 31 6 -0.07 0.20 0.09 0.12 -0.08 0.13 0.02 -0.01 0.02 32 1 -0.04 -0.05 -0.02 0.03 0.01 -0.13 0.00 -0.03 -0.06 33 1 0.09 -0.07 -0.12 0.02 0.07 -0.15 0.01 -0.01 -0.03 34 1 0.09 0.01 -0.06 0.08 0.04 -0.07 0.03 -0.02 -0.02 35 1 -0.03 -0.13 -0.01 0.05 0.11 -0.12 0.02 0.03 -0.05 36 1 -0.05 -0.07 -0.02 0.05 0.08 -0.16 0.02 0.02 -0.08 37 1 -0.08 -0.11 0.01 0.05 0.08 -0.16 0.01 0.01 -0.08 38 1 0.03 -0.12 -0.11 -0.11 0.05 -0.11 -0.01 0.01 -0.02 39 1 -0.06 -0.09 -0.02 -0.15 0.00 -0.02 -0.04 0.04 -0.00 40 1 0.01 0.14 0.13 0.07 -0.05 0.15 0.02 -0.01 0.03 41 1 -0.09 -0.02 0.08 -0.17 -0.05 0.11 -0.05 0.06 0.03 42 1 0.17 0.09 -0.07 0.05 -0.01 0.02 0.03 -0.03 0.02 43 1 -0.03 -0.16 -0.02 -0.04 0.01 -0.04 -0.03 -0.01 -0.00 44 1 0.18 -0.04 -0.16 -0.20 -0.01 -0.04 -0.02 0.00 0.03 45 1 -0.03 -0.06 -0.00 -0.02 -0.17 -0.02 -0.07 0.42 0.16 46 1 -0.05 0.05 0.04 0.09 0.17 0.02 0.07 -0.36 -0.13 47 1 -0.05 0.06 0.04 0.03 -0.22 0.06 -0.06 0.39 0.17 48 1 -0.07 0.17 0.08 0.14 0.13 0.10 0.08 -0.38 -0.13 4 5 6 A A A Frequencies -- 34.1370 39.1361 51.3030 Red. masses -- 9.5539 6.6545 8.2453 Frc consts -- 0.0066 0.0060 0.0128 IR Inten -- 0.1466 1.0065 0.2526 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.05 0.04 0.03 -0.06 -0.00 -0.06 0.25 0.02 2 9 0.04 -0.17 -0.03 -0.03 0.30 0.03 -0.01 -0.06 -0.04 3 9 -0.04 0.37 0.07 0.03 0.06 -0.04 -0.04 0.12 -0.01 4 8 0.04 -0.06 0.02 0.04 -0.01 -0.03 0.00 -0.10 -0.04 5 7 -0.05 -0.07 -0.02 -0.02 -0.02 0.01 0.02 -0.09 -0.00 6 7 0.04 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.13 -0.04 7 7 -0.05 -0.07 -0.02 -0.20 -0.06 -0.06 -0.08 -0.13 -0.05 8 7 -0.22 -0.23 -0.18 -0.11 -0.11 0.12 0.19 0.06 0.24 9 7 0.02 0.02 -0.01 -0.01 0.06 0.01 0.00 0.04 0.05 10 6 0.03 -0.06 0.02 0.04 0.01 -0.02 0.00 -0.10 -0.04 11 6 0.04 -0.04 0.03 0.01 0.01 0.01 0.01 -0.10 -0.03 12 6 -0.01 -0.04 0.01 0.07 0.03 -0.03 0.02 -0.10 -0.04 13 6 0.03 -0.04 0.01 0.03 0.02 -0.02 -0.00 -0.08 -0.04 14 6 0.05 -0.05 0.04 -0.01 -0.03 0.03 0.02 -0.10 -0.03 15 6 0.04 -0.02 0.03 0.01 -0.01 0.01 -0.00 -0.05 -0.03 16 6 0.02 -0.05 -0.00 0.00 0.17 0.01 -0.01 -0.04 -0.04 17 6 0.01 0.09 0.03 0.07 -0.12 -0.05 0.00 -0.08 -0.04 18 6 0.04 0.01 0.01 0.02 -0.05 -0.00 -0.02 0.04 -0.02 19 6 0.00 0.07 0.01 -0.00 0.19 0.00 -0.02 0.02 -0.03 20 6 -0.01 0.22 0.05 0.07 -0.11 -0.06 -0.01 -0.02 -0.03 21 6 -0.16 -0.17 -0.12 0.03 -0.05 0.12 0.19 0.02 0.18 22 6 0.04 0.05 0.02 0.03 -0.08 -0.01 -0.06 0.26 0.01 23 6 -0.02 0.22 0.04 0.03 0.04 -0.03 -0.02 0.04 -0.02 24 6 0.03 0.01 0.01 0.02 -0.04 -0.00 -0.01 0.00 -0.03 25 6 -0.14 -0.17 -0.11 -0.25 -0.11 0.01 0.02 -0.03 0.10 26 6 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.02 -0.04 -0.03 27 6 0.02 0.03 0.02 0.02 -0.05 -0.01 -0.01 0.02 -0.02 28 6 0.04 -0.02 -0.02 0.01 0.01 0.00 -0.01 -0.04 -0.01 29 6 0.02 0.04 0.01 0.01 -0.04 -0.01 0.00 0.03 -0.00 30 6 0.03 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 31 6 0.02 0.01 -0.01 0.00 0.03 0.00 0.00 0.02 0.03 32 1 0.05 -0.04 0.04 -0.01 0.04 0.02 0.01 -0.09 -0.03 33 1 -0.02 -0.00 0.02 0.07 0.07 -0.12 0.02 -0.11 -0.06 34 1 -0.01 -0.04 0.01 0.16 0.02 -0.00 0.04 -0.11 -0.04 35 1 0.05 -0.06 0.04 -0.01 -0.05 0.02 0.03 -0.11 -0.02 36 1 0.05 -0.06 0.04 -0.01 -0.02 0.04 0.03 -0.11 -0.03 37 1 0.05 -0.05 0.05 -0.02 -0.02 0.06 0.02 -0.10 -0.02 38 1 0.04 -0.06 0.02 -0.04 -0.03 -0.09 -0.04 -0.11 -0.07 39 1 0.01 0.11 0.03 0.09 -0.23 -0.07 0.01 -0.11 -0.05 40 1 -0.00 0.07 0.01 -0.03 0.31 0.02 -0.03 0.06 -0.02 41 1 -0.03 0.34 0.07 0.10 -0.23 -0.08 -0.01 -0.01 -0.03 42 1 -0.19 -0.19 -0.14 0.17 -0.03 0.19 0.30 0.07 0.25 43 1 0.03 0.10 0.02 0.04 -0.11 -0.01 -0.10 0.44 0.03 44 1 -0.16 -0.19 -0.13 -0.40 -0.15 -0.02 -0.03 -0.03 0.10 45 1 0.05 -0.05 -0.02 0.02 0.01 0.01 -0.03 -0.08 -0.04 46 1 0.02 0.05 0.03 0.02 -0.08 -0.01 -0.00 0.05 -0.02 47 1 0.04 -0.04 -0.03 0.01 0.04 0.01 -0.01 -0.07 -0.01 48 1 0.01 0.06 0.02 0.01 -0.05 -0.01 0.01 0.05 0.01 7 8 9 A A A Frequencies -- 54.0367 67.8577 72.1569 Red. masses -- 9.3477 6.1908 7.5124 Frc consts -- 0.0161 0.0168 0.0230 IR Inten -- 0.7466 0.3066 0.2495 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.15 0.00 -0.03 0.06 -0.03 0.13 -0.07 -0.04 2 9 -0.03 0.02 0.03 -0.04 0.17 0.05 -0.16 -0.02 0.03 3 9 0.01 -0.07 -0.01 -0.01 0.01 0.02 -0.09 0.10 -0.06 4 8 -0.01 0.04 0.05 -0.02 -0.01 -0.01 -0.08 -0.06 0.05 5 7 -0.02 0.04 0.02 0.06 -0.05 0.06 -0.08 -0.02 0.00 6 7 0.02 -0.15 -0.07 -0.01 -0.04 -0.05 -0.01 0.10 -0.05 7 7 0.04 0.06 0.05 0.23 0.09 0.20 -0.02 -0.04 0.00 8 7 -0.07 0.00 -0.08 -0.06 -0.17 -0.07 0.06 0.11 0.01 9 7 0.00 0.39 0.21 0.04 -0.07 0.03 0.20 -0.06 0.16 10 6 -0.02 0.04 0.04 0.00 -0.03 -0.01 -0.08 -0.05 0.05 11 6 -0.03 0.03 0.03 -0.00 -0.05 -0.05 -0.02 -0.01 0.09 12 6 -0.03 0.04 0.04 0.04 -0.07 0.02 -0.12 -0.04 0.04 13 6 -0.02 0.04 0.04 -0.00 -0.02 0.01 -0.07 -0.09 0.03 14 6 -0.10 0.02 0.04 -0.01 -0.02 -0.08 -0.08 -0.09 0.15 15 6 0.00 0.00 -0.02 -0.01 -0.04 -0.05 0.03 0.04 -0.01 16 6 -0.02 0.01 0.03 -0.02 0.08 0.03 -0.12 -0.03 0.01 17 6 -0.01 0.04 0.03 0.01 -0.12 -0.01 -0.03 -0.12 0.01 18 6 0.04 -0.16 -0.09 -0.03 0.04 -0.04 0.04 0.06 -0.09 19 6 -0.01 -0.02 0.01 -0.02 0.10 0.04 -0.12 0.04 -0.02 20 6 -0.01 0.01 0.02 0.01 -0.12 -0.01 -0.03 -0.07 -0.03 21 6 -0.09 0.01 -0.06 -0.11 -0.21 -0.10 -0.03 0.07 0.01 22 6 0.04 -0.01 -0.06 -0.05 0.12 -0.03 0.11 -0.03 -0.10 23 6 -0.00 -0.03 0.01 -0.01 -0.00 0.01 -0.08 0.02 -0.03 24 6 0.05 -0.23 -0.11 -0.03 0.05 -0.02 0.04 0.07 -0.09 25 6 0.01 0.03 -0.02 0.15 0.01 0.12 0.06 0.04 0.00 26 6 0.04 -0.19 -0.08 -0.04 0.04 -0.01 0.02 0.07 -0.05 27 6 0.08 -0.26 -0.12 -0.01 0.06 -0.02 0.10 0.06 -0.09 28 6 0.03 -0.10 -0.03 -0.03 0.02 0.00 0.04 0.05 -0.00 29 6 0.07 -0.17 -0.07 0.00 0.05 -0.01 0.12 0.04 -0.05 30 6 0.05 -0.05 -0.01 -0.00 0.02 0.01 0.10 0.03 -0.01 31 6 0.02 0.17 0.10 0.02 -0.02 0.02 0.14 -0.01 0.06 32 1 -0.01 0.05 0.06 -0.01 -0.07 -0.06 0.04 0.02 0.16 33 1 -0.03 0.04 0.06 0.04 -0.08 0.00 -0.12 -0.05 0.09 34 1 -0.05 0.05 0.04 0.06 -0.08 0.02 -0.17 -0.02 0.03 35 1 -0.13 0.01 0.00 -0.01 0.01 -0.07 -0.16 -0.12 0.07 36 1 -0.12 0.02 0.09 -0.01 -0.01 -0.08 -0.11 -0.16 0.24 37 1 -0.09 0.02 0.03 -0.00 -0.02 -0.11 -0.01 -0.05 0.18 38 1 0.01 0.05 0.06 0.07 0.01 0.06 -0.07 -0.06 0.04 39 1 -0.01 0.07 0.04 0.03 -0.19 -0.03 -0.00 -0.18 0.02 40 1 -0.01 -0.05 0.00 -0.04 0.19 0.05 -0.16 0.10 -0.02 41 1 -0.00 0.01 0.02 0.03 -0.20 -0.03 0.00 -0.09 -0.04 42 1 -0.15 -0.01 -0.09 -0.27 -0.34 -0.23 -0.07 0.11 0.01 43 1 0.05 0.04 -0.07 -0.06 0.19 -0.01 0.15 -0.09 -0.13 44 1 0.04 0.04 -0.02 0.25 0.10 0.19 0.12 0.04 0.00 45 1 0.03 -0.20 -0.08 -0.05 0.02 -0.02 -0.01 0.08 -0.04 46 1 0.10 -0.31 -0.15 -0.00 0.07 -0.03 0.12 0.07 -0.12 47 1 0.01 -0.03 0.01 -0.03 0.00 0.01 0.02 0.05 0.03 48 1 0.09 -0.16 -0.06 0.02 0.05 -0.00 0.16 0.03 -0.05 10 11 12 A A A Frequencies -- 93.8573 119.0645 137.1172 Red. masses -- 5.7802 4.2667 8.1095 Frc consts -- 0.0300 0.0356 0.0898 IR Inten -- 2.3775 2.4279 4.1696 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.03 0.02 -0.01 0.03 0.02 -0.07 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.01 -0.07 0.08 -0.04 -0.01 3 9 -0.08 0.13 0.05 -0.00 -0.02 0.04 0.04 0.07 0.04 4 8 -0.06 0.03 -0.05 0.02 -0.09 -0.12 0.04 0.02 0.02 5 7 -0.10 -0.01 -0.05 -0.01 0.01 -0.07 -0.00 -0.00 0.00 6 7 0.06 0.06 0.07 -0.02 0.04 0.02 -0.10 0.18 0.07 7 7 0.00 0.07 0.03 0.01 0.16 0.03 -0.00 -0.01 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.02 0.10 0.00 0.01 -0.01 9 7 -0.09 0.12 -0.14 0.01 0.01 0.03 0.07 0.08 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.03 0.00 0.01 11 6 0.07 0.03 -0.04 -0.02 0.02 0.06 0.01 0.00 0.01 12 6 -0.09 -0.01 -0.05 0.04 0.04 -0.13 0.00 0.00 0.01 13 6 -0.02 -0.10 -0.05 0.02 0.01 -0.07 0.05 -0.02 -0.01 14 6 0.21 0.07 -0.06 -0.09 -0.16 0.20 0.17 0.07 -0.04 15 6 0.03 0.07 0.04 -0.01 0.04 0.03 -0.05 0.04 0.08 16 6 -0.02 -0.03 -0.03 0.05 -0.01 -0.06 0.06 -0.02 -0.00 17 6 -0.02 -0.19 -0.06 -0.02 0.04 -0.06 0.06 -0.07 -0.02 18 6 0.05 -0.02 0.08 -0.01 0.01 0.01 -0.08 0.17 0.03 19 6 -0.04 0.04 0.00 0.04 -0.03 -0.02 0.06 0.00 0.01 20 6 -0.04 -0.14 -0.04 -0.03 0.04 -0.02 0.06 -0.07 -0.01 21 6 -0.09 0.00 -0.04 -0.04 -0.09 -0.03 0.00 0.01 0.00 22 6 0.03 -0.07 0.07 0.02 -0.02 0.01 -0.02 0.08 0.02 23 6 -0.05 0.00 0.00 0.00 -0.00 0.00 0.06 -0.00 0.01 24 6 0.06 -0.05 0.08 -0.01 0.00 -0.00 -0.11 0.09 -0.06 25 6 0.06 0.13 0.08 -0.01 0.14 0.14 0.00 -0.01 -0.01 26 6 0.08 -0.06 0.04 -0.01 -0.00 -0.00 -0.10 0.00 -0.11 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.12 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.01 -0.01 -0.10 -0.11 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.11 -0.12 -0.16 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.11 -0.14 -0.17 31 6 -0.02 0.03 -0.05 -0.00 -0.00 0.01 -0.06 -0.05 -0.00 32 1 0.05 -0.04 -0.09 -0.03 0.14 0.13 -0.03 -0.06 -0.07 33 1 -0.10 0.01 -0.03 0.04 0.08 -0.20 0.00 0.01 0.02 34 1 -0.10 -0.02 -0.06 0.12 0.04 -0.10 -0.00 0.00 0.01 35 1 0.24 0.14 -0.00 -0.11 -0.30 0.11 0.25 0.13 0.06 36 1 0.26 0.02 -0.14 -0.11 -0.20 0.26 0.22 0.07 -0.16 37 1 0.26 0.09 -0.07 -0.11 -0.13 0.33 0.16 0.06 -0.05 38 1 -0.07 0.03 -0.03 0.08 -0.08 -0.15 0.02 0.02 0.03 39 1 -0.02 -0.25 -0.08 -0.05 0.06 -0.07 0.07 -0.10 -0.02 40 1 -0.05 0.13 0.03 0.07 -0.05 -0.00 0.05 0.03 0.02 41 1 -0.04 -0.19 -0.04 -0.07 0.07 -0.00 0.06 -0.10 -0.01 42 1 -0.15 -0.05 -0.10 -0.05 -0.22 -0.09 0.00 0.02 0.01 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.01 0.01 0.03 0.00 44 1 0.14 0.20 0.14 -0.01 0.24 0.24 0.00 -0.01 -0.01 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.09 0.04 -0.09 46 1 0.01 -0.08 0.09 -0.01 -0.00 -0.01 -0.14 0.02 -0.07 47 1 0.09 -0.04 -0.02 -0.01 -0.01 -0.01 -0.08 -0.14 -0.19 48 1 -0.02 -0.07 0.03 -0.01 -0.01 -0.01 -0.12 -0.16 -0.18 13 14 15 A A A Frequencies -- 143.3822 161.1392 187.5610 Red. masses -- 8.4373 6.2646 7.0306 Frc consts -- 0.1022 0.0958 0.1457 IR Inten -- 3.4716 2.3802 0.2125 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.00 0.05 0.05 0.11 -0.02 0.05 0.01 2 9 -0.14 0.07 0.01 -0.08 0.07 -0.00 -0.03 -0.19 -0.02 3 9 -0.06 -0.13 -0.09 -0.06 -0.09 -0.04 -0.06 0.14 -0.03 4 8 -0.09 -0.07 -0.08 -0.05 -0.05 -0.07 -0.11 0.08 -0.06 5 7 0.14 -0.04 0.04 0.03 -0.01 -0.03 0.27 0.15 0.10 6 7 -0.01 0.23 0.06 0.03 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.06 0.01 0.01 0.02 -0.02 0.11 0.10 0.02 8 7 0.04 -0.14 0.00 0.01 -0.04 0.02 -0.04 -0.15 -0.02 9 7 -0.06 0.22 -0.08 0.13 -0.16 0.15 0.00 -0.05 0.01 10 6 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 -0.03 0.09 -0.01 11 6 0.01 0.00 -0.01 0.03 -0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.03 0.03 -0.01 -0.06 0.15 0.07 -0.01 13 6 -0.08 0.05 0.02 -0.05 0.01 -0.01 -0.03 0.02 0.03 14 6 0.08 -0.02 0.02 0.23 0.06 -0.04 -0.06 0.06 0.07 15 6 0.00 0.09 0.02 0.01 0.00 0.09 -0.02 0.10 0.01 16 6 -0.11 0.04 -0.00 -0.06 0.03 -0.01 -0.04 -0.07 -0.00 17 6 -0.11 0.16 0.04 -0.08 0.10 0.01 -0.00 -0.14 -0.01 18 6 -0.01 0.19 0.06 0.06 -0.15 0.02 0.01 -0.04 -0.00 19 6 -0.10 -0.00 -0.03 -0.06 0.00 -0.02 -0.04 -0.06 -0.03 20 6 -0.11 0.17 0.02 -0.09 0.12 0.01 0.02 -0.20 -0.05 21 6 0.12 -0.09 0.03 0.03 -0.05 -0.01 0.18 -0.00 0.06 22 6 -0.00 0.10 0.04 0.09 -0.12 0.03 0.01 -0.09 -0.01 23 6 -0.10 0.02 -0.03 -0.07 0.01 -0.02 -0.03 -0.06 -0.03 24 6 0.03 0.09 0.05 0.02 -0.09 -0.03 0.00 -0.05 -0.01 25 6 0.02 -0.12 -0.01 -0.00 0.00 0.02 -0.07 -0.08 -0.05 26 6 0.04 -0.01 0.03 0.04 0.00 -0.06 0.00 -0.02 -0.00 27 6 0.06 0.00 0.02 -0.05 -0.03 -0.01 -0.01 -0.03 0.00 28 6 0.07 -0.14 -0.00 -0.01 0.12 -0.08 -0.01 0.03 0.00 29 6 0.09 -0.13 -0.01 -0.10 0.09 -0.04 -0.03 0.02 0.01 30 6 0.09 -0.17 -0.01 -0.07 0.15 -0.07 -0.03 0.05 0.01 31 6 0.05 -0.03 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.00 32 1 0.02 -0.01 -0.00 -0.01 -0.06 -0.07 -0.01 0.15 0.05 33 1 0.11 -0.12 -0.10 0.04 -0.02 -0.10 0.19 -0.06 -0.09 34 1 0.13 -0.07 -0.02 0.06 -0.01 -0.04 0.18 0.08 0.01 35 1 0.11 -0.03 0.04 0.36 0.10 0.11 -0.13 0.05 0.00 36 1 0.10 -0.04 -0.02 0.30 0.10 -0.22 -0.09 -0.00 0.14 37 1 0.07 -0.01 0.06 0.16 0.04 -0.02 -0.00 0.09 0.09 38 1 -0.02 -0.06 -0.05 -0.03 -0.04 -0.06 -0.08 0.09 -0.04 39 1 -0.12 0.21 0.05 -0.10 0.14 0.01 0.02 -0.18 -0.01 40 1 -0.09 -0.06 -0.05 -0.05 -0.03 -0.02 -0.05 -0.04 -0.03 41 1 -0.10 0.23 0.02 -0.09 0.17 0.02 0.05 -0.28 -0.07 42 1 0.16 -0.09 0.05 0.04 -0.08 -0.02 0.28 -0.01 0.11 43 1 -0.00 0.04 0.04 0.11 -0.13 0.02 0.03 -0.16 -0.02 44 1 -0.04 -0.15 -0.04 -0.02 0.02 0.04 -0.24 -0.16 -0.11 45 1 0.02 0.03 0.04 0.10 -0.02 -0.06 0.01 -0.03 -0.01 46 1 0.07 0.05 0.02 -0.07 -0.08 0.02 -0.02 -0.05 0.01 47 1 0.07 -0.19 -0.00 0.02 0.18 -0.11 -0.01 0.05 -0.00 48 1 0.11 -0.17 -0.02 -0.16 0.12 -0.03 -0.04 0.03 0.01 16 17 18 A A A Frequencies -- 203.8485 215.5979 232.7130 Red. masses -- 6.5178 4.9473 2.7820 Frc consts -- 0.1596 0.1355 0.0888 IR Inten -- 2.9911 2.5703 0.2167 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.08 0.02 0.04 -0.05 0.05 -0.07 2 9 -0.14 -0.07 0.18 0.03 0.00 -0.00 -0.03 0.06 0.08 3 9 0.08 0.06 -0.15 0.02 0.01 0.00 0.05 0.04 -0.03 4 8 -0.08 -0.11 -0.06 0.01 -0.04 0.01 -0.03 0.00 -0.02 5 7 0.01 0.06 -0.15 0.01 -0.00 -0.00 -0.03 -0.05 -0.02 6 7 0.01 -0.08 -0.02 -0.12 0.06 -0.04 0.01 0.12 -0.03 7 7 -0.05 0.18 -0.10 0.00 0.00 0.00 -0.01 -0.05 -0.01 8 7 -0.04 0.02 0.06 0.00 -0.01 0.00 0.03 0.00 0.01 9 7 -0.01 0.03 -0.00 -0.13 -0.04 -0.14 -0.02 -0.04 0.02 10 6 0.02 -0.03 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.02 -0.05 -0.01 -0.03 -0.00 0.04 0.03 0.03 -0.02 12 6 0.09 0.10 -0.10 0.01 0.00 -0.00 -0.00 -0.02 -0.01 13 6 0.00 -0.05 0.17 0.01 -0.00 -0.00 0.02 -0.04 0.04 14 6 0.00 0.04 -0.10 0.18 0.03 0.03 0.07 -0.05 0.05 15 6 0.02 -0.10 -0.02 -0.06 0.05 0.06 0.00 0.11 -0.04 16 6 -0.04 -0.07 0.14 0.01 -0.00 0.00 0.02 -0.04 0.04 17 6 0.08 -0.01 0.16 0.01 0.00 -0.00 0.04 0.01 0.05 18 6 -0.01 0.02 -0.00 -0.06 0.01 -0.14 0.00 -0.01 -0.01 19 6 -0.03 -0.06 0.03 0.02 -0.01 0.00 0.03 -0.08 0.00 20 6 0.11 0.03 0.07 0.01 0.01 0.00 0.04 0.06 0.03 21 6 0.01 -0.03 -0.07 0.01 -0.01 0.00 -0.01 -0.03 -0.01 22 6 -0.02 0.08 0.00 0.06 -0.01 -0.12 -0.02 -0.09 -0.03 23 6 0.06 0.00 0.00 0.02 0.00 0.00 0.05 -0.01 0.01 24 6 -0.01 0.03 0.00 -0.08 -0.04 -0.14 0.00 -0.04 0.00 25 6 -0.08 0.15 0.04 0.00 -0.00 0.00 0.03 -0.01 0.01 26 6 -0.02 0.01 0.00 -0.16 -0.07 -0.03 -0.00 -0.03 0.01 27 6 -0.00 0.02 -0.00 0.02 -0.02 -0.13 -0.02 -0.04 0.01 28 6 -0.00 -0.02 0.00 -0.11 -0.02 0.14 -0.02 0.01 0.00 29 6 0.01 -0.01 -0.00 0.08 0.02 0.04 -0.04 0.00 0.00 30 6 0.01 -0.03 -0.00 -0.00 0.03 0.17 -0.04 0.03 0.01 31 6 0.00 -0.02 0.00 -0.01 0.00 0.15 -0.05 0.02 0.01 32 1 0.01 -0.09 -0.04 -0.06 -0.04 -0.02 0.06 0.03 0.02 33 1 0.09 0.14 -0.19 0.01 0.00 -0.02 -0.01 0.01 -0.01 34 1 0.15 0.18 -0.04 0.02 0.01 0.01 0.01 -0.03 -0.01 35 1 0.13 0.02 0.01 0.38 0.03 0.20 -0.29 0.13 -0.17 36 1 0.03 0.22 -0.21 0.28 0.10 -0.21 0.01 -0.48 0.33 37 1 -0.16 -0.04 -0.15 0.06 0.00 0.09 0.54 0.14 0.04 38 1 -0.04 -0.11 -0.12 0.03 -0.04 -0.01 -0.02 0.01 0.01 39 1 0.13 -0.02 0.21 0.02 0.01 0.00 0.05 0.04 0.07 40 1 -0.09 -0.07 -0.03 0.01 -0.01 -0.00 0.01 -0.10 -0.02 41 1 0.17 0.07 0.05 0.01 0.01 0.00 0.04 0.13 0.04 42 1 0.06 -0.14 -0.10 0.01 -0.01 0.00 -0.02 -0.03 -0.01 43 1 -0.04 0.16 0.02 0.13 -0.04 -0.18 -0.02 -0.18 -0.02 44 1 -0.12 0.24 0.13 -0.00 -0.00 0.01 0.06 -0.00 0.02 45 1 -0.03 0.02 0.00 -0.27 -0.12 -0.05 0.01 -0.03 0.00 46 1 0.00 0.03 -0.01 0.08 -0.01 -0.22 -0.03 -0.06 0.02 47 1 -0.01 -0.04 0.01 -0.17 -0.03 0.24 -0.01 0.03 -0.01 48 1 0.02 -0.02 -0.01 0.21 0.05 0.05 -0.05 0.01 0.01 19 20 21 A A A Frequencies -- 237.4607 247.8064 277.6800 Red. masses -- 7.0944 1.4485 7.1797 Frc consts -- 0.2357 0.0524 0.3262 IR Inten -- 0.5278 0.1919 0.3707 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.03 -0.04 0.05 -0.02 0.04 -0.09 -0.07 0.09 2 9 0.05 -0.28 -0.01 0.01 0.00 -0.02 0.06 0.00 0.00 3 9 0.08 -0.20 -0.07 -0.02 -0.01 0.01 0.04 0.03 -0.02 4 8 -0.02 -0.03 -0.02 0.00 0.01 0.01 -0.02 -0.07 -0.01 5 7 -0.02 -0.02 -0.03 0.02 0.02 -0.02 -0.03 -0.06 -0.04 6 7 0.00 0.06 -0.01 -0.00 -0.06 0.01 -0.12 0.18 0.11 7 7 -0.01 -0.01 -0.01 -0.00 0.03 -0.01 -0.01 -0.04 -0.02 8 7 0.01 0.00 0.01 -0.01 -0.00 0.00 0.03 -0.01 0.02 9 7 -0.01 -0.02 0.01 -0.02 0.01 -0.01 0.16 -0.09 -0.11 10 6 0.00 -0.02 -0.01 -0.00 -0.00 0.01 -0.03 -0.02 0.01 11 6 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.08 -0.01 0.01 12 6 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.02 -0.02 13 6 -0.01 0.04 0.04 -0.00 -0.00 -0.02 -0.01 0.02 0.01 14 6 0.05 -0.03 0.03 -0.02 0.04 -0.04 -0.14 0.11 -0.09 15 6 0.00 0.06 -0.02 0.01 -0.05 0.02 -0.10 0.02 0.07 16 6 -0.03 0.17 0.07 -0.01 0.01 -0.02 0.01 0.00 0.01 17 6 0.03 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.07 0.11 0.07 19 6 -0.08 0.46 0.11 -0.01 0.01 -0.01 0.02 -0.01 0.01 20 6 0.04 -0.03 0.01 -0.02 0.00 -0.01 0.03 -0.02 -0.00 21 6 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.02 22 6 -0.01 -0.05 -0.01 0.02 0.05 0.01 -0.10 0.11 0.08 23 6 -0.00 0.17 0.04 -0.02 0.00 -0.00 0.03 -0.01 0.00 24 6 0.00 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.12 -0.04 25 6 0.01 0.01 0.01 -0.02 0.02 -0.00 0.03 -0.01 0.02 26 6 0.00 -0.02 0.00 -0.02 0.00 0.00 0.07 -0.17 -0.11 27 6 -0.01 -0.02 0.00 -0.00 0.01 -0.01 0.09 -0.17 -0.07 28 6 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.06 0.04 -0.05 29 6 -0.02 0.00 0.00 0.01 -0.00 0.00 0.07 0.02 -0.01 30 6 -0.02 0.02 0.00 -0.00 -0.01 0.01 0.08 0.23 0.02 31 6 -0.02 0.01 0.00 -0.00 -0.01 0.02 0.10 0.22 -0.00 32 1 0.03 -0.00 0.00 -0.00 -0.04 -0.01 -0.09 -0.05 -0.02 33 1 -0.01 0.01 0.01 0.01 -0.00 -0.02 0.00 0.01 -0.06 34 1 -0.02 -0.02 -0.02 0.01 0.03 -0.00 0.04 -0.01 -0.00 35 1 -0.07 0.02 -0.05 -0.45 0.33 -0.26 -0.23 0.22 -0.11 36 1 0.03 -0.20 0.12 -0.11 -0.36 0.30 -0.18 0.14 -0.01 37 1 0.22 0.04 0.04 0.50 0.20 -0.21 -0.08 0.08 -0.25 38 1 -0.01 -0.03 -0.03 -0.00 0.00 0.01 0.03 -0.07 -0.02 39 1 0.06 -0.12 0.02 -0.02 -0.00 -0.02 0.03 -0.00 0.01 40 1 -0.11 0.52 0.11 -0.00 0.01 0.00 0.01 -0.02 0.00 41 1 0.10 -0.27 -0.04 -0.02 0.00 -0.01 0.02 -0.03 0.00 42 1 -0.02 -0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.07 -0.03 43 1 -0.01 -0.10 -0.01 0.03 0.11 -0.00 -0.09 0.06 0.08 44 1 0.02 0.03 0.03 -0.04 0.02 0.01 0.05 0.02 0.05 45 1 0.01 -0.02 0.00 -0.04 -0.00 -0.00 0.13 -0.27 -0.15 46 1 -0.01 -0.03 0.01 0.00 0.02 -0.02 0.12 -0.25 -0.13 47 1 -0.00 0.02 -0.01 -0.02 -0.02 0.02 0.04 0.04 -0.02 48 1 -0.02 0.01 0.00 0.03 -0.00 0.00 0.03 0.01 -0.02 22 23 24 A A A Frequencies -- 283.8266 288.1607 301.1367 Red. masses -- 6.9381 4.6033 8.3890 Frc consts -- 0.3293 0.2252 0.4482 IR Inten -- 0.2243 0.1398 2.7831 Atom AN X Y Z X Y Z X Y Z 1 16 0.17 -0.06 -0.08 -0.09 -0.08 -0.07 -0.02 0.06 -0.05 2 9 -0.05 -0.00 0.00 -0.05 -0.00 -0.01 -0.22 -0.05 0.00 3 9 -0.03 -0.02 0.01 -0.04 -0.02 0.03 -0.10 -0.04 0.16 4 8 -0.01 0.09 -0.03 0.09 -0.00 0.08 0.41 -0.10 0.22 5 7 -0.01 -0.01 0.00 0.07 0.13 0.06 0.04 -0.03 -0.16 6 7 0.13 0.08 -0.03 0.00 -0.06 -0.03 -0.00 0.14 -0.01 7 7 -0.00 -0.01 0.00 0.01 0.12 0.03 -0.01 0.06 -0.12 8 7 0.01 0.01 -0.01 -0.07 0.02 -0.03 0.03 -0.06 0.07 9 7 -0.13 -0.15 0.07 0.06 -0.02 -0.03 -0.02 -0.01 0.02 10 6 0.04 0.02 -0.03 0.01 -0.01 0.02 0.08 -0.02 0.07 11 6 0.09 0.03 -0.03 0.01 -0.06 -0.00 0.00 0.00 0.04 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 0.02 0.01 0.00 13 6 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 0.03 -0.01 14 6 -0.08 -0.03 -0.00 0.23 -0.16 0.09 -0.06 0.12 -0.06 15 6 0.13 -0.00 -0.07 -0.00 -0.06 -0.03 0.01 0.09 -0.02 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 0.01 -0.04 17 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.07 