Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-70887.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= 70889. 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 13-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=methanol) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=3,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=3,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-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 0.73544 -1.50277 2.59342 F -3.55484 -0.97353 1.74944 F -6.96354 -0.98805 -1.46795 O -0.81169 0.34921 -1.23332 N -2.20516 1.99851 0.82939 N 1.58724 -1.04206 0.20803 N -1.99167 2.77073 -0.26984 N -3.86554 3.43902 0.82627 N 8.75047 0.68107 -1.71603 C -1.51753 -0.16621 -0.12885 C -0.85061 -1.52719 0.23703 C -1.38858 0.82438 1.05073 C -2.988 -0.39623 -0.48189 C -0.75654 -2.43132 -0.98711 C 0.50315 -1.34164 0.85681 C -3.93961 -0.78844 0.45859 C -3.44828 -0.21471 -1.78771 C 2.67097 -0.91427 1.04697 C -5.27685 -0.99268 0.16264 C -4.77949 -0.41006 -2.13864 C -3.331 2.40356 1.45048 C 2.39237 -1.1253 2.37848 C -5.67489 -0.79619 -1.15229 C 3.97587 -0.57669 0.47562 C -3.01576 3.6152 -0.2133 C 5.13119 -0.49803 1.26809 C 4.08582 -0.32217 -0.89985 C 6.35623 -0.17546 0.71162 C 5.3075 0.0009 -1.46618 C 6.45693 0.07796 -0.66559 C 7.71679 0.40938 -1.24312 H -1.50153 -1.99045 0.98875 H -0.34078 1.12922 1.13216 H -1.70152 0.37956 1.99682 H -0.09845 -1.98168 -1.73163 H -1.74236 -2.58038 -1.43541 H -0.35157 -3.40772 -0.71183 H -1.03399 1.29546 -1.2957 H -2.72247 0.08194 -2.53765 H -5.98032 -1.29121 0.92971 H -5.12731 -0.26737 -3.15509 H -3.7055 1.91955 2.34255 H 3.06325 -1.08595 3.22494 H -3.14084 4.39241 -0.95398 H 5.07366 -0.69651 2.33462 H 3.1911 -0.38196 -1.51038 H 7.2449 -0.11813 1.33168 H 5.38493 0.19708 -2.53075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7595 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3596 estimate D2E/DX2 ! ! R4 R(3,23) 1.3405 estimate D2E/DX2 ! ! R5 R(4,10) 1.4084 estimate D2E/DX2 ! ! R6 R(4,38) 0.974 estimate D2E/DX2 ! ! R7 R(5,7) 1.3602 estimate D2E/DX2 ! ! R8 R(5,12) 1.4472 estimate D2E/DX2 ! ! R9 R(5,21) 1.3481 estimate D2E/DX2 ! ! R10 R(6,15) 1.2984 estimate D2E/DX2 ! ! R11 R(6,18) 1.3765 estimate D2E/DX2 ! ! R12 R(7,25) 1.3286 estimate D2E/DX2 ! ! R13 R(8,21) 1.3219 estimate D2E/DX2 ! ! R14 R(8,25) 1.3542 estimate D2E/DX2 ! ! R15 R(9,31) 1.1687 estimate D2E/DX2 ! ! R16 R(10,11) 1.5591 estimate D2E/DX2 ! ! R17 R(10,12) 1.5457 estimate D2E/DX2 ! ! R18 R(10,13) 1.5297 estimate D2E/DX2 ! ! R19 R(11,14) 1.5247 estimate D2E/DX2 ! ! R20 R(11,15) 1.5004 estimate D2E/DX2 ! ! R21 R(11,32) 1.097 estimate D2E/DX2 ! ! R22 R(12,33) 1.0943 estimate D2E/DX2 ! ! R23 R(12,34) 1.0913 estimate D2E/DX2 ! ! R24 R(13,16) 1.3942 estimate D2E/DX2 ! ! R25 R(13,17) 1.3964 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0932 estimate D2E/DX2 ! ! R28 R(14,37) 1.0923 estimate D2E/DX2 ! ! R29 R(16,19) 1.3847 estimate D2E/DX2 ! ! R30 R(17,20) 1.3905 estimate D2E/DX2 ! ! R31 R(17,39) 1.085 estimate D2E/DX2 ! ! R32 R(18,22) 1.3766 estimate D2E/DX2 ! ! R33 R(18,24) 1.464 estimate D2E/DX2 ! ! R34 R(19,23) 1.3878 estimate D2E/DX2 ! ! R35 R(19,40) 1.0828 estimate D2E/DX2 ! ! R36 R(20,23) 1.387 estimate D2E/DX2 ! ! R37 R(20,41) 1.0837 estimate D2E/DX2 ! ! R38 R(21,42) 1.0818 estimate D2E/DX2 ! ! R39 R(22,43) 1.0808 estimate D2E/DX2 ! ! R40 R(24,26) 1.4032 estimate D2E/DX2 ! ! R41 R(24,27) 1.4031 estimate D2E/DX2 ! ! R42 R(25,44) 1.0809 estimate D2E/DX2 ! ! R43 R(26,28) 1.3836 estimate D2E/DX2 ! ! R44 R(26,45) 1.0864 estimate D2E/DX2 ! ! R45 R(27,29) 1.3848 estimate D2E/DX2 ! ! R46 R(27,46) 1.0848 estimate D2E/DX2 ! ! R47 R(28,30) 1.4039 estimate D2E/DX2 ! ! R48 R(28,47) 1.0851 estimate D2E/DX2 ! ! R49 R(29,30) 1.4029 estimate D2E/DX2 ! ! R50 R(29,48) 1.0853 estimate D2E/DX2 ! ! R51 R(30,31) 1.425 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0642 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9391 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7116 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4401 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1305 estimate D2E/DX2 ! ! A6 A(15,6,18) 111.9775 estimate D2E/DX2 ! ! A7 A(5,7,25) 101.8578 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.1603 estimate D2E/DX2 ! ! A9 A(4,10,11) 106.8035 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.7897 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.8428 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.1595 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.5173 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.6524 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.83 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.0195 estimate D2E/DX2 ! ! A17 A(10,11,32) 105.9992 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.4448 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.6549 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.7306 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8634 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.0048 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5471 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.373 estimate D2E/DX2 ! ! A25 A(10,12,34) 112.1138 estimate D2E/DX2 ! ! A26 A(33,12,34) 108.8825 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8704 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.873 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2563 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.9266 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.7604 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.5238 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.6871 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.4721 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4091 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8336 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.0306 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.1314 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.0501 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.1369 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8097 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2295 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4773 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.2917 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5792 estimate D2E/DX2 ! ! A46 A(6,18,24) 119.0344 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.3864 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2958 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1082 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5959 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5341 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7003 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7655 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.8237 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.3163 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.8587 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.5434 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.676 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.779 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.59 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.536 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.874 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7632 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.6209 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.6159 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.7009 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.1372 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.1596 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9913 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.0398 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9682 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8209 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.4941 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6849 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.0075 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.5031 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.4893 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1499 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4166 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.4335 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4145 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1964 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.389 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9573 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 180.0044 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.4194 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8537 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.4046 estimate D2E/DX2 ! ! D4 D(15,1,22,43) -179.9772 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.1501 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -44.2676 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 77.6143 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 172.271 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0193 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.1401 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 60.0714 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 177.9693 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 110.048 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -130.7405 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -12.8426 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.4244 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.9681 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -171.4753 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 8.9172 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3061 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.9324 estimate D2E/DX2 ! ! D22 D(15,6,18,22) -0.0174 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.9488 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3334 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.1358 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.1217 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2928 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4785 estimate D2E/DX2 ! ! D29 D(21,8,25,44) -179.9357 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -52.3688 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.4803 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -171.2809 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -170.3568 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -46.5077 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.7311 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 67.7222 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.4287 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -51.1899 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 73.6674 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -45.9233 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -166.1252 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -169.5762 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 70.8331 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -49.3688 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -48.3302 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -167.9209 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 71.8772 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.1505 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.6343 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 68.2596 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -111.9556 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -53.3654 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 126.4194 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.1479 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.9772 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.1445 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.5982 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 179.2767 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 59.1094 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -179.1706 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.7043 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.4629 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 102.7086 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -76.4785 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -133.2269 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 47.586 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -13.4874 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 167.3255 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.195 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.5138 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.5991 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2803 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.7081 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.7365 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0904 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.465 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.5906 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.2651 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2598 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5959 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1041 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9571 