0.13 0.03 -0.03 0.03 0.01 0.01 0.01 -0.01 19 6 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.06 20 6 -0.02 0.01 -0.00 -0.03 0.01 -0.00 -0.04 -0.04 -0.03 21 6 -0.01 0.00 -0.00 0.02 0.09 0.03 0.08 -0.12 -0.07 22 6 0.07 0.27 0.04 -0.11 0.13 0.02 0.02 -0.11 -0.03 23 6 -0.03 0.01 -0.01 -0.03 0.00 -0.00 -0.06 -0.02 -0.03 24 6 0.05 -0.08 0.03 0.00 -0.03 -0.01 0.01 -0.01 0.01 25 6 0.01 -0.00 -0.00 -0.07 0.04 -0.03 -0.02 0.05 0.04 26 6 0.03 -0.16 0.03 0.02 -0.05 -0.04 0.01 -0.01 0.01 27 6 -0.06 -0.16 0.01 0.03 -0.05 -0.02 -0.01 -0.01 0.01 28 6 -0.03 -0.00 0.04 0.02 0.01 -0.02 -0.00 -0.00 0.00 29 6 -0.12 -0.04 0.02 0.02 0.00 -0.01 -0.02 -0.00 0.00 30 6 -0.17 0.11 0.08 0.03 0.07 -0.00 -0.02 -0.00 0.00 31 6 -0.20 0.09 0.08 0.04 0.07 -0.01 -0.03 0.00 0.00 32 1 0.12 0.08 0.03 0.01 -0.06 -0.01 0.04 -0.04 0.05 33 1 -0.00 0.01 0.03 0.01 -0.02 0.08 0.01 -0.02 0.11 34 1 -0.02 -0.04 -0.02 -0.06 0.07 0.04 -0.12 0.09 -0.01 35 1 0.02 -0.20 -0.01 0.23 -0.15 0.10 -0.08 0.19 -0.03 36 1 -0.10 0.18 -0.01 0.30 -0.41 0.02 -0.08 0.21 -0.04 37 1 -0.31 -0.11 0.03 0.39 -0.05 0.26 -0.08 0.07 -0.19 38 1 -0.05 0.09 0.01 0.07 -0.01 0.04 0.32 -0.14 -0.01 39 1 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 -0.03 40 1 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.03 41 1 -0.01 0.02 -0.00 -0.02 0.02 -0.00 0.00 -0.05 -0.04 42 1 -0.01 0.01 -0.00 0.05 0.11 0.05 0.13 -0.23 -0.09 43 1 0.05 0.37 0.05 -0.16 0.21 0.06 0.03 -0.23 -0.04 44 1 0.01 -0.01 -0.01 -0.14 -0.01 -0.07 -0.07 0.13 0.13 45 1 0.04 -0.27 -0.01 0.04 -0.09 -0.05 0.01 0.01 0.02 46 1 -0.09 -0.26 0.06 0.04 -0.08 -0.04 -0.02 -0.02 0.03 47 1 0.01 0.03 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.01 48 1 -0.12 -0.06 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.00 25 26 27 A A A Frequencies -- 319.9080 341.5348 363.0928 Red. masses -- 7.5087 7.5887 5.1676 Frc consts -- 0.4528 0.5215 0.4014 IR Inten -- 1.3800 6.2156 2.0412 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.04 0.09 -0.01 -0.01 -0.02 -0.00 -0.04 -0.03 2 9 -0.24 -0.08 0.09 0.24 0.07 -0.06 0.03 -0.05 -0.01 3 9 0.02 -0.02 0.15 -0.05 0.03 -0.22 -0.09 0.09 -0.10 4 8 -0.02 0.39 -0.07 -0.02 0.25 0.24 0.11 -0.04 -0.05 5 7 -0.03 -0.10 -0.11 0.06 -0.06 -0.20 -0.11 -0.09 0.00 6 7 -0.03 -0.09 0.04 0.00 -0.00 -0.01 0.02 -0.08 -0.02 7 7 -0.02 -0.07 -0.08 -0.01 0.05 -0.17 -0.04 -0.13 0.02 8 7 0.07 -0.04 0.03 0.06 -0.08 0.07 0.04 0.03 -0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.08 0.10 -0.11 -0.04 -0.02 0.10 0.06 0.09 -0.01 11 6 0.01 0.08 -0.07 -0.00 -0.01 0.03 -0.01 0.07 0.02 12 6 0.00 -0.05 -0.04 -0.03 -0.04 0.04 0.14 0.08 -0.02 13 6 0.06 0.04 0.01 -0.05 -0.04 0.01 -0.03 0.24 0.07 14 6 0.01 -0.10 0.08 0.03 -0.04 0.06 0.08 0.04 0.07 15 6 -0.03 -0.05 0.05 0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.02 0.01 -0.03 0.09 0.03 17 6 0.03 0.02 0.01 -0.06 -0.02 0.03 -0.07 0.14 0.07 18 6 -0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 19 6 0.06 0.03 -0.05 -0.10 -0.02 0.10 -0.04 -0.06 0.03 20 6 0.04 -0.01 -0.04 -0.07 -0.01 0.09 -0.01 -0.21 0.02 21 6 0.03 -0.11 -0.06 0.11 -0.16 -0.10 -0.09 -0.03 -0.01 22 6 -0.03 0.03 0.03 -0.01 0.01 -0.00 -0.02 0.07 0.01 23 6 0.05 0.01 -0.02 -0.09 -0.02 0.06 -0.06 -0.13 0.01 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.04 -0.01 0.01 -0.01 0.05 0.03 0.07 -0.03 0.02 26 6 -0.05 0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 27 6 0.02 0.02 -0.05 0.00 -0.00 0.00 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.21 -0.09 0.03 -0.02 0.04 -0.03 0.10 0.02 33 1 -0.01 -0.02 0.10 -0.01 -0.12 0.08 0.11 0.27 -0.20 34 1 -0.11 -0.10 -0.11 -0.14 0.16 0.08 0.35 0.01 0.03 35 1 0.03 -0.23 0.01 0.12 -0.11 0.11 0.05 0.08 0.06 36 1 0.02 -0.17 0.09 0.06 0.01 -0.02 0.10 -0.09 0.06 37 1 0.00 -0.05 0.24 -0.07 -0.06 0.13 0.19 0.10 0.12 38 1 -0.17 0.39 0.11 -0.25 0.22 0.26 0.17 -0.03 -0.10 39 1 0.04 0.05 0.02 -0.08 -0.00 0.01 -0.11 0.20 0.05 40 1 0.05 0.04 -0.05 -0.07 -0.01 0.13 0.01 -0.08 0.06 41 1 0.07 -0.02 -0.05 -0.10 -0.01 0.11 0.02 -0.34 -0.00 42 1 0.03 -0.16 -0.08 0.18 -0.28 -0.13 -0.15 -0.01 -0.03 43 1 -0.03 0.09 0.03 -0.02 0.02 0.00 -0.04 0.14 0.02 44 1 0.06 0.04 0.07 -0.07 0.14 0.13 0.17 -0.01 0.03 45 1 -0.07 0.00 -0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.04 0.05 -0.10 -0.00 0.00 0.01 -0.00 0.01 0.00 47 1 -0.05 -0.02 0.04 0.00 0.01 -0.00 -0.00 0.01 0.00 48 1 0.07 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 28 29 30 A A A Frequencies -- 387.2678 402.3773 408.1974 Red. masses -- 6.5814 5.0137 2.9348 Frc consts -- 0.5816 0.4783 0.2881 IR Inten -- 0.5623 3.6830 0.0614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.09 -0.06 -0.05 -0.05 0.00 0.00 0.00 2 9 -0.01 -0.00 0.07 -0.01 0.01 -0.00 0.00 -0.00 0.00 3 9 -0.06 0.00 -0.21 -0.03 -0.07 -0.05 0.00 0.00 -0.00 4 8 0.25 0.08 -0.07 0.05 -0.00 -0.04 0.00 -0.00 0.00 5 7 -0.01 0.04 0.09 -0.02 -0.03 0.02 0.00 0.00 0.00 6 7 0.00 0.08 0.07 0.06 -0.10 -0.01 -0.00 0.01 0.00 7 7 0.00 0.02 0.08 0.01 -0.06 0.02 0.00 0.00 -0.00 8 7 -0.04 0.05 -0.04 0.03 -0.01 -0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 0.00 10 6 0.13 0.02 -0.13 0.05 0.05 -0.01 -0.00 -0.00 -0.00 11 6 0.08 -0.04 -0.16 0.03 0.16 0.13 -0.00 -0.01 -0.01 12 6 0.04 0.00 -0.04 0.06 0.05 -0.04 -0.01 -0.01 0.00 13 6 0.06 -0.08 -0.01 0.06 -0.17 -0.03 -0.00 0.01 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.23 0.15 -0.00 -0.01 -0.01 15 6 0.01 -0.03 0.00 0.03 0.05 0.02 -0.00 0.00 -0.00 16 6 0.02 -0.04 0.03 0.02 -0.08 -0.03 -0.00 0.00 0.00 17 6 -0.05 -0.10 0.04 0.02 -0.19 -0.03 -0.00 0.01 0.00 18 6 0.01 0.03 0.05 0.01 -0.04 0.01 0.00 -0.01 -0.00 19 6 -0.04 -0.02 0.10 -0.01 0.01 0.01 0.00 -0.00 0.00 20 6 -0.09 0.02 0.15 -0.05 0.15 0.06 0.00 -0.01 -0.00 21 6 -0.04 0.09 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 22 6 0.04 -0.11 0.03 -0.06 0.07 0.04 0.01 -0.01 -0.00 23 6 -0.11 0.01 0.10 -0.06 0.11 0.04 0.00 -0.01 0.00 24 6 -0.03 0.03 -0.04 -0.02 0.00 -0.04 0.00 0.01 0.01 25 6 -0.01 -0.01 -0.02 0.04 -0.04 0.01 -0.00 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.04 -0.01 -0.04 0.03 -0.19 -0.07 27 6 -0.00 0.00 -0.06 -0.01 0.04 -0.04 -0.03 0.20 0.08 28 6 -0.03 -0.02 -0.00 -0.03 0.02 0.01 -0.03 0.20 0.07 29 6 0.03 0.00 -0.02 0.02 -0.00 -0.02 0.03 -0.19 -0.07 30 6 0.01 0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 31 6 0.02 0.02 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.01 32 1 0.01 0.02 -0.18 0.03 0.23 0.16 -0.00 -0.01 -0.01 33 1 0.02 0.06 -0.01 0.05 0.11 -0.16 -0.01 -0.01 0.02 34 1 0.05 -0.11 -0.09 0.19 0.01 -0.01 -0.02 -0.01 -0.00 35 1 -0.12 -0.29 -0.25 -0.01 0.28 0.17 -0.00 -0.02 -0.01 36 1 -0.14 -0.11 0.00 -0.01 0.27 0.14 -0.00 -0.02 -0.01 37 1 -0.14 -0.16 -0.08 -0.01 0.21 0.08 -0.00 -0.01 -0.01 38 1 0.18 0.08 -0.05 0.02 -0.01 -0.08 -0.00 -0.00 -0.00 39 1 -0.10 -0.11 -0.02 0.02 -0.31 -0.07 -0.00 0.02 0.00 40 1 0.05 -0.01 0.18 0.03 -0.03 0.03 -0.00 0.00 0.00 41 1 -0.13 0.07 0.17 -0.06 0.25 0.08 0.00 -0.01 -0.00 42 1 -0.07 0.16 0.07 -0.03 -0.01 0.01 0.00 0.00 0.00 43 1 0.06 -0.21 0.02 -0.12 0.15 0.08 0.00 0.03 -0.00 44 1 -0.00 -0.06 -0.08 0.07 -0.04 0.00 -0.01 0.00 -0.00 45 1 -0.08 -0.01 -0.05 -0.07 -0.04 -0.05 0.07 -0.44 -0.16 46 1 0.02 -0.01 -0.10 0.00 0.07 -0.05 -0.06 0.41 0.15 47 1 -0.05 -0.06 0.02 -0.05 0.04 0.04 -0.06 0.41 0.14 48 1 0.06 -0.01 -0.03 0.05 -0.01 -0.03 0.06 -0.43 -0.15 31 32 33 A A A Frequencies -- 427.2937 439.6780 465.6950 Red. masses -- 2.8968 4.8081 5.4278 Frc consts -- 0.3116 0.5476 0.6935 IR Inten -- 1.9145 0.0429 0.3726 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.03 -0.00 -0.07 0.00 -0.03 0.04 0.03 -0.00 2 9 0.01 0.00 -0.06 0.02 0.02 -0.01 -0.01 -0.01 0.01 3 9 -0.06 -0.04 0.07 0.00 0.03 0.01 0.02 -0.00 -0.02 4 8 -0.08 0.04 0.09 -0.05 -0.07 -0.03 0.02 0.02 -0.02 5 7 -0.05 -0.03 0.01 0.03 0.01 -0.02 -0.00 -0.00 0.00 6 7 0.03 0.03 0.03 0.18 -0.07 0.08 -0.07 -0.11 -0.08 7 7 -0.02 -0.03 0.01 0.01 0.03 -0.02 0.00 -0.01 0.00 8 7 0.01 0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.00 9 7 -0.01 -0.02 -0.01 -0.04 -0.05 -0.04 0.05 -0.11 -0.03 10 6 0.02 -0.03 0.10 -0.01 -0.01 0.01 -0.01 0.03 -0.03 11 6 0.04 -0.07 -0.01 0.09 0.03 0.02 -0.07 0.02 0.03 12 6 0.19 0.10 0.01 -0.11 -0.05 0.04 -0.01 -0.00 -0.02 13 6 0.01 -0.02 0.03 -0.01 0.03 0.00 -0.01 0.03 -0.01 14 6 -0.00 -0.07 -0.04 -0.01 0.04 0.03 0.02 0.04 0.04 15 6 0.04 -0.04 -0.01 0.11 0.01 -0.01 -0.05 -0.06 -0.00 16 6 -0.03 -0.01 -0.03 -0.00 0.01 -0.00 0.01 0.03 0.01 17 6 0.03 -0.03 0.02 -0.02 0.11 0.02 0.00 -0.06 -0.03 18 6 0.01 0.02 0.04 0.09 0.01 0.14 -0.06 0.05 -0.07 19 6 -0.02 0.01 -0.07 -0.00 0.02 0.00 0.01 -0.03 0.02 20 6 0.02 0.04 -0.04 0.02 -0.07 -0.02 -0.02 0.03 0.02 21 6 -0.05 0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.01 0.00 22 6 0.01 -0.08 0.02 0.02 -0.09 0.14 0.02 -0.10 -0.10 23 6 -0.03 0.03 -0.06 0.02 -0.07 -0.02 -0.00 0.03 0.03 24 6 -0.02 0.05 -0.01 -0.05 0.15 -0.08 -0.03 0.26 0.16 25 6 0.02 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 26 6 -0.02 -0.01 -0.03 -0.09 0.01 -0.10 0.04 0.03 0.06 27 6 -0.00 0.01 -0.04 -0.01 0.04 -0.15 0.00 0.01 0.10 28 6 -0.01 -0.02 -0.01 -0.05 -0.08 -0.02 0.06 -0.17 -0.06 29 6 0.02 -0.02 -0.03 0.05 -0.04 -0.09 0.01 -0.19 -0.02 30 6 -0.00 0.02 0.01 -0.01 0.04 0.04 -0.01 0.08 0.02 31 6 -0.00 0.04 0.04 0.01 0.08 0.15 -0.06 0.31 0.03 32 1 0.07 -0.10 -0.00 0.14 0.02 0.06 -0.11 0.04 0.01 33 1 0.18 0.28 -0.41 -0.10 -0.15 0.30 -0.01 -0.01 0.00 34 1 0.56 0.20 0.19 -0.35 -0.07 -0.06 -0.02 -0.02 -0.03 35 1 -0.00 -0.09 -0.05 -0.04 -0.00 -0.02 0.05 0.11 0.10 36 1 -0.02 -0.02 -0.02 -0.05 0.10 0.09 0.07 -0.03 -0.03 37 1 -0.04 -0.09 -0.05 -0.05 0.01 -0.01 0.09 0.07 0.05 38 1 -0.20 0.03 0.08 0.04 -0.06 -0.04 0.03 0.02 -0.02 39 1 0.06 -0.07 0.02 -0.04 0.22 0.04 0.01 -0.15 -0.05 40 1 -0.05 -0.01 -0.10 -0.02 0.10 0.02 0.05 -0.12 0.01 41 1 0.09 0.06 -0.07 0.02 -0.10 -0.03 -0.04 0.02 0.03 42 1 -0.08 0.03 -0.01 0.05 -0.04 -0.01 -0.00 -0.01 -0.00 43 1 0.00 -0.13 0.04 -0.09 -0.11 0.23 0.07 -0.07 -0.15 44 1 0.07 0.02 -0.00 -0.05 0.01 0.01 0.01 -0.01 0.00 45 1 -0.04 -0.04 -0.04 -0.17 -0.09 -0.14 0.11 -0.14 0.00 46 1 0.01 -0.01 -0.06 0.03 -0.02 -0.22 0.01 -0.16 0.06 47 1 -0.02 -0.06 -0.01 -0.07 -0.20 -0.01 0.11 -0.40 -0.17 48 1 0.04 -0.06 -0.04 0.17 -0.13 -0.12 -0.01 -0.44 -0.11 34 35 36 A A A Frequencies -- 483.1864 518.4218 531.0075 Red. masses -- 3.1337 6.6757 5.0354 Frc consts -- 0.4311 1.0571 0.8365 IR Inten -- 6.9768 4.8057 24.5902 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.02 -0.01 2 9 0.02 -0.04 -0.01 0.23 0.00 0.23 0.01 -0.03 0.13 3 9 0.01 -0.01 0.00 -0.20 -0.04 0.03 0.16 0.03 0.01 4 8 -0.01 -0.03 -0.00 0.07 0.00 -0.05 0.10 0.03 0.14 5 7 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.02 6 7 0.03 0.00 0.03 -0.01 -0.01 -0.02 0.05 -0.05 0.05 7 7 -0.01 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 8 7 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.02 9 7 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.05 -0.02 0.01 10 6 -0.02 0.03 0.01 0.03 0.03 -0.04 -0.17 -0.04 -0.06 11 6 -0.01 0.00 -0.04 0.01 0.04 -0.03 -0.09 0.02 -0.04 12 6 -0.03 -0.01 0.04 -0.05 -0.02 -0.00 0.01 -0.02 -0.15 13 6 -0.05 0.19 0.04 -0.03 -0.04 0.12 -0.17 -0.02 -0.08 14 6 0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.02 15 6 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.04 0.11 -0.00 16 6 -0.05 0.22 0.05 0.01 -0.04 0.18 -0.04 -0.02 0.11 17 6 0.03 -0.17 -0.04 -0.04 -0.03 0.12 -0.12 0.01 -0.13 18 6 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.06 -0.04 0.04 19 6 0.02 -0.15 -0.03 0.02 0.05 -0.20 -0.01 -0.01 0.05 20 6 -0.01 0.09 0.01 -0.01 0.05 -0.23 -0.09 0.01 -0.14 21 6 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 22 6 0.01 0.00 0.04 -0.01 0.01 -0.02 0.02 0.03 0.06 23 6 -0.01 0.10 0.02 -0.07 0.04 -0.26 0.11 0.02 0.00 24 6 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.03 0.02 -0.03 25 6 0.00 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.03 0.02 -0.02 27 6 -0.00 0.00 -0.03 -0.00 0.00 0.01 0.01 0.03 -0.04 28 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 29 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.05 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 31 6 0.00 -0.03 0.02 -0.00 0.02 -0.01 -0.02 -0.00 0.07 32 1 0.01 -0.02 -0.04 -0.00 0.06 -0.04 -0.04 -0.02 -0.02 33 1 -0.04 -0.04 0.17 -0.06 -0.06 0.17 0.05 -0.01 -0.60 34 1 -0.15 -0.02 -0.01 -0.18 -0.08 -0.08 0.39 0.06 0.03 35 1 0.01 -0.08 -0.05 -0.01 -0.04 -0.03 0.02 -0.02 0.01 36 1 0.01 -0.08 -0.02 -0.01 -0.01 0.02 0.02 -0.06 -0.07 37 1 0.01 -0.02 0.03 -0.01 0.02 0.05 0.00 0.01 0.04 38 1 -0.08 -0.05 -0.11 0.18 0.02 -0.01 -0.07 0.00 0.03 39 1 0.12 -0.56 -0.11 0.09 -0.03 0.24 -0.04 0.01 -0.07 40 1 0.10 -0.58 -0.13 -0.20 0.06 -0.38 -0.15 -0.02 -0.07 41 1 0.00 0.00 -0.00 0.27 0.13 -0.33 -0.25 -0.03 -0.08 42 1 0.00 -0.04 -0.03 0.01 -0.00 0.01 -0.00 0.05 0.03 43 1 -0.01 0.00 0.06 0.01 0.04 -0.03 -0.04 0.10 0.11 44 1 0.00 0.02 0.02 -0.01 -0.01 -0.00 0.03 -0.03 -0.02 45 1 -0.02 0.01 -0.02 0.00 -0.00 0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.01 0.02 -0.03 47 1 -0.01 0.02 0.01 -0.00 -0.02 -0.00 0.04 -0.01 -0.03 48 1 0.02 0.04 -0.00 -0.01 -0.02 0.00 0.06 0.01 -0.04 37 38 39 A A A Frequencies -- 537.2535 565.9708 576.0976 Red. masses -- 8.9833 4.5606 6.9309 Frc consts -- 1.5277 0.8607 1.3553 IR Inten -- 9.7774 9.9423 1.6269 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.14 0.01 -0.04 0.04 0.00 0.02 -0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.06 -0.00 -0.01 0.03 3 9 0.03 0.01 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.02 4 8 0.01 0.01 0.02 0.01 -0.03 0.01 -0.02 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.00 0.04 0.01 0.01 -0.02 -0.04 0.02 -0.02 7 7 0.00 0.00 0.01 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 7 0.28 0.11 -0.15 0.02 -0.09 -0.06 -0.09 0.03 -0.11 10 6 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 11 6 0.00 -0.00 -0.01 0.03 0.05 -0.07 -0.04 -0.04 0.05 12 6 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 13 6 -0.03 0.00 -0.01 -0.00 -0.02 0.03 0.03 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.02 15 6 0.01 0.02 -0.01 -0.02 0.16 -0.01 -0.01 -0.09 0.00 16 6 -0.01 0.01 0.02 -0.04 -0.03 -0.02 0.05 0.01 0.00 17 6 -0.02 0.00 -0.02 0.05 0.00 0.04 -0.02 -0.00 -0.01 18 6 -0.08 -0.04 0.12 0.02 -0.11 -0.03 -0.02 0.04 -0.02 19 6 -0.00 -0.01 0.01 -0.05 -0.00 0.01 0.04 0.01 -0.01 20 6 -0.02 0.00 -0.02 0.05 0.00 0.03 -0.02 -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 0.06 -0.00 0.14 -0.03 0.08 -0.00 -0.01 -0.01 -0.04 23 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 24 6 -0.24 -0.07 0.10 0.02 -0.15 -0.03 0.08 -0.02 0.12 25 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.04 -0.00 -0.03 0.08 0.04 0.07 -0.03 0.10 27 6 -0.17 -0.09 0.14 -0.02 0.09 0.05 0.08 -0.02 0.08 28 6 -0.25 -0.02 -0.03 -0.03 -0.05 -0.04 -0.11 0.06 -0.19 29 6 -0.12 -0.06 0.14 -0.01 -0.05 -0.04 -0.07 0.07 -0.22 30 6 0.08 0.04 -0.04 0.03 -0.21 -0.10 -0.09 0.05 -0.14 31 6 0.30 0.05 -0.06 0.00 0.28 0.17 0.23 -0.15 0.46 32 1 0.02 -0.01 0.00 0.05 0.02 -0.07 -0.06 -0.02 0.04 33 1 0.00 -0.00 -0.09 -0.00 0.01 0.04 0.00 -0.00 0.02 34 1 0.06 0.00 0.00 -0.02 0.02 0.02 -0.01 -0.01 -0.01 35 1 -0.01 -0.01 -0.02 -0.02 -0.15 -0.12 0.02 0.11 0.09 36 1 -0.01 0.00 -0.00 -0.03 -0.04 0.01 0.03 0.01 -0.03 37 1 -0.01 -0.01 -0.01 -0.05 -0.02 0.05 0.04 0.01 -0.04 38 1 -0.03 0.00 -0.00 -0.04 -0.05 -0.08 0.06 0.04 0.07 39 1 -0.01 -0.01 -0.02 0.05 0.01 0.05 -0.03 -0.00 -0.03 40 1 -0.02 -0.02 -0.02 -0.07 0.03 0.00 0.08 0.00 0.01 41 1 -0.04 -0.01 -0.01 0.08 0.01 0.02 -0.03 -0.00 -0.00 42 1 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 43 1 0.02 0.01 0.16 -0.02 0.16 -0.01 0.03 -0.09 -0.06 44 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 45 1 -0.17 -0.05 -0.00 -0.05 0.44 0.17 0.27 -0.02 0.11 46 1 -0.12 -0.06 0.07 -0.08 0.42 0.17 -0.03 -0.12 0.23 47 1 -0.36 -0.10 0.13 -0.07 0.26 0.06 -0.00 0.12 -0.35 48 1 -0.32 -0.09 0.13 -0.08 0.23 0.06 -0.24 0.03 -0.24 40 41 42 A A A Frequencies -- 578.0536 593.0779 613.3607 Red. masses -- 4.5795 2.4807 5.3703 Frc consts -- 0.9016 0.5141 1.1904 IR Inten -- 6.4192 26.0629 3.2664 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.04 0.09 0.02 0.02 -0.06 -0.05 -0.02 0.09 2 9 0.02 0.04 -0.11 0.03 0.01 -0.07 0.02 -0.05 -0.03 3 9 0.03 -0.01 0.06 0.01 -0.01 0.05 0.01 0.05 0.02 4 8 0.06 -0.04 0.01 0.04 0.06 -0.05 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 6 7 0.02 -0.06 -0.07 -0.02 0.00 0.06 0.04 0.04 -0.12 7 7 0.01 -0.01 -0.00 0.01 0.02 0.03 0.03 0.04 0.05 8 7 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.00 -0.03 9 7 0.00 0.06 -0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 10 6 -0.04 0.03 -0.00 -0.01 -0.01 -0.05 0.02 -0.10 -0.04 11 6 0.02 0.12 -0.13 -0.06 -0.03 0.04 0.15 -0.03 0.07 12 6 -0.02 0.02 -0.00 -0.02 -0.04 -0.10 -0.02 -0.09 -0.12 13 6 -0.05 -0.03 0.06 -0.05 -0.01 0.05 -0.01 -0.07 -0.00 14 6 -0.00 -0.04 -0.05 -0.00 0.02 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.05 -0.02 -0.09 0.03 0.12 -0.02 -0.04 16 6 -0.13 -0.08 -0.02 -0.12 0.01 0.01 -0.09 0.30 0.07 17 6 0.08 0.00 0.07 0.08 -0.01 0.05 0.01 -0.02 0.00 18 6 0.00 -0.06 -0.04 -0.00 0.03 0.03 -0.01 0.03 -0.06 19 6 -0.14 -0.02 0.03 -0.11 -0.03 0.02 -0.04 -0.00 0.01 20 6 0.10 0.01 0.04 0.08 0.01 0.03 -0.00 0.07 0.01 21 6 0.00 -0.01 0.00 0.01 0.02 0.02 0.02 0.05 0.03 22 6 -0.02 0.02 -0.04 0.02 -0.01 0.04 -0.05 -0.01 -0.08 23 6 0.02 0.02 -0.00 0.01 0.01 -0.01 0.06 -0.28 -0.06 24 6 -0.02 0.11 0.07 0.01 -0.02 -0.02 -0.01 -0.02 0.02 25 6 0.01 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.00 -0.01 26 6 -0.01 -0.02 0.02 0.02 0.00 -0.01 -0.04 -0.02 0.04 27 6 0.01 -0.04 0.02 0.01 0.01 -0.01 -0.00 -0.01 0.03 28 6 -0.04 -0.00 -0.03 0.02 0.01 0.00 -0.06 -0.01 0.00 29 6 -0.02 0.01 -0.02 0.01 0.01 -0.01 -0.02 -0.00 0.01 30 6 -0.03 0.15 0.03 0.00 -0.03 -0.00 -0.00 -0.01 -0.01 31 6 0.07 -0.15 0.00 -0.02 0.01 0.02 0.02 0.02 -0.03 32 1 0.06 0.07 -0.11 -0.10 0.00 0.02 0.19 -0.00 0.12 33 1 -0.02 0.01 0.01 -0.02 -0.04 -0.09 -0.01 -0.08 -0.23 34 1 -0.02 0.01 -0.01 0.00 -0.08 -0.11 0.09 -0.09 -0.08 35 1 -0.00 -0.23 -0.16 0.02 0.10 0.09 -0.05 0.08 0.03 36 1 -0.03 -0.09 0.02 0.03 -0.01 -0.04 -0.06 0.23 0.15 37 1 -0.05 0.00 0.14 0.04 0.02 -0.02 -0.07 -0.02 -0.11 38 1 0.10 -0.04 -0.07 0.68 0.19 0.42 -0.26 0.01 -0.01 39 1 0.13 0.01 0.12 0.14 0.01 0.12 0.00 0.05 0.03 40 1 -0.23 0.03 -0.03 -0.18 -0.07 -0.05 -0.07 -0.00 -0.02 41 1 0.15 0.02 0.02 0.13 0.04 0.02 -0.08 0.48 0.09 42 1 0.01 -0.02 0.00 0.04 0.06 0.05 0.06 0.13 0.09 43 1 -0.01 0.26 -0.06 -0.00 -0.12 0.06 0.04 -0.03 -0.15 44 1 0.01 -0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 45 1 0.07 -0.31 -0.09 0.01 0.06 0.01 -0.03 -0.00 0.04 46 1 0.03 -0.31 -0.05 -0.00 0.05 0.00 -0.01 0.00 0.04 47 1 0.01 -0.27 -0.14 0.02 0.08 0.02 -0.07 0.01 0.02 48 1 -0.02 -0.25 -0.11 0.02 0.06 0.01 -0.06 0.02 0.01 43 44 45 A A A Frequencies -- 620.3961 624.1651 640.7394 Red. masses -- 1.5335 5.1301 3.0546 Frc consts -- 0.3478 1.1775 0.7389 IR Inten -- 53.1960 12.1288 14.7212 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.02 0.04 0.04 -0.01 -0.09 -0.01 -0.01 0.00 2 9 -0.01 -0.01 0.03 -0.02 -0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 -0.00 -0.02 -0.12 0.01 -0.03 -0.04 -0.03 -0.01 4 8 -0.06 -0.01 0.01 -0.05 0.01 0.02 0.01 0.04 0.03 5 7 -0.02 -0.01 -0.03 -0.02 -0.02 -0.02 -0.05 -0.06 -0.04 6 7 0.03 0.01 -0.05 -0.05 -0.04 0.10 0.01 0.01 -0.02 7 7 0.01 0.01 -0.00 0.02 0.03 0.02 0.05 0.07 0.06 8 7 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.01 -0.04 9 7 0.02 0.00 -0.00 -0.04 -0.00 0.01 0.01 0.00 -0.00 10 6 -0.00 -0.01 0.03 -0.01 -0.06 0.00 -0.00 -0.09 -0.04 11 6 0.05 -0.02 0.01 -0.10 -0.06 -0.00 0.04 -0.07 0.06 12 6 0.01 0.02 0.01 -0.00 -0.03 -0.02 -0.03 -0.11 -0.12 13 6 0.00 0.02 -0.03 0.12 -0.03 -0.01 0.03 0.03 0.02 14 6 0.00 -0.01 -0.01 -0.03 -0.04 -0.06 -0.00 0.02 0.02 15 6 0.03 0.06 -0.03 -0.15 0.24 0.11 0.02 0.07 0.03 16 6 0.04 0.01 -0.00 0.09 0.15 -0.01 0.03 -0.02 -0.02 17 6 -0.03 -0.01 -0.05 0.07 -0.04 0.03 0.02 0.10 0.06 18 6 0.01 -0.03 -0.02 0.03 -0.17 0.01 0.01 -0.04 -0.02 19 6 0.04 -0.00 -0.00 0.11 0.06 -0.03 0.04 -0.06 -0.03 20 6 -0.04 -0.01 -0.02 0.03 0.05 0.09 0.05 -0.09 0.02 21 6 0.01 0.00 0.01 0.02 0.02 0.01 0.05 0.07 0.05 22 6 -0.02 0.01 -0.02 0.03 0.04 0.06 -0.01 0.01 -0.02 23 6 -0.01 0.04 0.02 -0.03 -0.19 -0.03 -0.06 0.20 0.04 24 6 -0.01 0.00 0.00 0.00 0.05 -0.00 -0.00 0.01 0.00 25 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 26 6 -0.02 0.00 0.01 0.04 0.06 -0.03 -0.01 0.01 0.01 27 6 -0.01 0.00 0.01 -0.01 0.03 -0.02 -0.00 0.00 0.00 28 6 -0.02 -0.01 0.00 0.07 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.00 -0.01 -0.00 30 6 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.00 0.01 0.00 31 6 0.01 0.01 -0.02 -0.01 -0.03 0.03 0.00 -0.00 -0.01 32 1 0.09 -0.05 0.03 -0.12 -0.07 -0.03 0.06 -0.05 0.09 33 1 0.01 0.05 -0.01 -0.00 -0.01 -0.11 -0.03 -0.08 -0.23 34 1 0.05 0.05 0.04 0.07 0.00 0.02 0.06 -0.10 -0.08 35 1 -0.01 -0.03 -0.03 -0.01 0.01 -0.01 -0.03 0.10 0.04 36 1 -0.02 0.04 0.02 -0.01 -0.04 -0.09 -0.03 0.14 0.05 37 1 -0.03 -0.04 -0.03 -0.02 -0.05 -0.09 -0.03 -0.04 -0.14 38 1 0.77 0.15 0.52 0.07 0.04 0.17 -0.38 -0.02 -0.08 39 1 -0.02 0.02 -0.04 0.01 0.04 0.01 0.03 -0.03 0.01 40 1 0.09 -0.06 0.01 0.23 0.16 0.11 0.13 -0.32 -0.05 41 1 -0.08 -0.07 -0.01 0.05 0.38 0.13 0.19 -0.50 -0.08 42 1 0.03 0.00 0.02 0.05 0.07 0.05 0.14 0.20 0.15 43 1 -0.00 0.08 -0.04 -0.12 0.39 0.16 -0.03 0.13 -0.01 44 1 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.03 45 1 -0.02 -0.02 0.00 0.04 -0.08 -0.08 -0.01 -0.03 -0.00 46 1 -0.00 -0.02 -0.00 0.01 -0.08 -0.06 0.00 -0.02 -0.00 47 1 -0.03 -0.04 0.00 0.10 -0.17 -0.08 -0.00 -0.05 -0.01 48 1 -0.01 -0.03 -0.00 0.07 -0.16 -0.06 -0.00 -0.04 -0.02 46 47 48 A A A Frequencies -- 660.4183 665.2524 684.9233 Red. masses -- 7.4438 3.6664 3.9108 Frc consts -- 1.9129 0.9560 1.0809 IR Inten -- 0.5376 15.8441 5.0418 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 3 9 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.01 -0.02 4 8 -0.00 -0.00 0.00 0.02 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.01 0.00 0.00 0.17 0.12 0.15 0.01 0.02 0.01 6 7 0.01 -0.04 0.06 -0.00 0.03 -0.00 0.06 -0.14 -0.05 7 7 -0.00 -0.00 -0.00 -0.11 -0.05 -0.06 0.06 0.04 0.04 8 7 0.00 0.00 0.00 0.08 0.14 0.08 0.09 0.06 0.07 9 7 0.01 -0.02 0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.01 -0.06 -0.04 -0.10 -0.00 -0.01 11 6 -0.02 0.00 -0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 -0.00 0.00 0.00 0.04 -0.10 -0.04 -0.07 -0.02 -0.10 13 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.05 0.01 -0.01 14 6 -0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.03 0.04 0.04 0.01 0.04 0.03 -0.02 0.07 -0.08 16 6 0.01 -0.00 -0.00 -0.02 0.03 0.01 0.07 0.02 -0.02 17 6 0.01 -0.00 0.00 0.01 0.03 0.01 0.08 0.01 0.02 18 6 -0.00 0.01 0.03 0.02 -0.07 -0.02 -0.04 0.23 0.06 19 6 0.01 0.01 -0.00 -0.01 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.01 0.00 0.01 0.02 -0.03 0.00 0.06 -0.00 0.07 21 6 -0.00 -0.00 -0.00 -0.15 -0.08 -0.13 -0.04 -0.05 -0.03 22 6 0.01 -0.02 0.05 -0.01 0.01 -0.01 0.00 -0.04 0.01 23 6 -0.00 -0.01 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.03 0.07 0.00 0.00 0.00 -0.01 0.02 0.01 25 6 0.00 -0.00 -0.00 -0.05 0.01 -0.03 -0.06 -0.08 -0.06 26 6 -0.16 -0.13 0.28 -0.01 0.02 0.01 0.01 -0.07 -0.04 27 6 0.37 0.04 0.05 -0.01 0.01 0.00 -0.00 -0.06 -0.02 28 6 -0.31 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 0.04 0.02 29 6 0.20 0.12 -0.24 -0.00 -0.01 -0.00 -0.02 0.04 0.03 30 6 -0.04 0.01 -0.07 -0.00 0.02 0.01 0.01 -0.07 -0.02 31 6 -0.14 0.06 -0.23 0.00 -0.00 -0.00 0.00 0.01 0.01 32 1 -0.03 -0.01 -0.03 0.04 -0.05 0.08 -0.02 0.03 -0.03 33 1 -0.00 -0.00 -0.01 0.07 -0.23 -0.03 -0.05 -0.05 -0.28 34 1 0.00 0.01 0.00 0.04 -0.12 -0.05 0.09 0.02 -0.02 35 1 -0.01 -0.02 -0.02 -0.03 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 -0.02 -0.01 -0.03 0.12 0.04 0.04 -0.11 -0.07 37 1 -0.00 -0.01 0.00 -0.03 -0.05 -0.15 0.03 0.07 0.15 38 1 -0.00 -0.00 -0.00 0.00 0.05 0.11 0.01 -0.03 0.03 39 1 0.01 -0.00 0.00 0.02 0.02 0.02 0.06 0.01 0.01 40 1 0.02 0.03 0.01 0.00 -0.15 -0.04 0.18 0.01 0.07 41 1 0.01 0.02 0.01 0.05 -0.12 -0.02 0.13 0.01 0.05 42 1 -0.01 -0.01 -0.01 -0.48 -0.33 -0.39 -0.14 -0.15 -0.12 43 1 -0.06 0.01 0.11 -0.04 0.19 0.01 0.11 -0.47 -0.06 44 1 -0.00 -0.00 -0.00 -0.12 -0.08 -0.12 -0.22 -0.22 -0.19 45 1 -0.08 -0.11 0.29 -0.00 -0.03 -0.01 -0.00 0.07 0.01 46 1 0.34 0.03 0.09 -0.00 -0.02 -0.01 -0.02 0.03 0.01 47 1 -0.27 -0.00 -0.06 0.01 -0.08 -0.02 -0.03 0.23 0.09 48 1 0.13 0.13 -0.24 0.01 -0.07 -0.02 -0.04 0.21 0.09 49 50 51 A A A Frequencies -- 693.0240 711.2187 727.8233 Red. masses -- 3.8676 5.6467 1.8792 Frc consts -- 1.0944 1.6829 0.5865 IR Inten -- 22.2346 4.6099 16.6868 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 -0.01 -0.07 -0.01 0.00 0.01 2 9 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 3 9 0.04 0.01 0.01 0.09 0.01 0.02 -0.01 -0.00 -0.00 4 8 0.01 -0.00 -0.02 0.01 0.03 -0.08 0.01 0.01 -0.01 5 7 -0.10 -0.07 -0.08 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 6 7 -0.03 0.07 0.03 -0.05 -0.21 0.02 0.01 0.04 -0.02 7 7 0.17 0.13 0.12 0.01 0.04 0.01 0.00 0.00 0.00 8 7 0.14 0.10 0.12 -0.01 0.03 0.01 -0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 10 6 0.05 0.02 0.02 0.14 -0.05 0.02 -0.01 0.01 -0.01 11 6 0.03 -0.00 0.01 0.14 -0.07 0.04 -0.03 -0.03 0.02 12 6 -0.02 0.07 0.03 0.09 -0.00 0.12 0.00 -0.01 -0.01 13 6 -0.02 0.01 0.01 -0.01 -0.06 0.01 -0.01 0.07 0.01 14 6 0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 -0.00 0.01 15 6 0.01 -0.07 0.03 -0.08 0.25 0.20 0.02 -0.01 -0.03 16 6 -0.02 -0.02 0.00 -0.06 0.04 0.02 0.01 -0.06 -0.01 17 6 -0.04 -0.01 -0.00 -0.11 0.00 0.02 0.02 -0.02 -0.01 18 6 0.02 -0.10 -0.02 -0.09 0.20 -0.01 0.02 -0.00 0.00 19 6 -0.03 0.00 0.01 -0.05 -0.03 -0.00 -0.01 0.01 0.01 20 6 -0.04 0.01 -0.03 -0.08 -0.03 -0.07 0.00 0.03 0.01 21 6 -0.03 -0.06 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 22 6 -0.00 0.02 -0.00 0.01 -0.06 -0.05 0.03 -0.11 -0.01 23 6 0.02 -0.01 -0.01 0.03 0.03 -0.00 0.00 -0.03 -0.01 24 6 0.00 -0.01 -0.00 -0.01 0.07 0.03 -0.01 0.10 0.03 25 6 -0.13 -0.16 -0.12 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 26 6 -0.01 0.03 0.02 0.04 -0.07 -0.03 0.00 -0.05 -0.01 27 6 0.00 0.03 0.01 0.02 -0.08 -0.01 0.00 -0.07 -0.03 28 6 0.00 -0.02 -0.01 0.03 0.07 0.01 -0.01 0.06 0.03 29 6 0.01 -0.02 -0.01 -0.01 0.05 0.03 -0.02 0.06 0.02 30 6 -0.01 0.03 0.01 0.02 -0.09 -0.04 0.02 -0.12 -0.04 31 6 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.03 0.01 32 1 -0.00 0.01 -0.02 0.06 -0.07 -0.02 -0.01 -0.01 0.05 33 1 -0.05 0.18 0.10 0.06 0.09 0.31 -0.00 -0.01 0.00 34 1 -0.06 0.07 0.02 -0.06 -0.02 0.06 -0.01 -0.02 -0.02 35 1 -0.01 -0.01 -0.02 -0.12 -0.05 -0.15 0.02 0.08 0.07 36 1 -0.01 0.01 0.02 -0.13 0.22 0.19 0.03 -0.01 -0.06 37 1 -0.00 -0.01 -0.01 -0.13 -0.15 -0.23 0.04 0.00 -0.03 38 1 -0.16 -0.04 -0.15 -0.00 0.04 0.04 -0.03 0.00 -0.02 39 1 -0.04 -0.04 -0.01 -0.11 0.04 0.03 0.04 -0.10 -0.03 40 1 -0.07 0.04 -0.02 -0.12 -0.15 -0.10 -0.03 0.16 0.04 41 1 -0.06 0.01 -0.02 -0.12 -0.06 -0.06 0.01 0.02 0.01 42 1 -0.08 -0.14 -0.09 0.00 0.03 -0.00 0.00 0.01 0.00 43 1 -0.04 0.19 0.02 0.01 -0.07 -0.05 -0.17 0.83 0.11 44 1 -0.46 -0.44 -0.39 -0.07 -0.02 -0.04 -0.00 -0.00 -0.00 45 1 0.00 -0.02 -0.00 0.06 -0.01 -0.01 0.00 -0.19 -0.06 46 1 0.01 -0.01 -0.00 0.00 -0.04 0.01 0.01 -0.13 -0.04 47 1 0.02 -0.11 -0.04 0.01 0.26 0.06 -0.02 0.15 0.06 48 1 0.02 -0.10 -0.04 -0.06 0.23 0.09 -0.04 0.20 0.07 52 53 54 A A A Frequencies -- 734.9239 746.0562 764.6828 Red. masses -- 3.1992 7.2109 4.7886 Frc consts -- 1.0181 2.3647 1.6498 IR Inten -- 9.9204 1.8334 11.1274 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.01 2 9 0.00 0.02 0.00 -0.04 0.04 -0.20 -0.01 0.01 -0.02 3 9 0.00 0.00 0.00 0.18 0.03 -0.00 0.01 0.00 0.00 4 8 0.01 0.03 -0.02 0.00 -0.01 0.04 0.02 0.04 -0.02 5 7 -0.00 -0.04 -0.01 0.02 -0.00 0.01 -0.00 0.13 0.02 6 7 0.04 -0.03 -0.03 0.01 0.02 -0.01 0.01 -0.04 0.01 7 7 -0.01 0.04 0.01 -0.02 0.00 -0.00 0.02 -0.10 -0.01 8 7 -0.02 0.04 -0.01 -0.01 0.01 -0.00 0.06 -0.10 0.01 9 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 10 6 0.01 -0.02 -0.01 -0.02 0.00 -0.02 -0.05 0.05 -0.01 11 6 -0.01 -0.09 0.05 -0.07 0.04 -0.03 0.07 -0.13 0.11 12 6 0.07 -0.12 0.01 -0.01 -0.07 -0.06 -0.21 0.26 -0.15 13 6 -0.05 0.25 0.05 0.03 -0.01 0.18 -0.01 0.06 0.03 14 6 0.00 -0.01 0.01 -0.01 0.02 0.01 0.01 -0.08 -0.05 15 6 0.01 0.08 -0.00 -0.00 -0.03 -0.07 0.02 0.05 0.09 16 6 0.03 -0.19 -0.04 0.09 0.01 -0.02 0.02 -0.03 -0.01 17 6 0.01 -0.07 -0.02 -0.31 -0.15 0.39 -0.02 -0.02 0.05 18 6 0.01 0.03 0.00 0.01 -0.02 0.02 0.01 0.10 -0.02 19 6 -0.02 0.03 0.01 0.19 0.07 -0.15 0.02 0.01 -0.02 20 6 -0.02 0.10 0.02 -0.17 -0.03 -0.01 -0.00 0.02 0.02 21 6 -0.00 0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.06 0.06 22 6 -0.01 0.05 0.01 -0.00 -0.01 0.02 0.04 -0.04 -0.05 23 6 0.02 -0.09 -0.02 0.02 0.01 -0.04 0.00 -0.02 -0.01 24 6 0.01 -0.04 -0.02 -0.01 0.01 0.00 0.05 -0.07 -0.04 25 6 -0.03 0.03 -0.01 -0.00 0.01 -0.00 0.09 -0.07 0.03 26 6 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.06 27 6 -0.01 0.03 0.00 0.01 -0.00 -0.00 -0.05 0.03 -0.01 28 6 -0.00 -0.03 -0.00 -0.00 0.01 -0.00 0.01 -0.05 0.02 29 6 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.03 -0.04 -0.03 30 6 -0.01 0.05 0.02 0.00 -0.01 -0.00 -0.03 0.07 0.03 31 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.01 -0.02 32 1 0.02 -0.06 0.10 -0.04 0.04 -0.01 0.08 -0.15 0.11 33 1 0.06 -0.10 0.08 0.00 -0.11 -0.09 -0.20 0.22 -0.15 34 1 0.00 -0.16 -0.04 0.03 -0.08 -0.05 -0.17 0.29 -0.13 35 1 -0.01 0.13 0.08 0.04 0.02 0.06 -0.05 0.06 -0.03 36 1 0.00 0.08 -0.02 0.05 -0.09 -0.07 -0.04 0.10 0.00 37 1 0.01 -0.06 -0.16 0.05 0.07 0.11 -0.03 -0.19 -0.32 38 1 -0.05 0.02 0.01 0.15 0.02 0.10 -0.04 0.03 -0.06 39 1 0.08 -0.38 -0.07 -0.30 -0.13 0.42 0.01 -0.13 0.04 40 1 -0.12 0.52 0.10 0.24 0.09 -0.11 0.01 0.12 0.01 41 1 -0.01 0.02 0.00 0.05 0.05 -0.07 0.05 -0.03 -0.01 42 1 -0.02 0.07 -0.01 -0.02 0.02 -0.01 0.01 -0.18 0.02 43 1 0.09 -0.42 -0.06 -0.02 0.05 0.03 -0.02 0.23 -0.01 44 1 -0.04 0.01 -0.03 0.01 0.02 0.00 0.11 -0.04 0.07 45 1 -0.03 0.10 0.04 0.00 -0.02 -0.02 -0.07 0.14 0.11 46 1 -0.02 0.07 0.02 0.01 -0.01 -0.02 -0.11 0.14 0.08 47 1 -0.00 -0.05 -0.01 -0.01 0.00 0.00 0.02 -0.03 0.01 48 1 0.01 -0.07 -0.02 0.01 0.01 0.00 -0.02 -0.03 -0.03 55 56 57 A A A Frequencies -- 770.4384 774.7472 778.6745 Red. masses -- 2.5485 3.3765 5.9047 Frc consts -- 0.8913 1.1941 2.1094 IR Inten -- 19.0318 16.4852 3.0674 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 -0.02 0.01 -0.05 -0.06 -0.02 0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.04 -0.06 0.10 0.01 0.00 -0.03 5 7 -0.00 -0.03 -0.01 0.02 -0.00 0.02 -0.01 -0.04 -0.01 6 7 0.01 -0.03 -0.01 -0.08 -0.01 0.11 0.03 -0.01 0.07 7 7 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 0.03 0.00 8 7 -0.01 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 9 7 -0.00 0.01 0.00 0.02 0.01 -0.01 0.16 0.05 -0.07 10 6 0.01 -0.01 0.00 -0.03 -0.00 0.01 0.01 -0.00 -0.00 11 6 -0.03 0.03 -0.03 0.19 0.15 -0.10 -0.14 -0.00 -0.01 12 6 0.05 -0.06 0.04 -0.02 -0.08 -0.08 0.07 -0.04 0.08 13 6 0.00 -0.02 -0.01 -0.02 0.09 0.02 0.01 -0.07 -0.01 14 6 -0.01 0.02 0.02 0.03 0.05 0.01 -0.03 -0.00 -0.01 15 6 -0.01 0.01 -0.03 -0.00 -0.12 0.17 -0.03 0.01 0.01 16 6 -0.00 0.01 0.00 0.03 -0.04 -0.01 -0.01 0.03 0.01 17 6 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.03 0.16 0.03 -0.01 0.01 -0.07 0.15 0.03 -0.05 19 6 -0.00 -0.00 0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.01 -0.00 -0.00 0.04 0.01 0.00 -0.03 -0.01 21 6 0.00 0.01 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.02 22 6 0.04 -0.14 -0.01 0.03 -0.00 -0.08 0.09 0.05 -0.07 23 6 -0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 0.02 0.00 24 6 0.02 -0.15 -0.06 0.03 0.01 -0.01 0.16 0.06 -0.07 25 6 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 -0.00 0.04 0.02 0.02 -0.01 0.05 0.02 -0.09 0.26 27 6 -0.01 0.04 0.02 -0.03 0.00 -0.01 -0.20 0.03 -0.16 28 6 0.02 -0.08 -0.03 0.02 -0.00 0.03 0.01 -0.06 0.21 29 6 0.01 -0.08 -0.02 -0.03 0.00 -0.02 -0.16 0.03 -0.14 30 6 -0.02 0.14 0.05 -0.02 -0.01 -0.00 -0.10 -0.05 0.04 31 6 0.01 -0.04 -0.01 0.02 0.01 -0.00 0.12 0.04 -0.06 32 1 -0.03 0.05 -0.02 0.09 0.00 -0.27 -0.15 0.05 0.01 33 1 0.05 -0.05 0.04 -0.00 -0.12 -0.19 0.06 -0.02 0.10 34 1 0.04 -0.07 0.03 0.07 -0.09 -0.05 0.03 -0.04 0.06 35 1 0.02 -0.00 0.03 -0.08 -0.37 -0.32 0.05 0.10 0.12 36 1 0.02 -0.04 -0.02 -0.14 0.09 0.37 0.07 -0.13 -0.19 37 1 0.02 0.06 0.10 -0.16 0.04 0.25 0.08 0.06 0.04 38 1 0.02 -0.00 0.02 0.12 -0.04 0.09 -0.02 0.00 -0.02 39 1 -0.01 0.05 0.00 0.05 -0.19 -0.04 -0.04 0.16 0.03 40 1 0.01 -0.05 -0.01 0.02 0.17 0.06 0.01 -0.13 -0.03 41 1 -0.01 0.02 0.00 0.02 -0.10 -0.01 -0.01 0.09 0.02 42 1 -0.00 0.04 -0.00 -0.03 0.01 -0.01 0.01 0.05 0.00 43 1 -0.16 0.71 0.12 -0.01 0.15 -0.06 0.08 -0.18 -0.05 44 1 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 0.00 -0.02 45 1 -0.05 0.34 0.13 -0.00 -0.05 0.03 -0.23 -0.18 0.22 46 1 -0.05 0.34 0.12 -0.06 -0.05 0.03 -0.36 -0.13 0.06 47 1 0.01 -0.04 -0.02 0.04 -0.01 -0.01 0.10 -0.03 0.09 48 1 0.00 -0.04 -0.01 -0.02 -0.00 -0.02 -0.01 0.04 -0.14 58 59 60 A A A Frequencies -- 839.8713 843.8378 851.5842 Red. masses -- 1.5220 1.4975 3.4277 Frc consts -- 0.6325 0.6283 1.4646 IR Inten -- 5.0444 14.9267 14.4478 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.00 -0.00 0.03 0.01 0.00 -0.12 -0.03 -0.01 2 9 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 5 7 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 6 7 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.02 0.00 0.03 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 0.01 0.00 9 7 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.00 0.01 10 6 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.01 -0.01 0.01 0.02 -0.00 0.00 -0.07 0.01 -0.01 12 6 0.00 -0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.01 0.02 13 6 -0.02 0.08 0.02 -0.00 0.02 0.00 0.00 -0.04 -0.01 14 6 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.02 15 6 0.01 -0.00 0.03 -0.00 -0.00 -0.00 0.02 -0.00 0.04 16 6 0.01 -0.05 -0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 17 6 0.02 -0.08 -0.02 0.00 -0.02 -0.00 -0.00 0.02 0.01 18 6 0.01 0.01 -0.01 -0.01 -0.05 0.00 0.09 0.02 -0.05 19 6 -0.01 0.06 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.01 20 6 0.03 -0.10 -0.02 0.00 -0.02 -0.00 -0.00 0.02 0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 6 0.05 0.01 -0.01 -0.08 -0.01 0.00 0.31 0.08 -0.05 23 6 -0.01 0.05 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 24 6 -0.00 -0.01 -0.00 -0.01 0.07 0.02 0.00 0.03 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.02 -0.01 0.02 -0.11 -0.02 -0.03 -0.03 -0.09 27 6 0.01 -0.01 0.02 -0.01 0.03 -0.01 0.04 -0.00 0.10 28 6 -0.02 0.01 -0.01 0.03 -0.09 -0.01 -0.08 -0.04 -0.09 29 6 0.00 -0.01 0.02 -0.01 0.04 -0.01 0.01 -0.00 0.12 30 6 0.01 -0.00 -0.01 -0.01 0.04 0.02 0.02 0.02 -0.01 31 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 0.00 32 1 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.09 0.03 -0.01 33 1 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 34 1 -0.01 -0.05 -0.04 -0.01 -0.01 -0.02 0.02 0.01 0.04 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.03 0.03 0.05 36 1 -0.01 0.02 0.02 -0.01 0.02 0.03 0.03 -0.09 -0.11 37 1 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 0.04 0.03 0.02 38 1 -0.04 -0.02 -0.06 -0.01 -0.00 -0.01 0.02 0.00 -0.01 39 1 -0.09 0.46 0.08 -0.02 0.09 0.01 0.02 -0.10 -0.01 40 1 0.07 -0.33 -0.07 0.01 -0.07 -0.01 -0.01 0.11 0.02 41 1 -0.13 0.72 0.15 -0.03 0.14 0.03 0.04 -0.18 -0.04 42 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.06 0.06 0.05 43 1 0.08 0.01 -0.04 -0.14 0.01 0.05 0.49 0.12 -0.18 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 45 1 0.02 -0.08 -0.05 -0.10 0.59 0.24 -0.00 0.35 0.05 46 1 0.01 0.02 0.02 0.01 -0.21 -0.08 0.10 -0.22 -0.00 47 1 -0.01 -0.08 -0.03 -0.06 0.57 0.21 -0.19 0.31 0.12 48 1 -0.02 0.01 0.03 0.06 -0.20 -0.10 -0.06 -0.27 0.02 61 62 63 A A A Frequencies -- 859.9105 869.2631 871.5989 Red. masses -- 1.4289 1.5898 1.5865 Frc consts -- 0.6225 0.7078 0.7101 IR Inten -- 21.7390 37.1880 29.1956 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.03 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 7 7 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 10 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.01 -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 -0.01 0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.01 0.00 -0.01 0.07 0.01 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.02 19 6 0.01 -0.02 -0.00 0.03 -0.16 -0.03 0.00 -0.00 -0.00 20 6 0.00 -0.01 -0.00 0.01 -0.06 -0.01 0.00 -0.00 -0.00 21 6 -0.11 -0.10 -0.10 0.02 0.01 0.01 0.00 0.00 0.00 22 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.01 23 6 -0.00 0.02 0.00 -0.02 0.11 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.11 0.04 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.08 0.03 31 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 32 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 33 1 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 37 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 39 1 -0.00 0.04 0.01 -0.03 0.13 0.02 -0.00 0.00 0.00 40 1 -0.01 0.10 0.02 -0.17 0.86 0.18 -0.00 0.02 0.00 41 1 -0.01 0.07 0.01 -0.06 0.31 0.06 -0.00 0.00 0.00 42 1 0.57 0.56 0.53 -0.08 -0.08 -0.08 -0.00 -0.00 -0.00 43 1 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.04 -0.04 -0.03 44 1 0.08 0.08 0.07 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 45 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.12 0.04 46 1 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.08 0.55 0.20 47 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.13 0.05 48 1 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.12 0.69 0.25 64 65 66 A A A Frequencies -- 902.0221 913.5089 918.5522 Red. masses -- 1.4108 3.1215 4.2697 Frc consts -- 0.6763 1.5348 2.1225 IR Inten -- 5.2522 9.1584 6.2985 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.01 3 9 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.04 -0.14 0.05 0.02 -0.08 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.01 6 7 0.00 0.00 0.00 0.05 -0.00 0.09 -0.12 0.01 -0.19 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.02 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 10 6 -0.01 -0.00 0.00 -0.18 -0.03 -0.00 -0.08 -0.04 0.00 11 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.07 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.09 -0.03 0.20 -0.06 -0.01 0.10 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.03 0.02 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.02 0.05 0.05 0.05 15 6 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.02 -0.01 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 -0.00 0.00 0.00 0.01 -0.00 0.02 0.00 -0.00 0.01 18 6 0.00 0.00 -0.00 0.06 0.02 -0.04 -0.15 -0.06 0.08 19 6 0.00 -0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 0.00 0.00 0.03 -0.00 0.02 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.01 -0.01 22 6 -0.00 -0.00 -0.00 -0.10 -0.01 -0.10 0.22 0.02 0.23 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 0.01 -0.01 -0.07 -0.01 0.03 25 6 -0.11 -0.10 -0.10 -0.00 0.02 0.01 0.00 0.01 0.01 26 6 -0.00 0.00 -0.00 -0.02 0.01 -0.03 0.04 -0.02 0.06 27 6 0.00 -0.00 0.00 0.01 -0.01 0.03 -0.02 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 0.10 -0.02 0.06 29 6 0.00 -0.00 0.00 -0.00 -0.02 0.05 0.01 0.04 -0.11 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.06 -0.11 -0.01 0.08 -0.17 -0.09 33 1 -0.00 0.00 -0.02 -0.04 -0.01 -0.44 -0.04 0.02 -0.25 34 1 0.02 0.01 0.03 0.40 0.23 0.50 0.22 0.14 0.27 35 1 -0.00 0.00 0.00 -0.03 0.00 -0.01 -0.07 -0.11 -0.14 36 1 -0.00 0.00 0.00 -0.03 0.07 0.08 -0.09 0.19 0.30 37 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.12 -0.03 0.03 38 1 -0.00 0.00 -0.01 0.10 0.05 -0.13 0.03 0.03 -0.05 39 1 0.00 -0.00 0.00 0.06 -0.01 0.07 0.03 -0.02 0.03 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.05 0.01 0.02 41 1 0.00 -0.00 0.00 0.08 0.04 0.01 0.02 0.07 0.02 42 1 -0.08 -0.09 -0.08 0.05 -0.03 -0.03 0.03 -0.02 -0.01 43 1 -0.00 0.00 -0.00 -0.19 -0.02 -0.04 0.42 0.07 0.08 44 1 0.59 0.56 0.53 -0.13 -0.02 -0.02 -0.06 -0.01 -0.00 45 1 -0.00 0.00 -0.00 -0.03 0.00 -0.03 0.08 -0.00 0.07 46 1 0.00 0.00 0.00 0.01 -0.01 0.03 -0.03 0.03 -0.07 47 1 -0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.14 0.08 0.02 48 1 -0.00 0.00 0.00 -0.04 -0.03 0.04 0.09 0.07 -0.10 67 68 69 A A A Frequencies -- 967.8275 973.5881 973.9598 Red. masses -- 2.8860 1.3403 3.6386 Frc consts -- 1.5927 0.7485 2.0336 IR Inten -- 3.6320 0.1245 61.9837 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.04 -0.01 0.09 3 9 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.09 0.01 0.03 4 8 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.00 5 7 0.01 -0.05 -0.02 -0.00 0.00 0.00 -0.04 -0.01 0.07 6 7 -0.00 0.01 -0.05 0.00 -0.00 0.01 0.00 0.00 -0.01 7 7 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.08 -0.03 8 7 -0.06 0.05 0.01 0.00 -0.00 -0.00 0.14 -0.10 -0.06 9 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.11 0.22 0.01 0.00 -0.00 -0.00 -0.00 0.05 0.01 11 6 0.04 0.07 0.12 -0.00 -0.00 -0.00 0.01 0.02 0.03 12 6 0.04 -0.06 0.00 -0.00 0.00 0.00 -0.04 -0.05 0.03 13 6 -0.03 -0.06 -0.01 0.00 0.00 -0.00 0.07 0.03 -0.05 14 6 0.01 -0.13 -0.09 -0.00 0.00 0.00 0.00 -0.03 -0.03 15 6 0.05 -0.02 0.08 -0.00 0.00 -0.00 0.01 -0.00 0.02 16 6 0.01 0.02 0.03 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 17 6 0.02 -0.06 -0.01 -0.00 0.00 0.00 -0.01 -0.05 -0.02 18 6 -0.04 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 19 6 0.04 -0.01 0.02 -0.00 0.00 -0.00 -0.07 0.02 -0.19 20 6 0.01 0.07 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.21 21 6 0.03 0.02 -0.05 -0.00 -0.00 0.00 -0.01 -0.05 0.07 22 6 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 23 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.07 -0.01 -0.04 24 6 -0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.00 25 6 -0.01 -0.02 0.03 0.00 0.00 -0.00 -0.02 0.09 -0.08 26 6 0.00 0.00 0.01 -0.02 0.11 0.04 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.00 -0.00 28 6 0.02 -0.00 0.01 0.02 -0.11 -0.04 0.01 0.00 0.00 29 6 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 30 6 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 32 1 0.04 0.21 0.21 0.00 -0.00 0.00 -0.01 0.08 0.05 33 1 0.07 -0.15 -0.03 -0.00 0.00 0.00 -0.03 -0.01 -0.18 34 1 0.04 -0.18 -0.05 -0.00 0.00 0.00 0.16 -0.09 0.09 35 1 -0.02 0.08 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 36 1 0.02 0.01 -0.17 0.00 -0.00 -0.00 0.01 -0.01 -0.05 37 1 0.05 -0.20 -0.37 0.00 0.00 0.00 0.02 -0.04 -0.07 38 1 0.15 -0.02 -0.30 -0.00 0.00 0.00 0.04 -0.01 -0.05 39 1 -0.02 0.40 0.13 -0.00 -0.01 -0.00 -0.36 0.28 -0.21 40 1 0.08 0.05 0.08 -0.00 -0.00 -0.00 -0.30 0.06 -0.38 41 1 0.11 -0.35 -0.10 -0.00 0.01 0.00 0.04 -0.25 0.17 42 1 0.04 -0.01 -0.06 -0.00 0.00 0.00 -0.17 0.12 0.08 43 1 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 44 1 0.03 -0.04 -0.01 -0.00 0.00 0.00 -0.16 0.17 0.00 45 1 0.01 -0.02 -0.00 0.08 -0.59 -0.23 0.00 0.00 0.00 46 1 0.00 -0.00 -0.02 0.02 -0.16 -0.05 -0.00 0.00 -0.00 47 1 0.03 0.03 0.01 -0.10 0.67 0.24 0.01 -0.00 -0.00 48 1 0.01 0.02 -0.02 -0.03 0.15 0.05 0.00 0.00 -0.01 70 71 72 A A A Frequencies -- 975.6279 987.9949 1000.7238 Red. masses -- 4.9231 1.5332 1.3468 Frc consts -- 2.7609 0.8818 0.7947 IR Inten -- 21.4097 0.6928 0.2269 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.04 0.01 -0.08 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 9 -0.08 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 5 7 -0.07 -0.02 0.09 -0.00 0.01 -0.01 0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 7 7 -0.11 0.12 0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.00 8 7 0.26 -0.18 -0.11 0.01 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.01 0.03 -0.01 -0.01 -0.03 -0.00 0.00 -0.00 0.00 11 6 0.01 0.01 0.02 -0.01 -0.07 -0.05 -0.00 0.00 0.00 12 6 0.03 -0.02 0.01 0.02 0.03 -0.01 -0.00 -0.00 -0.00 13 6 -0.06 -0.03 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 14 6 -0.00 -0.02 -0.01 0.02 0.06 0.06 -0.00 -0.00 -0.00 15 6 0.01 -0.00 0.01 -0.03 0.01 -0.04 0.00 -0.00 0.00 16 6 0.03 -0.00 0.07 0.00 0.01 0.01 0.00 0.00 -0.00 17 6 0.01 0.01 0.01 0.02 -0.12 -0.02 0.00 -0.00 -0.00 18 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 19 6 0.06 -0.02 0.16 0.01 -0.02 0.02 -0.00 -0.00 0.00 20 6 0.01 0.03 -0.18 -0.01 0.08 -0.00 -0.00 0.00 -0.00 21 6 -0.03 -0.08 0.13 -0.01 -0.00 0.01 0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 23 6 0.07 0.01 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.02 0.01 25 6 -0.03 0.15 -0.14 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.02 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.12 -0.04 28 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.01 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.10 0.04 30 6 -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 1 0.01 0.04 0.04 0.01 -0.21 -0.12 -0.00 0.00 0.00 33 1 0.01 0.01 0.10 0.01 0.02 0.10 -0.00 0.00 -0.01 34 1 -0.01 -0.14 -0.05 -0.08 0.03 -0.05 0.00 0.00 0.00 35 1 -0.00 0.03 0.02 -0.03 -0.06 -0.04 0.00 -0.00 -0.00 36 1 0.01 0.00 -0.04 -0.04 0.08 0.18 0.00 -0.01 -0.01 37 1 0.02 -0.03 -0.07 -0.07 0.05 0.12 0.00 0.00 0.01 38 1 -0.02 -0.01 -0.03 -0.07 -0.00 0.01 0.00 0.00 0.01 39 1 0.27 -0.06 0.21 -0.13 0.73 0.15 -0.00 0.01 0.00 40 1 0.25 -0.02 0.33 0.02 0.06 0.05 -0.00 0.00 0.00 41 1 0.00 0.08 -0.18 0.10 -0.44 -0.11 -0.00 -0.01 -0.00 42 1 -0.35 0.20 0.13 -0.01 -0.01 0.00 0.00 -0.00 -0.00 43 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 44 1 -0.21 0.28 -0.02 0.02 -0.01 -0.01 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.14 -0.05 46 1 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.10 0.70 0.22 47 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.15 0.04 48 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.09 -0.57 -0.20 73 74 75 A A A Frequencies -- 1010.6642 1030.0616 1034.7533 Red. masses -- 2.7147 3.6975 2.9553 Frc consts -- 1.6338 2.3115 1.8643 IR Inten -- 23.3488 40.8996 2.9944 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -0.01 -0.00 -0.02 0.04 0.03 -0.08 0.00 0.01 -0.02 5 7 0.00 0.04 0.04 0.06 -0.01 -0.05 -0.01 -0.00 0.01 6 7 -0.00 0.00 -0.03 0.01 0.01 -0.08 -0.02 0.01 -0.07 7 7 0.07 0.01 -0.10 -0.17 -0.04 0.25 0.04 0.01 -0.06 8 7 -0.03 -0.00 0.03 0.04 0.01 -0.06 -0.01 -0.00 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 10 6 0.16 -0.12 0.06 -0.01 -0.07 0.12 -0.00 0.06 0.06 11 6 -0.01 0.10 0.03 -0.04 0.04 0.08 -0.03 -0.03 0.04 12 6 -0.13 -0.06 0.00 -0.03 0.01 -0.03 0.00 -0.03 -0.03 13 6 0.07 0.08 0.04 0.00 0.01 0.01 0.03 -0.02 0.00 14 6 -0.07 -0.03 -0.07 -0.04 0.03 -0.10 0.01 0.03 -0.03 15 6 0.04 0.00 0.05 0.07 -0.00 0.11 0.00 0.01 0.03 16 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.06 -0.01 0.00 -0.01 -0.02 -0.00 0.01 0.00 18 6 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.01 0.00 19 6 -0.05 -0.03 0.08 0.01 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.04 0.04 -0.10 -0.01 0.00 0.00 -0.01 -0.00 -0.02 21 6 -0.03 0.01 0.02 0.12 -0.04 -0.11 -0.03 0.01 0.03 22 6 -0.00 -0.00 0.01 -0.02 -0.01 0.02 -0.00 -0.01 0.04 23 6 0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.03 0.02 -0.05 0.07 -0.03 0.01 -0.02 0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.04 0.15 27 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.10 0.04 -0.14 28 6 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.12 0.04 -0.15 29 6 0.00 0.00 -0.02 0.00 -0.00 0.00 0.06 -0.06 0.18 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 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 1 -0.04 0.29 0.11 -0.01 -0.19 -0.03 -0.05 -0.22 -0.09 33 1 -0.13 0.10 -0.35 -0.01 -0.07 -0.05 0.01 -0.05 -0.03 34 1 0.26 0.05 0.19 -0.09 0.23 0.05 0.03 -0.12 -0.05 35 1 0.11 0.03 0.11 0.12 -0.28 -0.14 0.01 -0.18 -0.14 36 1 0.10 -0.27 -0.34 0.03 -0.34 -0.14 -0.03 -0.07 0.09 37 1 0.14 0.12 0.11 -0.00 0.20 0.40 -0.07 0.06 0.18 38 1 -0.09 -0.00 0.15 -0.07 0.03 0.07 0.03 0.01 -0.08 39 1 -0.06 0.35 0.08 -0.01 0.06 -0.00 0.01 -0.07 -0.02 40 1 -0.03 0.01 0.11 0.01 0.00 -0.01 -0.00 -0.01 0.01 41 1 -0.02 -0.13 -0.13 -0.05 -0.03 0.01 -0.03 0.02 -0.01 42 1 0.01 -0.01 0.03 0.22 -0.11 -0.11 -0.07 0.05 0.03 43 1 0.01 0.00 -0.00 -0.08 -0.03 0.08 -0.13 -0.05 0.15 44 1 -0.09 0.02 0.07 0.26 -0.08 -0.20 -0.06 0.02 0.05 45 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.32 -0.03 0.17 46 1 0.01 -0.03 -0.02 0.01 -0.02 -0.03 0.05 0.10 -0.36 47 1 0.02 -0.00 0.00 0.00 0.00 -0.01 0.01 0.14 -0.36 48 1 -0.00 0.03 -0.01 0.00 0.01 0.01 0.32 -0.00 0.21 76 77 78 A A A Frequencies -- 1038.5378 1060.4561 1068.4054 Red. masses -- 2.2795 4.0781 2.2704 Frc consts -- 1.4485 2.7020 1.5270 IR Inten -- 16.5811 56.0266 5.7147 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.01 3 9 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.00 4 8 -0.02 -0.02 0.04 -0.03 -0.02 0.01 0.03 0.02 -0.05 5 7 0.02 0.01 -0.01 0.02 -0.01 0.02 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.06 -0.01 -0.02 0.10 0.06 -0.01 0.15 7 7 -0.06 -0.02 0.09 -0.06 -0.01 0.08 0.01 0.00 -0.01 8 7 0.02 0.00 -0.02 0.00 0.02 -0.03 -0.00 -0.00 0.01 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.02 -0.10 -0.12 0.08 0.21 0.10 -0.04 0.01 0.12 11 6 0.05 0.07 -0.06 0.01 -0.10 -0.02 0.04 -0.01 0.02 12 6 -0.02 0.04 0.05 -0.13 -0.08 -0.02 0.03 -0.01 -0.05 13 6 -0.03 0.03 -0.01 0.19 -0.00 0.01 -0.02 -0.01 0.02 14 6 -0.00 -0.06 0.05 0.04 0.00 0.06 -0.04 0.01 -0.02 15 6 -0.02 -0.02 -0.05 -0.10 0.03 -0.17 0.01 0.02 -0.08 16 6 0.00 -0.01 0.01 -0.00 0.02 -0.08 0.00 -0.00 0.02 17 6 0.00 -0.02 0.00 -0.02 0.01 0.04 0.01 0.01 -0.03 18 6 -0.03 -0.01 0.00 0.02 -0.00 0.02 -0.10 -0.02 0.01 19 6 0.01 0.00 -0.01 -0.12 -0.04 0.10 0.02 0.01 -0.03 20 6 0.02 0.00 0.02 -0.04 0.01 -0.12 -0.01 -0.01 0.02 21 6 0.06 -0.02 -0.05 0.10 -0.03 -0.09 -0.03 0.01 0.03 22 6 0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 0.01 -0.07 23 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.11 -0.03 0.05 25 6 -0.02 0.03 -0.01 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.04 -0.03 0.09 0.00 0.00 -0.00 0.02 -0.02 0.04 27 6 -0.05 0.02 -0.07 0.00 -0.00 0.01 -0.04 0.01 -0.04 28 6 -0.03 0.02 -0.06 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.04 -0.02 0.06 -0.00 0.00 -0.00 0.03 0.02 -0.04 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 32 1 0.04 0.43 0.14 0.05 -0.11 0.00 0.26 -0.13 0.15 33 1 -0.03 0.10 -0.00 -0.13 0.03 -0.42 0.04 -0.10 0.06 34 1 0.00 0.18 0.12 0.29 -0.14 0.10 -0.08 -0.01 -0.08 35 1 -0.05 0.31 0.20 -0.06 0.05 -0.00 0.09 -0.03 0.07 36 1 0.03 0.17 -0.11 -0.04 0.19 0.19 0.05 -0.18 -0.16 37 1 0.10 -0.14 -0.37 -0.05 -0.09 -0.12 0.06 0.12 0.18 38 1 -0.03 -0.02 0.12 0.15 -0.01 -0.26 -0.01 0.02 -0.03 39 1 -0.02 0.10 0.03 -0.07 -0.13 -0.05 0.02 -0.01 -0.02 40 1 -0.00 0.01 -0.01 -0.05 -0.05 0.17 -0.00 0.01 -0.05 41 1 0.06 -0.02 0.00 0.08 0.08 -0.17 -0.13 -0.03 0.05 42 1 0.13 -0.08 -0.05 0.22 -0.11 -0.09 -0.08 0.05 0.03 43 1 0.11 0.04 -0.09 0.10 0.03 -0.10 0.48 0.17 -0.48 44 1 0.09 -0.02 -0.07 0.09 -0.02 -0.08 -0.00 -0.01 0.01 45 1 0.21 0.00 0.10 0.00 0.00 -0.00 0.21 0.03 0.07 46 1 0.03 0.07 -0.20 -0.02 0.00 0.04 0.02 0.05 -0.14 47 1 0.05 0.07 -0.18 -0.01 -0.01 0.02 0.09 0.03 -0.05 48 1 0.18 0.01 0.08 -0.00 -0.01 -0.00 0.14 0.04 -0.04 79 80 81 A A A Frequencies -- 1101.3380 1113.3662 1127.8140 Red. masses -- 2.4380 2.7374 1.9432 Frc consts -- 1.7423 1.9992 1.4563 IR Inten -- 26.3953 89.0921 1.6465 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.02 -0.01 0.06 0.02 -0.01 0.05 0.01 -0.00 0.03 3 9 0.04 0.00 0.01 0.05 0.01 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.04 0.04 0.03 -0.06 0.01 0.01 -0.02 5 7 -0.01 -0.01 -0.00 0.02 0.00 -0.04 0.01 0.00 -0.02 6 7 0.08 0.02 -0.02 -0.05 -0.02 0.04 -0.07 -0.01 -0.01 7 7 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 8 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.05 -0.00 -0.13 -0.06 -0.11 0.11 -0.06 0.03 0.07 11 6 -0.04 -0.05 -0.01 -0.02 0.15 0.11 0.14 -0.05 -0.11 12 6 0.04 0.04 0.05 0.05 0.00 -0.03 0.02 -0.00 -0.02 13 6 0.03 0.02 -0.07 0.01 0.02 -0.01 -0.01 -0.00 -0.01 14 6 -0.02 0.04 0.00 0.09 -0.06 -0.06 -0.11 0.01 0.06 15 6 0.09 0.00 0.11 -0.07 -0.03 -0.13 -0.02 0.01 0.02 16 6 -0.02 0.02 -0.12 -0.03 0.01 -0.10 -0.02 0.01 -0.05 17 6 -0.06 -0.02 0.07 -0.02 -0.01 0.01 -0.01 0.00 0.00 18 6 -0.05 -0.01 0.00 0.03 0.01 0.01 0.00 0.00 -0.03 19 6 -0.07 -0.03 0.06 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 20 6 0.05 0.02 -0.04 0.01 0.01 -0.03 0.00 0.00 -0.00 21 6 0.00 -0.00 0.00 -0.06 0.02 0.05 -0.02 0.01 0.02 22 6 -0.04 -0.01 -0.02 0.02 0.00 0.00 0.04 0.01 0.03 23 6 -0.06 -0.00 -0.03 -0.07 -0.01 -0.02 -0.04 -0.01 -0.01 24 6 -0.06 -0.02 0.04 0.04 0.02 -0.02 0.02 0.02 -0.03 25 6 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.01 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 0.01 -0.00 0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 -0.02 -0.01 0.03 30 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.14 -0.10 -0.13 0.11 0.11 0.20 0.30 0.02 0.07 33 1 0.04 0.02 0.06 0.09 -0.22 0.09 0.04 -0.12 0.01 34 1 -0.04 -0.00 0.00 -0.17 0.19 -0.03 -0.07 0.06 -0.03 35 1 0.03 -0.07 -0.02 -0.10 -0.10 -0.25 0.12 0.23 0.38 36 1 0.00 -0.09 -0.01 -0.07 0.18 0.20 0.11 -0.17 -0.36 37 1 -0.02 0.07 0.13 -0.12 -0.18 -0.18 0.22 0.15 0.07 38 1 0.01 -0.01 0.02 -0.10 0.02 0.13 0.07 0.00 -0.12 39 1 -0.12 -0.04 0.01 -0.04 0.02 0.01 -0.01 -0.02 -0.01 40 1 0.28 -0.02 0.37 0.34 -0.00 0.34 0.21 0.00 0.19 41 1 0.60 0.16 -0.22 0.27 0.07 -0.12 0.13 0.04 -0.05 42 1 0.01 -0.01 0.00 -0.15 0.10 0.05 -0.06 0.04 0.02 43 1 0.20 0.07 -0.22 -0.06 -0.00 0.07 -0.24 -0.11 0.27 44 1 -0.02 0.01 0.01 0.03 -0.03 -0.02 0.04 -0.02 -0.02 45 1 0.11 0.01 0.02 -0.05 -0.00 -0.01 -0.14 -0.03 0.00 46 1 0.02 0.03 -0.08 -0.02 -0.02 0.06 0.06 0.02 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.01 0.01 0.07 0.04 -0.08 48 1 0.08 0.02 -0.03 -0.04 -0.01 0.02 -0.14 -0.03 0.02 82 83 84 A A A Frequencies -- 1148.1727 1153.7167 1162.7786 Red. masses -- 1.4755 1.5508 2.1928 Frc consts -- 1.1461 1.2162 1.7468 IR Inten -- 3.5058 25.4454 3.9786 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.02 -0.00 0.03 -0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.04 0.01 0.01 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.03 -0.03 0.08 6 7 -0.03 -0.00 -0.03 0.03 0.01 -0.01 -0.06 -0.02 0.04 7 7 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 8 7 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.03 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.01 0.02 0.04 0.01 0.01 0.04 0.00 -0.08 11 6 0.02 -0.01 -0.03 -0.03 -0.01 -0.02 0.07 -0.02 0.12 12 6 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.02 0.03 0.01 13 6 -0.01 -0.00 0.01 -0.06 -0.02 0.03 -0.10 -0.01 -0.03 14 6 -0.02 -0.00 0.02 0.01 -0.00 0.02 -0.02 0.04 -0.08 15 6 -0.00 -0.00 0.02 0.01 0.00 0.02 -0.05 0.00 -0.10 16 6 -0.02 0.00 -0.01 -0.08 -0.00 -0.05 -0.02 -0.01 0.02 17 6 0.01 0.00 -0.00 0.08 0.01 -0.00 -0.02 -0.00 -0.01 18 6 0.02 0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 -0.01 0.02 0.02 -0.07 0.03 0.01 -0.02 20 6 -0.01 -0.00 0.00 -0.05 -0.01 0.00 0.04 -0.00 0.04 21 6 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 -0.01 -0.08 22 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.02 -0.00 -0.01 -0.07 -0.01 -0.03 -0.02 -0.00 -0.01 24 6 0.05 -0.01 0.04 -0.02 -0.00 -0.00 0.03 0.01 -0.02 25 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.05 0.01 0.05 26 6 0.04 0.03 -0.06 -0.01 -0.01 0.01 0.01 0.00 -0.01 27 6 -0.08 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.09 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.00 -0.00 29 6 0.05 0.03 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 -0.00 0.00 -0.01 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.01 0.03 -0.02 -0.13 0.03 -0.08 0.26 -0.06 0.25 33 1 0.00 -0.02 -0.01 -0.06 0.15 -0.01 -0.10 0.36 0.08 34 1 -0.01 0.01 -0.00 0.07 -0.14 -0.03 0.11 -0.32 -0.09 35 1 0.01 0.07 0.08 -0.04 0.02 -0.02 0.12 -0.20 -0.08 36 1 0.02 -0.00 -0.06 -0.01 0.06 0.05 0.02 -0.23 -0.06 37 1 0.04 0.01 -0.02 -0.02 -0.04 -0.05 0.01 0.15 0.27 38 1 0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.07 -0.00 0.11 39 1 0.06 0.01 0.04 0.36 0.04 0.26 -0.04 0.00 -0.02 40 1 0.12 0.01 0.09 0.49 0.03 0.33 0.17 0.01 0.11 41 1 -0.07 -0.02 0.02 -0.46 -0.12 0.13 0.25 0.06 -0.03 42 1 -0.00 -0.00 0.01 0.13 -0.11 -0.01 0.12 -0.04 -0.08 43 1 0.02 0.02 -0.03 0.03 0.01 -0.04 -0.05 -0.02 0.07 44 1 0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.25 0.11 0.17 45 1 0.38 0.06 -0.05 -0.06 -0.01 0.01 -0.00 0.00 -0.01 46 1 -0.34 -0.17 0.38 0.07 0.04 -0.09 -0.06 -0.04 0.09 47 1 -0.32 -0.16 0.31 0.06 0.03 -0.06 -0.04 -0.01 0.02 48 1 0.48 0.08 -0.02 -0.09 -0.01 -0.00 0.03 -0.00 0.01 85 86 87 A A A Frequencies -- 1167.1249 1194.2226 1206.4512 Red. masses -- 1.7904 2.3564 1.8206 Frc consts -- 1.4370 1.9801 1.5613 IR Inten -- 40.6970 8.1214 6.5786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 5 7 0.05 -0.04 -0.02 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.00 -0.00 0.01 7 7 0.01 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.07 -0.01 -0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.02 0.03 10 6 -0.01 -0.00 0.01 0.11 0.01 0.17 -0.01 -0.00 -0.00 11 6 -0.01 -0.00 -0.03 -0.06 0.01 -0.08 -0.00 0.00 0.00 12 6 -0.02 0.03 -0.02 -0.04 -0.03 -0.06 0.00 0.00 -0.00 13 6 0.03 0.00 0.01 -0.15 -0.04 0.00 0.01 0.00 0.00 14 6 0.00 -0.01 0.02 0.02 -0.04 0.05 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 0.02 0.01 0.04 0.00 -0.00 -0.01 16 6 -0.00 0.00 -0.01 -0.01 -0.02 0.07 0.00 0.00 -0.00 17 6 0.02 0.00 0.01 -0.06 0.01 -0.08 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 -0.02 19 6 -0.01 -0.00 -0.00 0.06 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.02 -0.00 -0.01 0.07 0.00 0.05 -0.00 0.00 -0.00 21 6 0.02 0.06 -0.09 0.02 0.00 -0.02 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.01 -0.03 23 6 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 24 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.02 0.03 25 6 -0.08 -0.06 0.16 -0.01 -0.01 0.02 -0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.06 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 0.01 -0.04 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.03 