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.6474 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4138 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.3339 estimate D2E/DX2 ! ! D86 D(6,18,22,43) 179.8624 estimate D2E/DX2 ! ! D87 D(24,18,22,1) -179.7406 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.212 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -176.7555 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 3.2867 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 3.3219 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -176.6358 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.933 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.0449 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.212 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.81 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8936 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1286 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0464 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.9314 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.895 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.4115 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.0632 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.6304 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.9226 estimate D2E/DX2 ! ! D106 D(18,24,27,46) 0.056 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.0365 estimate D2E/DX2 ! ! D108 D(26,24,27,46) -179.903 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.0498 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9178 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.647 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.221 estimate D2E/DX2 ! ! D113 D(24,27,29,30) -0.0031 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.9635 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8605 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0999 estimate D2E/DX2 ! ! D117 D(26,28,30,29) 0.009 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9455 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.8783 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.0762 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0172 estimate D2E/DX2 ! ! D122 D(27,29,30,31) 179.9717 estimate D2E/DX2 ! ! D123 D(48,29,30,28) 179.978 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0676 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.735437 -1.502767 2.593423 2 9 0 -3.554844 -0.973530 1.749444 3 9 0 -6.963536 -0.988048 -1.467946 4 8 0 -0.811691 0.349206 -1.233319 5 7 0 -2.205158 1.998514 0.829386 6 7 0 1.587236 -1.042058 0.208030 7 7 0 -1.991666 2.770734 -0.269836 8 7 0 -3.865535 3.439025 0.826272 9 7 0 8.750474 0.681073 -1.716028 10 6 0 -1.517532 -0.166205 -0.128851 11 6 0 -0.850610 -1.527192 0.237031 12 6 0 -1.388575 0.824378 1.050729 13 6 0 -2.988003 -0.396234 -0.481891 14 6 0 -0.756539 -2.431319 -0.987106 15 6 0 0.503154 -1.341635 0.856811 16 6 0 -3.939606 -0.788441 0.458591 17 6 0 -3.448278 -0.214712 -1.787705 18 6 0 2.670967 -0.914267 1.046966 19 6 0 -5.276850 -0.992679 0.162635 20 6 0 -4.779491 -0.410060 -2.138641 21 6 0 -3.331000 2.403561 1.450478 22 6 0 2.392372 -1.125303 2.378477 23 6 0 -5.674888 -0.796187 -1.152289 24 6 0 3.975867 -0.576685 0.475621 25 6 0 -3.015759 3.615201 -0.213304 26 6 0 5.131190 -0.498026 1.268091 27 6 0 4.085822 -0.322165 -0.899848 28 6 0 6.356225 -0.175455 0.711618 29 6 0 5.307505 0.000897 -1.466175 30 6 0 6.456929 0.077956 -0.665585 31 6 0 7.716786 0.409382 -1.243120 32 1 0 -1.501529 -1.990452 0.988746 33 1 0 -0.340776 1.129224 1.132161 34 1 0 -1.701523 0.379557 1.996821 35 1 0 -0.098449 -1.981682 -1.731625 36 1 0 -1.742363 -2.580379 -1.435411 37 1 0 -0.351570 -3.407723 -0.711828 38 1 0 -1.033995 1.295456 -1.295699 39 1 0 -2.722468 0.081944 -2.537647 40 1 0 -5.980317 -1.291208 0.929714 41 1 0 -5.127312 -0.267368 -3.155089 42 1 0 -3.705500 1.919545 2.342547 43 1 0 3.063253 -1.085947 3.224941 44 1 0 -3.140841 4.392413 -0.953984 45 1 0 5.073657 -0.696508 2.334617 46 1 0 3.191101 -0.381959 -1.510383 47 1 0 7.244895 -0.118132 1.331683 48 1 0 5.384932 0.197079 -2.530745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.404419 0.000000 3 F 8.719738 4.687322 0.000000 4 O 4.524087 4.262792 6.299881 0.000000 5 N 4.900805 3.391343 6.069551 2.986088 0.000000 6 N 2.574474 5.368579 8.713640 3.125372 4.900348 7 N 5.822212 4.532166 6.346921 2.860846 1.360217 8 N 6.979475 4.518785 5.870266 4.807792 2.198166 9 N 9.358490 12.890619 15.804354 9.580091 11.324339 10 C 3.777968 2.886244 5.668118 1.408442 2.465169 11 C 2.840550 3.147510 6.369104 2.384180 3.823125 12 C 3.508124 2.900586 6.380345 2.403218 1.447203 13 C 4.954390 2.373486 4.138528 2.420053 2.840266 14 C 3.988532 4.176645 6.390700 2.791949 5.002156 15 C 1.759472 4.171288 7.828217 2.992725 4.300268 16 C 5.188815 1.359633 3.591036 3.733718 3.303470 17 C 6.193290 3.619197 3.613493 2.752624 3.645940 18 C 2.546397 6.265597 9.957604 4.350284 5.684033 19 C 6.505115 2.341716 2.346002 4.866928 4.339019 20 C 7.348528 4.115151 2.356683 4.139992 4.608427 21 C 5.753402 3.397680 5.763291 4.215455 1.348087 22 C 1.712926 5.982315 10.116661 5.048293 5.770199 23 C 7.458008 3.598068 1.340546 4.996917 4.876107 24 C 3.980339 7.647988 11.118328 5.167055 6.705361 25 C 6.938500 5.019905 6.192655 4.070021 2.087571 26 C 4.699857 8.712347 12.410013 6.503283 7.761905 27 C 4.982152 8.113125 11.083973 4.954551 6.924755 28 C 6.074225 9.997164 13.521348 7.445607 8.833872 29 C 6.296439 9.477919 12.310827 6.133523 8.105565 30 C 6.771653 10.352468 13.486624 7.295803 8.997513 31 C 8.192351 11.743829 14.748397 8.528695 10.259902 32 H 2.795862 2.414310 6.072369 3.299613 4.053682 33 H 3.197014 3.890096 7.423230 2.534893 2.079245 34 H 3.136535 2.307994 6.446994 3.350601 2.058537 35 H 4.430662 5.008081 6.941632 2.487983 5.180633 36 H 4.851004 4.001294 5.458683 3.080497 5.129303 37 H 3.966753 4.716367 7.081288 3.820756 5.919335 38 H 5.107466 4.558056 6.356376 0.974012 2.526242 39 H 6.387198 4.492886 4.502866 2.328899 3.908678 40 H 6.921997 2.579883 2.609099 5.838182 5.008409 41 H 8.303218 5.198631 2.595679 4.764236 5.435922 42 H 5.612226 2.957085 5.795580 4.860752 2.132350 43 H 2.447709 6.781514 11.071101 6.078728 6.558105 44 H 7.897010 6.022729 6.620160 4.674451 3.128364 45 H 4.420089 8.652757 12.626896 6.961394 7.906327 46 H 4.911998 7.515597 10.172797 4.078445 6.345138 47 H 6.773643 10.841614 14.507729 8.467952 9.697216 48 H 7.124912 9.980478 12.450652 6.332819 8.493828 6 7 8 9 10 6 N 0.000000 7 N 5.251122 0.000000 8 N 7.084846 2.271442 0.000000 9 N 7.614667 11.038647 13.161811 0.000000 10 C 3.243484 2.978303 4.407160 10.424440 0.000000 11 C 2.485818 4.475611 5.839545 10.043490 1.559147 12 C 3.612364 2.428150 3.608613 10.510747 1.545734 13 C 4.671819 3.326761 4.146151 11.852237 1.529652 14 C 2.975177 5.394569 6.885865 10.030035 2.538987 15 C 1.298421 4.940146 6.476194 8.872944 2.536994 16 C 5.538329 4.122233 4.244072 12.958648 2.568795 17 C 5.479403 3.652196 4.511848 12.231808 2.545963 18 C 1.376451 6.087146 7.856571 6.865832 4.414257 19 C 6.864414 5.014254 4.698109 14.251198 3.860116 20 C 6.814800 4.624051 4.943833 13.580469 3.839153 21 C 6.132293 2.210907 1.321948 12.607765 3.519466 22 C 2.316466 6.435251 7.899610 7.775180 4.742775 23 C 7.392521 5.202670 5.012533 14.511760 4.327576 24 C 2.448211 6.882759 8.816829 5.402051 5.541779 25 C 6.561642 1.328566 1.354207 12.219310 4.068273 26 C 3.738892 7.986557 9.830393 4.836782 6.801989 27 C 2.826406 6.848270 8.963823 4.840621 5.658298 28 C 4.873177 8.906771 10.842601 3.515613 7.918492 29 C 4.210834 7.898172 10.060850 3.518395 6.956830 30 C 5.072627 8.876172 10.957905 2.593748 7.996232 31 C 6.464047 10.038790 12.149538 1.168747 9.319095 32 H 3.324069 4.949056 5.924031 10.934186 2.139429 33 H 3.047247 2.717644 4.225243 9.537497 2.157091 34 H 4.004585 3.307513 3.926000 11.095963 2.202315 35 H 2.736181 5.320391 7.079395 9.240884 2.806891 36 H 4.019149 5.482256 6.771728 10.991608 2.754248 37 H 3.193975 6.407699 7.848035 10.028653 3.493819 38 H 3.820474 2.036166 4.137060 9.812746 1.931785 39 H 5.232177 3.592580 4.888000 11.517917 2.704764 40 H 7.605969 5.817872 5.182481 15.095895 4.722567 41 H 7.549561 5.233261 5.583965 13.984398 4.711567 42 H 6.429643 3.238255 2.152561 13.158918 3.904531 43 H 3.358914 7.255319 8.616095 7.738218 5.751299 44 H 7.296469 2.102024 2.145563 12.480310 4.908867 45 H 4.098403 8.289978 9.964281 5.641315 7.056463 46 H 2.441528 6.191890 8.357989 5.663829 4.911864 47 H 5.841690 9.809407 11.676920 3.491996 8.883445 48 H 4.843433 8.133241 10.361029 3.496411 7.317450 11 12 13 14 15 11 C 0.000000 12 C 2.545858 0.000000 13 C 2.522769 2.529227 0.000000 14 C 1.524732 3.892532 3.062065 0.000000 15 C 1.500412 2.882335 3.856693 2.484807 0.000000 16 C 3.183824 3.075642 1.394231 3.862771 4.494744 17 C 3.545425 3.657703 1.396407 3.577676 4.886434 18 C 3.665130 4.416195 5.884701 4.264586 2.217705 19 C 4.459018 4.382818 2.451526 4.881066 5.831989 20 C 4.725242 4.816039 2.440172 4.647113 6.143851 21 C 4.803708 2.535080 3.419144 5.995476 5.392557 22 C 3.906947 4.456426 6.136911 4.790456 2.435449 23 C 5.073287 5.084486 2.797990 5.185663 6.519371 24 C 4.924964 5.574134 7.031705 5.289131 3.576337 25 C 5.597756 3.469034 4.020512 6.501019 6.172367 26 C 6.156639 6.656075 8.306268 6.594611 4.722239 27 C 5.207009 5.923541 7.086549 5.282481 4.118335 28 C 7.347850 7.816431 9.422728 7.652842 5.969882 29 C 6.569501 7.200723 8.363132 6.551169 5.502767 30 C 7.536003 8.065656 9.458612 7.644211 6.307168 31 C 8.907381 9.399019 10.762016 8.940490 7.714419 32 H 1.096987 2.817777 2.629431 2.157166 2.111190 33 H 2.849164 1.094278 3.455430 4.164327 2.625487 34 H 2.730679 1.091280 2.898430 4.206880 3.020385 35 H 2.155902 4.156909 3.524912 1.090672 2.733420 36 H 2.168292 4.230653 2.689109 1.093181 3.439639 37 H 2.164664 4.700284 4.009079 1.092311 2.731282 38 H 3.217178 2.419373 2.709658 3.749808 3.735020 39 H 3.713759 3.899605 2.127274 3.547611 4.894237 40 H 5.181640 5.057118 3.427470 5.679957 6.484077 41 H 5.602126 5.732274 3.426257 5.337274 6.996538 42 H 4.946068 2.869900 3.722242 6.221975 5.527701 43 H 4.943746 5.309926 7.129797 5.843131 3.496788 44 H 6.457972 4.451987 4.814288 7.228369 7.031144 45 H 6.339309 6.761797 8.544779 6.930700 4.846607 46 H 4.549774 5.384048 6.264130 4.478566 3.708051 47 H 8.289808 8.689307 10.396085 8.645841 6.868299 48 H 7.036738 7.687708 8.640362 6.856308 6.137991 16 17 18 19 20 16 C 0.000000 17 C 2.369897 0.000000 18 C 6.637898 6.780110 0.000000 19 C 1.384747 2.784373 7.997249 0.000000 20 C 2.755756 1.390484 8.118598 2.425424 0.000000 21 C 3.397516 4.165926 6.869819 4.120597 4.785015 22 C 6.625208 7.231835 1.376616 7.984016 8.505971 23 C 2.367741 2.387396 8.631568 1.387829 1.386982 24 C 7.918323 7.769916 1.463954 9.267350 9.138841 25 C 4.549395 4.163417 7.378564 5.146496 4.797958 26 C 9.111475 9.111829 2.504965 10.478264 10.480227 27 C 8.152930 7.586995 2.478404 9.446591 8.951877 28 C 10.317166 10.118124 3.773517 11.674659 11.497095 29 C 9.478230 8.764337 3.755627 10.754942 10.117736 30 C 10.492967 9.972860 4.272101 11.811595 11.343068 31 C 11.840696 11.195746 5.697090 13.144447 12.555094 32 H 2.769497 3.827762 4.309442 3.991373 4.798252 33 H 4.133124 4.470833 3.640564 5.459604 5.724485 34 H 2.956245 4.210338 4.657776 4.246202 5.215307 35 H 4.579886 3.787701 4.065662 5.601980 4.954575 36 H 3.409716 2.937795 5.330629 4.191317 3.798548 37 H 4.593966 4.576290 4.294928 5.554773 5.534281 38 H 3.982805 2.889886 4.908941 5.036280 4.200961 39 H 3.349095 1.084997 6.552177 3.869264 2.152352 40 H 2.153888 3.867096 8.660286 1.082772 3.410749 41 H 3.839381 2.166026 8.881942 3.399372 1.083747 42 H 3.307156 4.656200 7.097066 3.962601 5.163484 43 H 7.535333 8.263517 2.219671 8.885029 9.525412 44 H 5.429055 4.692037 8.120454 5.899880 5.210790 45 H 9.206891 9.478873 2.734663 10.580086 10.824815 46 H 7.408716 6.647273 2.663442 8.653217 7.995363 47 H 11.238535 11.139293 4.651420 12.606570 12.518555 48 H 9.841463 8.873966 4.626090 11.060896 10.190086 21 22 23 24 25 21 C 0.000000 22 C 6.787566 0.000000 23 C 4.744112 8.812225 0.000000 24 C 7.951259 2.535606 9.789553 0.000000 25 C 2.082215 7.644448 5.235743 8.181037 0.000000 26 C 8.947689 3.021185 11.077836 1.403199 9.245861 27 C 8.243959 3.776270 9.775474 1.403134 8.149027 28 C 10.051844 4.403721 12.190453 2.425445 10.151780 29 C 9.428861 4.954561 11.015753 2.424342 9.160218 30 C 10.280550 5.218694 12.173003 2.808305 10.121684 31 C 11.544947 6.619714 13.446136 4.233305 11.248347 32 H 4.781999 4.224015 4.840168 5.680132 5.929685 33 H 3.265991 3.755835 6.113810 4.687705 3.891772 34 H 2.655236 4.378383 5.204507 5.954931 4.132948 35 H 6.309162 4.881651 5.730419 4.842107 6.491617 36 H 5.974260 5.810251 4.327615 6.353345 6.442072 37 H 6.879214 4.721085 5.945741 5.305801 7.527808 38 H 3.747748 5.576705 5.092487 5.633933 3.237311 39 H 4.654606 7.196340 3.377442 7.374366 4.239398 40 H 4.576177 8.498727 2.161728 9.992114 5.845335 41 H 5.618883 9.375609 2.142591 9.805386 5.309152 42 H 1.081808 6.815896 4.844334 8.289751 3.143782 43 H 7.497457 1.080801 9.777485 2.941254 8.418831 44 H 3.126201 8.495112 5.777741 8.796774 1.080884 45 H 9.001688 2.715710 11.300428 2.162260 9.514273 46 H 7.685286 4.039030 8.882881 2.144292 7.495653 47 H 10.873022 5.065289 13.173863 3.410228 11.027501 48 H 9.832913 5.899540 11.189564 3.409166 9.360860 26 27 28 29 30 26 C 0.000000 27 C 2.413230 0.000000 28 C 1.383627 2.788024 0.000000 29 C 2.784999 1.384776 2.423571 0.000000 30 C 2.414217 2.416014 1.403940 1.402875 0.000000 31 C 3.716837 3.719798 2.452379 2.453823 1.425002 32 H 6.804288 6.129312 8.069406 