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.18 0.06 -0.09 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.01 32 1 -0.05 0.01 -0.05 -0.20 0.02 -0.20 0.02 -0.01 0.02 33 1 0.00 -0.05 -0.03 -0.09 0.16 -0.01 -0.00 0.01 0.01 34 1 -0.07 0.17 0.02 0.08 -0.09 -0.04 -0.00 -0.02 -0.01 35 1 -0.02 0.04 0.02 -0.09 0.15 0.06 -0.00 -0.01 -0.01 36 1 -0.00 0.04 0.01 -0.01 0.17 0.04 -0.00 0.00 0.01 37 1 0.00 -0.02 -0.05 0.00 -0.10 -0.17 -0.01 -0.00 -0.00 38 1 0.02 0.00 -0.02 0.02 0.01 -0.02 -0.01 0.00 0.01 39 1 0.06 0.00 0.05 -0.32 -0.02 -0.31 0.01 0.00 0.01 40 1 0.02 -0.00 0.02 0.20 0.02 0.10 -0.01 -0.00 -0.01 41 1 -0.14 -0.03 0.03 0.58 0.14 -0.12 -0.01 -0.00 0.00 42 1 -0.43 0.53 -0.10 0.01 0.02 -0.02 0.02 -0.02 -0.00 43 1 0.01 0.00 -0.01 0.04 0.02 -0.05 -0.24 -0.08 0.20 44 1 -0.45 0.12 0.39 -0.05 0.01 0.04 -0.01 0.01 0.01 45 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.32 0.01 0.08 46 1 0.01 0.01 -0.02 0.03 0.02 -0.06 0.06 0.08 -0.22 47 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.29 -0.22 0.50 48 1 -0.00 0.00 -0.00 -0.04 -0.00 -0.01 -0.50 -0.05 -0.09 88 89 90 A A A Frequencies -- 1223.0382 1226.2970 1236.0463 Red. masses -- 1.7081 1.6976 1.9217 Frc consts -- 1.5054 1.5041 1.7298 IR Inten -- 16.7410 10.0406 0.3391 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.02 -0.02 -0.00 0.02 0.00 0.00 -0.00 5 7 -0.03 0.02 0.03 0.05 -0.04 -0.02 0.00 -0.02 0.02 6 7 0.03 0.00 0.02 0.02 0.00 0.02 0.01 -0.00 0.02 7 7 0.02 -0.03 0.00 -0.04 0.06 -0.01 -0.01 0.02 -0.01 8 7 0.01 0.03 -0.04 -0.02 -0.04 0.07 -0.01 -0.01 0.01 9 7 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.06 0.02 -0.03 10 6 -0.05 -0.02 0.04 0.07 0.03 -0.05 -0.00 -0.01 0.00 11 6 -0.03 0.03 -0.02 -0.00 -0.04 0.03 -0.01 0.00 0.00 12 6 0.02 0.00 -0.01 -0.04 0.00 0.01 -0.01 0.02 -0.00 13 6 0.03 0.00 0.01 -0.05 -0.00 -0.01 0.00 0.00 -0.00 14 6 0.01 -0.02 0.02 0.01 0.02 -0.02 0.01 -0.00 0.00 15 6 0.02 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.00 -0.01 16 6 0.02 0.01 -0.02 -0.02 -0.01 0.03 0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.06 0.00 0.00 -0.03 0.02 0.01 -0.04 19 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.00 0.01 0.01 -0.02 0.02 -0.00 -0.02 22 6 0.07 0.02 -0.05 0.04 0.02 -0.03 0.05 0.02 -0.04 23 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.11 -0.03 0.04 -0.06 -0.01 0.02 -0.09 -0.03 0.04 25 6 -0.02 0.01 0.01 0.03 -0.02 -0.01 0.00 -0.00 -0.00 26 6 -0.04 -0.01 0.02 -0.03 -0.01 0.02 0.06 0.03 -0.05 27 6 -0.05 -0.02 0.04 -0.04 -0.01 0.02 0.05 0.01 0.01 28 6 0.06 0.01 -0.01 0.04 0.01 -0.01 -0.02 -0.02 0.04 29 6 0.06 0.02 -0.03 0.04 0.01 -0.02 -0.04 0.00 -0.02 30 6 0.03 0.01 -0.02 0.04 0.01 -0.02 -0.18 -0.06 0.08 31 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.01 32 1 0.04 -0.08 -0.02 -0.06 0.08 0.06 0.02 -0.02 0.02 33 1 -0.00 0.06 0.07 -0.02 -0.02 -0.08 -0.02 0.05 0.02 34 1 -0.02 -0.16 -0.10 0.04 0.18 0.12 0.00 -0.04 -0.02 35 1 -0.04 0.05 0.01 0.03 -0.09 -0.06 -0.01 -0.00 -0.01 36 1 -0.00 0.07 0.01 -0.01 -0.05 0.04 -0.00 0.01 0.02 37 1 -0.01 -0.05 -0.08 -0.03 0.04 0.08 -0.01 -0.01 -0.01 38 1 -0.06 0.00 0.08 0.06 -0.00 -0.09 -0.01 -0.00 0.02 39 1 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 40 1 -0.08 -0.01 -0.05 0.11 0.01 0.07 -0.01 -0.00 -0.01 41 1 -0.02 -0.00 -0.01 0.03 0.00 0.01 -0.00 0.00 -0.00 42 1 0.23 -0.23 -0.00 -0.38 0.40 -0.01 -0.06 0.08 -0.02 43 1 -0.40 -0.14 0.33 -0.22 -0.08 0.18 -0.33 -0.10 0.26 44 1 -0.23 0.12 0.13 0.41 -0.21 -0.24 0.09 -0.04 -0.05 45 1 -0.14 -0.03 0.01 -0.15 -0.03 0.01 0.63 0.08 -0.02 46 1 -0.17 -0.09 0.20 -0.13 -0.07 0.15 0.32 0.17 -0.38 47 1 0.21 0.12 -0.23 0.13 0.07 -0.14 -0.06 -0.03 0.08 48 1 0.40 0.07 -0.01 0.22 0.04 -0.01 0.08 0.02 -0.01 91 92 93 A A A Frequencies -- 1240.8944 1261.2698 1287.0455 Red. masses -- 2.6447 2.8923 2.1690 Frc consts -- 2.3994 2.7109 2.1169 IR Inten -- 13.3552 57.4251 40.1963 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.01 0.01 -0.07 0.01 -0.00 0.03 3 9 -0.00 -0.00 -0.00 0.06 0.01 0.02 -0.08 -0.01 -0.01 4 8 0.03 0.01 -0.03 0.00 -0.00 0.01 0.01 0.00 -0.00 5 7 -0.00 -0.13 0.15 -0.01 -0.02 0.02 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.02 0.09 -0.08 0.00 0.01 -0.01 -0.00 0.00 -0.00 8 7 -0.04 -0.00 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 -0.07 0.06 -0.07 -0.01 -0.08 -0.01 -0.01 0.00 11 6 -0.01 0.06 -0.05 -0.01 0.02 0.01 0.00 0.00 -0.00 12 6 -0.01 0.11 -0.04 0.01 0.02 0.01 0.00 0.01 -0.00 13 6 0.05 0.01 0.01 0.14 -0.00 0.15 0.01 -0.00 0.01 14 6 -0.01 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.00 0.00 16 6 0.04 0.02 -0.05 -0.02 -0.05 0.21 -0.11 -0.01 -0.07 17 6 -0.01 -0.00 0.01 0.10 0.04 -0.08 -0.04 -0.02 0.07 18 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.02 -0.01 0.01 -0.03 -0.01 -0.00 0.01 0.00 -0.00 20 6 -0.01 0.00 -0.02 -0.06 -0.00 -0.04 0.07 0.01 0.02 21 6 0.11 -0.02 -0.09 0.01 -0.01 -0.01 0.01 -0.00 -0.00 22 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.01 -0.00 0.03 -0.14 -0.01 -0.08 0.23 0.06 -0.07 24 6 0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 26 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.03 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 1 0.11 -0.20 -0.09 0.06 -0.10 -0.00 0.01 0.00 0.01 33 1 -0.08 0.32 0.17 0.01 -0.01 0.04 0.01 -0.01 -0.01 34 1 -0.03 -0.37 -0.25 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 35 1 -0.05 0.12 0.08 0.00 -0.00 0.00 -0.01 0.01 -0.00 36 1 0.01 0.08 -0.06 0.00 -0.00 -0.01 0.00 0.00 -0.00 37 1 0.04 -0.06 -0.12 0.01 0.00 0.00 -0.01 -0.00 -0.00 38 1 -0.10 0.00 0.17 0.02 0.00 0.06 0.02 0.01 0.03 39 1 0.06 0.00 0.07 -0.49 0.01 -0.63 -0.58 -0.05 -0.41 40 1 -0.16 -0.01 -0.11 0.29 -0.00 0.29 0.31 0.01 0.25 41 1 -0.03 -0.00 -0.02 -0.09 -0.00 -0.05 -0.42 -0.12 0.19 42 1 -0.17 0.27 -0.10 0.01 -0.02 -0.01 0.01 -0.00 -0.01 43 1 0.11 0.04 -0.09 0.01 0.00 -0.00 0.00 0.00 0.00 44 1 0.34 -0.16 -0.20 0.00 0.01 -0.01 -0.00 0.00 0.00 45 1 -0.10 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.05 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.01 47 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1300.6187 1311.2863 1326.7265 Red. masses -- 5.6259 3.3655 2.6232 Frc consts -- 5.6071 3.4095 2.7205 IR Inten -- 10.5254 40.2780 10.8380 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.00 -0.02 0.01 -0.06 0.13 -0.06 -0.00 -0.00 0.00 6 7 -0.15 -0.02 -0.07 -0.01 -0.00 -0.00 0.06 0.01 0.03 7 7 0.00 -0.00 -0.00 -0.09 0.14 -0.05 -0.00 0.00 -0.00 8 7 -0.01 0.01 0.00 0.12 0.02 -0.15 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 10 6 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 11 6 0.05 0.01 0.01 -0.00 0.02 0.01 -0.01 -0.03 -0.01 12 6 0.00 0.01 -0.00 0.03 -0.06 0.04 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.04 14 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 6 -0.04 -0.01 0.01 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 0.01 -0.02 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.02 18 6 0.25 0.03 0.21 0.00 0.00 0.00 -0.11 -0.01 -0.10 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.02 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 21 6 0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.00 -0.00 -0.00 22 6 0.01 0.02 -0.15 0.00 0.00 -0.00 0.03 -0.00 0.04 23 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 24 6 0.03 -0.11 0.33 0.00 -0.00 0.01 0.05 0.00 0.03 25 6 0.00 0.01 -0.01 -0.03 -0.19 0.24 0.00 0.00 -0.00 26 6 -0.17 -0.00 -0.06 -0.00 -0.00 -0.00 -0.10 -0.01 -0.02 27 6 -0.00 0.04 -0.11 0.00 0.00 -0.00 0.07 0.05 -0.11 28 6 0.08 0.06 -0.12 0.00 0.00 -0.00 0.01 0.03 -0.08 29 6 -0.12 0.01 -0.09 -0.00 0.00 -0.00 -0.08 -0.01 -0.02 30 6 0.10 -0.04 0.16 0.00 -0.00 0.01 0.11 -0.06 0.21 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 32 1 0.03 0.00 -0.01 0.05 -0.06 0.00 -0.02 0.18 0.11 33 1 0.02 -0.04 -0.01 -0.01 0.12 0.02 -0.01 0.03 0.02 34 1 -0.03 0.01 -0.02 0.10 -0.30 -0.04 -0.00 0.02 0.00 35 1 0.04 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.03 -0.04 36 1 -0.00 -0.02 -0.03 0.00 0.00 -0.01 -0.01 -0.01 0.05 37 1 0.04 0.02 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.04 38 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.02 0.00 -0.03 39 1 -0.02 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 -0.02 40 1 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 41 1 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.02 -0.00 0.00 42 1 0.01 -0.01 -0.00 0.13 -0.17 0.04 0.00 -0.00 -0.00 43 1 0.01 0.02 -0.16 -0.00 0.00 -0.00 -0.09 -0.04 0.14 44 1 -0.03 0.02 0.01 0.59 -0.52 -0.10 -0.00 0.00 0.00 45 1 -0.40 -0.03 -0.08 -0.01 -0.00 -0.00 0.43 0.05 0.02 46 1 0.23 0.19 -0.47 0.00 0.00 -0.01 -0.26 -0.16 0.37 47 1 0.07 0.05 -0.11 0.00 0.00 -0.00 0.14 0.12 -0.28 48 1 0.20 0.06 -0.07 0.00 0.00 -0.00 -0.48 -0.06 -0.06 97 98 99 A A A Frequencies -- 1327.4725 1336.0871 1347.9823 Red. masses -- 3.1030 2.6789 1.8840 Frc consts -- 3.2217 2.8176 2.0170 IR Inten -- 7.4441 5.3414 9.0241 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 3 9 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 4 8 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 5 7 -0.01 -0.04 0.05 -0.01 -0.12 0.11 -0.01 0.06 -0.03 6 7 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.04 0.01 0.02 7 7 -0.00 0.02 -0.02 -0.01 0.06 -0.06 -0.01 -0.01 0.02 8 7 -0.00 0.03 -0.03 -0.01 0.10 -0.10 0.01 -0.06 0.05 9 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.04 -0.02 -0.00 0.01 -0.01 0.07 -0.05 -0.01 0.04 11 6 0.01 -0.10 -0.03 0.01 -0.08 -0.04 -0.02 -0.06 -0.04 12 6 0.00 0.02 -0.02 -0.01 0.07 -0.05 0.02 -0.04 -0.00 13 6 -0.02 -0.05 0.22 0.02 0.03 -0.12 0.02 0.01 -0.04 14 6 0.03 0.04 -0.03 0.02 0.03 -0.02 0.03 0.02 -0.02 15 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 0.02 16 6 0.10 0.04 -0.09 -0.07 -0.02 0.06 -0.02 -0.01 0.01 17 6 -0.09 0.01 -0.11 0.06 0.00 0.05 0.03 0.00 0.02 18 6 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.10 -0.01 -0.07 19 6 -0.09 0.00 -0.10 0.07 -0.00 0.06 0.02 -0.00 0.03 20 6 0.12 0.04 -0.06 -0.09 -0.02 0.04 -0.04 -0.01 0.01 21 6 0.01 -0.02 0.01 0.02 -0.07 0.05 -0.00 0.05 -0.05 22 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.00 0.03 23 6 -0.01 -0.03 0.16 0.00 0.02 -0.09 0.00 0.01 -0.03 24 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.08 -0.01 0.07 25 6 -0.00 -0.01 0.01 -0.02 -0.02 0.04 0.03 -0.01 -0.02 26 6 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.02 28 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.02 -0.05 29 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 30 6 -0.03 0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.01 -0.02 31 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.21 0.69 0.25 -0.16 0.55 0.20 0.03 0.42 0.30 33 1 0.02 -0.08 0.02 0.10 -0.41 0.01 -0.08 0.33 0.11 34 1 -0.09 0.13 -0.00 -0.16 0.36 0.02 0.07 -0.20 -0.05 35 1 0.04 -0.08 -0.08 0.02 -0.03 -0.05 -0.00 -0.03 -0.07 36 1 -0.04 -0.06 0.15 -0.03 -0.01 0.13 -0.02 -0.01 0.11 37 1 -0.09 0.05 0.13 -0.07 0.03 0.11 -0.09 0.01 0.08 38 1 0.12 0.01 -0.16 0.07 0.01 -0.10 0.01 0.00 -0.02 39 1 -0.07 0.01 -0.09 0.03 -0.00 0.03 -0.02 -0.00 -0.02 40 1 0.05 0.01 0.01 -0.06 -0.00 -0.04 -0.04 -0.00 -0.03 41 1 -0.11 -0.02 0.01 0.12 0.03 -0.03 0.03 0.01 -0.01 42 1 0.06 -0.08 0.01 0.17 -0.22 0.05 -0.02 0.07 -0.06 43 1 0.03 0.01 -0.04 0.00 -0.00 -0.00 -0.03 -0.02 0.07 44 1 0.00 -0.01 0.01 0.02 -0.03 0.01 -0.04 0.02 0.02 45 1 -0.11 -0.01 -0.00 0.00 0.00 0.00 -0.33 -0.04 -0.02 46 1 0.06 0.04 -0.09 -0.00 -0.00 0.00 0.12 0.08 -0.18 47 1 -0.04 -0.03 0.08 0.00 0.00 -0.00 -0.22 -0.14 0.30 48 1 0.12 0.01 0.01 -0.00 -0.00 0.00 0.31 0.03 0.04 100 101 102 A A A Frequencies -- 1351.8669 1372.2497 1383.9964 Red. masses -- 2.1296 1.7669 1.8130 Frc consts -- 2.2931 1.9603 2.0461 IR Inten -- 1.9328 6.7976 19.2788 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.02 0.02 5 7 -0.02 0.06 -0.02 0.05 0.01 -0.02 -0.02 -0.04 0.07 6 7 -0.06 -0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.01 7 7 -0.02 -0.01 0.02 0.06 -0.05 -0.01 -0.08 0.08 -0.00 8 7 0.01 -0.06 0.06 -0.02 0.07 -0.05 0.01 -0.04 0.02 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.02 0.04 -0.04 0.01 0.00 -0.00 -0.02 -0.02 11 6 0.00 -0.05 -0.04 -0.01 0.01 -0.01 0.01 0.03 0.04 12 6 0.02 -0.03 0.00 0.01 -0.10 -0.05 0.02 -0.07 -0.06 13 6 0.03 0.01 -0.03 0.02 -0.00 -0.01 0.00 0.00 -0.01 14 6 0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.02 16 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 17 6 0.03 0.00 0.02 0.00 -0.00 0.01 -0.01 -0.00 0.01 18 6 0.12 0.01 0.09 0.01 0.00 0.01 -0.00 -0.00 -0.00 19 6 0.02 -0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 20 6 -0.04 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 21 6 -0.00 0.06 -0.06 0.02 -0.10 0.09 -0.02 0.08 -0.06 22 6 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 24 6 -0.09 0.01 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.04 -0.02 -0.02 -0.08 0.07 0.02 0.11 -0.09 -0.02 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.03 -0.03 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.08 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.01 -0.00 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 1 -0.06 0.45 0.21 0.09 -0.03 0.06 -0.06 -0.19 -0.16 33 1 -0.07 0.31 0.10 -0.21 0.70 0.33 -0.08 0.26 0.33 34 1 0.06 -0.22 -0.06 0.02 0.36 0.16 -0.00 0.55 0.20 35 1 0.02 -0.02 -0.04 -0.01 -0.00 -0.02 0.00 -0.00 0.02 36 1 -0.03 -0.02 0.10 0.01 -0.00 -0.00 0.01 -0.01 -0.06 37 1 -0.07 0.02 0.08 -0.02 -0.01 -0.01 0.04 -0.00 -0.04 38 1 0.02 0.00 -0.04 0.07 0.01 -0.12 0.19 0.01 -0.33 39 1 -0.03 -0.00 -0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.02 40 1 -0.05 -0.00 -0.03 -0.01 -0.00 0.00 0.01 -0.00 0.02 41 1 0.03 0.01 -0.02 -0.03 -0.01 0.01 -0.04 -0.01 0.02 42 1 0.00 0.06 -0.07 -0.21 0.12 0.11 0.27 -0.20 -0.07 43 1 0.06 0.03 -0.11 0.01 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.05 0.02 0.03 0.14 -0.03 -0.12 -0.20 0.05 0.17 45 1 0.31 0.04 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.11 -0.07 0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 0.23 0.15 -0.32 0.01 0.01 -0.01 -0.01 -0.00 0.01 48 1 -0.31 -0.03 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1404.4475 1413.2320 1430.2802 Red. masses -- 1.4814 1.2163 1.3760 Frc consts -- 1.7216 1.4313 1.6585 IR Inten -- 13.7846 2.2900 87.1919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.03 -0.05 -0.03 5 7 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.04 0.01 0.02 6 7 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.06 0.04 -0.02 0.02 -0.02 -0.01 -0.02 0.11 0.00 11 6 -0.12 0.00 -0.09 -0.03 0.02 -0.01 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.02 14 6 0.04 0.03 0.03 0.01 -0.08 -0.09 -0.01 -0.02 -0.02 15 6 0.05 -0.01 0.06 0.00 -0.01 0.02 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.02 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 18 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 20 6 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 21 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 22 6 -0.01 -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 -0.02 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 6 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.69 -0.15 0.54 0.19 -0.12 0.10 -0.13 0.10 -0.07 33 1 0.01 -0.09 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.12 34 1 -0.00 0.16 0.06 -0.00 -0.03 -0.01 0.03 0.30 0.13 35 1 -0.11 -0.07 -0.16 0.08 0.49 0.29 0.09 0.09 0.12 36 1 0.07 -0.04 -0.04 -0.24 0.31 0.36 -0.08 0.09 0.12 37 1 -0.13 -0.08 -0.11 -0.00 0.12 0.51 0.07 0.06 0.10 38 1 -0.08 -0.01 0.14 0.10 0.01 -0.17 -0.44 -0.04 0.73 39 1 0.02 -0.01 0.03 0.01 -0.00 0.02 0.02 -0.02 0.04 40 1 0.04 -0.00 0.04 0.01 -0.00 0.02 0.03 -0.00 0.05 41 1 -0.04 -0.01 0.03 -0.03 -0.01 0.02 -0.06 -0.02 0.04 42 1 0.05 -0.05 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.02 43 1 0.02 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.03 0.01 0.03 -0.01 0.01 0.00 0.03 -0.03 -0.01 45 1 -0.01 0.00 -0.01 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 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 106 107 108 A A A Frequencies -- 1441.9114 1446.6556 1477.1756 Red. masses -- 2.8681 3.7427 3.2133 Frc consts -- 3.5134 4.6150 4.1310 IR Inten -- 9.1208 15.1907 31.8552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 5 7 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.24 -0.16 -0.11 6 7 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.09 0.07 0.03 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.05 -0.05 9 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.05 0.07 -0.03 0.03 -0.01 11 6 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.00 12 6 -0.00 0.00 0.00 -0.01 0.03 -0.00 -0.10 0.08 0.01 13 6 -0.00 0.00 0.00 0.01 0.04 -0.16 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.01 0.17 -0.00 0.00 -0.01 17 6 0.00 0.00 -0.00 -0.15 -0.03 0.02 0.01 0.00 0.00 18 6 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.18 -0.04 0.01 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.19 0.03 0.05 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.14 0.05 0.11 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.05 0.03 -0.18 -0.00 -0.00 0.01 24 6 0.08 -0.02 0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.07 -0.05 -0.03 26 6 0.17 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.15 -0.04 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 28 6 -0.17 -0.04 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.14 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.03 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.03 -0.00 -0.03 -0.14 0.12 -0.06 -0.04 0.06 -0.00 33 1 -0.00 -0.00 0.00 0.00 -0.05 0.08 -0.15 0.24 0.25 34 1 0.01 -0.01 -0.00 0.13 -0.23 -0.06 0.50 -0.40 0.04 35 1 0.00 -0.00 0.00 -0.02 -0.07 -0.05 0.07 -0.02 0.05 36 1 -0.00 0.00 -0.00 0.04 -0.07 -0.06 -0.03 -0.01 0.06 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.07 0.02 0.01 -0.01 38 1 0.01 0.00 -0.02 0.13 0.01 -0.23 -0.18 -0.02 0.29 39 1 -0.00 0.00 -0.00 0.10 -0.03 0.27 -0.02 -0.00 -0.02 40 1 -0.00 0.00 -0.01 0.13 -0.04 0.33 -0.01 0.00 -0.01 41 1 0.01 0.00 -0.00 -0.47 -0.15 0.28 0.00 0.00 -0.01 42 1 0.00 -0.00 0.00 -0.02 0.01 0.01 0.08 -0.21 0.13 43 1 -0.10 -0.03 0.07 -0.01 -0.00 0.00 0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.21 0.09 0.15 45 1 -0.50 -0.02 -0.14 -0.01 -0.00 -0.00 0.00 0.00 0.00 46 1 0.10 0.14 -0.36 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.06 0.14 -0.34 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 1 -0.46 -0.02 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 1493.0221 1496.6876 1499.8562 Red. masses -- 1.1973 1.1504 2.4932 Frc consts -- 1.5725 1.5183 3.3045 IR Inten -- 9.2074 10.3614 5.4192 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 7 -0.04 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 7 7 0.03 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 8 7 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 11 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 12 6 -0.03 0.03 -0.06 -0.01 0.01 -0.01 0.00 -0.00 0.01 13 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.01 0.00 0.00 -0.03 -0.03 0.01 -0.00 -0.03 0.01 15 6 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.08 0.02 -0.01 16 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.01 -0.00 0.02 0.03 0.02 -0.05 -0.12 -0.06 0.20 19 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 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 