7.507000 8.387620 33 H 5.710414 5.082358 6.835852 6.318825 7.109560 34 H 6.927277 6.509721 8.178453 7.827017 8.587183 35 H 6.208756 4.577551 7.134053 5.764150 6.953526 36 H 7.674037 6.273285 8.716681 7.507634 8.653772 37 H 6.515142 5.408000 7.580783 6.649275 7.649036 38 H 6.913690 5.383858 7.797965 6.474532 7.615333 39 H 8.746425 7.014164 9.646069 8.101548 9.368349 40 H 11.144919 10.276843 12.388815 11.611406 12.613670 41 H 11.173835 9.485302 12.117405 10.574015 11.853755 42 H 9.224218 8.731729 10.406117 9.971050 10.757103 43 H 2.907108 4.317742 4.241398 5.312670 5.292249 44 H 9.863088 8.628721 10.669298 9.535319 10.526866 45 H 1.086362 3.402604 2.133214 3.871315 3.393295 46 H 3.390772 1.084829 3.872718 2.151209 3.404532 47 H 2.148514 3.873126 1.085127 3.405240 2.156020 48 H 3.870234 2.148750 3.405159 1.085261 2.154574 31 32 33 34 35 31 C 0.000000 32 H 9.783545 0.000000 33 H 8.431159 3.331710 0.000000 34 H 9.960053 2.583245 1.777996 0.000000 35 H 8.187412 3.060903 4.235296 4.695381 0.000000 36 H 9.922255 2.506502 4.724196 4.532450 1.774439 37 H 8.941528 2.494597 4.897377 4.847952 1.771341 38 H 8.795684 4.029202 2.530354 3.482119 3.435828 39 H 10.524307 4.268602 4.498527 4.657500 3.434196 40 H 13.972253 4.533428 6.140350 4.715745 6.492754 41 H 13.003248 5.769462 6.575858 6.220669 5.500417 42 H 12.066740 4.688106 3.662104 2.550885 6.695466 43 H 6.622307 5.162938 4.568821 5.134109 5.946953 44 H 11.568760 6.870408 4.779202 5.184776 7.105629 45 H 4.583593 6.835110 5.839117 6.868412 6.703482 46 H 4.602116 5.554608 4.662710 6.067797 3.664587 47 H 2.670311 8.951152 7.690131 8.984904 8.171987 48 H 2.672189 8.037130 6.860722 8.411302 5.954247 36 37 38 39 40 36 H 0.000000 37 H 1.772675 0.000000 38 H 3.942512 4.788163 0.000000 39 H 3.043599 4.597015 2.421980 0.000000 40 H 5.021557 6.233545 6.009109 4.951941 0.000000 41 H 4.445806 6.216033 4.759726 2.507295 4.296683 42 H 6.194852 6.996988 4.556672 5.306545 4.180888 43 H 6.859020 5.705244 6.549405 8.248997 9.332543 44 H 7.127927 8.287388 3.761211 4.611200 6.626801 45 H 8.013751 6.787091 7.379060 9.226294 11.158753 46 H 5.401642 4.726886 4.550961 6.020031 9.533924 47 H 9.720611 8.526642 8.800079 10.693927 13.283219 48 H 7.727378 7.015020 6.628303 8.108220 11.973248 41 42 43 44 45 41 H 0.000000 42 H 6.085075 0.000000 43 H 10.414423 7.458392 0.000000 44 H 5.523087 4.159451 9.271819 0.000000 45 H 11.592273 9.160644 2.232950 10.207350 0.000000 46 H 8.480223 8.228311 4.789075 7.949698 4.292666 47 H 13.161493 11.184146 4.691186 11.551312 2.460624 48 H 10.541005 10.457142 6.337529 9.632020 4.956525 46 47 48 46 H 0.000000 47 H 4.957841 0.000000 48 H 2.487834 4.298508 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): 0.2923047 0.0611474 0.0597117 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3104.9258649080 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1606 1003. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2864 1267. Error on total polarization charges = 0.01009 SCF Done: E(RM06L) = -1795.28960254 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58365 -24.54589 -24.53834 -18.99395 -14.29178 Alpha occ. eigenvalues -- -14.23031 -14.20010 -14.19672 -14.19536 -10.16423 Alpha occ. eigenvalues -- -10.16130 -10.15239 -10.13819 -10.13726 -10.12230 Alpha occ. eigenvalues -- -10.12044 -10.11401 -10.11317 -10.11255 -10.10343 Alpha occ. eigenvalues -- -10.09903 -10.09641 -10.09211 -10.09135 -10.08566 Alpha occ. eigenvalues -- -10.08484 -10.08369 -10.08231 -10.08057 -10.07708 Alpha occ. eigenvalues -- -10.05909 -7.93761 -5.84899 -5.84496 -5.84107 Alpha occ. eigenvalues -- -1.21617 -1.21366 -1.05749 -1.01477 -0.94198 Alpha occ. eigenvalues -- -0.88652 -0.87269 -0.84547 -0.84343 -0.82145 Alpha occ. eigenvalues -- -0.79432 -0.77567 -0.76734 -0.74075 -0.73341 Alpha occ. eigenvalues -- -0.73237 -0.71185 -0.69656 -0.64140 -0.62739 Alpha occ. eigenvalues -- -0.60664 -0.60339 -0.60035 -0.59339 -0.57612 Alpha occ. eigenvalues -- -0.56637 -0.55521 -0.53046 -0.52597 -0.51169 Alpha occ. eigenvalues -- -0.50945 -0.50464 -0.48514 -0.48238 -0.46542 Alpha occ. eigenvalues -- -0.46263 -0.44848 -0.44321 -0.43863 -0.43208 Alpha occ. eigenvalues -- -0.42653 -0.42296 -0.41757 -0.41145 -0.40840 Alpha occ. eigenvalues -- -0.40354 -0.40124 -0.39960 -0.39548 -0.39047 Alpha occ. eigenvalues -- -0.38094 -0.37509 -0.37256 -0.36094 -0.35627 Alpha occ. eigenvalues -- -0.34643 -0.34255 -0.33937 -0.33410 -0.33317 Alpha occ. eigenvalues -- -0.33041 -0.32796 -0.32761 -0.32606 -0.31805 Alpha occ. eigenvalues -- -0.30752 -0.29977 -0.28214 -0.27907 -0.26366 Alpha occ. eigenvalues -- -0.26236 -0.26068 -0.25402 -0.25184 -0.24635 Alpha occ. eigenvalues -- -0.24257 -0.22891 -0.21190 Alpha virt. eigenvalues -- -0.08862 -0.05727 -0.04219 -0.04096 -0.03477 Alpha virt. eigenvalues -- -0.03031 -0.01067 0.00151 0.00610 0.01064 Alpha virt. eigenvalues -- 0.05908 0.06812 0.07645 0.08110 0.09024 Alpha virt. eigenvalues -- 0.10340 0.10875 0.10913 0.11557 0.11874 Alpha virt. eigenvalues -- 0.12669 0.12824 0.13516 0.13837 0.14620 Alpha virt. eigenvalues -- 0.14846 0.15118 0.15372 0.15676 0.16551 Alpha virt. eigenvalues -- 0.17064 0.17455 0.18117 0.18693 0.19317 Alpha virt. eigenvalues -- 0.19793 0.20030 0.20259 0.21118 0.22098 Alpha virt. eigenvalues -- 0.22926 0.23283 0.23973 0.24887 0.25294 Alpha virt. eigenvalues -- 0.27299 0.28485 0.28833 0.29456 0.30654 Alpha virt. eigenvalues -- 0.31592 0.31920 0.32462 0.33835 0.34916 Alpha virt. eigenvalues -- 0.36359 0.37261 0.37722 0.38435 0.39033 Alpha virt. eigenvalues -- 0.40621 0.41822 0.42949 0.44051 0.46717 Alpha virt. eigenvalues -- 0.47435 0.48677 0.49190 0.49797 0.50367 Alpha virt. eigenvalues -- 0.50553 0.50969 0.51196 0.52038 0.52757 Alpha virt. eigenvalues -- 0.52908 0.53546 0.54185 0.54444 0.55068 Alpha virt. eigenvalues -- 0.55354 0.55987 0.56575 0.57123 0.57253 Alpha virt. eigenvalues -- 0.57342 0.57700 0.57931 0.58454 0.58926 Alpha virt. eigenvalues -- 0.59467 0.59891 0.60653 0.60725 0.61722 Alpha virt. eigenvalues -- 0.62203 0.62997 0.63358 0.63877 0.64233 Alpha virt. eigenvalues -- 0.64340 0.64415 0.64919 0.65517 0.66334 Alpha virt. eigenvalues -- 0.67358 0.68652 0.69721 0.70311 0.71417 Alpha virt. eigenvalues -- 0.71630 0.71881 0.72922 0.73243 0.73570 Alpha virt. eigenvalues -- 0.74969 0.75674 0.76388 0.76750 0.76985 Alpha virt. eigenvalues -- 0.77119 0.77411 0.78698 0.79038 0.79488 Alpha virt. eigenvalues -- 0.80303 0.80465 0.80698 0.81089 0.81420 Alpha virt. eigenvalues -- 0.82159 0.82282 0.83007 0.83884 0.84540 Alpha virt. eigenvalues -- 0.84737 0.85316 0.85850 0.86120 0.86584 Alpha virt. eigenvalues -- 0.86639 0.87696 0.88017 0.88387 0.89168 Alpha virt. eigenvalues -- 0.90262 0.91804 0.91980 0.93134 0.93562 Alpha virt. eigenvalues -- 0.93966 0.95506 0.95755 0.95916 0.97617 Alpha virt. eigenvalues -- 0.98142 0.99307 0.99959 1.00778 1.01494 Alpha virt. eigenvalues -- 1.02659 1.03147 1.04774 1.06247 1.08296 Alpha virt. eigenvalues -- 1.08734 1.10510 1.10764 1.11956 1.12840 Alpha virt. eigenvalues -- 1.14087 1.14664 1.15723 1.16283 1.17018 Alpha virt. eigenvalues -- 1.17549 1.18434 1.19380 1.20008 1.20777 Alpha virt. eigenvalues -- 1.21356 1.22297 1.23027 1.23760 1.25269 Alpha virt. eigenvalues -- 1.26343 1.27009 1.28196 1.28828 1.30248 Alpha virt. eigenvalues -- 1.30566 1.30921 1.31493 1.32721 1.33234 Alpha virt. eigenvalues -- 1.33496 1.33896 1.34510 1.35434 1.35990 Alpha virt. eigenvalues -- 1.36413 1.36772 1.37395 1.38530 1.39728 Alpha virt. eigenvalues -- 1.40796 1.41302 1.41860 1.43017 1.44424 Alpha virt. eigenvalues -- 1.44884 1.45916 1.47530 1.48168 1.48553 Alpha virt. eigenvalues -- 1.49984 1.51233 1.51850 1.52966 1.54007 Alpha virt. eigenvalues -- 1.57202 1.58203 1.59232 1.60515 1.61729 Alpha virt. eigenvalues -- 1.63089 1.63929 1.65048 1.67799 1.69146 Alpha virt. eigenvalues -- 1.70786 1.72009 1.72895 1.73460 1.74366 Alpha virt. eigenvalues -- 1.74781 1.75231 1.75537 1.77046 1.78279 Alpha virt. eigenvalues -- 1.78633 1.78828 1.79114 1.79946 1.80930 Alpha virt. eigenvalues -- 1.81068 1.81343 1.83093 1.84114 1.84476 Alpha virt. eigenvalues -- 1.85582 1.86010 1.86414 1.87610 1.88531 Alpha virt. eigenvalues -- 1.89697 1.90178 1.90738 1.91391 1.91881 Alpha virt. eigenvalues -- 1.91934 1.92240 1.92830 1.93282 1.94923 Alpha virt. eigenvalues -- 1.95201 1.96270 1.96958 1.97072 1.97832 Alpha virt. eigenvalues -- 1.98970 1.99960 2.01337 2.02470 2.03493 Alpha virt. eigenvalues -- 2.04258 2.04393 2.05014 2.05223 2.06631 Alpha virt. eigenvalues -- 2.08138 2.08162 2.08917 2.09484 2.10438 Alpha virt. eigenvalues -- 2.11062 2.11470 2.13395 2.13890 2.14688 Alpha virt. eigenvalues -- 2.17880 2.18834 2.20659 2.21416 2.22575 Alpha virt. eigenvalues -- 2.23878 2.24186 2.24761 2.25814 2.26361 Alpha virt. eigenvalues -- 2.26902 2.27243 2.27997 2.29039 2.30384 Alpha virt. eigenvalues -- 2.30574 2.31162 2.31798 2.32938 2.33201 Alpha virt. eigenvalues -- 2.35224 2.35833 2.36603 2.37876 2.38527 Alpha virt. eigenvalues -- 2.39769 2.40342 2.41355 2.41754 2.42471 Alpha virt. eigenvalues -- 2.43155 2.45502 2.46691 2.47263 2.48271 Alpha virt. eigenvalues -- 2.49023 2.49380 2.49536 2.50507 2.51396 Alpha virt. eigenvalues -- 2.52296 2.53874 2.55238 2.55839 2.57360 Alpha virt. eigenvalues -- 2.57920 2.58220 2.59605 2.60121 2.60328 Alpha virt. eigenvalues -- 2.61160 2.61849 2.62133 2.62623 2.63146 Alpha virt. eigenvalues -- 2.63802 2.66107 2.66518 2.67682 2.68225 Alpha virt. eigenvalues -- 2.69981 2.71057 2.71255 2.72084 2.72786 Alpha virt. eigenvalues -- 2.74670 2.76003 2.77841 2.78574 2.79035 Alpha virt. eigenvalues -- 2.81050 2.81962 2.82240 2.83113 2.85172 Alpha virt. eigenvalues -- 2.85959 2.86220 2.87342 2.89939 2.92960 Alpha virt. eigenvalues -- 2.93308 2.95353 2.96172 2.97245 2.98270 Alpha virt. eigenvalues -- 3.00995 3.02080 3.05743 3.08716 3.09740 Alpha virt. eigenvalues -- 3.10929 3.11602 3.13388 3.15198 3.17126 Alpha virt. eigenvalues -- 3.17786 3.22922 3.23476 3.25134 3.25555 Alpha virt. eigenvalues -- 3.30810 3.31229 3.32408 3.35846 3.37086 Alpha virt. eigenvalues -- 3.40983 3.42295 3.44292 3.46853 3.47720 Alpha virt. eigenvalues -- 3.50783 3.51267 3.51821 3.52897 3.55000 Alpha virt. eigenvalues -- 3.57697 3.59156 3.62581 3.80809 3.86391 Alpha virt. eigenvalues -- 3.89754 4.03591 4.11521 4.14240 4.16298 Alpha virt. eigenvalues -- 4.17114 4.17703 4.22008 4.23073 4.23307 Alpha virt. eigenvalues -- 4.25122 4.27039 4.31381 4.36430 4.41121 Alpha virt. eigenvalues -- 4.43783 4.45022 4.49842 4.51346 4.52297 Alpha virt. eigenvalues -- 4.52829 4.57215 4.60831 4.68781 4.72982 Alpha virt. eigenvalues -- 4.73026 4.85195 4.95679 5.00410 5.36161 Alpha virt. eigenvalues -- 5.74674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390438 -0.000057 -0.000000 0.000056 0.000078 -0.080543 2 F -0.000057 9.162822 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135361 0.000000 -0.000000 -0.000000 4 O 0.000056 0.000015 0.000000 8.275532 -0.003617 0.002375 5 N 0.000078 -0.001310 -0.000000 -0.003617 6.765944 0.000006 6 N -0.080543 -0.000000 -0.000000 0.002375 0.000006 6.927494 7 N -0.000003 -0.000005 0.000000 -0.011789 0.253095 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082153 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002933 -0.000612 0.000000 0.208835 -0.040608 -0.002711 11 C -0.064425 -0.004481 -0.000000 -0.065458 0.003447 -0.062298 12 C 0.002624 -0.000003 -0.000000 -0.044929 0.230298 -0.002139 13 C -0.000266 -0.053062 0.000065 -0.052846 -0.011580 -0.000006 14 C 0.004046 0.000079 -0.000000 -0.002493 -0.000083 -0.004799 15 C 0.271458 -0.000036 0.000000 -0.000506 0.000419 0.436433 16 C -0.000034 0.241033 0.002946 0.002605 0.000703 -0.000001 17 C 0.000003 0.003022 0.003027 -0.006114 0.000486 0.000002 18 C -0.088362 -0.000000 -0.000000 0.000251 -0.000004 0.422178 19 C -0.000001 -0.034710 -0.032384 -0.000065 -0.000009 0.000000 20 C -0.000000 -0.000028 -0.036837 0.000834 0.000005 0.000000 21 C 0.000001 0.000542 0.000000 -0.000170 0.374707 -0.000000 22 C 0.310435 0.000000 0.000000 -0.000010 -0.000001 -0.115024 23 C -0.000000 0.002390 0.257644 -0.000011 0.000023 0.000000 24 C 0.002554 0.000000 -0.000000 0.000009 -0.000000 -0.062676 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113882 -0.000000 26 C 0.000240 0.000000 0.000000 0.000000 0.000000 0.004402 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008316 28 C 0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000122 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000676 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.003918 0.010111 0.000000 0.003107 -0.000025 0.003292 33 H -0.003696 0.000191 0.000000 -0.000471 -0.035642 0.000935 34 H -0.000189 0.008096 0.000000 0.003526 -0.032062 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006158 -0.000002 0.005990 36 H -0.000143 0.000008 0.000000 -0.000324 -0.000001 0.000234 37 H 0.000494 0.000000 0.000000 0.000174 0.000001 0.000049 38 H 0.000007 0.000002 0.000000 0.284314 -0.006342 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018014 0.000034 -0.000000 40 H 0.000000 -0.000696 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000835 0.000004 -0.000001 0.000000 42 H 0.000000 0.001631 -0.000000 0.000001 -0.041555 0.000000 43 H -0.029719 0.000000 -0.000000 -0.000000 0.000000 0.003639 44 H -0.000000 -0.000000 0.000000 0.000003 0.004613 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000012 46 H 0.000092 -0.000000 -0.000000 0.000137 -0.000000 0.015228 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.002933 -0.064425 0.002624 2 F -0.000005 0.000018 0.000000 -0.000612 -0.004481 -0.000003 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011789 -0.000011 -0.000000 0.208835 -0.065458 -0.044929 5 N 0.253095 -0.082153 0.000000 -0.040608 0.003447 0.230298 6 N 0.000002 0.000000 -0.000000 -0.002711 -0.062298 -0.002139 7 N 6.873569 -0.065139 0.000000 -0.000812 0.000044 -0.053723 8 N -0.065139 6.779620 0.000000 -0.000116 0.000000 0.005448 9 N 0.000000 0.000000 6.741394 -0.000000 0.000000 0.000000 10 C -0.000812 -0.000116 -0.000000 4.896105 0.345532 0.328175 11 C 0.000044 0.000000 0.000000 0.345532 5.112828 -0.051719 12 C -0.053723 0.005448 0.000000 0.328175 -0.051719 5.043988 13 C -0.000701 -0.000620 0.000000 0.298193 -0.065198 -0.069469 14 C -0.000001 -0.000000 -0.000000 -0.047156 0.345125 0.004987 15 C -0.000016 -0.000000 0.000000 -0.042504 0.333763 -0.005694 16 C 0.000036 -0.000217 0.000000 -0.049227 0.000264 -0.004099 17 C 0.000446 -0.000113 -0.000000 -0.042905 -0.002953 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000174 0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000093 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459658 -0.000000 0.000406 -0.000007 0.000001 0.000000 44 H -0.000000 0.486810 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000406 -0.000000 0.533662 -0.000147 -0.003771 0.000017 46 H -0.000007 -0.000000 -0.000147 0.514795 0.000016 -0.003638 47 H 0.000001 -0.000000 -0.003771 0.000016 0.503444 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003638 -0.000142 0.505570 Mulliken charges: 1 1 S 0.291490 2 F -0.334933 3 F -0.327524 4 O -0.617334 5 N -0.264979 6 N -0.484387 7 N -0.338852 8 N -0.518596 9 N -0.533575 10 C 0.294155 11 C -0.121842 12 C -0.109861 13 C -0.021274 14 C -0.378153 15 C 0.060890 16 C 0.383185 17 C -0.154957 18 C 0.289976 19 C -0.285069 20 C -0.220271 21 C 0.252130 22 C -0.408006 23 C 0.424186 24 C 0.066702 25 C 0.205687 26 C -0.164832 27 C -0.154495 28 C -0.139359 29 C -0.133928 30 C 0.056859 31 C 0.271904 32 H 0.143168 33 H 0.181615 34 H 0.170308 35 H 0.154664 36 H 0.132439 37 H 0.143479 38 H 0.359806 39 H 0.163886 40 H 0.197461 41 H 0.178563 42 H 0.206503 43 H 0.208013 44 H 0.182525 45 H 0.157984 46 H 0.169289 47 H 0.183528 48 H 0.181832 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.291490 2 F -0.334933 3 F -0.327524 4 O -0.257528 5 N -0.264979 6 N -0.484387 7 N -0.338852 8 N -0.518596 9 N -0.533575 10 C 0.294155 11 C 0.021326 12 C 0.242062 13 C -0.021274 14 C 0.052428 15 C 0.060890 16 C 0.383185 17 C 0.008929 18 C 0.289976 19 C -0.087607 20 C -0.041708 21 C 0.458632 22 C -0.199992 23 C 0.424186 24 C 0.066702 25 C 0.388212 26 C -0.006848 27 C 0.014794 28 C 0.044169 29 C 0.047904 30 C 0.056859 31 C 0.271904 Electronic spatial extent (au): = 17466.5107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4200 Y= -3.0166 Z= 5.2511 Tot= 8.1272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.6053 YY= -188.6128 ZZ= -166.5478 XY= -1.1794 XZ= 27.7686 YZ= -5.0160 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3500 YY= 15.6425 ZZ= 37.7075 XY= -1.1794 XZ= 27.7686 YZ= -5.0160 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -668.6126 YYY= 21.1934 ZZZ= -37.3634 XYY= 10.5740 XXY= -119.1941 XXZ= 231.6503 XZZ= -28.2126 YZZ= 13.9941 YYZ= -37.6662 XYZ= 29.3766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26665.5819 YYYY= -2592.3779 ZZZZ= -1990.2407 XXXY= -214.6363 XXXZ= 1909.3746 YYYX= 499.2160 YYYZ= -15.3615 ZZZX= 105.5387 ZZZY= 75.5122 XXYY= -3827.0947 XXZZ= -3495.4545 YYZZ= -786.0920 XXYZ= 36.9770 YYXZ= 72.8187 ZZXY= 38.0872 N-N= 3.104925864908D+03 E-N=-1.041215718381D+04 KE= 1.783702921649D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.001253637 0.000424436 -0.001353473 2 9 -0.000322258 0.000094545 -0.001587153 3 9 -0.002346624 -0.000266335 -0.000661600 4 8 0.001251237 0.001418860 -0.001631653 5 7 -0.001948554 0.000618624 0.000737660 6 7 0.000749361 0.000441239 -0.002081031 7 7 -0.001103317 0.001222718 0.000478119 8 7 -0.000458658 0.001091803 -0.000962180 9 7 0.001332116 0.000347056 -0.000631401 10 6 -0.001307910 -0.000962448 0.001995832 11 6 -0.000494230 -0.000096569 0.000611636 12 6 0.000359166 -0.001220011 0.000918468 13 6 0.000272866 0.000177583 -0.000507730 14 6 -0.000253628 -0.000085450 0.000417892 15 6 -0.001681799 -0.000555242 0.002402391 16 6 0.000353426 -0.000387293 0.001873698 17 6 0.000546275 -0.000002536 0.000224830 18 6 0.000350018 0.000009648 0.000802027 19 6 -0.000804790 -0.000032940 -0.000044591 20 6 -0.000968637 0.000110859 -0.000855853 21 6 0.002010611 -0.004088639 0.002511639 22 6 -0.000090569 -0.000270225 0.000199173 23 6 0.003515541 0.000305198 0.001144181 24 6 -0.000695683 -0.000114960 0.000260145 25 6 0.001157921 0.001612757 -0.002861998 26 6 0.000523714 -0.000185571 0.001340351 27 6 0.000526695 0.000158990 -0.000213937 28 6 0.001146263 0.000039645 0.000996793 29 6 -0.000233646 0.000331324 -0.002227980 30 6 0.000031247 -0.000000146 0.000048653 31 6 -0.002615149 -0.000652539 0.001057307 32 1 0.000417417 0.000005378 -0.000558934 33 1 -0.000398715 0.000312180 0.000374514 34 1 0.000271656 0.000331802 -0.000377618 35 1 -0.000032085 -0.000347773 -0.000389327 36 1 0.000129191 -0.000057059 -0.000031884 37 1 -0.000156252 0.000094586 0.000025318 38 1 -0.000562494 -0.000237172 -0.000461270 39 1 -0.000575918 0.000154753 -0.000324540 40 1 0.000143009 -0.000036667 0.000175856 41 1 0.000296220 0.000051217 -0.000173461 42 1 0.000327925 0.000104076 -0.000076712 43 1 -0.000137679 -0.000027374 0.000179924 44 1 0.000081870 0.000064369 -0.000224096 45 1 0.000284413 0.000177439 -0.000468602 46 1 0.000754428 0.000159845 -0.000482846 47 1 -0.000467644 -0.000149616 0.000373188 48 1 -0.000429983 -0.000084364 0.000040277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088639 RMS 0.000982347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442962 RMS 0.000605562 Search for a local minimum. Step number 1 out of a maximum of 270 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 0.00374 0.00439 0.00760 Eigenvalues --- 0.01067 0.01243 0.01259 0.01405 0.01580 Eigenvalues --- 0.01671 0.01703 0.01758 0.01758 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02130 Eigenvalues --- 0.02147 0.02160 0.02172 0.02173 0.02178 Eigenvalues --- 0.02200 0.02209 0.02216 0.02223 0.02230 Eigenvalues --- 0.02236 0.02255 0.02260 0.02273 0.02339 Eigenvalues --- 0.02449 0.02489 0.02525 0.03883 0.04391 Eigenvalues --- 0.04835 0.04944 0.05406 0.05641 0.05720 Eigenvalues --- 0.05786 0.06297 0.06934 0.09283 0.12665 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16540 Eigenvalues --- 0.16801 0.17004 0.18231 0.21983 0.22000 Eigenvalues --- 0.22377 0.22962 0.23128 0.23505 0.23677 Eigenvalues --- 0.23901 0.24000 0.24617 0.24643 0.24998 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26888 0.28017 0.29123 Eigenvalues --- 0.29456 0.29915 0.32334 0.33618 0.34018 Eigenvalues --- 0.34323 0.34448 0.34547 0.34665 0.34735 Eigenvalues --- 0.35236 0.35366 0.35382 0.35397 0.35417 Eigenvalues --- 0.35545 0.35661 0.35777 0.35888 0.35898 Eigenvalues --- 0.36474 0.38614 0.41400 0.41716 0.42229 Eigenvalues --- 0.42859 0.43076 0.44250 0.45040 0.45121 Eigenvalues --- 0.46640 0.46681 0.46933 0.47058 0.47178 Eigenvalues --- 0.47585 0.48009 0.48347 0.48660 0.50526 Eigenvalues --- 0.52566 0.53022 0.54256 0.57083 0.57313 Eigenvalues --- 0.60452 0.64741 1.22237 RFO step: Lambda=-5.12864928D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06703462 RMS(Int)= 0.00101845 Iteration 2 RMS(Cart)= 0.00195604 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00095 0.00000 -0.00314 -0.00314 3.32178 R2 3.23696 -0.00107 0.00000 -0.00356 -0.00356 3.23340 R3 2.56933 -0.00161 0.00000 -0.00303 -0.00303 2.56630 R4 2.53326 0.00245 0.00000 0.00429 0.00429 2.53755 R5 2.66157 0.00242 0.00000 0.00546 0.00546 2.66703 R6 1.84062 -0.00007 0.00000 -0.00014 -0.00014 1.84048 R7 2.57044 0.00162 0.00000 0.00272 0.00272 2.57316 R8 2.73482 0.00054 0.00000 0.00140 0.00140 2.73621 R9 2.54752 -0.00206 0.00000 -0.00384 -0.00384 2.54367 R10 2.45366 0.00239 0.00000 0.00374 0.00375 2.45741 R11 2.60112 0.00155 0.00000 0.00330 0.00330 2.60442 R12 2.51063 -0.00091 0.00000 -0.00156 -0.00156 2.50906 R13 2.49812 0.00344 0.00000 0.00582 0.00581 2.50393 R14 2.55908 0.00144 0.00000 0.00294 0.00294 2.56202 R15 2.20861 0.00151 0.00000 0.00124 0.00124 2.20985 R16 2.94636 0.00055 0.00000 0.00206 0.00206 2.94842 R17 2.92101 0.00044 0.00000 0.00156 0.00156 2.92258 R18 2.89062 0.00004 0.00000 0.00013 0.00013 2.89076 R19 2.88133 0.00019 0.00000 0.00063 0.00063 2.88196 R20 2.83537 0.00064 0.00000 0.00199 0.00199 2.83736 R21 2.07301 -0.00063 0.00000 -0.00185 -0.00185 2.07115 R22 2.06789 -0.00027 0.00000 -0.00077 -0.00077 2.06711 R23 2.06222 -0.00054 0.00000 -0.00156 -0.00156 2.06066 R24 2.63472 0.00030 0.00000 0.00065 0.00065 2.63536 R25 2.63883 0.00055 0.00000 0.00121 0.00121 2.64004 R26 2.06107 0.00010 0.00000 0.00029 0.00029 2.06136 R27 2.06581 -0.00010 0.00000 -0.00028 -0.00028 2.06553 R28 2.06417 -0.00013 0.00000 -0.00039 -0.00039 2.06378 R29 2.61679 0.00006 0.00000 0.00011 0.00011 2.61690 R30 2.62763 0.00018 0.00000 0.00040 0.00040 2.62804 R31 2.05035 -0.00012 0.00000 -0.00034 -0.00034 2.05001 R32 2.60143 -0.00014 0.00000 -0.00042 -0.00043 2.60100 R33 2.76647 0.00011 0.00000 0.00030 0.00030 2.76677 R34 2.62262 -0.00003 0.00000 -0.00009 -0.00009 2.62252 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04626 R36 2.62102 0.00008 0.00000 0.00017 0.00017 2.62118 R37 2.04798 0.00007 0.00000 0.00020 0.00020 2.04819 R38 2.04432 -0.00023 0.00000 -0.00063 -0.00063 2.04369 R39 2.04242 0.00006 0.00000 0.00015 0.00015 2.04257 R40 2.65166 0.00102 0.00000 0.00226 0.00226 2.65392 R41 2.65154 0.00135 0.00000 0.00299 0.00299 2.65452 R42 2.04258 0.00019 0.00000 0.00054 0.00054 2.04311 R43 2.61468 -0.00042 0.00000 -0.00086 -0.00086 2.61382 R44 2.05293 -0.00051 0.00000 -0.00144 -0.00144 2.05149 R45 2.61685 -0.00057 0.00000 -0.00118 -0.00118 2.61566 R46 2.05003 -0.00036 0.00000 -0.00101 -0.00101 2.04902 R47 2.65306 0.00102 0.00000 0.00228 0.00228 2.65534 R48 2.05059 -0.00018 0.00000 -0.00050 -0.00050 2.05009 R49 2.65105 0.00069 0.00000 0.00152 0.00152 2.65257 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00138 0.00000 -0.00330 -0.00330 2.68956 A1 1.55446 0.00101 0.00000 0.00294 0.00295 1.55741 A2 1.86644 0.00003 0.00000 0.00019 0.00019 1.86663 A3 2.08936 0.00008 0.00000 0.00097 0.00096 2.09033 A4 1.91009 0.00050 0.00000 0.00165 0.00164 1.91173 A5 2.27120 -0.00057 0.00000 -0.00161 -0.00161 2.26959 A6 1.95438 -0.00086 0.00000 -0.00206 -0.00206 1.95232 A7 1.77775 0.00153 0.00000 0.00518 0.00518 1.78293 A8 1.78303 0.00122 0.00000 0.00683 0.00682 1.78986 A9 1.86407 0.00055 0.00000 0.00547 0.00547 1.86954 A10 1.89874 0.00010 0.00000 0.00159 0.00159 1.90033 A11 1.93457 -0.00050 0.00000 -0.00438 -0.00438 1.93019 A12 1.92265 -0.00041 0.00000 -0.00148 -0.00148 1.92116 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00097 1.91047 A14 1.93125 0.00028 0.00000 -0.00007 -0.00007 1.93118 A15 1.93435 0.00029 0.00000 0.00365 0.00363 1.93798 A16 1.95511 0.00012 0.00000 0.00413 0.00411 1.95922 A17 1.85004 -0.00009 0.00000 -0.00220 -0.00219 1.84785 A18 1.92763 0.00000 0.00000 0.00254 0.00251 1.93013 A19 1.91384 -0.00037 0.00000 -0.00726 -0.00726 1.90658 A20 1.88025 0.00002 0.00000 -0.00154 -0.00153 1.87872 A21 1.93493 -0.00021 0.00000 -0.00079 -0.00079 1.93414 A22 1.90249 -0.00038 0.00000 -0.00421 -0.00421 1.89829 A23 1.87705 0.00017 0.00000 0.00086 0.00086 1.87791 A24 1.89147 0.00056 0.00000 0.00454 0.00454 1.89600 A25 1.95675 0.00003 0.00000 0.00100 0.00100 1.95775 A26 1.90036 -0.00019 0.00000 -0.00166 -0.00167 1.89869 A27 2.14449 -0.00052 0.00000 -0.00213 -0.00213 2.14236 A28 2.10963 0.00045 0.00000 0.00174 0.00174 2.11137 A29 2.02905 0.00006 0.00000 0.00039 0.00039 2.02944 A30 1.91858 0.00078 0.00000 0.00559 0.00559 1.92417 A31 1.93313 0.00002 0.00000 -0.00022 -0.00023 1.93291 A32 1.92900 -0.00023 0.00000 -0.00180 -0.00181 1.92720 A33 1.89695 -0.00033 0.00000 -0.00132 -0.00132 1.89562 A34 1.89319 -0.00021 0.00000 -0.00059 -0.00059 1.89260 A35 1.89210 -0.00005 0.00000 -0.00176 -0.00176 1.89034 A36 1.98677 -0.00040 0.00000 -0.00095 -0.00096 1.98582 A37 2.11238 -0.00011 0.00000 -0.00073 -0.00074 2.11164 A38 2.18395 0.00051 0.00000 0.00178 0.00177 2.18572 A39 2.07782 -0.00013 0.00000 -0.00052 -0.00052 2.07730 A40 2.04442 0.00015 0.00000 0.00061 0.00061 2.04503 A41 2.16089 -0.00003 0.00000 -0.00006 -0.00006 2.16082 A42 2.13331 0.00001 0.00000 0.00024 0.00024 2.13355 A43 2.05037 0.00065 0.00000 0.00398 0.00398 2.05434 A44 2.09949 -0.00066 0.00000 -0.00419 -0.00420 2.09529 A45 1.99978 0.00024 0.00000 0.00105 0.00105 2.00083 A46 2.07754 0.00121 0.00000 0.00481 0.00481 2.08235 A47 2.20586 -0.00146 0.00000 -0.00586 -0.00586 2.20000 A48 2.04720 -0.00029 0.00000 -0.00137 -0.00137 2.04582 A49 2.11374 -0.00009 0.00000 -0.00075 -0.00075 2.11298 A50 2.12225 0.00038 0.00000 0.00213 0.00213 2.12438 A51 2.06881 -0.00046 0.00000 -0.00199 -0.00199 2.06683 A52 2.12407 -0.00011 0.00000 -0.00114 -0.00114 2.12293 A53 2.09030 0.00057 0.00000 0.00313 0.00313 2.09343 A54 1.93424 -0.00129 0.00000 -0.00536 -0.00536 1.92887 A55 2.13482 0.00046 0.00000 0.00150 0.00150 2.13632 A56 2.21410 0.00084 0.00000 0.00385 0.00386 2.21796 A57 1.92935 0.00000 0.00000 -0.00097 -0.00097 1.92837 A58 2.10619 -0.00023 0.00000 -0.00091 -0.00091 2.10528 A59 2.24762 0.00022 0.00000 0.00189 0.00189 2.24950 A60 2.06979 -0.00023 0.00000 -0.00089 -0.00089 2.06889 A61 2.08630 -0.00048 0.00000 -0.00190 -0.00190 2.08440 A62 2.12710 0.00070 0.00000 0.00279 0.00279 2.12990 A63 2.12517 -0.00121 0.00000 -0.00485 -0.00485 2.12031 A64 2.08778 0.00110 0.00000 0.00436 0.00436 2.09214 A65 2.07024 0.00010 0.00000 0.00050 0.00050 2.07073 A66 2.01936 -0.00195 0.00000 -0.00814 -0.00814 2.01122 A67 2.11424 0.00082 0.00000 0.00308 0.00308 2.11732 A68 2.14954 0.00113 0.00000 0.00506 0.00506 2.15460 A69 2.11170 -0.00015 0.00000 -0.00052 -0.00052 2.11118 A70 2.09509 0.00035 0.00000 0.00199 0.00199 2.09708 A71 2.07639 -0.00020 0.00000 -0.00147 -0.00147 2.07492 A72 2.10872 0.00037 0.00000 0.00177 0.00177 2.11049 A73 2.06811 0.00067 0.00000 0.00444 0.00444 2.07255 A74 2.10635 -0.00104 0.00000 -0.00620 -0.00620 2.10015 A75 2.09453 -0.00053 0.00000 -0.00222 -0.00222 2.09230 A76 2.10318 -0.00034 0.00000 -0.00265 -0.00265 2.10052 A77 2.08548 0.00087 0.00000 0.00488 0.00488 2.09036 A78 2.09701 -0.00098 0.00000 -0.00436 -0.00436 2.09265 A79 2.10167 0.00005 0.00000 -0.00059 -0.00059 2.10108 A80 2.08451 0.00094 0.00000 0.00495 0.00495 2.08945 A81 2.08418 0.00118 0.00000 0.00484 0.00484 2.08901 A82 2.09782 -0.00036 0.00000 -0.00150 -0.00150 2.09632 A83 2.10118 -0.00082 0.00000 -0.00333 -0.00333 2.09785 A84 3.14085 0.00005 0.00000 0.00267 0.00267 3.14351 A85 3.14167 0.00002 0.00000 0.00106 0.00106 3.14273 D1 0.00732 -0.00004 0.00000 -0.00096 -0.00096 0.00636 D2 -3.12159 -0.00015 0.00000 -0.00965 -0.00964 -3.13122 D3 -0.00706 0.00002 0.00000 0.00124 0.00124 -0.00582 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00040 0.00000 -0.02827 -0.02828 -2.87578 D6 -0.77262 -0.00052 0.00000 -0.02613 -0.02613 -0.79874 D7 1.35462 -0.00043 0.00000 -0.02796 -0.02796 1.32667 D8 3.00670 -0.00005 0.00000 0.00011 0.00010 3.00680 D9 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-0.00010 0.00000 -0.02719 -0.02719 -0.87071 D46 -2.93077 0.00014 0.00000 -0.02440 -0.02440 -2.95517 D47 1.25449 -0.00001 0.00000 -0.02596 -0.02596 1.22853 D48 -3.03950 -0.00010 0.00000 -0.05272 -0.05272 -3.09222 D49 0.09834 -0.00011 0.00000 -0.05362 -0.05362 0.04471 D50 1.19135 -0.00046 0.00000 -0.05621 -0.05621 1.13514 D51 -1.95399 -0.00048 0.00000 -0.05712 -0.05712 -2.01111 D52 -0.93140 -0.00012 0.00000 -0.05368 -0.05367 -0.98508 D53 2.20643 -0.00013 0.00000 -0.05458 -0.05458 2.15186 D54 1.11959 0.00020 0.00000 0.00882 0.00882 1.12841 D55 -0.97699 0.00009 0.00000 0.00698 0.00698 -0.97001 D56 -3.07430 0.00029 0.00000 0.01051 0.01051 -3.06379 D57 -1.05764 -0.00017 0.00000 -0.00095 -0.00095 -1.05859 D58 3.12897 -0.00028 0.00000 -0.00279 -0.00279 3.12617 D59 1.03165 -0.00007 0.00000 0.00074 0.00074 1.03239 D60 -3.12712 0.00004 0.00000 0.00389 0.00389 -3.12322 D61 1.05949 -0.00007 0.00000 0.00205 0.00205 1.06154 D62 -1.03782 0.00013 0.00000 0.00558 0.00558 -1.03224 D63 1.79260 -0.00012 0.00000 -0.00087 -0.00087 1.79173 D64 -1.33480 -0.00025 0.00000 -0.01056 -0.01057 -1.34537 D65 -2.32525 0.00035 0.00000 0.00874 0.00875 -2.31650 D66 0.83053 0.00022 0.00000 -0.00096 -0.00095 0.82958 D67 -0.23540 -0.00009 0.00000 0.00044 0.00045 -0.23495 D68 2.92038 -0.00022 0.00000 -0.00925 -0.00925 2.91113 D69 0.00340 -0.00011 0.00000 -0.00491 -0.00491 -0.00150 D70 3.13311 -0.00003 0.00000 -0.00139 -0.00139 3.13172 D71 -3.13460 -0.00010 0.00000 -0.00405 -0.00405 -3.13864 D72 -0.00489 -0.00001 0.00000 -0.00053 -0.00053 -0.00542 D73 -3.13650 0.00003 0.00000 0.00169 0.00169 -3.13481 D74 0.01285 -0.00007 0.00000 -0.00320 -0.00321 0.00965 D75 0.00158 0.00002 0.00000 0.00084 0.00084 0.00242 D76 -3.13226 -0.00009 0.00000 -0.00405 -0.00406 -3.13631 D77 3.13445 0.00009 0.00000 0.00391 0.00391 3.13836 D78 -0.00463 0.00006 0.00000 0.00249 0.00249 -0.00214 D79 0.00453 0.00001 0.00000 0.00046 0.00046 0.00499 D80 -3.13454 -0.00002 0.00000 -0.00096 -0.00096 -3.13550 D81 0.00182 -0.00003 0.00000 -0.00109 -0.00109 0.00073 D82 -3.14084 -0.00002 0.00000 -0.00090 -0.00089 3.14145 D83 3.13544 0.00009 0.00000 0.00396 0.00395 3.13939 D84 -0.00722 0.00009 0.00000 0.00416 0.00415 -0.00307 D85 0.00583 -0.00001 0.00000 -0.00134 -0.00134 0.00449 D86 3.13919 -0.00000 0.00000 -0.00069 -0.00069 3.13850 D87 -3.13707 0.00004 0.00000 0.00211 0.00210 -3.13496 D88 -0.00370 0.00005 0.00000 0.00275 0.00275 -0.00095 D89 -3.08497 -0.00003 0.00000 -0.00310 -0.00310 -3.08807 D90 0.05736 -0.00006 0.00000 -0.00481 -0.00481 0.05256 D91 0.05798 -0.00009 0.00000 -0.00669 -0.00669 0.05129 D92 -3.08288 -0.00012 0.00000 -0.00839 -0.00839 -3.09127 D93 3.14042 0.00003 0.00000 0.00123 0.00123 -3.14153 D94 -0.00078 -0.00002 0.00000 -0.00070 -0.00070 -0.00148 D95 -0.00370 0.00006 0.00000 0.00266 0.00266 -0.00104 D96 3.13828 0.00002 0.00000 0.00073 0.00073 3.13901 D97 3.13974 -0.00002 0.00000 -0.00094 -0.00093 3.13880 D98 -0.00224 0.00002 0.00000 0.00101 0.00101 -0.00123 D99 -0.00081 -0.00003 0.00000 -0.00112 -0.00112 -0.00193 D100 3.14039 0.00002 0.00000 0.00082 0.00082 3.14121 D101 -3.13976 -0.00002 0.00000 -0.00121 -0.00121 -3.14097 D102 0.00718 -0.00004 0.00000 -0.00210 -0.00209 0.00509 D103 0.00110 0.00001 0.00000 0.00048 0.00048 0.00158 D104 -3.13514 -0.00001 0.00000 -0.00041 -0.00041 -3.13555 D105 3.14024 0.00003 0.00000 0.00147 0.00148 -3.14146 D106 0.00098 -0.00001 0.00000 -0.00027 -0.00027 0.00071 D107 -0.00064 -0.00000 0.00000 -0.00017 -0.00017 -0.00081 D108 -3.13990 -0.00004 0.00000 -0.00191 -0.00192 3.14137 D109 -0.00087 -0.00001 0.00000 -0.00044 -0.00044 -0.00131 D110 -3.14016 -0.00001 0.00000 -0.00030 -0.00030 -3.14045 D111 3.13543 0.00001 0.00000 0.00045 0.00045 3.13588 D112 -0.00386 0.00001 0.00000 0.00059 0.00059 -0.00327 D113 -0.00005 -0.00000 0.00000 -0.00017 -0.00016 -0.00022 D114 -3.14095 -0.00001 0.00000 -0.00063 -0.00063 -3.14158 D115 3.13916 0.00004 0.00000 0.00163 0.00163 3.14078 D116 -0.00174 0.00003 0.00000 0.00117 0.00116 -0.00058 D117 0.00016 0.00000 0.00000 0.00009 0.00009 0.00025 D118 -3.14064 0.00001 0.00000 0.00063 0.00063 -3.14001 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00048 0.00048 -0.00085 D121 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D122 3.14110 -0.00001 0.00000 -0.00033 -0.00033 3.14077 D123 3.14121 0.00001 0.00000 0.00066 0.00066 -3.14131 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003443 0.000002 NO RMS Force 0.000606 0.000001 NO Maximum Displacement 0.337812 0.000006 NO RMS Displacement 0.067078 0.000004 NO Predicted change in Energy=-2.700106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772268 -1.443821 2.617520 2 9 0 -3.563758 -1.132789 1.700956 3 9 0 -6.927528 -1.045904 -1.562772 4 8 0 -0.808993 0.397935 -1.171763 5 7 0 -2.253064 2.015173 0.860026 6 7 0 1.593462 -1.019139 0.215522 7 7 0 -1.984857 2.802682 -0.217935 8 7 0 -3.904470 3.459448 0.791808 9 7 0 8.769804 0.599190 -1.771748 10 6 0 -1.529230 -0.143933 -0.085717 11 6 0 -0.848718 -1.497578 0.286954 12 6 0 -1.448758 0.836848 1.107365 13 6 0 -2.985793 -0.396928 -0.478738 14 6 0 -0.777492 -2.425444 -0.921275 15 6 0 0.514969 -1.302979 0.884355 16 6 0 -3.937627 -0.875965 0.420915 17 6 0 -3.433188 -0.148799 -1.778744 18 6 0 2.689844 -0.889934 1.040559 19 6 0 -5.263664 -1.102010 0.091951 20 6 0 -4.752777 -0.361804 -2.162611 21 6 0 -3.402713 2.415105 1.434673 22 6 0 2.427716 -1.083693 2.377794 23 6 0 -5.647643 -0.836114 -1.214873 24 6 0 3.993830 -0.572592 0.455287 25 6 0 -3.007360 3.649590 -0.206758 26 6 0 5.152466 -0.493098 1.244952 27 6 0 4.103114 -0.341254 -0.925931 28 6 0 6.378852 -0.191751 0.680745 29 6 0 5.324985 -0.039782 -1.502140 30 6 0 6.475721 0.038036 -0.702095 31 6 0 7.735509 0.346580 -1.288091 32 1 0 -1.485753 -1.952103 1.054302 33 1 0 -0.406850 1.143155 1.238331 34 1 0 -1.801495 0.385785 2.035377 35 1 0 -0.131592 -1.996910 -1.688782 36 1 0 -1.771262 -2.581367 -1.348860 37 1 0 -0.372159 -3.397390 -0.631930 38 1 0 -1.068132 1.333854 -1.245631 39 1 0 -2.710605 0.219727 -2.499085 40 1 0 -5.967140 -1.469970 0.828335 41 1 0 -5.089299 -0.165812 -3.174087 42 1 0 -3.816680 1.924784 2.305189 43 1 0 3.108823 -1.040656 3.215976 44 1 0 -3.095073 4.434368 -0.945242 45 1 0 5.097105 -0.672923 2.314123 46 1 0 3.209664 -0.402410 -1.537241 47 1 0 7.267770 -0.133930 1.299943 48 1 0 5.399368 0.137341 -2.570134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442741 0.000000 3 F 8.770407 4.687688 0.000000 4 O 4.500125 4.264312 6.298732 0.000000 5 N 4.919966 3.512086 6.090218 2.971358 0.000000 6 N 2.573773 5.368086 8.704614 3.115197 4.941477 7 N 5.802959 4.654353 6.407042 2.841699 1.361655 8 N 7.017632 4.693749 5.914484 4.776030 2.194932 9 N 9.348805 12.929662 15.784683 9.599678 11.420807 10 C 3.780753 2.882593 5.668938 1.411332 2.465787 11 C 2.839370 3.082842 6.370041 2.392155 3.826228 12 C 3.523489 2.950431 6.378974 2.407565 1.447942 13 C 4.980545 2.372045 4.139271 2.418792 2.854368 14 C 3.986026 4.038605 6.335424 2.834644 5.006938 15 C 1.757812 4.163149 7.838703 2.978860 4.321196 16 C 5.227871 1.358028 3.592131 3.734675 3.374797 17 C 6.220135 3.618508 3.614118 2.748408 3.610897 18 C 2.543756 6.293062 9.964713 4.335301 5.736251 19 C 6.551931 2.340838 2.347275 4.867330 4.401192 20 C 7.385563 4.115257 2.357401 4.136716 4.586384 21 C 5.806970 3.561515 5.778198 4.194027 1.346053 22 C 1.711043 6.029782 10.151358 5.027013 5.815177 23 C 7.501453 3.596199 1.342815 4.993723 4.894712 24 C 3.976526 7.680016 11.116324 5.162976 6.773775 25 C 6.942980 5.178812 6.265313 4.041945 2.092441 26 C 4.687638 8.751554 12.414312 6.494108 7.828247 27 C 4.986606 8.142972 11.071457 4.973493 7.010235 28 C 6.062390 10.039018 13.521194 7.446115 8.911376 29 C 6.298425 9.511269 12.293902 6.158444 8.199359 30 C 6.763514 10.389255 13.474523 7.308705 9.085206 31 C 8.182057 11.781187 14.731569 8.545448 10.352304 32 H 2.792966 2.325412 6.105996 3.306970 4.045466 33 H 3.159893 3.919185 7.426803 2.554531 2.076545 34 H 3.211013 2.350207 6.424377 3.357225 2.059192 35 H 4.434762 4.900693 6.863311 2.541941 5.205178 36 H 4.847239 3.822669 5.384281 3.135852 5.122450 37 H 3.960438 4.555994 7.026295 3.858334 5.921113 38 H 5.101616 4.582013 6.332167 0.973938 2.510388 39 H 6.409168 4.494164 4.501216 2.325869 3.836222 40 H 6.972910 2.579032 2.611431 5.839173 5.093289 41 H 8.338704 5.198881 2.598073 4.759005 5.392123 42 H 5.701184 3.126950 5.784763 4.844239 2.131095 43 H 2.445441 6.843033 11.115970 6.055665 6.605938 44 H 7.886869 6.181849 6.715834 4.644380 3.133763 45 H 4.403470 8.694710 12.639668 6.941191 7.960228 46 H 4.928233 7.543117 10.157628 4.113846 6.436846 47 H 6.755988 10.884876 14.509766 8.463233 9.770283 48 H 7.128947 10.009649 12.424460 6.369230 8.593716 6 7 8 9 10 6 N 0.000000 7 N 5.253434 0.000000 8 N 7.114571 2.266239 0.000000 9 N 7.620244 11.087490 13.243493 0.000000 10 C 3.256983 2.984563 4.404109 10.462553 0.000000 11 C 2.489628 4.476378 5.845050 10.057368 1.560236 12 C 3.673578 2.430705 3.606679 10.619076 1.546561 13 C 4.673192 3.362648 4.162919 11.868369 1.529722 14 C 2.981848 5.411628 6.880742 10.050998 2.543336 15 C 1.300403 4.931595 6.497748 8.877805 2.542278 16 C 5.536752 4.213536 4.351376 12.979316 2.567669 17 C 5.477390 3.639372 4.455255 12.225897 2.547827 18 C 1.378199 6.088682 7.903416 6.862395 4.430079 19 C 6.858740 5.108153 4.810833 14.258530 3.859466 20 C 6.808991 4.632183 4.904099 13.562318 3.840861 21 C 6.184022 2.211706 1.325024 12.718052 3.517129 22 C 2.318526 6.427482 7.953116 7.763560 4.754940 23 C 7.383300 5.258395 5.051462 14.499412 4.326133 24 C 2.453296 6.898580 8.874331 5.398396 5.566024 25 C 6.568327 1.327739 1.355763 12.266040 4.073124 26 C 3.742052 7.996473 9.892222 4.835153 6.821851 27 C 2.839154 6.888323 9.028698 4.835063 5.698087 28 C 4.878623 8.928936 10.912851 3.515246 7.945283 29 C 4.223005 7.947489 10.133590 3.513936 6.999812 30 C 5.078985 8.913981 11.031146 2.592656 8.030708 31 C 6.469218 10.082816 12.227226 1.169402 9.355303 32 H 3.324987 4.947290 5.933295 10.939474 2.137993 33 H 3.118157 2.713826 4.218762 9.673026 2.160888 34 H 4.100173 3.309446 3.926369 11.237976 2.203128 35 H 2.749222 5.351081 7.082358 9.272619 2.820768 36 H 4.026067 5.505688 6.754590 11.018568 2.755938 37 H 3.199674 6.419742 7.843500 10.042276 3.496018 38 H 3.841306 2.013454 4.088291 9.879348 1.934390 39 H 5.237258 3.521649 4.769810 11.509682 2.711501 40 H 7.598782 5.933702 5.343698 15.106931 4.721113 41 H 7.541678 5.214245 5.502241 13.950860 4.713024 42 H 6.504078 3.239204 2.157133 13.296548 3.902365 43 H 3.361473 7.246279 8.678353 7.720958 5.763404 44 H 7.284948 2.103319 2.150101 12.496679 4.914416 45 H 4.098720 8.285248 10.021092 5.639266 7.067346 46 H 2.462650 6.244696 8.423142 5.654498 4.962948 47 H 5.844427 9.825413 11.746894 3.496978 8.905468 48 H 4.856156 8.195344 10.435539 3.494361 7.365929 11 12 13 14 15 11 C 0.000000 12 C 2.546108 0.000000 13 C 2.522857 2.529902 0.000000 14 C 1.525066 3.899811 3.031058 0.000000 15 C 1.501465 2.912871 3.864490 2.488107 0.000000 16 C 3.153681 3.098292 1.394575 3.766804 4.496968 17 C 3.572926 3.638556 1.397049 3.601540 4.900222 18 C 3.668593 4.484893 5.896115 4.269543 2.219254 19 C 4.436919 4.398153 2.451840 4.785796 5.836171 20 C 4.746792 4.800630 2.441084 4.647840 6.157837 21 C 4.811365 2.532976 3.426732 5.989423 5.429109 22 C 3.908699 4.508826 6.159343 4.791399 2.436606 23 C 5.071755 5.081557 2.796465 5.131329 6.527059 24 C 4.932972 5.659814 7.044034 5.300330 3.580509 25 C 5.603287 3.473856 4.055706 6.510675 6.174567 26 C 6.159622 6.735268 8.319352 6.602339 4.721474 27 C 5.227697 6.028723 7.103217 5.306994 4.132413 28 C 7.355136 7.906421 9.438384 7.666101 5.971718 29 C 6.590951 7.311743 8.381166 6.577918 5.516093 30 C 7.548757 8.167595 9.474140 7.663280 6.312346 31 C 8.920238 9.504174 10.777485 8.960461 7.718599 32 H 1.096006 2.789701 2.649322 2.151416 2.110244 33 H 2.841450 1.093868 3.459933 4.187621 2.637920 34 H 2.740771 1.090453 2.887209 4.206350 3.089140 35 H 2.160356 4.193274 3.488641 1.090823 2.742374 36 H 2.168311 4.221521 2.646501 1.093033 3.442147 37 H 2.163502 4.702444 3.982126 1.092105 2.733618 38 H 3.227068 2.434847 2.694653 3.784442 3.741114 39 H 3.765338 3.870346 2.130210 3.636391 4.916362 40 H 5.147047 5.080851 3.427577 