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.00 0.00 -0.01 -0.02 -0.01 0.04 0.07 0.04 -0.16 23 6 0.01 -0.00 0.02 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 -0.05 0.03 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.05 -0.00 0.03 27 6 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.06 0.04 -0.10 28 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.02 -0.05 29 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.05 -0.01 0.06 30 6 -0.01 -0.00 -0.00 0.02 0.00 0.00 -0.09 -0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 32 1 0.00 -0.02 -0.02 0.05 0.04 0.10 -0.06 0.05 0.00 33 1 0.02 -0.39 0.58 0.00 -0.06 0.11 -0.00 0.03 -0.05 34 1 0.63 -0.02 0.18 0.12 -0.02 0.03 -0.05 0.00 -0.01 35 1 -0.05 0.09 -0.00 -0.02 -0.35 -0.18 -0.22 -0.07 -0.21 36 1 0.03 -0.09 -0.02 -0.03 0.57 -0.16 0.05 0.41 -0.25 37 1 -0.13 -0.04 0.03 0.58 0.24 0.06 0.25 0.15 0.21 38 1 0.03 0.00 -0.07 0.03 0.00 -0.05 -0.01 -0.00 0.03 39 1 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 40 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 41 1 0.03 0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 42 1 0.01 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.02 -0.01 0.00 0.07 0.02 -0.02 -0.25 -0.07 0.06 44 1 0.09 -0.03 -0.07 0.02 -0.01 -0.01 -0.01 0.00 0.01 45 1 -0.01 -0.00 0.00 0.05 0.01 -0.00 -0.18 -0.04 0.02 46 1 -0.01 -0.01 0.02 0.05 0.03 -0.08 -0.20 -0.12 0.28 47 1 -0.01 -0.01 0.02 0.04 0.03 -0.06 -0.16 -0.10 0.21 48 1 -0.02 -0.00 0.00 0.07 0.01 -0.01 -0.25 -0.06 0.05 112 113 114 A A A Frequencies -- 1505.7347 1522.0549 1537.0505 Red. masses -- 1.1137 3.0722 3.6030 Frc consts -- 1.4877 4.1934 5.0152 IR Inten -- 7.1842 121.6237 80.9008 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.05 6 7 0.01 0.00 -0.01 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 0.10 -0.06 -0.05 8 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.11 -0.14 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.01 -0.01 0.01 -0.03 -0.01 -0.00 -0.00 0.01 0.00 11 6 -0.03 0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 13 6 0.00 0.00 0.00 0.18 0.03 0.01 -0.00 -0.00 0.00 14 6 -0.04 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.10 -0.04 0.12 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.12 0.01 -0.14 -0.00 0.00 -0.00 18 6 -0.02 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.09 0.01 -0.14 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.10 -0.04 0.10 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.23 -0.05 22 6 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.20 0.03 0.05 -0.00 0.00 -0.01 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.14 0.08 26 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.02 -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 1 0.08 -0.03 0.05 -0.01 0.02 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.04 0.03 -0.01 0.06 -0.00 -0.02 0.19 -0.18 34 1 0.03 -0.00 0.01 -0.03 -0.01 -0.02 -0.26 0.13 -0.06 35 1 0.55 -0.32 0.30 -0.03 0.01 -0.02 -0.00 0.00 -0.00 36 1 -0.21 -0.08 0.44 0.01 0.01 -0.03 0.00 0.00 -0.00 37 1 0.26 0.01 -0.39 -0.01 -0.00 0.02 -0.00 0.00 0.00 38 1 0.03 0.00 -0.06 -0.00 -0.00 -0.03 0.01 0.01 -0.01 39 1 0.00 0.00 0.00 0.48 0.03 0.38 -0.00 -0.00 -0.00 40 1 0.01 0.00 0.00 0.37 0.02 0.25 -0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.46 0.10 -0.06 -0.00 -0.00 0.00 42 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.42 -0.38 -0.07 43 1 -0.05 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.42 -0.17 -0.30 45 1 -0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 46 1 -0.04 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.03 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1554.5796 1558.9648 1594.0614 Red. masses -- 3.4132 6.9578 6.8112 Frc consts -- 4.8601 9.9631 10.1972 IR Inten -- 8.9541 33.3403 0.8747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 -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 7 0.05 0.02 -0.03 -0.31 -0.09 0.15 -0.11 -0.04 0.07 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 7 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 11 6 0.00 0.00 -0.00 -0.08 -0.02 -0.00 -0.02 -0.01 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 -0.04 -0.01 0.02 0.50 0.13 -0.14 0.16 0.04 -0.06 16 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.15 -0.06 0.17 -0.04 -0.00 -0.04 -0.01 0.03 -0.14 19 6 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 0.01 -0.00 -0.00 0.00 -0.00 22 6 0.05 0.03 -0.13 -0.02 -0.01 0.04 -0.01 -0.01 0.07 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.19 0.05 -0.08 0.02 0.04 -0.11 0.16 -0.08 0.32 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 6 -0.13 0.00 -0.05 0.05 -0.00 0.02 -0.17 0.03 -0.16 27 6 -0.01 -0.03 0.08 0.00 -0.04 0.11 -0.01 0.08 -0.22 28 6 -0.04 -0.06 0.14 -0.04 0.00 -0.03 -0.01 -0.09 0.24 29 6 -0.12 -0.01 -0.02 -0.14 0.00 -0.07 0.16 -0.02 0.13 30 6 0.12 0.05 -0.09 0.13 -0.01 0.09 -0.13 0.08 -0.27 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.05 -0.00 0.03 -0.37 0.02 -0.23 -0.13 0.00 -0.08 33 1 -0.00 0.00 -0.00 0.01 -0.01 -0.04 0.00 -0.01 -0.01 34 1 -0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.01 0.00 -0.00 35 1 -0.01 0.00 -0.01 0.14 -0.06 0.08 0.03 -0.01 0.02 36 1 0.01 -0.01 -0.01 -0.10 0.12 0.16 -0.02 0.03 0.04 37 1 -0.01 -0.00 0.00 0.14 0.04 -0.03 0.03 0.01 -0.00 38 1 0.00 0.00 -0.00 -0.02 -0.00 0.05 -0.00 -0.00 0.01 39 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 -0.20 -0.04 0.05 -0.04 -0.02 0.06 0.03 0.00 0.06 44 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 0.51 0.07 -0.02 -0.02 -0.01 0.02 0.29 0.09 -0.14 46 1 0.22 0.12 -0.24 0.19 0.09 -0.16 -0.27 -0.08 0.13 47 1 0.27 0.15 -0.30 -0.00 0.03 -0.09 0.31 0.12 -0.21 48 1 0.39 0.05 0.02 0.30 0.06 -0.04 -0.25 -0.08 0.11 118 119 120 A A A Frequencies -- 1629.0550 1648.3832 1655.9056 Red. masses -- 8.2787 5.5068 7.3417 Frc consts -- 12.9445 8.8159 11.8608 IR Inten -- 36.6394 60.5782 111.3069 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 3 9 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 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 7 0.00 0.00 -0.00 0.03 0.01 -0.01 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 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 13 6 0.04 0.08 -0.35 0.01 0.00 -0.00 -0.23 -0.04 -0.01 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.12 -0.06 0.20 -0.01 -0.00 0.00 0.37 0.08 -0.02 17 6 0.11 -0.03 0.25 -0.01 -0.00 -0.00 0.28 0.03 0.13 18 6 0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.08 0.05 -0.29 0.01 0.00 -0.00 -0.31 -0.03 -0.13 20 6 0.11 0.07 -0.24 0.01 0.00 -0.00 -0.33 -0.07 0.05 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 -0.01 0.00 -0.00 0.00 23 6 -0.06 -0.11 0.46 -0.00 -0.00 0.00 0.22 0.04 -0.01 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.07 -0.01 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.29 0.06 -0.05 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.21 0.09 -0.16 0.01 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.16 -0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.28 -0.06 0.04 -0.01 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 -0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.01 0.01 -0.00 -0.04 34 1 -0.04 -0.04 -0.04 0.01 -0.00 0.00 -0.03 -0.01 -0.01 35 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 38 1 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.35 -0.05 -0.14 0.00 -0.00 0.01 -0.20 0.02 -0.32 40 1 0.32 0.06 0.01 -0.00 0.00 -0.01 0.19 -0.03 0.32 41 1 -0.24 -0.01 -0.15 -0.01 -0.00 0.00 0.32 0.10 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.40 -0.02 -0.10 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.14 0.34 -0.00 -0.00 0.01 47 1 -0.00 -0.00 0.01 0.11 0.14 -0.32 0.00 0.00 -0.01 48 1 -0.00 -0.00 -0.00 0.36 0.02 0.10 0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2329.1552 3045.1122 3071.8086 Red. masses -- 12.6778 1.0361 1.0836 Frc consts -- 40.5220 5.6606 6.0244 IR Inten -- 87.4530 22.1802 2.4768 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 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 7 -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 7 -0.51 -0.16 0.23 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.01 -0.04 -0.03 -0.01 -0.00 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 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 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 6 0.70 0.22 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 -0.03 -0.02 0.04 -0.60 -0.41 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 35 1 -0.00 0.00 -0.00 -0.25 -0.17 0.28 0.08 0.05 -0.09 36 1 -0.00 0.00 0.00 0.57 0.08 0.25 -0.02 -0.01 -0.01 37 1 -0.00 -0.00 -0.00 -0.24 0.58 -0.20 -0.01 0.01 -0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 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 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3088.4442 3109.1212 3143.2840 Red. masses -- 1.0625 1.1027 1.1011 Frc consts -- 5.9712 6.2805 6.4095 IR Inten -- 17.9054 27.5442 4.7059 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 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 7 -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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.07 0.04 -0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.86 0.20 0.06 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.16 -0.18 0.40 -0.00 -0.00 0.00 0.01 0.01 -0.02 35 1 0.00 0.00 -0.00 -0.04 -0.01 0.02 -0.55 -0.35 0.62 36 1 -0.01 -0.00 -0.00 0.64 0.10 0.28 -0.29 -0.03 -0.14 37 1 -0.00 0.01 -0.00 0.24 -0.63 0.20 0.11 -0.23 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 47 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 0.00 127 128 129 A A A Frequencies -- 3157.6312 3178.4292 3188.2295 Red. masses -- 1.1035 1.0881 1.0900 Frc consts -- 6.4825 6.4763 6.5279 IR Inten -- 0.3003 5.2171 1.5272 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -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 7 -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 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 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 6 -0.00 -0.00 0.00 -0.00 0.03 -0.07 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.07 30 6 -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 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.44 -0.10 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.29 -0.33 0.77 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.03 -0.00 -0.04 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.02 -0.30 0.79 0.00 0.01 -0.04 46 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.34 0.03 -0.22 47 1 0.00 -0.00 0.00 -0.43 0.04 -0.28 0.04 -0.00 0.02 48 1 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.03 -0.31 0.85 130 131 132 A A A Frequencies -- 3196.8096 3200.8488 3207.2642 Red. masses -- 1.0952 1.0893 1.0944 Frc consts -- 6.5944 6.5757 6.6327 IR Inten -- 4.3087 0.2680 1.1498 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 -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 7 -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 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.03 -0.01 0.04 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 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 6 0.00 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 -0.04 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.36 0.15 -0.40 0.00 0.00 -0.00 40 1 -0.00 -0.00 0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.28 -0.10 0.77 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.01 -0.18 0.48 0.00 -0.00 0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.03 0.00 -0.00 0.00 0.76 -0.06 0.49 47 1 0.71 -0.06 0.46 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.14 0.38 133 134 135 A A A Frequencies -- 3214.2942 3217.6826 3247.4841 Red. masses -- 1.0940 1.0936 1.0962 Frc consts -- 6.6596 6.6712 6.8111 IR Inten -- 3.1462 0.9522 1.2636 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 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 7 -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 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.02 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.05 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 0.03 0.03 -0.06 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 0.04 -0.04 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.52 -0.22 0.59 0.08 0.03 -0.09 -0.00 -0.00 0.00 40 1 -0.08 -0.03 0.09 -0.62 -0.27 0.72 -0.00 -0.00 0.00 41 1 0.19 -0.07 0.52 -0.01 0.00 -0.04 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.30 -0.30 0.65 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.45 0.43 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 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 0.00 136 137 138 A A A Frequencies -- 3249.9674 3251.5111 3622.3220 Red. masses -- 1.0946 1.1015 1.0675 Frc consts -- 6.8116 6.8616 8.2525 IR Inten -- 2.4549 1.8693 282.8124 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 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 0.02 0.02 -0.05 -0.00 0.00 0.00 22 6 -0.05 -0.00 -0.07 -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 -0.05 0.05 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.14 0.98 -0.09 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.00 0.00 -0.00 -0.24 -0.24 0.52 -0.00 0.00 0.00 43 1 0.62 0.03 0.78 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.05 0.56 -0.54 0.00 0.00 -0.00 45 1 -0.00 -0.02 0.06 -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 0.01 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6397.67463******************** X 0.99963 0.02608 -0.00764 Y -0.02084 0.91629 0.39997 Z 0.01743 -0.39966 0.91650 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01354 0.00298 0.00286 Rotational constants (GHZ): 0.28209 0.06218 0.05953 Zero-point vibrational energy 936567.9 (Joules/Mol) 223.84509 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.22 29.78 33.01 49.12 56.31 (Kelvin) 73.81 77.75 97.63 103.82 135.04 171.31 197.28 206.30 231.84 269.86 293.29 310.20 334.82 341.65 356.54 399.52 408.36 414.60 433.27 460.28 491.39 522.41 557.19 578.93 587.31 614.78 632.60 670.03 695.20 745.89 764.00 772.99 814.31 828.88 831.69 853.31 882.49 892.61 898.03 921.88 950.19 957.15 985.45 997.11 1023.29 1047.18 1057.39 1073.41 1100.21 1108.49 1114.69 1120.34 1208.39 1214.09 1225.24 1237.22 1250.68 1254.04 1297.81 1314.34 1321.59 1392.49 1400.78 1401.31 1403.71 1421.50 1439.82 1454.12 1482.03 1488.78 1494.22 1525.76 1537.20 1584.58 1601.89 1622.67 1651.96 1659.94 1672.98 1679.23 1718.22 1735.81 1759.68 1764.37 1778.39 1785.37 1814.69 1851.77 1871.30 1886.65 1908.86 1909.94 1922.33 1939.45 1945.03 1974.36 1991.26 2020.69 2033.33 2057.85 2074.59 2081.41 2125.33 2148.13 2153.40 2157.96 2166.42 2189.90 2211.47 2236.69 2243.00 2293.50 2343.85 2371.66 2382.48 3351.13 4381.24 4419.65 4443.58 4473.33 4522.48 4543.13 4573.05 4587.15 4599.50 4605.31 4614.54 4624.65 4629.53 4672.41 4675.98 4678.20 5211.71 Zero-point correction= 0.356720 (Hartree/Particle) Thermal correction to Energy= 0.383172 Thermal correction to Enthalpy= 0.384116 Thermal correction to Gibbs Free Energy= 0.296255 Sum of electronic and zero-point Energies= -1795.504837 Sum of electronic and thermal Energies= -1795.478385 Sum of electronic and thermal Enthalpies= -1795.477441 Sum of electronic and thermal Free Energies= -1795.565302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 240.444 101.734 184.919 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.974 Vibrational 238.666 95.773 103.830 Vibration 1 0.593 1.987 7.773 Vibration 2 0.593 1.986 6.566 Vibration 3 0.593 1.985 6.362 Vibration 4 0.594 1.983 5.573 Vibration 5 0.594 1.981 5.302 Vibration 6 0.596 1.977 4.767 Vibration 7 0.596 1.976 4.664 Vibration 8 0.598 1.970 4.215 Vibration 9 0.598 1.967 4.094 Vibration 10 0.603 1.954 3.578 Vibration 11 0.609 1.933 3.116 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.758 Vibration 14 0.622 1.890 2.536 Vibration 15 0.632 1.857 2.252 Vibration 16 0.640 1.834 2.098 Vibration 17 0.645 1.817 1.996 Vibration 18 0.653 1.791 1.858 Vibration 19 0.656 1.783 1.822 Vibration 20 0.661 1.766 1.746 Vibration 21 0.679 1.715 1.548 Vibration 22 0.682 1.704 1.510 Vibration 23 0.685 1.696 1.485 Vibration 24 0.693 1.672 1.411 Vibration 25 0.706 1.635 1.311 Vibration 26 0.721 1.592 1.205 Vibration 27 0.737 1.548 1.109 Vibration 28 0.756 1.497 1.011 Vibration 29 0.768 1.465 0.954 Vibration 30 0.773 1.452 0.933 Vibration 31 0.789 1.411 0.868 Vibration 32 0.800 1.384 0.828 Vibration 33 0.823 1.326 0.750 Vibration 34 0.839 1.287 0.702 Vibration 35 0.873 1.209 0.614 Vibration 36 0.886 1.181 0.585 Vibration 37 0.892 1.168 0.571 Vibration 38 0.922 1.105 0.512 Vibration 39 0.933 1.083 0.493 Vibration 40 0.935 1.079 0.489 Vibration 41 0.951 1.047 0.462 Vibration 42 0.973 1.004 0.427 Vibration 43 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.539933-136 -136.267660 -313.767882 Total V=0 0.648545D+28 27.811940 64.039358 Vib (Bot) 0.559647-152 -152.252086 -350.573383 Vib (Bot) 1 0.183834D+02 1.264425 2.911446 Vib (Bot) 2 0.100079D+02 1.000342 2.303373 Vib (Bot) 3 0.902722D+01 0.955554 2.200244 Vib (Bot) 4 0.606352D+01 0.782725 1.802290 Vib (Bot) 5 0.528711D+01 0.723218 1.665272 Vib (Bot) 6 0.402893D+01 0.605190 1.393501 Vib (Bot) 7 0.382404D+01 0.582523 1.341308 Vib (Bot) 8 0.304021D+01 0.482903 1.111926 Vib (Bot) 9 0.285740D+01 0.455972 1.049913 Vib (Bot) 10 0.218911D+01 0.340267 0.783494 Vib (Bot) 11 0.171673D+01 0.234702 0.540420 Vib (Bot) 12 0.148407D+01 0.171455 0.394790 Vib (Bot) 13 0.141683D+01 0.151317 0.348420 Vib (Bot) 14 0.125416D+01 0.098353 0.226466 Vib (Bot) 15 0.106801D+01 0.028574 0.065795 Vib (Bot) 16 0.976702D+00 -0.010238 -0.023574 Vib (Bot) 17 0.919143D+00 -0.036617 -0.084314 Vib (Bot) 18 0.845347D+00 -0.072965 -0.168008 Vib (Bot) 19 0.826690D+00 -0.082657 -0.190325 Vib (Bot) 20 0.788412D+00 -0.103247 -0.237734 Vib (Bot) 21 0.693230D+00 -0.159123 -0.366394 Vib (Bot) 22 0.676016D+00 -0.170043 -0.391538 Vib (Bot) 23 0.664297D+00 -0.177638 -0.409026 Vib (Bot) 24 0.631124D+00 -0.199885 -0.460252 Vib (Bot) 25 0.587646D+00 -0.230884 -0.531631 Vib (Bot) 26 0.543149D+00 -0.265081 -0.610371 Vib (Bot) 27 0.503761D+00 -0.297776 -0.685654 Vib (Bot) 28 0.464488D+00 -0.333026 -0.766820 Vib (Bot) 29 0.442186D+00 -0.354395 -0.816026 Vib (Bot) 30 0.434006D+00 -0.362504 -0.834696 Vib (Bot) 31 0.408632D+00 -0.388668 -0.894941 Vib (Bot) 32 0.393277D+00 -0.405302 -0.933242 Vib (Bot) 33 0.363509D+00 -0.439485 -1.011951 Vib (Bot) 34 0.345185D+00 -0.461948 -1.063675 Vib (Bot) 35 0.311806D+00 -0.506115 -1.165374 Vib (Bot) 36 0.300897D+00 -0.521582 -1.200987 Vib (Bot) 37 0.295663D+00 -0.529203 -1.218536 Vib (Bot) 38 0.273013D+00 -0.563817 -1.298237 Vib (Bot) 39 0.265540D+00 -0.575870 -1.325990 Vib (Bot) 40 0.264126D+00 -0.578189 -1.331330 Vib (Bot) 41 0.253561D+00 -0.595917 -1.372150 Vib (Bot) 42 0.240094D+00 -0.619619 -1.426726 Vib (Bot) 43 0.235623D+00 -0.627783 -1.445524 Vib (V=0) 0.672224D+12 11.827514 27.233858 Vib (V=0) 1 0.188902D+02 1.276236 2.938641 Vib (V=0) 2 0.105204D+02 1.022031 2.353313 Vib (V=0) 3 0.954106D+01 0.979596 2.255604 Vib (V=0) 4 0.658410D+01 0.818496 1.884658 Vib (V=0) 5 0.581070D+01 0.764229 1.759701 Vib (V=0) 6 0.455984D+01 0.658949 1.517287 Vib (V=0) 7 0.435659D+01 0.639147 1.471690 Vib (V=0) 8 0.358105D+01 