5.559362 6.484501 41 H 5.633376 5.708738 3.426814 5.364026 7.012268 42 H 4.959298 2.868004 3.719002 6.210573 5.585733 43 H 4.944702 5.361231 7.156091 5.842766 3.497621 44 H 6.461610 4.457095 4.854996 7.240772 7.021180 45 H 6.335793 6.825246 8.556254 6.931811 4.841196 46 H 4.582308 5.498236 6.285233 4.513258 3.733167 47 H 8.292349 8.772534 10.410016 8.655118 6.865836 48 H 7.062188 7.804495 8.658540 6.887685 6.153485 16 17 18 19 20 16 C 0.000000 17 C 2.371019 0.000000 18 C 6.656389 6.781539 0.000000 19 C 1.384806 2.785454 8.012685 0.000000 20 C 2.757434 1.390697 8.119842 2.427337 0.000000 21 C 3.484965 4.111031 6.942468 4.199540 4.740711 22 C 6.662590 7.245759 1.376390 8.023885 8.526188 23 C 2.366758 2.386244 8.637335 1.387779 1.387070 24 C 7.937331 7.767310 1.464114 9.279736 9.132413 25 C 4.662620 4.132824 7.390617 5.268571 4.791985 26 C 9.135393 9.109047 2.502751 10.497425 10.475808 27 C 8.170277 7.586843 2.483035 9.452585 8.941846 28 C 10.342408 10.115684 3.771698 11.692880 11.490290 29 C 9.497016 8.763218 3.759261 10.760527 10.104514 30 C 10.513532 9.968980 4.269758 11.821310 11.330143 31 C 11.860751 11.190440 5.693006 13.152240 12.538895 32 H 2.751534 3.882083 4.308596 3.990162 4.852941 33 H 4.148663 4.464372 3.709727 5.472074 5.720000 34 H 2.959993 4.182789 4.773809 4.239935 5.185755 35 H 4.493689 3.784725 4.078627 5.505453 4.924778 36 H 3.276222 2.977278 5.335891 4.057253 3.805007 37 H 4.492063 4.608517 4.296558 5.451568 5.545051 38 H 3.986813 2.841823 4.928923 5.032400 4.158451 39 H 3.351496 1.084818 6.551738 3.870216 2.149851 40 H 2.153545 3.868238 8.678989 1.082836 3.412986 41 H 3.841185 2.165634 8.877086 3.402040 1.083855 42 H 3.377768 4.596229 7.201166 4.019163 5.105488 43 H 7.582344 8.278922 2.220518 8.936544 9.549596 44 H 5.547605 4.670596 8.109060 6.035730 5.218547 45 H 9.233192 9.475873 2.732026 10.605078 10.823960 46 H 7.425793 6.652077 2.674499 8.656847 7.987065 47 H 11.264289 11.135036 4.647174 12.626688 12.511385 48 H 9.856604 8.872555 4.629678 11.059970 10.172575 21 22 23 24 25 21 C 0.000000 22 C 6.864762 0.000000 23 C 4.757123 8.841943 0.000000 24 C 8.037063 2.531792 9.788610 0.000000 25 C 2.091543 7.656626 5.301785 8.202548 0.000000 26 C 9.037960 3.009384 11.082000 1.404395 9.265640 27 C 8.337110 3.777932 9.767581 1.404714 8.185530 28 C 10.151016 4.391698 12.192012 2.425737 10.180597 29 C 9.530165 4.953565 11.005236 2.426392 9.204209 30 C 10.382663 5.208679 12.165649 2.805740 10.159602 31 C 11.651276 6.607349 13.435508 4.228995 11.291076 32 H 4.784550 4.221493 4.869899 5.682227 5.940078 33 H 3.260614 3.780474 6.115687 4.787790 3.890136 34 H 2.653843 4.490305 5.181700 6.082843 4.139288 35 H 6.318392 4.890916 5.656753 4.862594 6.507642 36 H 5.947639 5.810542 4.253256 6.366036 6.454236 37 H 6.873151 4.717089 5.893275 5.312568 7.535582 38 H 3.715292 5.585221 5.067704 5.670196 3.194135 39 H 4.557757 7.203137 3.374936 7.369228 4.136036 40 H 4.694437 8.545386 2.162996 10.008265 6.003467 41 H 5.544941 9.389962 2.144661 9.789845 5.262776 42 H 1.081472 6.931716 4.833820 8.406135 3.152750 43 H 7.583892 1.080883 9.815801 2.936619 8.433339 44 H 3.136249 8.484854 5.862277 8.791113 1.081170 45 H 9.086047 2.701560 11.310616 2.163921 9.524774 46 H 7.777801 4.050072 8.873776 2.148033 7.539250 47 H 10.971551 5.048756 13.176693 3.409479 11.052758 48 H 9.934954 5.899460 11.172323 3.410676 9.412467 26 27 28 29 30 26 C 0.000000 27 C 2.415973 0.000000 28 C 1.383172 2.789756 0.000000 29 C 2.789583 1.384150 2.428727 0.000000 30 C 2.413317 2.413136 1.405144 1.403681 0.000000 31 C 3.713957 3.714642 2.450843 2.450657 1.423256 32 H 6.799337 6.144232 8.067862 7.521869 8.392297 33 H 5.795115 5.217976 6.938201 6.462465 7.235766 34 H 7.053707 6.645475 8.311839 7.967550 8.725078 35 H 6.228123 4.610410 7.159549 5.799950 6.983634 36 H 7.682886 6.301212 8.732349 7.539222 8.677114 37 H 6.517597 5.427197 7.587844 6.669951 7.661627 38 H 6.945257 5.445180 7.841937 6.544052 7.673610 39 H 8.738066 7.015432 9.638405 8.101354 9.362198 40 H 11.170204 10.284039 12.412862 11.618461 12.626998 41 H 11.159245 9.464959 12.098714 10.548393 11.828017 42 H 9.349644 8.848628 10.538853 10.095807 10.887474 43 H 2.891580 4.316615 4.223876 5.307895 5.277391 44 H 9.853870 8.638335 10.667711 9.551205 10.535034 45 H 1.085600 3.405285 2.131273 3.875133 3.391697 46 H 3.394598 1.084294 3.873963 2.146465 3.399792 47 H 2.146285 3.874602 1.084861 3.411003 2.159877 48 H 3.874699 2.147727 3.411144 1.085134 2.158232 31 32 33 34 35 31 C 0.000000 32 H 9.787871 0.000000 33 H 8.562438 3.283066 0.000000 34 H 10.099576 2.554980 1.775930 0.000000 35 H 8.218502 3.059456 4.301601 4.726011 0.000000 36 H 9.947626 2.500536 4.735741 4.500885 1.773599 37 H 8.954448 2.484416 4.910766 4.844579 1.770919 38 H 8.858928 4.032569 2.577543 3.493089 3.488192 39 H 10.516838 4.340930 4.486456 4.627678 3.495908 40 H 13.983622 4.512908 6.157381 4.717348 6.377081 41 H 12.972865 5.835722 6.565680 6.184854 5.489800 42 H 12.200634 4.693421 3.657332 2.549958 6.701595 43 H 6.604337 5.158846 4.586944 5.247835 5.955784 44 H 11.581410 6.882957 4.777721 5.191190 7.120141 45 H 4.580011 6.823303 5.894827 6.984930 6.716805 46 H 4.594163 5.582525 4.813704 6.204560 3.705319 47 H 2.673497 8.943727 7.780394 9.113865 8.194738 48 H 2.673008 8.056501 7.016284 8.551309 5.993608 36 37 38 39 40 36 H 0.000000 37 H 1.771263 0.000000 38 H 3.979196 4.821377 0.000000 39 H 3.170411 4.694479 2.347369 0.000000 40 H 4.856003 6.095173 6.013571 4.952961 0.000000 41 H 4.491739 6.257561 4.705074 2.502490 4.300095 42 H 6.151521 6.986912 4.529022 5.216481 4.281347 43 H 6.857605 5.698930 6.556766 8.253255 9.394585 44 H 7.150938 8.297521 3.716437 4.508375 6.801144 45 H 8.014616 6.783420 7.396563 9.215428 11.191977 46 H 5.439942 4.755939 4.625926 6.030073 9.536738 47 H 9.731917 8.529409 8.838642 10.682960 13.310531 48 H 7.765361 7.039992 6.709286 8.110702 11.972074 41 42 43 44 45 41 H 0.000000 42 H 6.001051 0.000000 43 H 10.431081 7.588541 0.000000 44 H 5.486925 4.169416 9.261746 0.000000 45 H 11.581901 9.284596 2.214009 10.189193 0.000000 46 H 8.462153 8.339642 4.796936 7.968349 4.297512 47 H 13.142112 11.318739 4.667995 11.545506 2.455781 48 H 10.510414 10.578246 6.333510 9.657134 4.960227 46 47 48 46 H 0.000000 47 H 4.958821 0.000000 48 H 2.480525 4.306043 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): 0.2887644 0.0608336 0.0594737 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3099.4809449347 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.009288 -0.006872 -0.010430 Rot= 1.000000 0.000772 0.000145 -0.000481 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2095 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3465 3262. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28968830 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000136735 0.000058597 -0.000517240 2 9 -0.000369454 0.000786055 -0.000464503 3 9 -0.000859513 -0.000187758 -0.000230304 4 8 0.000873277 -0.001055533 0.000194267 5 7 -0.000382156 0.000719080 -0.000410726 6 7 0.000758388 0.000234384 -0.000613117 7 7 0.000340495 -0.000282590 -0.000552381 8 7 -0.001256400 0.001161514 0.000318053 9 7 0.000204884 0.000069677 -0.000023581 10 6 -0.000416920 -0.000833275 0.000271615 11 6 -0.000157171 0.000554724 -0.000003866 12 6 0.000766259 -0.000523421 -0.000592354 13 6 -0.000068582 0.000385887 -0.000189304 14 6 0.000161908 0.000302035 0.000164404 15 6 -0.000522612 0.000127766 0.000937770 16 6 0.000265822 -0.000193620 0.001114593 17 6 0.000293532 0.000488287 0.000574611 18 6 -0.000109806 -0.000107191 -0.000312854 19 6 -0.000420030 -0.000079105 -0.000292654 20 6 -0.000570490 -0.000017599 -0.000140474 21 6 0.000632581 -0.000123967 -0.001318236 22 6 -0.000205409 -0.000131796 0.000220246 23 6 0.001359331 0.000300636 0.000449580 24 6 -0.000343823 -0.000040866 -0.000297668 25 6 -0.000095797 -0.001277549 0.001625740 26 6 -0.000113220 0.000008185 0.000058746 27 6 -0.000186081 -0.000214299 0.000868177 28 6 0.000217947 0.000069774 -0.000254436 29 6 0.000269847 0.000098237 -0.000305464 30 6 0.000082246 -0.000004763 0.000305035 31 6 -0.000197747 -0.000062167 -0.000107725 32 1 0.000461579 -0.000005761 -0.000422335 33 1 -0.000009248 0.000020690 0.000113276 34 1 -0.000516682 -0.000383237 0.000156874 35 1 0.000051222 -0.000058978 -0.000362394 36 1 0.000132418 -0.000053205 0.000030582 37 1 0.000098915 -0.000006956 -0.000061128 38 1 0.000242922 0.000398809 0.000291105 39 1 -0.000391568 -0.000337938 -0.000330041 40 1 0.000061793 -0.000022050 -0.000021846 41 1 0.000117263 0.000006817 0.000056511 42 1 -0.000071610 0.000310050 -0.000012601 43 1 -0.000155434 0.000027869 0.000021488 44 1 -0.000029226 -0.000153493 0.000177323 45 1 0.000058752 0.000042719 -0.000080294 46 1 -0.000042942 0.000011097 -0.000132130 47 1 -0.000067186 -0.000009591 -0.000032470 48 1 -0.000029010 -0.000016183 0.000132130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625740 RMS 0.000443259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760574 RMS 0.000376051 Search for a local minimum. Step number 2 out of a maximum of 270 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= -8.58D-05 DEPred=-2.70D-04 R= 3.18D-01 Trust test= 3.18D-01 RLast= 2.29D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00584 0.00760 Eigenvalues --- 0.01075 0.01228 0.01254 0.01395 0.01623 Eigenvalues --- 0.01673 0.01696 0.01758 0.01763 0.01801 Eigenvalues --- 0.01953 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02148 0.02160 0.02171 0.02173 0.02186 Eigenvalues --- 0.02200 0.02208 0.02215 0.02229 0.02236 Eigenvalues --- 0.02254 0.02258 0.02271 0.02324 0.02344 Eigenvalues --- 0.02448 0.02492 0.02524 0.03806 0.04464 Eigenvalues --- 0.04878 0.04952 0.05389 0.05627 0.05689 Eigenvalues --- 0.05769 0.06420 0.06985 0.09264 0.12577 Eigenvalues --- 0.14585 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16805 Eigenvalues --- 0.16900 0.17740 0.18307 0.21884 0.21981 Eigenvalues --- 0.22334 0.22523 0.23309 0.23627 0.23859 Eigenvalues --- 0.23883 0.24070 0.24567 0.24671 0.24765 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26310 0.27350 0.28540 0.29067 Eigenvalues --- 0.29483 0.29910 0.32352 0.33219 0.33986 Eigenvalues --- 0.34321 0.34446 0.34547 0.34710 0.34788 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35913 Eigenvalues --- 0.36487 0.38523 0.41380 0.41530 0.42243 Eigenvalues --- 0.42747 0.43028 0.43824 0.44984 0.45143 Eigenvalues --- 0.46655 0.46700 0.46853 0.47048 0.47178 Eigenvalues --- 0.47586 0.48001 0.48399 0.48537 0.50585 Eigenvalues --- 0.52434 0.52587 0.54371 0.55669 0.57585 Eigenvalues --- 0.60201 0.64254 1.21991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.27953892D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42664 0.57336 Iteration 1 RMS(Cart)= 0.04847656 RMS(Int)= 0.00061306 Iteration 2 RMS(Cart)= 0.00109719 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32178 -0.00053 0.00180 -0.00403 -0.00223 3.31955 R2 3.23340 -0.00035 0.00204 -0.00404 -0.00200 3.23141 R3 2.56630 -0.00069 0.00174 -0.00365 -0.00191 2.56439 R4 2.53755 0.00091 -0.00246 0.00502 0.00256 2.54012 R5 2.66703 -0.00005 -0.00313 0.00514 0.00201 2.66904 R6 1.84048 0.00029 0.00008 0.00019 0.00027 1.84075 R7 2.57316 -0.00071 -0.00156 0.00183 0.00027 2.57342 R8 2.73621 0.00081 -0.00080 0.00255 0.00175 2.73796 R9 2.54367 0.00013 0.00220 -0.00352 -0.00131 2.54236 R10 2.45741 0.00069 -0.00215 0.00420 0.00205 2.45946 R11 2.60442 -0.00019 -0.00189 0.00295 0.00105 2.60547 R12 2.50906 0.00031 0.00090 -0.00119 -0.00029 2.50877 R13 2.50393 -0.00025 -0.00333 0.00530 0.00197 2.50590 R14 2.56202 -0.00043 -0.00169 0.00233 0.00064 2.56266 R15 2.20985 0.00021 -0.00071 0.00128 0.00057 2.21042 R16 2.94842 -0.00074 -0.00118 0.00036 -0.00082 2.94759 R17 2.92258 -0.00078 -0.00090 -0.00012 -0.00102 2.92156 R18 2.89076 0.00023 -0.00008 0.00059 0.00051 2.89127 R19 2.88196 0.00008 -0.00036 0.00077 0.00040 2.88236 R20 2.83736 -0.00024 -0.00114 0.00146 0.00032 2.83768 R21 2.07115 -0.00056 0.00106 -0.00273 -0.00167 2.06948 R22 2.06711 0.00001 0.00044 -0.00072 -0.00028 2.06683 R23 2.06066 0.00046 0.00090 -0.00072 0.00017 2.06083 R24 2.63536 0.00038 -0.00037 0.00113 0.00076 2.63613 R25 2.64004 0.00006 -0.00070 0.00126 0.00056 2.64060 R26 2.06136 0.00026 -0.00016 0.00071 0.00055 2.06190 R27 2.06553 -0.00013 0.00016 -0.00048 -0.00032 2.06521 R28 2.06378 0.00003 0.00022 -0.00032 -0.00010 2.06368 R29 2.61690 0.00013 -0.00006 0.00027 0.00021 2.61711 R30 2.62804 0.00022 -0.00023 0.00065 0.00042 2.62845 R31 2.05001 -0.00016 0.00019 -0.00058 -0.00039 2.04962 R32 2.60100 0.00024 0.00024 -0.00015 0.00010 2.60110 R33 2.76677 -0.00020 -0.00017 -0.00003 -0.00020 2.76657 R34 2.62252 -0.00034 0.00005 -0.00054 -0.00048 2.62204 R35 2.04626 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62118 -0.00025 -0.00009 -0.00018 -0.00028 2.62090 R37 2.04819 -0.00009 -0.00012 0.00005 -0.00007 2.04812 R38 2.04369 -0.00013 0.00036 -0.00081 -0.00045 2.04324 R39 2.04257 -0.00008 -0.00009 0.00002 -0.00007 2.04250 R40 2.65392 0.00011 -0.00130 0.00230 0.00101 2.65493 R41 2.65452 -0.00053 -0.00171 0.00216 0.00045 2.65497 R42 2.04311 -0.00023 -0.00031 0.00015 -0.00016 2.04295 R43 2.61382 0.00025 0.00049 -0.00052 -0.00002 2.61379 R44 2.05149 -0.00009 0.00083 -0.00152 -0.00069 2.05079 R45 2.61566 0.00032 0.00068 -0.00074 -0.00006 2.61560 R46 2.04902 0.00011 0.00058 -0.00079 -0.00021 2.04881 R47 2.65534 -0.00022 -0.00131 0.00190 0.00060 2.65593 R48 2.05009 -0.00007 0.00029 -0.00060 -0.00031 2.04978 R49 2.65257 -0.00003 -0.00087 0.00142 0.00055 2.65312 R50 2.05061 -0.00014 0.00014 -0.00045 -0.00032 2.05029 R51 2.68956 0.00006 0.00189 -0.00306 -0.00117 2.68839 A1 1.55741 0.00005 -0.00169 0.00282 0.00113 