0.554010 1.275656 Vib (V=0) 9 0.340082D+01 0.531584 1.224016 Vib (V=0) 10 0.274548D+01 0.438619 1.009957 Vib (V=0) 11 0.228806D+01 0.359467 0.827704 Vib (V=0) 12 0.206604D+01 0.315138 0.725632 Vib (V=0) 13 0.200246D+01 0.301565 0.694379 Vib (V=0) 14 0.185015D+01 0.267208 0.615269 Vib (V=0) 15 0.167925D+01 0.225116 0.518350 Vib (V=0) 16 0.159725D+01 0.203372 0.468280 Vib (V=0) 17 0.154634D+01 0.189305 0.435890 Vib (V=0) 18 0.148215D+01 0.170891 0.393491 Vib (V=0) 19 0.146613D+01 0.166174 0.382630 Vib (V=0) 20 0.143359D+01 0.156426 0.360183 Vib (V=0) 21 0.135473D+01 0.131854 0.303604 Vib (V=0) 22 0.134083D+01 0.127374 0.293290 Vib (V=0) 23 0.133144D+01 0.124321 0.286260 Vib (V=0) 24 0.130518D+01 0.115671 0.266342 Vib (V=0) 25 0.127157D+01 0.104342 0.240256 Vib (V=0) 26 0.123825D+01 0.092808 0.213698 Vib (V=0) 27 0.120977D+01 0.082703 0.190431 Vib (V=0) 28 0.118246D+01 0.072786 0.167595 Vib (V=0) 29 0.116748D+01 0.067249 0.154847 Vib (V=0) 30 0.116209D+01 0.065239 0.150219 Vib (V=0) 31 0.114574D+01 0.059086 0.136050 Vib (V=0) 32 0.113613D+01 0.055430 0.127631 Vib (V=0) 33 0.111817D+01 0.048509 0.111697 Vib (V=0) 34 0.110758D+01 0.044375 0.102177 Vib (V=0) 35 0.108926D+01 0.037130 0.085495 Vib (V=0) 36 0.108356D+01 0.034852 0.080249 Vib (V=0) 37 0.108088D+01 0.033776 0.077771 Vib (V=0) 38 0.106968D+01 0.029254 0.067360 Vib (V=0) 39 0.106614D+01 0.027813 0.064042 Vib (V=0) 40 0.106548D+01 0.027543 0.063421 Vib (V=0) 41 0.106062D+01 0.025559 0.058852 Vib (V=0) 42 0.105466D+01 0.023111 0.053216 Vib (V=0) 43 0.105274D+01 0.022320 0.051393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.268585D+08 7.429083 17.106095 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000977 0.000002531 0.000004324 2 9 -0.000003077 0.000000288 -0.000005688 3 9 -0.000001328 -0.000001509 0.000000151 4 8 0.000004679 0.000007143 -0.000011424 5 7 0.000009984 0.000005269 -0.000007709 6 7 -0.000001219 0.000001899 0.000014169 7 7 -0.000002245 0.000006944 0.000005691 8 7 -0.000000104 0.000000660 0.000009468 9 7 -0.000001223 0.000005150 0.000003480 10 6 -0.000010586 0.000003854 0.000017377 11 6 -0.000002049 0.000012232 0.000011877 12 6 0.000003737 -0.000016202 -0.000009019 13 6 0.000010054 0.000002858 -0.000000123 14 6 -0.000003256 -0.000011421 -0.000004988 15 6 -0.000002717 0.000001868 -0.000018006 16 6 -0.000000245 -0.000000744 0.000007972 17 6 -0.000001588 -0.000000316 -0.000007554 18 6 -0.000001269 0.000002093 -0.000008666 19 6 0.000001654 -0.000000276 -0.000002064 20 6 -0.000003461 -0.000001801 0.000003211 21 6 -0.000002036 0.000000362 -0.000001212 22 6 0.000006114 -0.000003179 0.000002550 23 6 0.000002057 0.000002300 -0.000000658 24 6 -0.000002075 -0.000002199 -0.000001357 25 6 -0.000000132 -0.000007934 -0.000009332 26 6 0.000001219 -0.000000218 0.000002801 27 6 -0.000001480 -0.000002569 0.000003144 28 6 -0.000000414 0.000000515 0.000001253 29 6 0.000001482 0.000000919 -0.000000486 30 6 0.000000749 0.000005137 0.000001566 31 6 0.000000109 -0.000012698 -0.000004982 32 1 -0.000000696 0.000000314 -0.000002531 33 1 -0.000002742 0.000005139 0.000005639 34 1 -0.000000292 -0.000002132 -0.000002470 35 1 0.000001730 0.000002246 0.000002758 36 1 0.000000580 -0.000002002 -0.000000233 37 1 0.000001039 -0.000001496 -0.000001417 38 1 0.000000361 -0.000005353 -0.000001059 39 1 -0.000001839 -0.000001245 0.000004355 40 1 -0.000000144 0.000001180 -0.000001000 41 1 0.000001384 0.000000475 0.000000291 42 1 -0.000000846 0.000000896 -0.000001356 43 1 -0.000002771 0.000001342 0.000002912 44 1 0.000001735 -0.000000393 -0.000001182 45 1 0.000000609 0.000000370 -0.000000686 46 1 -0.000000310 0.000000244 -0.000000656 47 1 0.000000046 -0.000000056 0.000000690 48 1 -0.000000159 -0.000000483 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018006 RMS 0.000004922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012842 RMS 0.000002744 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 --- 0.00149 0.00243 0.00306 0.00318 0.00503 Eigenvalues --- 0.00535 0.00872 0.01010 0.01395 0.01432 Eigenvalues --- 0.01540 0.01668 0.01729 0.01781 0.01799 Eigenvalues --- 0.01821 0.01869 0.02178 0.02186 0.02303 Eigenvalues --- 0.02325 0.02330 0.02347 0.02449 0.02473 Eigenvalues --- 0.02629 0.02743 0.02850 0.02887 0.03381 Eigenvalues --- 0.03661 0.03685 0.03727 0.04316 0.04398 Eigenvalues --- 0.04526 0.04646 0.04705 0.04860 0.05222 Eigenvalues --- 0.05488 0.05783 0.06260 0.06307 0.07228 Eigenvalues --- 0.07619 0.07928 0.08196 0.08248 0.09409 Eigenvalues --- 0.09885 0.10761 0.10872 0.11515 0.11615 Eigenvalues --- 0.11789 0.12008 0.12020 0.12294 0.12627 Eigenvalues --- 0.12752 0.13406 0.14105 0.15122 0.16112 Eigenvalues --- 0.16462 0.17314 0.17429 0.17496 0.17681 Eigenvalues --- 0.18128 0.18411 0.18703 0.19287 0.19371 Eigenvalues --- 0.19590 0.19862 0.20481 0.20739 0.21240 Eigenvalues --- 0.22186 0.22715 0.23156 0.23457 0.24198 Eigenvalues --- 0.25864 0.26067 0.26839 0.27237 0.28547 Eigenvalues --- 0.29067 0.29230 0.29634 0.31036 0.31976 Eigenvalues --- 0.33462 0.33629 0.33799 0.33998 0.34125 Eigenvalues --- 0.34248 0.34872 0.34920 0.35441 0.35695 Eigenvalues --- 0.35811 0.36035 0.36197 0.36307 0.36378 Eigenvalues --- 0.36730 0.36853 0.36884 0.37094 0.37543 Eigenvalues --- 0.37837 0.38342 0.39849 0.40496 0.41636 Eigenvalues --- 0.41828 0.42766 0.43251 0.44252 0.45418 Eigenvalues --- 0.45948 0.46202 0.46475 0.47513 0.47722 Eigenvalues --- 0.48935 0.50150 0.50740 0.51631 0.52153 Eigenvalues --- 0.57163 0.59971 1.21994 Angle between quadratic step and forces= 66.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021436 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33713 0.00001 0.00000 0.00004 0.00004 3.33717 R2 3.26251 0.00000 0.00000 0.00000 0.00000 3.26251 R3 2.58369 -0.00001 0.00000 -0.00002 -0.00002 2.58367 R4 2.55212 0.00000 0.00000 0.00000 0.00000 2.55212 R5 2.67275 0.00001 0.00000 0.00004 0.00004 2.67279 R6 1.83945 -0.00001 0.00000 -0.00001 -0.00001 1.83944 R7 2.57009 -0.00000 0.00000 -0.00001 -0.00001 2.57008 R8 2.74805 0.00000 0.00000 0.00001 0.00001 2.74806 R9 2.54834 0.00000 0.00000 0.00001 0.00001 2.54835 R10 2.44466 -0.00001 0.00000 -0.00002 -0.00002 2.44464 R11 2.61106 -0.00000 0.00000 -0.00001 -0.00001 2.61104 R12 2.50433 -0.00000 0.00000 -0.00001 -0.00001 2.50432 R13 2.49919 -0.00000 0.00000 -0.00001 -0.00001 2.49918 R14 2.56553 0.00001 0.00000 0.00002 0.00002 2.56555 R15 2.18439 -0.00000 0.00000 -0.00000 -0.00000 2.18439 R16 2.96291 -0.00000 0.00000 -0.00001 -0.00001 2.96290 R17 2.93477 -0.00001 0.00000 -0.00006 -0.00006 2.93470 R18 2.90824 -0.00000 0.00000 -0.00002 -0.00002 2.90822 R19 2.90361 0.00001 0.00000 0.00005 0.00005 2.90366 R20 2.84832 -0.00000 0.00000 -0.00001 -0.00001 2.84830 R21 2.06429 -0.00000 0.00000 -0.00001 -0.00001 2.06428 R22 2.05989 -0.00000 0.00000 -0.00001 -0.00001 2.05989 R23 2.05475 -0.00000 0.00000 -0.00000 -0.00000 2.05475 R24 2.63352 0.00000 0.00000 0.00001 0.00001 2.63353 R25 2.64126 0.00000 0.00000 0.00001 0.00001 2.64127 R26 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R27 2.06301 -0.00000 0.00000 -0.00000 -0.00000 2.06300 R28 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R29 2.61572 -0.00000 0.00000 -0.00000 -0.00000 2.61571 R30 2.63107 0.00000 0.00000 0.00000 0.00000 2.63107 R31 2.04357 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R32 2.59401 0.00000 0.00000 0.00001 0.00001 2.59402 R33 2.78281 -0.00000 0.00000 -0.00001 -0.00001 2.78280 R34 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61897 R35 2.04338 -0.00000 0.00000 -0.00000 -0.00000 2.04337 R36 2.61717 -0.00000 0.00000 -0.00001 -0.00001 2.61716 R37 2.04483 -0.00000 0.00000 -0.00000 -0.00000 2.04483 R38 2.03929 -0.00000 0.00000 -0.00000 -0.00000 2.03929 R39 2.03759 0.00000 0.00000 0.00000 0.00000 2.03760 R40 2.65287 0.00000 0.00000 0.00001 0.00001 2.65287 R41 2.65278 -0.00000 0.00000 -0.00000 -0.00000 2.65278 R42 2.03916 -0.00000 0.00000 -0.00000 -0.00000 2.03916 R43 2.61932 -0.00000 0.00000 -0.00000 -0.00000 2.61932 R44 2.04704 -0.00000 0.00000 -0.00000 -0.00000 2.04704 R45 2.62159 0.00000 0.00000 0.00000 0.00000 2.62160 R46 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 R47 2.65187 0.00000 0.00000 0.00000 0.00000 2.65188 R48 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R49 2.64971 -0.00000 0.00000 -0.00000 -0.00000 2.64971 R50 2.04677 0.00000 0.00000 -0.00000 -0.00000 2.04677 R51 2.70126 -0.00000 0.00000 -0.00001 -0.00001 2.70126 A1 1.55335 0.00000 0.00000 0.00001 0.00001 1.55336 A2 1.88787 0.00000 0.00000 -0.00001 -0.00001 1.88786 A3 2.09823 0.00001 0.00000 0.00004 0.00004 2.09827 A4 1.90625 -0.00000 0.00000 -0.00000 -0.00000 1.90624 A5 2.27383 -0.00001 0.00000 -0.00004 -0.00004 2.27379 A6 1.96672 0.00001 0.00000 0.00003 0.00003 1.96675 A7 1.79353 0.00000 0.00000 0.00001 0.00001 1.79354 A8 1.79675 -0.00000 0.00000 -0.00001 -0.00001 1.79674 A9 1.87158 0.00000 0.00000 0.00001 0.00001 1.87159 A10 1.89899 0.00000 0.00000 0.00003 0.00003 1.89902 A11 1.93182 -0.00000 0.00000 -0.00001 -0.00001 1.93181 A12 1.92640 -0.00001 0.00000 -0.00004 -0.00004 1.92635 A13 1.90673 0.00000 0.00000 -0.00001 -0.00001 1.90672 A14 1.92762 0.00000 0.00000 0.00002 0.00002 1.92764 A15 1.94279 0.00001 0.00000 0.00003 0.00003 1.94282 A16 1.95408 -0.00001 0.00000 -0.00000 -0.00000 1.95408 A17 1.85668 -0.00000 0.00000 0.00000 0.00000 1.85668 A18 1.92880 -0.00000 0.00000 -0.00002 -0.00002 1.92879 A19 1.90257 -0.00000 0.00000 -0.00002 -0.00002 1.90256 A20 1.87562 0.00000 0.00000 0.00000 0.00000 1.87562 A21 1.94076 0.00000 0.00000 0.00002 0.00002 1.94078 A22 1.89637 -0.00001 0.00000 -0.00003 -0.00003 1.89634 A23 1.88012 0.00000 0.00000 -0.00001 -0.00001 1.88011 A24 1.89174 0.00001 0.00000 0.00009 0.00009 1.89183 A25 1.94708 -0.00001 0.00000 -0.00005 -0.00005 1.94703 A26 1.90704 -0.00000 0.00000 -0.00002 -0.00002 1.90702 A27 2.14637 -0.00000 0.00000 -0.00000 -0.00000 2.14637 A28 2.11025 0.00001 0.00000 0.00002 0.00002 2.11027 A29 2.02655 -0.00000 0.00000 -0.00001 -0.00001 2.02654 A30 1.92047 -0.00001 0.00000 -0.00005 -0.00005 1.92041 A31 1.92919 0.00000 0.00000 0.00002 0.00002 1.92921 A32 1.91808 0.00000 0.00000 0.00001 0.00001 1.91810 A33 1.90217 0.00000 0.00000 0.00002 0.00002 1.90218 A34 1.89906 0.00000 0.00000 -0.00000 -0.00000 1.89905 A35 1.89436 -0.00000 0.00000 0.00001 0.00001 1.89437 A36 1.98061 -0.00001 0.00000 -0.00003 -0.00003 1.98058 A37 2.11022 -0.00000 0.00000 -0.00001 -0.00001 2.11021 A38 2.19230 0.00001 0.00000 0.00004 0.00004 2.19234 A39 2.08243 0.00000 0.00000 0.00001 0.00001 2.08245 A40 2.03581 -0.00000 0.00000 -0.00001 -0.00001 2.03580 A41 2.16494 0.00000 0.00000 -0.00000 -0.00000 2.16494 A42 2.13213 0.00000 0.00000 0.00001 0.00001 2.13214 A43 2.05903 -0.00000 0.00000 -0.00002 -0.00002 2.05902 A44 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 A45 1.99639 -0.00000 0.00000 -0.00001 -0.00001 1.99638 A46 2.07687 -0.00000 0.00000 -0.00000 -0.00000 2.07687 A47 2.20984 0.00000 0.00000 0.00001 0.00001 2.20984 A48 2.04386 0.00000 0.00000 0.00001 0.00001 2.04387 A49 2.11481 -0.00000 0.00000 -0.00000 -0.00000 2.11481 A50 2.12451 -0.00000 0.00000 -0.00001 -0.00001 2.12450 A51 2.06780 0.00000 0.00000 0.00000 0.00000 2.06781 A52 2.12337 -0.00000 0.00000 -0.00002 -0.00002 2.12335 A53 2.09201 0.00000 0.00000 0.00001 0.00001 2.09203 A54 1.92725 0.00000 0.00000 0.00000 0.00000 1.92725 A55 2.14333 0.00000 0.00000 0.00000 0.00000 2.14334 A56 2.21260 -0.00000 0.00000 -0.00001 -0.00001 2.21259 A57 1.92766 -0.00000 0.00000 -0.00001 -0.00001 1.92765 A58 2.10818 -0.00000 0.00000 -0.00003 -0.00003 2.10815 A59 2.24732 0.00001 0.00000 0.00004 0.00004 2.24736 A60 2.06754 -0.00000 0.00000 -0.00000 -0.00000 2.06753 A61 2.08457 0.00000 0.00000 0.00001 0.00001 2.08458 A62 2.13108 -0.00000 0.00000 -0.00001 -0.00001 2.13107 A63 2.12534 0.00000 0.00000 0.00001 0.00001 2.12535 A64 2.08758 -0.00000 0.00000 -0.00001 -0.00001 2.08757 A65 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A66 2.00089 0.00000 0.00000 -0.00000 -0.00000 2.00089 A67 2.12556 -0.00000 0.00000 -0.00001 -0.00001 2.12555 A68 2.15673 0.00000 0.00000 0.00001 0.00001 2.15674 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.09884 0.00000 0.00000 0.00001 0.00001 2.09885 A71 2.07299 -0.00000 0.00000 -0.00001 -0.00001 2.07299 A72 2.10840 0.00000 0.00000 0.00000 0.00000 2.10840 A73 2.07438 0.00000 0.00000 0.00001 0.00001 2.07439 A74 2.10041 -0.00000 0.00000 -0.00001 -0.00001 2.10040 A75 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A76 2.10047 -0.00000 0.00000 -0.00000 -0.00000 2.10047 A77 2.08870 0.00000 0.00000 -0.00000 -0.00000 2.08870 A78 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A79 2.09861 -0.00000 0.00000 -0.00000 -0.00000 2.09861 A80 2.08822 0.00000 0.00000 0.00000 0.00000 2.08822 A81 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A82 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A83 2.10033 -0.00000 0.00000 0.00000 0.00000 2.10033 A84 3.14028 -0.00000 0.00000 -0.00002 -0.00002 3.14026 A85 3.14111 -0.00001 0.00000 -0.00019 -0.00019 3.14092 D1 0.00787 -0.00000 0.00000 -0.00004 -0.00004 0.00783 D2 -3.12279 -0.00000 0.00000 -0.00003 -0.00003 -3.12282 D3 -0.00808 0.00000 0.00000 0.00003 0.00003 -0.00805 D4 3.12581 -0.00000 0.00000 -0.00003 -0.00003 3.12577 D5 -2.79046 0.00000 0.00000 0.00001 0.00001 -2.79045 D6 -0.70677 -0.00000 0.00000 -0.00002 -0.00002 -0.70679 D7 1.41437 0.00000 0.00000 0.00002 0.00002 1.41439 D8 3.05658 -0.00000 0.00000 -0.00012 -0.00012 3.05646 D9 0.01042 -0.00000 0.00000 -0.00001 -0.00001 0.01041 D10 -1.03893 -0.00000 0.00000 0.00005 0.00005 -1.03888 D11 1.04171 0.00000 0.00000 0.00016 0.00016 1.04186 D12 3.10573 0.00000 0.00000 0.00011 0.00011 3.10584 D13 1.98445 -0.00000 0.00000 -0.00007 -0.00007 1.98437 D14 -2.21810 0.00000 0.00000 0.00003 0.00003 -2.21807 D15 -0.15407 -0.00000 0.00000 -0.00001 -0.00001 -0.15409 D16 -0.01541 -0.00000 0.00000 -0.00002 -0.00002 -0.01542 D17 3.12957 0.00000 0.00000 -0.00002 -0.00002 3.12955 D18 -3.04886 0.00000 0.00000 0.00010 0.00010 -3.04877 D19 0.09611 0.00000 0.00000 0.00010 0.00010 0.09621 D20 -0.00534 0.00000 0.00000 0.00004 0.00004 -0.00530 D21 3.12472 0.00000 0.00000 0.00003 0.00003 3.12475 D22 -0.00114 -0.00000 0.00000 -0.00002 -0.00002 -0.00116 D23 -3.12948 -0.00000 0.00000 -0.00004 -0.00004 -3.12952 D24 -0.00240 0.00000 0.00000 0.00004 0.00004 -0.00236 D25 3.13373 -0.00000 0.00000 -0.00002 -0.00002 3.13371 D26 0.01295 0.00000 0.00000 0.00004 0.00004 0.01299 D27 -3.13219 0.00000 0.00000 0.00004 0.00004 -3.13216 D28 -0.00649 -0.00000 0.00000 -0.00005 -0.00005 -0.00654 D29 3.14067 0.00000 0.00000 0.00001 0.00001 3.14068 D30 -0.88506 0.00000 0.00000 0.00016 0.00016 -0.88490 D31 1.28360 0.00000 0.00000 0.00016 0.00016 1.28376 D32 -2.95550 0.00000 0.00000 0.00016 0.00016 -2.95533 D33 -2.95106 0.00000 0.00000 0.00014 0.00014 -2.95092 D34 -0.78240 0.00000 0.00000 0.00014 0.00014 -0.78226 D35 1.26169 -0.00000 0.00000 0.00015 0.00015 1.26183 D36 1.20938 0.00000 0.00000 0.00015 0.00015 1.20953 D37 -2.90514 0.00000 0.00000 0.00015 0.00015 -2.90499 D38 -0.86106 0.00000 0.00000 0.00016 0.00016 -0.86090 D39 1.22148 0.00000 0.00000 -0.00001 -0.00001 1.22148 D40 -0.86191 0.00000 0.00000 -0.00005 -0.00005 -0.86196 D41 -2.96233 0.00000 0.00000 -0.00005 -0.00005 -2.96237 D42 -3.01254 0.00000 0.00000 -0.00001 -0.00001 -3.01255 D43 1.18724 0.00000 0.00000 -0.00005 -0.00005 1.18720 D44 -0.91317 0.00000 0.00000 -0.00005 -0.00005 -0.91322 D45 -0.90222 -0.00000 0.00000 -0.00003 -0.00003 -0.90225 D46 -2.98562 -0.00000 0.00000 -0.00007 -0.00007 -2.98569 D47 1.19715 -0.00000 0.00000 -0.00007 -0.00007 1.19708 D48 -3.06107 -0.00000 0.00000 -0.00005 -0.00005 -3.06112 D49 0.08603 -0.00000 0.00000 -0.00002 -0.00002 0.08601 D50 1.16513 -0.00000 0.00000 -0.00005 -0.00005 1.16508 D51 -1.97096 -0.00000 0.00000 -0.00002 -0.00002 -1.97098 D52 -0.95688 0.00000 0.00000 -0.00000 -0.00000 -0.95688 D53 2.19022 0.00000 0.00000 0.00003 0.00003 2.19025 D54 1.11696 -0.00000 0.00000 -0.00001 -0.00001 1.11696 D55 -0.98482 -0.00000 0.00000 -0.00001 -0.00001 -0.98482 D56 -3.07535 -0.00000 0.00000 -0.00003 -0.00003 -3.07539 D57 -1.06590 0.00000 0.00000 -0.00002 -0.00002 -1.06592 D58 3.11550 0.00000 0.00000 -0.00001 -0.00001 3.11549 D59 1.02496 -0.00000 0.00000 -0.00004 -0.00004 1.02492 D60 -3.12352 0.00000 0.00000 -0.00000 -0.00000 -3.12352 D61 1.05789 0.00000 0.00000 0.00000 0.00000 1.05789 D62 -1.03265 -0.00000 0.00000 -0.00003 -0.00003 -1.03268 D63 1.84936 -0.00000 0.00000 0.00012 0.00012 1.84948 D64 -1.27990 -0.00000 0.00000 0.00013 0.00013 -1.27977 D65 -2.25738 0.00000 0.00000 0.00014 0.00014 -2.25724 D66 0.89654 0.00000 0.00000 0.00015 0.00015 0.89670 D67 -0.18331 -0.00000 0.00000 0.00011 0.00011 -0.18320 D68 2.97061 0.00000 0.00000 0.00013 0.00013 2.97074 D69 0.00465 -0.00000 0.00000 0.00002 0.00002 0.00466 D70 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D71 3.14098 -0.00000 0.00000 -0.00001 -0.00001 3.14096 D72 -0.00530 0.00000 0.00000 0.00001 0.00001 -0.00529 D73 3.14053 -0.00000 0.00000 -0.00002 -0.00002 3.14051 D74 0.00691 -0.00000 0.00000 -0.00003 -0.00003 0.00687 D75 0.00408 0.00000 0.00000 0.00000 0.00000 0.00409 D76 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D77 3.13969 0.00000 0.00000 0.00001 0.00001 3.13971 D78 0.00046 0.00000 0.00000 0.00002 0.00002 0.00047 D79 0.00267 -0.00000 0.00000 -0.00001 -0.00001 0.00266 D80 -3.13657 -0.00000 0.00000 0.00000 0.00000 -3.13657 D81 -0.00043 -0.00000 0.00000 -0.00001 -0.00001 -0.00044 D82 3.14108 -0.00000 0.00000 -0.00001 -0.00001 3.14106 D83 3.13304 -0.00000 0.00000 -0.00000 -0.00000 3.13304 D84 -0.00863 0.00000 0.00000 -0.00001 -0.00001 -0.00864 D85 0.00708 -0.00000 0.00000 -0.00002 -0.00002 0.00707 D86 -3.12602 0.00000 0.00000 0.00005 0.00005 -3.12596 D87 3.13424 -0.00000 0.00000 0.00001 0.00001 3.13425 D88 0.00114 0.00000 0.00000 0.00008 0.00008 0.00122 D89 -2.94968 -0.00000 0.00000 -0.00017 -0.00017 -2.94985 D90 0.19536 -0.00000 0.00000 -0.00016 -0.00016 0.19520 D91 0.20694 -0.00000 0.00000 -0.00020 -0.00020 0.20674 D92 -2.93120 -0.00000 0.00000 -0.00019 -0.00019 -2.93139 D93 -3.14100 -0.00000 0.00000 -0.00002 -0.00002 -3.14102 D94 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D95 -0.00177 -0.00000 0.00000 -0.00003 -0.00003 -0.00180 D96 3.14063 0.00000 0.00000 -0.00001 -0.00001 3.14062 D97 3.13995 0.00000 0.00000 0.00003 0.00003 3.13998 D98 -0.00246 0.00000 0.00000 0.00001 0.00001 -0.00245 D99 -0.00156 0.00000 0.00000 0.00003 0.00003 -0.00153 D100 3.13921 0.00000 0.00000 0.00001 0.00001 3.13922 D101 -3.12875 0.00000 0.00000 -0.00001 -0.00001 -3.12876 D102 0.02727 0.00000 0.00000 -0.00001 -0.00001 0.02726 D103 0.00942 -0.00000 0.00000 -0.00002 -0.00002 0.00940 D104 -3.11774 -0.00000 0.00000 -0.00002 -0.00002 -3.11776 D105 3.12991 -0.00000 0.00000 0.00001 0.00001 3.12992 D106 -0.01050 0.00000 0.00000 0.00001 0.00001 -0.01049 D107 -0.00834 0.00000 0.00000 0.00002 0.00002 -0.00832 D108 3.13443 0.00000 0.00000 0.00003 0.00003 3.13446 D109 -0.00423 -0.00000 0.00000 0.00000 0.00000 -0.00423 D110 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13860 D111 3.12314 -0.00000 0.00000 0.00000 0.00000 3.12315 D112 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D113 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00209 D114 -3.13854 -0.00000 0.00000 -0.00001 -0.00001 -3.13855 D115 -3.14069 0.00000 0.00000 -0.00001 -0.00001 -3.14070 D116 0.00186 -0.00000 0.00000 -0.00001 -0.00001 0.00184 D117 -0.00219 0.00000 0.00000 0.00001 0.00001 -0.00217 D118 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14092 D119 3.13224 0.00000 0.00000 0.00001 0.00001 3.13225 D120 -0.00651 0.00000 0.00000 0.00001 0.00001 -0.00650 D121 0.00325 -0.00000 0.00000 -0.00001 -0.00001 0.00323 D122 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D123 -3.13930 -0.00000 0.00000 -0.00001 -0.00001 -3.13931 D124 -0.00056 -0.00000 0.00000 -0.00001 -0.00001 -0.00057 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000863 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.258578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7659 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7264 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3672 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4144 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9734 -DE/DX = 0.0 ! ! R7 R(5,7) 1.36 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4542 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3485 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2937 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3817 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3252 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3225 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3576 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1559 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5679 -DE/DX = 0.0 ! ! R17 R(10,12) 1.553 -DE/DX = 0.0 ! ! R18 R(10,13) 1.539 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5365 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0924 -DE/DX = 0.0 ! ! R22 R(12,33) 1.09 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0873 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3936 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3977 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0887 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0917 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0919 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3842 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3923 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0814 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3727 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4726 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3859 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0813 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3849 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0821 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0791 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0782 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4038 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0791 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3861 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0832 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3873 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0821 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.083 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4022 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0831 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4294 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.0006 -DE/DX = 0.0 ! ! A2 A(10,4,38) 108.167 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2198 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2198 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2809 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.6849 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7617 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.9461 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2337 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.8042 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.685 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.3744 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2474 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4443 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3135 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.9605 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3799 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5123 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.0095 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4651 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.1976 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6537 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.723 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3887 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.5595 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2654 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.978 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9085 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1128 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.0346 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5345 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8981 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9862 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.808 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.539 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.4806 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9067 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6094 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3146 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.643 -DE/DX = 0.0 ! ! A41 A(13,16,19) 124.0419 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1619 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9739 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8626 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.3848 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.996 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6143 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1046 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.1698 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7255 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4765 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.66 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.8635 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4231 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8039 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7727 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4465 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7898 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.7619 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4611 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4372 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1017 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7731 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6094 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6172 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.6424 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.7854 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5714 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9665 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2546 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7738 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8022 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8532 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3445 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9769 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3481 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.6736 -DE/DX = 0.0 ! ! A78 A(27,29,30) 120.1124 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2416 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.646 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5225 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1372 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.3401 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9249 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9724 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4512 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -178.9225 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.4627 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0955 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.8815 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.495 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.0375 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 175.1293 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.597 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.5264 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 59.6854 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.9454 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.7004 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.0878 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -8.8278 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.8828 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.311 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -174.6869 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 5.5069 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3058 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0333 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) -0.0653 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.3061 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1377 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.5497 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.742 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4614 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.3718 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.9471 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -50.7102 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 73.5451 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -169.3375 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -169.0834 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -44.8282 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 72.2893 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 69.2924 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -166.4524 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -49.3349 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 69.9859 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -49.3841 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.7289 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -172.6061 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.0239 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -52.321 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -51.6933 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -171.0633 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.5918 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.3861 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.9294 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.7568 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.9276 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.8251 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 125.4905 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9974 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.4258 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.2049 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.0718 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5051 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.726 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9645 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6124 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.1667 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.9605 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.3329 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -129.3385 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 51.3681 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.5031 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 170.2035 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.2662 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -180.0019 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.9647 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.3034 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9391 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3957 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2339 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3095 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8912 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.0261 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1527 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7124 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0248 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9705 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5102 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4945 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.4058 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1075 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.5785 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0652 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.0044 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 11.1933 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.857 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -167.9453 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9659 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0803 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1015 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9447 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9058 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1409 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0896 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8638 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.2644 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.5623 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5398 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6335 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.3308 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.6017 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4777 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.5898 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2425 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8289 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9428 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6436 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.12 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8252 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) -179.9485 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.1063 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.1254 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9623 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.4638 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3731 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.186 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9774 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.8684 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.235170D+01 0.597742D+01 0.199385D+02 x -0.161981D+01 -0.411715D+01 -0.137333D+02 y -0.100777D+01 -0.256149D+01 -0.854422D+01 z 0.137517D+01 0.349533D+01 0.116592D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.320385D+03 0.474762D+02 0.528244D+02 aniso 0.212851D+03 0.315413D+02 0.350945D+02 xx 0.447341D+03 0.662890D+02 0.737565D+02 yx 0.253644D+02 0.375862D+01 0.418203D+01 yy 0.227482D+03 0.337093D+02 0.375067D+02 zx -0.226837D+02 -0.336137D+01 -0.374003D+01 zy -0.314624D+02 -0.466225D+01 -0.518745D+01 zz 0.286334D+03 0.424303D+02 0.472100D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.89093563 -0.88436754 3.25959101 9 -2.01389876 1.00856858 7.38841696 9 -10.71032721 -0.32627370 8.49554471 8 -2.91285323 -0.32314052 -0.54781280 7 -2.56770642 4.71077326 1.90427468 7 2.74144324 -2.16106479 -0.90736739 7 -3.91537532 4.94845866 -0.27119033 7 -5.13584037 7.89791148 2.56123377 7 9.02557874 -2.82862855 -13.84717730 6 -2.16395383 0.03892155 1.99219425 6 -0.30903845 -2.16574583 2.68324411 6 -0.80168696 2.62863741 2.21680922 6 -4.46707736 -0.05456283 3.76553655 6 -1.43747065 -4.75022798 1.99183992 6 2.24311186 -1.83238216 1.46328535 6 -4.30582374 0.42035158 6.35085386 6 -6.86928352 -0.64471675 2.83957810 6 5.24118618 -1.67868787 -1.48720195 6 -6.34844313 0.34780729 7.98315684 6 -8.98572490 -0.74544713 4.39941039 6 -3.34504230 6.47597737 3.56975376 6 6.68936716 -0.95152401 0.53835803 6 -8.68139176 -0.24237341 6.94968280 6 6.08971853 -1.94386955 -4.12418530 6 -5.42347602 6.88619890 0.22121944 6 8.66130159 -1.90530687 -4.77470841 6 4.29482161 -2.23643192 -6.05550560 6 9.42360933 -2.12905015 -7.27064237 6 5.04091761 -2.46404848 -8.55835864 6 7.61393485 -2.40858241 -9.18881089 6 8.39293435 -2.64140040 -11.76481068 1 -0.03499714 -2.07681742 4.72732666 1 0.62264833 2.74446847 0.73323248 1 0.10629364 2.84793190 4.04696319 1 -1.69181756 -4.88608471 -0.04528529 1 -3.26348237 -5.01297903 2.91522160 1 -0.16893105 -6.25732959 2.60582381 1 -3.54164500 1.28000724 -1.19442661 1 -7.05584614 -1.04479173 0.84425313 1 -6.12425227 0.74025475 9.97592054 1 -10.83878534 -1.20315413 3.66592823 1 -2.56210752 6.64638822 5.44503204 1 8.66379438 -0.44986399 0.58036284 1 -6.75638695 7.58645272 -1.15397389 1 10.09046554 -1.72412213 -3.32039356 1 2.31107756 -2.27988318 -5.56077990 1 11.41291568 -2.10215301 -7.75063579 1 3.64115244 -2.68369868 -10.03540477 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.235170D+01 0.597742D+01 0.199385D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.235170D+01 0.597742D+01 0.199385D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.320385D+03 0.474762D+02 0.528244D+02 aniso 0.212851D+03 0.315413D+02 0.350945D+02 xx 0.342887D+03 0.508107D+02 0.565345D+02 yx -0.152767D+02 -0.226377D+01 -0.251878D+01 yy 0.217343D+03 0.322069D+02 0.358350D+02 zx -0.725770D+02 -0.107548D+02 -0.119663D+02 zy 0.282083D+02 0.418004D+01 0.465092D+01 zz 0.400926D+03 0.594110D+02 0.661037D+02 ---------------------------------------------------------------------- Test job not archived. 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-311++G(d,p)\C22H17F2N 5O1S1\JACOL\25-Jul-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check Te st GenChk RB3LYP/6-311++G(d,p) Freq\\gaussian input\\0,1\S,0.712439008 7,-1.634978972,2.5907920462\F,-3.5390705877,-1.0050964539,1.7809377289 \F,-7.0353252059,-1.0235523004,-1.3489214885\O,-0.848446955,0.26013356 46,-1.3044948998\N,-2.110381916,2.0252176731,0.7216090151\N,1.56013542 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THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 1 days 1 hours 44 minutes 29.8 seconds. Elapsed time: 0 days 6 hours 27 minutes 22.2 seconds. File lengths (MBytes): RWF= 2648 Int= 0 D2E= 0 Chk= 56 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 25 10:09:15 2023.