1.55854 A2 1.86663 -0.00006 -0.00011 -0.00005 -0.00015 1.86647 A3 2.09033 0.00066 -0.00055 0.00247 0.00192 2.09224 A4 1.91173 -0.00014 -0.00094 0.00111 0.00018 1.91190 A5 2.26959 -0.00053 0.00093 -0.00283 -0.00190 2.26769 A6 1.95232 -0.00039 0.00118 -0.00273 -0.00156 1.95076 A7 1.78293 -0.00080 -0.00297 0.00295 -0.00002 1.78292 A8 1.78986 -0.00149 -0.00391 0.00275 -0.00115 1.78870 A9 1.86954 -0.00146 -0.00314 -0.00028 -0.00343 1.86612 A10 1.90033 0.00065 -0.00091 0.00243 0.00152 1.90185 A11 1.93019 0.00086 0.00251 0.00110 0.00361 1.93380 A12 1.92116 0.00040 0.00085 -0.00162 -0.00076 1.92040 A13 1.91047 0.00132 0.00055 0.00469 0.00524 1.91571 A14 1.93118 -0.00176 0.00004 -0.00614 -0.00609 1.92508 A15 1.93798 0.00013 -0.00208 0.00363 0.00156 1.93954 A16 1.95922 -0.00031 -0.00235 0.00205 -0.00030 1.95892 A17 1.84785 0.00021 0.00126 0.00019 0.00145 1.84929 A18 1.93013 0.00003 -0.00144 0.00155 0.00013 1.93026 A19 1.90658 -0.00001 0.00416 -0.00582 -0.00166 1.90492 A20 1.87872 -0.00004 0.00088 -0.00217 -0.00129 1.87743 A21 1.93414 0.00003 0.00045 -0.00096 -0.00052 1.93362 A22 1.89829 0.00026 0.00241 -0.00079 0.00162 1.89991 A23 1.87791 -0.00025 -0.00049 -0.00249 -0.00299 1.87492 A24 1.89600 0.00012 -0.00260 0.00659 0.00398 1.89999 A25 1.95775 -0.00026 -0.00057 -0.00196 -0.00253 1.95522 A26 1.89869 0.00012 0.00096 -0.00047 0.00050 1.89919 A27 2.14236 -0.00089 0.00122 -0.00419 -0.00299 2.13937 A28 2.11137 0.00103 -0.00100 0.00398 0.00296 2.11434 A29 2.02944 -0.00014 -0.00022 0.00016 -0.00007 2.02937 A30 1.92417 0.00034 -0.00321 0.00666 0.00345 1.92762 A31 1.93291 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92720 -0.00000 0.00104 -0.00179 -0.00075 1.92645 A33 1.89562 -0.00017 0.00076 -0.00181 -0.00105 1.89457 A34 1.89260 -0.00016 0.00034 -0.00110 -0.00076 1.89184 A35 1.89034 -0.00004 0.00101 -0.00196 -0.00095 1.88939 A36 1.98582 0.00020 0.00055 -0.00036 0.00018 1.98600 A37 2.11164 -0.00031 0.00043 -0.00147 -0.00104 2.11060 A38 2.18572 0.00010 -0.00101 0.00187 0.00086 2.18659 A39 2.07730 0.00002 0.00030 -0.00051 -0.00022 2.07708 A40 2.04503 -0.00003 -0.00035 0.00044 0.00008 2.04512 A41 2.16082 0.00001 0.00004 0.00002 0.00006 2.16088 A42 2.13355 -0.00004 -0.00014 0.00020 0.00006 2.13361 A43 2.05434 0.00053 -0.00228 0.00568 0.00340 2.05774 A44 2.09529 -0.00050 0.00241 -0.00588 -0.00347 2.09182 A45 2.00083 0.00009 -0.00060 0.00121 0.00061 2.00144 A46 2.08235 -0.00017 -0.00276 0.00420 0.00145 2.08380 A47 2.20000 0.00007 0.00336 -0.00541 -0.00205 2.19795 A48 2.04582 -0.00005 0.00079 -0.00148 -0.00069 2.04514 A49 2.11298 -0.00001 0.00043 -0.00075 -0.00032 2.11266 A50 2.12438 0.00006 -0.00122 0.00223 0.00101 2.12538 A51 2.06683 0.00002 0.00114 -0.00192 -0.00079 2.06604 A52 2.12293 -0.00011 0.00065 -0.00143 -0.00078 2.12216 A53 2.09343 0.00009 -0.00179 0.00335 0.00156 2.09499 A54 1.92887 0.00100 0.00308 -0.00263 0.00044 1.92932 A55 2.13632 -0.00024 -0.00086 0.00112 0.00025 2.13657 A56 2.21796 -0.00076 -0.00221 0.00146 -0.00076 2.21719 A57 1.92837 0.00004 0.00056 -0.00093 -0.00038 1.92800 A58 2.10528 -0.00015 0.00052 -0.00133 -0.00081 2.10447 A59 2.24950 0.00011 -0.00108 0.00227 0.00119 2.25069 A60 2.06889 -0.00012 0.00051 -0.00109 -0.00058 2.06831 A61 2.08440 -0.00008 0.00109 -0.00195 -0.00086 2.08354 A62 2.12990 0.00020 -0.00160 0.00304 0.00143 2.13133 A63 2.12031 0.00030 0.00278 -0.00392 -0.00114 2.11918 A64 2.09214 -0.00015 -0.00250 0.00383 0.00133 2.09347 A65 2.07073 -0.00015 -0.00028 0.00009 -0.00019 2.07054 A66 2.01122 0.00142 0.00467 -0.00417 0.00050 2.01172 A67 2.11732 -0.00066 -0.00176 0.00132 -0.00044 2.11688 A68 2.15460 -0.00076 -0.00290 0.00284 -0.00006 2.15454 A69 2.11118 0.00007 0.00030 -0.00031 -0.00001 2.11117 A70 2.09708 0.00002 -0.00114 0.00203 0.00088 2.09797 A71 2.07492 -0.00010 0.00084 -0.00171 -0.00087 2.07405 A72 2.11049 0.00015 -0.00101 0.00202 0.00101 2.11150 A73 2.07255 0.00001 -0.00254 0.00438 0.00184 2.07439 A74 2.10015 -0.00016 0.00356 -0.00641 -0.00285 2.09730 A75 2.09230 0.00003 0.00128 -0.00204 -0.00076 2.09154 A76 2.10052 -0.00003 0.00152 -0.00262 -0.00110 2.09942 A77 2.09036 0.00000 -0.00280 0.00466 0.00186 2.09222 A78 2.09265 0.00002 0.00250 -0.00412 -0.00162 2.09103 A79 2.10108 -0.00003 0.00034 -0.00065 -0.00031 2.10077 A80 2.08945 0.00001 -0.00284 0.00477 0.00193 2.09139 A81 2.08901 -0.00012 -0.00277 0.00435 0.00158 2.09059 A82 2.09632 0.00014 0.00086 -0.00111 -0.00025 2.09607 A83 2.09785 -0.00002 0.00191 -0.00324 -0.00133 2.09652 A84 3.14351 -0.00014 -0.00153 -0.00211 -0.00364 3.13988 A85 3.14273 -0.00005 -0.00061 -0.00062 -0.00123 3.14151 D1 0.00636 0.00003 0.00055 0.00032 0.00087 0.00723 D2 -3.13122 0.00000 0.00553 -0.00921 -0.00369 -3.13491 D3 -0.00582 -0.00004 -0.00071 -0.00021 -0.00092 -0.00674 D4 -3.14056 -0.00005 -0.00037 -0.00101 -0.00137 3.14125 D5 -2.87578 0.00067 0.01621 -0.01397 0.00224 -2.87354 D6 -0.79874 0.00068 0.01498 -0.01474 0.00024 -0.79850 D7 1.32667 -0.00053 0.01603 -0.02008 -0.00405 1.32262 D8 3.00680 0.00004 -0.00006 0.00281 0.00276 3.00956 D9 0.01196 0.00015 0.00334 -0.00163 0.00173 0.01368 D10 -1.04085 -0.00014 0.00496 -0.00615 -0.00118 -1.04203 D11 1.04224 0.00018 0.00355 0.00087 0.00442 1.04667 D12 3.09618 0.00033 0.00571 -0.00148 0.00423 3.10042 D13 1.91976 -0.00020 0.00054 -0.00014 0.00040 1.92016 D14 -2.28034 0.00013 -0.00087 0.00687 0.00601 -2.27433 D15 -0.22640 0.00027 0.00129 0.00453 0.00581 -0.22058 D16 -0.01816 -0.00020 -0.00384 0.00136 -0.00248 -0.02063 D17 3.13121 0.00006 -0.00438 0.00814 0.00377 3.13499 D18 -2.99319 -0.00022 0.00022 -0.00433 -0.00410 -2.99729 D19 0.15618 0.00004 -0.00031 0.00246 0.00215 0.15833 D20 -0.00495 -0.00001 -0.00022 -0.00032 -0.00055 -0.00550 D21 3.13244 0.00002 -0.00543 0.00967 0.00424 3.13668 D22 0.00031 -0.00002 -0.00035 0.00017 -0.00018 0.00013 D23 3.13992 0.00003 0.00147 -0.00135 0.00013 3.14004 D24 -0.00231 -0.00007 -0.00201 0.00153 -0.00047 -0.00279 D25 3.12971 -0.00004 -0.00183 0.00195 0.00012 3.12982 D26 0.01545 0.00013 0.00237 -0.00036 0.00201 0.01746 D27 -3.13438 -0.00014 0.00294 -0.00755 -0.00460 -3.13897 D28 -0.00808 -0.00004 -0.00015 -0.00077 -0.00093 -0.00901 D29 -3.13987 -0.00006 -0.00034 -0.00119 -0.00153 -3.14141 D30 -0.96823 -0.00001 0.03109 -0.01828 0.01282 -0.95541 D31 1.20238 -0.00012 0.02591 -0.01196 0.01395 1.21633 D32 -3.03560 -0.00020 0.02648 -0.01337 0.01311 -3.02248 D33 -3.03177 -0.00017 0.03353 -0.02014 0.01339 -3.01838 D34 -0.86116 -0.00027 0.02835 -0.01382 0.01453 -0.84664 D35 1.18405 -0.00035 0.02892 -0.01523 0.01369 1.19774 D36 1.12517 0.00091 0.03257 -0.01451 0.01806 1.14323 D37 -2.98741 0.00080 0.02739 -0.00819 0.01920 -2.96821 D38 -0.94220 0.00072 0.02796 -0.00960 0.01836 -0.92384 D39 1.25410 0.00098 0.01814 0.01571 0.03385 1.28796 D40 -0.83036 0.00057 0.01654 0.01313 0.02967 -0.80069 D41 -2.92984 0.00050 0.01744 0.01054 0.02798 -2.90186 D42 -2.98460 -0.00018 0.01430 0.01587 0.03017 -2.95444 D43 1.21412 -0.00058 0.01270 0.01329 0.02599 1.24010 D44 -0.88536 -0.00065 0.01360 0.01070 0.02429 -0.86107 D45 -0.87071 0.00059 0.01559 0.01666 0.03225 -0.83846 D46 -2.95517 0.00019 0.01399 0.01408 0.02806 -2.92711 D47 1.22853 0.00012 0.01489 0.01148 0.02637 1.25490 D48 -3.09222 0.00039 0.03023 0.02582 0.05606 -3.03616 D49 0.04471 0.00011 0.03075 0.01372 0.04448 0.08919 D50 1.13514 0.00086 0.03223 0.02265 0.05487 1.19001 D51 -2.01111 0.00058 0.03275 0.01055 0.04329 -1.96782 D52 -0.98508 0.00062 0.03078 0.02555 0.05632 -0.92876 D53 2.15186 0.00034 0.03129 0.01344 0.04474 2.19659 D54 1.12841 -0.00025 -0.00506 0.00031 -0.00475 1.12366 D55 -0.97001 -0.00027 -0.00400 -0.00166 -0.00566 -0.97567 D56 -3.06379 -0.00024 -0.00603 0.00207 -0.00396 -3.06775 D57 -1.05859 0.00004 0.00055 -0.00615 -0.00561 -1.06420 D58 3.12617 0.00002 0.00160 -0.00812 -0.00652 3.11966 D59 1.03239 0.00006 -0.00042 -0.00439 -0.00481 1.02758 D60 -3.12322 0.00007 -0.00223 -0.00085 -0.00308 -3.12631 D61 1.06154 0.00005 -0.00118 -0.00282 -0.00399 1.05755 D62 -1.03224 0.00009 -0.00320 0.00091 -0.00229 -1.03453 D63 1.79173 0.00001 0.00050 -0.00207 -0.00157 1.79016 D64 -1.34537 -0.00002 0.00606 -0.01274 -0.00668 -1.35205 D65 -2.31650 -0.00003 -0.00501 0.00537 0.00035 -2.31615 D66 0.82958 -0.00007 0.00055 -0.00530 -0.00476 0.82482 D67 -0.23495 -0.00005 -0.00026 -0.00212 -0.00237 -0.23733 D68 2.91113 -0.00008 0.00531 -0.01279 -0.00748 2.90364 D69 -0.00150 0.00028 0.00281 0.00032 0.00314 0.00164 D70 3.13172 -0.00009 0.00080 -0.00572 -0.00490 3.12682 D71 -3.13864 0.00055 0.00232 0.01188 0.01419 -3.12445 D72 -0.00542 0.00018 0.00030 0.00584 0.00614 0.00072 D73 -3.13481 0.00009 -0.00097 0.00575 0.00479 -3.13001 D74 0.00965 0.00029 0.00184 0.00689 0.00876 0.01841 D75 0.00242 -0.00018 -0.00048 -0.00562 -0.00610 -0.00368 D76 -3.13631 0.00003 0.00233 -0.00447 -0.00214 -3.13845 D77 3.13836 -0.00043 -0.00224 -0.00787 -0.01010 3.12825 D78 -0.00214 -0.00034 -0.00143 -0.00668 -0.00811 -0.01025 D79 0.00499 -0.00006 -0.00026 -0.00193 -0.00219 0.00280 D80 -3.13550 0.00002 0.00055 -0.00075 -0.00020 -3.13570 D81 0.00073 0.00007 0.00063 0.00161 0.00224 0.00296 D82 3.14145 0.00011 0.00051 0.00254 0.00305 -3.13869 D83 3.13939 -0.00014 -0.00227 0.00045 -0.00179 3.13760 D84 -0.00307 -0.00010 -0.00238 0.00139 -0.00098 -0.00405 D85 0.00449 0.00004 0.00077 0.00006 0.00083 0.00532 D86 3.13850 0.00005 0.00040 0.00093 0.00133 3.13983 D87 -3.13496 -0.00001 -0.00121 0.00169 0.00049 -3.13447 D88 -0.00095 0.00000 -0.00158 0.00256 0.00099 0.00004 D89 -3.08807 -0.00010 0.00178 -0.00707 -0.00529 -3.09336 D90 0.05256 -0.00008 0.00276 -0.00816 -0.00540 0.04716 D91 0.05129 -0.00005 0.00383 -0.00877 -0.00494 0.04636 D92 -3.09127 -0.00003 0.00481 -0.00986 -0.00505 -3.09632 D93 -3.14153 -0.00002 -0.00071 0.00089 0.00018 -3.14135 D94 -0.00148 -0.00006 0.00040 -0.00252 -0.00212 -0.00360 D95 -0.00104 -0.00010 -0.00152 -0.00031 -0.00183 -0.00287 D96 3.13901 -0.00014 -0.00042 -0.00371 -0.00413 3.13487 D97 3.13880 0.00001 0.00054 -0.00077 -0.00023 3.13857 D98 -0.00123 0.00005 -0.00058 0.00267 0.00209 0.00086 D99 -0.00193 -0.00003 0.00065 -0.00168 -0.00104 -0.00297 D100 3.14121 0.00001 -0.00047 0.00175 0.00129 -3.14068 D101 -3.14097 0.00002 0.00069 -0.00067 0.00002 -3.14094 D102 0.00509 0.00000 0.00120 -0.00189 -0.00069 0.00439 D103 0.00158 -0.00000 -0.00027 0.00041 0.00013 0.00171 D104 -3.13555 -0.00001 0.00024 -0.00082 -0.00058 -3.13614 D105 -3.14146 -0.00002 -0.00085 0.00086 0.00001 -3.14145 D106 0.00071 -0.00001 0.00015 -0.00065 -0.00050 0.00021 D107 -0.00081 -0.00000 0.00010 -0.00020 -0.00010 -0.00091 D108 3.14137 0.00000 0.00110 -0.00171 -0.00061 3.14075 D109 -0.00131 0.00000 0.00025 -0.00031 -0.00006 -0.00137 D110 -3.14045 -0.00000 0.00017 -0.00040 -0.00023 -3.14069 D111 3.13588 0.00002 -0.00026 0.00091 0.00065 3.13653 D112 -0.00327 0.00001 -0.00034 0.00082 0.00048 -0.00279 D113 -0.00022 0.00000 0.00009 -0.00010 -0.00001 -0.00023 D114 -3.14158 0.00001 0.00036 -0.00042 -0.00007 3.14154 D115 3.14078 -0.00000 -0.00093 0.00144 0.00051 3.14129 D116 -0.00058 0.00000 -0.00067 0.00112 0.00045 -0.00013 D117 0.00025 -0.00000 -0.00005 -0.00000 -0.00005 0.00020 D118 -3.14001 -0.00001 -0.00036 0.00037 0.00001 -3.14000 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00085 0.00000 -0.00027 0.00046 0.00018 -0.00067 D121 0.00051 0.00000 -0.00012 0.00020 0.00009 0.00059 D122 3.14077 0.00001 0.00019 -0.00017 0.00002 3.14079 D123 -3.14131 -0.00000 -0.00038 0.00052 0.00014 -3.14117 D124 -0.00105 0.00000 -0.00007 0.00015 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.001761 0.000002 NO RMS Force 0.000376 0.000001 NO Maximum Displacement 0.274635 0.000006 NO RMS Displacement 0.048656 0.000004 NO Predicted change in Energy=-1.681391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769238 -1.448129 2.592021 2 9 0 -3.565047 -0.988868 1.731112 3 9 0 -6.950837 -0.999141 -1.510605 4 8 0 -0.807338 0.392480 -1.206478 5 7 0 -2.269052 1.996988 0.853869 6 7 0 1.604161 -1.017584 0.195860 7 7 0 -2.049809 2.793174 -0.228955 8 7 0 -3.953587 3.405017 0.838503 9 7 0 8.803215 0.594007 -1.722730 10 6 0 -1.522567 -0.144639 -0.113403 11 6 0 -0.839693 -1.497724 0.255135 12 6 0 -1.431053 0.836477 1.077907 13 6 0 -2.985569 -0.388866 -0.488712 14 6 0 -0.761011 -2.421644 -0.955921 15 6 0 0.521022 -1.301591 0.859200 16 6 0 -3.941125 -0.799059 0.441139 17 6 0 -3.439266 -0.190348 -1.795359 18 6 0 2.695878 -0.892684 1.028642 19 6 0 -5.274624 -1.011180 0.133282 20 6 0 -4.766574 -0.392315 -2.158836 21 6 0 -3.410284 2.368349 1.461873 22 6 0 2.425540 -1.089436 2.363858 23 6 0 -5.662471 -0.801338 -1.182301 24 6 0 4.004911 -0.575944 0.454684 25 6 0 -3.089642 3.617367 -0.184983 26 6 0 5.155949 -0.495353 1.256207 27 6 0 4.128437 -0.346424 -0.925875 28 6 0 6.387937 -0.194645 0.704020 29 6 0 5.355538 -0.045582 -1.491112 30 6 0 6.497721 0.033216 -0.678494 31 6 0 7.762481 0.340994 -1.252555 32 1 0 -1.476557 -1.958514 1.017613 33 1 0 -0.393561 1.165245 1.186302 34 1 0 -1.753640 0.376243 2.012472 35 1 0 -0.117858 -1.989284 -1.723999 36 1 0 -1.753297 -2.583832 -1.384189 37 1 0 -0.349937 -3.391587 -0.668156 38 1 0 -1.063201 1.329460 -1.280232 39 1 0 -2.717552 0.125982 -2.540644 40 1 0 -5.980050 -1.324640 0.892635 41 1 0 -5.106440 -0.237668 -3.176303 42 1 0 -3.786139 1.868798 2.344057 43 1 0 3.100590 -1.049034 3.207010 44 1 0 -3.215736 4.401774 -0.918161 45 1 0 5.090657 -0.672962 2.324814 46 1 0 3.242607 -0.408483 -1.547896 47 1 0 7.269725 -0.136047 1.332973 48 1 0 5.439507 0.129793 -2.558514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442760 0.000000 3 F 8.754010 4.687473 0.000000 4 O 4.505777 4.259403 6.306480 0.000000 5 N 4.911335 3.371126 6.040417 2.992672 0.000000 6 N 2.573723 5.392452 8.723552 3.125725 4.952010 7 N 5.821820 4.521244 6.328061 2.874477 1.361796 8 N 6.995208 4.500438 5.822236 4.812090 2.195550 9 N 9.345169 12.938641 15.835823 9.626518 11.454358 10 C 3.777668 2.878660 5.669961 1.412396 2.465648 11 C 2.837632 3.140859 6.380635 2.389609 3.822899 12 C 3.514719 2.883139 6.366938 2.409267 1.448869 13 C 4.971069 2.371374 4.140055 2.422887 2.829880 14 C 3.984631 4.139518 6.375354 2.825636 5.007378 15 C 1.756631 4.189747 7.844497 2.983528 4.320319 16 C 5.218726 1.357015 3.592730 3.735643 3.283908 17 C 6.208271 3.617935 3.614743 2.759260 3.629359 18 C 2.542561 6.300944 9.975882 4.349704 5.747285 19 C 6.539464 2.340130 2.347808 4.870510 4.312978 20 C 7.370929 4.114758 2.357848 4.147100 4.585060 21 C 5.771581 3.371549 5.719365 4.218943 1.345358 22 C 1.709987 6.024750 10.145741 5.039332 5.817669 23 C 7.485368 3.594764 1.344172 4.999811 4.846845 24 C 3.974732 7.687915 11.138666 5.182185 6.792786 25 C 6.947083 5.011470 6.162650 4.080718 2.092418 26 C 4.683526 8.747849 12.429132 6.512592 7.842467 27 C 4.987340 8.164680 11.113877 4.998658 7.041799 28 C 6.058510 10.037311 13.545283 7.467710 8.931359 29 C 6.298671 9.531493 12.343279 6.184978 8.234404 30 C 6.760633 10.397603 13.513766 7.332920 9.113772 31 C 8.178458 11.789134 14.776477 8.570097 10.383207 32 H 2.789776 2.410619 6.105737 3.304785 4.037432 33 H 3.187142 3.872382 7.413214 2.548288 2.078406 34 H 3.166879 2.285583 6.427645 3.355203 2.057869 35 H 4.439349 4.982142 6.907642 2.532984 5.211852 36 H 4.843888 3.940996 5.435223 3.128076 5.124336 37 H 3.957061 4.676160 7.071449 3.849437 5.919147 38 H 5.105602 4.549953 6.335591 0.974082 2.540484 39 H 6.401545 4.495446 4.499732 2.345195 3.901863 40 H 6.961038 2.578377 2.612267 5.840525 4.980584 41 H 8.322402 5.198357 2.599268 4.770701 5.411723 42 H 5.640475 2.931013 5.753156 4.864060 2.130410 43 H 2.443909 6.827343 11.103584 6.068668 6.606707 44 H 7.900807 6.016617 6.593318 4.685931 3.133576 45 H 4.398516 8.681791 12.641773 6.956402 7.966030 46 H 4.933288 7.578449 10.210611 4.142482 6.475581 47 H 6.750044 10.875574 14.527741 8.483342 9.786095 48 H 7.129465 10.036647 12.485722 6.396880 8.634388 6 7 8 9 10 6 N 0.000000 7 N 5.296588 0.000000 8 N 7.131686 2.266757 0.000000 9 N 7.622637 11.173890 13.311562 0.000000 10 C 3.260998 2.986986 4.406364 10.476512 0.000000 11 C 2.491279 4.484477 5.837253 10.063447 1.559800 12 C 3.664434 2.432984 3.608031 10.613322 1.546022 13 C 4.682899 3.326936 4.134260 11.893875 1.529993 14 C 2.981949 5.420683 6.882040 10.057662 2.544515 15 C 1.301488 4.955840 6.494205 8.879999 2.541800 16 C 5.555008 4.114638 4.222832 13.001583 2.566165 17 C 5.485019 3.644944 4.486469 12.267796 2.550451 18 C 1.378757 6.139108 7.919708 6.861477 4.433860 19 C 6.879073 5.000376 4.663183 14.290100 3.858715 20 C 6.820690 4.610053 4.905580 13.612574 3.843009 21 C 6.181585 2.211395 1.326066 12.745962 3.515690 22 C 2.319492 6.467309 7.951105 7.759441 4.755735 23 C 7.399327 5.184661 4.969643 14.542872 4.325806 24 C 2.454717 6.962611 8.906911 5.397559 5.573308 25 C 6.607541 1.327584 1.356103 12.367110 4.075971 26 C 3.743295 8.058726 9.918216 4.833562 6.826523 27 C 2.842660 6.965163 9.083250 4.834557 5.712676 28 C 4.880571 8.999615 10.950926 3.513496 7.952783 29 C 4.226523 8.030613 10.197723 3.514142 7.015428 30 C 5.080906 8.993315 11.086034 2.592339 8.042138 31 C 6.470591 10.165725 12.289304 1.169704 9.367263 32 H 3.324372 4.945815 5.910603 10.940683 2.138096 33 H 3.120354 2.719607 4.220347 9.662788 2.163258 34 H 4.064192 3.309572 3.923193 11.200283 2.200922 35 H 2.755977 5.370242 7.097726 9.287569 2.823108 36 H 4.027681 5.507694 6.756327 11.029652 2.760036 37 H 3.193887 6.429132 7.839014 10.038789 3.496496 38 H 3.847373 2.054517 4.141414 9.903679 1.935323 39 H 5.241507 3.592173 4.868109 11.559243 2.718956 40 H 7.622338 5.801823 5.145788 15.134935 4.719499 41 H 7.550624 5.216883 5.542282 14.010106 4.715311 42 H 6.480840 3.238782 2.157476 13.291189 3.900872 43 H 3.362634 7.286634 8.672359 7.715040 5.763389 44 H 7.337703 2.102851 2.150305 12.633353 4.917756 45 H 4.099618 8.337991 10.031818 5.636569 7.068151 46 H 2.469047 6.324546 8.486630 5.652956 4.983399 47 H 5.845404 9.893112 11.779065 3.495982 8.910470 48 H 4.859314 8.283133 10.511757 3.496935 7.384061 11 12 13 14 15 11 C 0.000000 12 C 2.544632 0.000000 13 C 2.527382 2.524337 0.000000 14 C 1.525279 3.898815 3.049447 0.000000 15 C 1.501635 2.903405 3.866020 2.488532 0.000000 16 C 3.184589 3.062827 1.394980 3.833756 4.509774 17 C 3.559711 3.652800 1.397347 3.585581 4.895449 18 C 3.669421 4.474817 5.902121 4.269226 2.219441 19 C 4.463204 4.367973 2.452331 4.852677 5.848145 20 C 4.740209 4.807507 2.441578 4.648625 6.155809 21 C 4.796944 2.532077 3.404027 5.984012 5.411731 22 C 3.908345 4.498458 6.156952 4.790597 2.436431 23 C 5.080390 5.069110 2.795890 5.167297 6.530969 24 C 4.935553 5.650933 7.056331 5.301926 3.581575 25 C 5.605366 3.475508 4.019078 6.518168 6.190586 26 C 6.160732 6.722660 8.327088 6.604129 4.721248 27 C 5.234748 6.026801 7.127551 5.311698 4.136700 28 C 7.357863 7.895544 9.451082 7.669575 5.972446 29 C 6.598408 7.309973 8.408134 6.583636 5.520333 30 C 7.553349 8.160615 9.494575 7.667626 6.314044 31 C 8.924764 9.497243 10.799848 8.964935 7.719866 32 H 1.095124 2.796011 2.647626 2.149728 2.108782 33 H 2.856135 1.093722 3.455349 4.194032 2.651176 34 H 2.726772 1.090545 2.891187 4.198195 3.052744 35 H 2.163250 4.190475 3.508708 1.091112 2.748456 36 H 2.168338 4.226615 2.671750 1.092864 3.442305 37 H 2.163110 4.700433 3.999386 1.092053 2.731203 38 H 3.224946 2.437041 2.697156 3.777204 3.742908 39 H 3.738871 3.905610 2.132446 3.581870 4.907674 40 H 5.182628 5.039655 3.427931 5.644373 6.501199 41 H 5.618509 5.723684 3.426967 5.346271 7.006108 42 H 4.937470 2.866227 3.709790 6.200738 5.550478 43 H 4.943755 5.350142 7.150910 5.841747 3.497166 44 H 6.467324 4.458780 4.815354 7.251629 7.046328 45 H 6.335050 6.809250 8.556989 6.932758 4.839914 46 H 4.593750 5.503441 6.317629 4.520200 3.741495 47 H 8.293284 8.758676 10.418902 8.657696 6.864980 48 H 7.070629 7.805611 8.691087 6.893806 6.158014 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.663612 6.790306 0.000000 19 C 1.384916 2.786030 8.021510 0.000000 20 C 2.758021 1.390918 8.130103 2.427945 0.000000 21 C 3.369891 4.142141 6.935938 4.081928 4.750823 22 C 6.656995 7.245923 1.376443 8.017114 8.524508 23 C 2.366135 2.385748 8.646306 1.387522 1.386922 24 C 7.949179 7.786344 1.464008 9.295295 9.154406 25 C 4.541131 4.149005 7.435435 5.128245 4.773442 26 C 9.138563 9.125941 2.502320 10.503518 10.494265 27 C 8.197038 7.619087 2.484102 9.485846 8.980173 28 C 10.350070 10.140061 3.771464 11.705034 11.517731 29 C 9.525191 8.801256 3.760390 10.796823 10.150036 30 C 10.531655 10.002053 4.269146 11.846428 11.369117 31 C 11.880349 11.227470 5.691773 13.180100 12.583175 32 H 2.784017 3.858944 4.306429 4.013078 4.833944 33 H 4.122980 4.472611 3.715449 5.447059 5.721816 34 H 2.938624 4.202611 4.730360 4.225356 5.202717 35 H 4.552123 3.777964 4.086157 5.567622 4.934566 36 H 3.362117 2.956404 5.336375 4.144358 3.805609 37 H 4.566001 4.589387 4.289595 5.528217 5.542963 38 H 3.971921 2.867203 4.939585 5.021226 4.177490 39 H 3.353187 1.084613 6.563742 3.870612 2.147766 40 H 2.153439 3.868787 8.687739 1.082820 3.413682 41 H 3.841746 2.165344 8.887451 3.402935 1.083820 42 H 3.280637 4.636289 7.167472 3.923951 5.133218 43 H 7.569562 8.278331 2.221154 8.921516 9.545462 44 H 5.424255 4.680493 8.171200 5.885968 5.189186 45 H 9.226983 9.485164 2.731905 10.599824 10.832676 46 H 7.464236 6.690011 2.678043 8.702461 8.032464 47 H 11.265794 11.156698 4.645987 12.631936 12.535186 48 H 9.892267 8.917259 4.630405 11.105863 10.227239 21 22 23 24 25 21 C 0.000000 22 C 6.843003 0.000000 23 C 4.702225 8.835959 0.000000 24 C 8.041667 2.530421 9.807589 0.000000 25 C 2.091648 7.685559 5.209515 8.265937 0.000000 26 C 9.034569 3.005821 11.094060 1.404928 9.326375 27 C 8.360839 3.778131 9.804824 1.404950 8.268084 28 C 10.156201 4.388201 12.212233 2.426185 10.254086 29 C 9.559645 4.953314 11.048215 2.427262 9.297539 30 C 10.402046 5.205661 12.199204 2.805222 10.247303 31 C 11.675142 6.603598 13.473648 4.227857 11.386083 32 H 4.760085 4.218298 4.868321 5.681098 5.927793 33 H 3.259450 3.797046 6.102388 4.786811 3.893864 34 H 2.648795 4.442660 5.183844 6.041049 4.137462 35 H 6.322880 4.897875 5.696260 4.872516 6.529518 36 H 5.947250 5.808938 4.301126 6.369461 6.455911 37 H 6.861458 4.711293 5.932685 5.305970 7.540880 38 H 3.755960 5.594798 5.069830 5.685618 3.246622 39 H 4.639853 7.209908 3.373065 7.392983 4.228163 40 H 4.534964 8.536613 2.163344 10.022564 5.825732 41 H 5.583991 9.388803 2.145447 9.814032 5.279845 42 H 1.081234 6.880153 4.804732 8.381346 3.152562 43 H 7.557479 1.080847 9.804012 2.935457 8.461672 44 H 3.136435 8.529304 5.755749 8.876943 1.081084 45 H 9.069743 2.697744 11.311326 2.164635 9.572006 46 H 7.812200 4.053778 8.921234 2.149297 7.626426 47 H 10.970470 5.043591 13.191320 3.409386 11.122445 48 H 9.974640 5.899175 11.225636 3.411084 9.515419 26 27 28 29 30 26 C 0.000000 27 C 2.416494 0.000000 28 C 1.383159 2.790151 0.000000 29 C 2.791038 1.384116 2.430365 0.000000 30 C 2.413048 2.412225 1.405460 1.403973 0.000000 31 C 3.713135 3.712888 2.450401 2.449433 1.422636 32 H 6.796168 6.147515 8.065968 7.525326 8.392430 33 H 5.793060 5.214873 6.933298 6.456531 7.228328 34 H 7.005286 6.614753 8.265787 7.936841 8.685846 35 H 6.239111 4.622447 7.172265 5.812941 6.996390 36 H 7.685774 6.309583 8.737765 7.549151 8.684828 37 H 6.511999 5.421741 7.583024 6.665242 7.656357 38 H 6.959978 5.466923 7.860001 6.567756 7.694795 39 H 8.763227 7.049695 9.671638 8.142833 9.401992 40 H 11.172752 10.317238 12.420933 11.653918 12.649387 41 H 11.181690 9.505746 12.131755 10.598574 11.873036 42 H 9.313086 8.845348 10.509965 10.096715 10.874877 43 H 2.887333 4.316349 4.219193 5.306982 5.273414 44 H 9.939559 8.745416 10.769823 9.673365 10.653309 45 H 1.085233 3.405801 2.130422 3.876218 3.390925 46 H 3.395794 1.084184 3.874269 2.144621 3.398047 47 H 2.145470 3.874835 1.084696 3.412880 2.161166 48 H 3.875991 2.147370 3.413050 1.084967 2.159542 31 32 33 34 35 31 C 0.000000 32 H 9.787810 0.000000 33 H 8.552686 3.310469 0.000000 34 H 10.060725 2.552961 1.776202 0.000000 35 H 8.231172 3.059975 4.300804 4.715158 0.000000 36 H 9.956001 2.497251 4.744669 4.505481 1.773025 37 H 8.949023 2.482899 4.919922 4.832462 1.770627 38 H 8.880905 4.032583 2.561089 3.496746 3.479175 39 H 10.561083 4.306551 4.513438 4.660753 3.449589 40 H 14.008331 4.549601 6.123285 4.691437 6.453977 41 H 13.024776 5.807435 6.573562 6.208184 5.483001 42 H 12.191818 4.662826 3.653077 2.543369 6.700012 43 H 6.599479 5.154696 4.603845 5.198258 5.962997 44 H 11.709953 6.872061 4.782107 5.189531 7.147855 45 H 4.578681 6.818337 5.895071 6.931290 6.727126 46 H 4.591100 5.590612 4.813957 6.185022 3.717885 47 H 2.674945 8.939703 7.774370 9.063403 8.207067 48 H 2.673264 8.061120 7.008602 8.526196 6.005932 36 37 38 39 40 36 H 0.000000 37 H 1.770477 0.000000 38 H 3.975034 4.813695 0.000000 39 H 3.100043 4.635202 2.402889 0.000000 40 H 4.963359 6.197298 5.995082 4.953342 0.000000 41 H 4.467632 6.233966 4.732733 2.498618 4.301274 42 H 6.152901 6.967967 4.565168 5.295243 4.137381 43 H 6.855285 5.693031 6.567323 8.262382 9.374984 44 H 7.152245 8.307332 3.768769 4.600330 6.611522 45 H 8.015475 6.778559 7.407835 9.234669 11.181967 46 H 5.451422 4.751760 4.651029 6.065863 9.583994 47 H 9.735993 8.524219 8.855179 10.715375 13.310267 48 H 7.776840 7.035001 6.734866 8.157080 12.017991 41 42 43 44 45 41 H 0.000000 42 H 6.054319 0.000000 43 H 10.428823 7.528976 0.000000 44 H 5.495306 4.169339 9.307218 0.000000 45 H 11.594506 9.233549 2.209087 10.259922 0.000000 46 H 8.508083 8.350844 4.799959 8.077458 4.299201 47 H 13.172447 11.281571 4.661250 11.644927 2.453643 48 H 10.570416 10.591124 6.332569 9.790496 4.961150 46 47 48 46 H 0.000000 47 H 4.958962 0.000000 48 H 2.477390 4.308600 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): 0.2944783 0.0604486 0.0592842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.1483116955 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.004016 0.008522 0.005400 Rot= 1.000000 -0.000367 -0.000088 0.000537 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1305 816. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3422 3115. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28974642 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000360382 -0.000001625 -0.000130312 2 9 -0.000153651 -0.000678611 0.000078670 3 9 0.000010733 -0.000058188 0.000029952 4 8 -0.000056551 0.000112783 0.000214137 5 7 0.000436922 0.000986451 -0.000584094 6 7 0.000371226 0.000096249 0.000142661 7 7 0.001130065 -0.001147315 -0.000577845 8 7 -0.000803091 0.000191538 0.000480080 9 7 -0.000414042 -0.000102113 0.000083892 10 6 -0.000271000 -0.000173661 0.000387722 11 6 0.000014200 0.000677341 -0.000836868 12 6 0.000409332 0.000255232 -0.000061286 13 6 0.000007727 0.000238437 -0.000597910 14 6 0.000110268 0.000249979 0.000077674 15 6 0.000365888 0.000044207 0.000345932 16 6 0.000053796 -0.000033109 -0.000176131 17 6 0.000435952 -0.000359168 0.000495738 18 6 -0.000255309 0.000043905 -0.000542392 19 6 -0.000188120 0.000002042 -0.000237582 20 6 -0.000228259 -0.000087549 0.000173393 21 6 -0.000040163 0.001295335 -0.001067159 22 6 -0.000107355 -0.000097569 0.000118217 23 6 0.000056645 0.000127893 -0.000041307 24 6 -0.000009528 0.000017940 -0.000389845 25 6 -0.000086997 -0.001442622 0.001747797 26 6 -0.000288422 0.000088719 -0.000478823 27 6 -0.000363028 -0.000253013 0.000820554 28 6 -0.000239873 0.000030610 -0.000584797 29 6 0.000322702 -0.000031540 0.000589835 30 6 -0.000027376 -0.000037334 0.000081705 31 6 0.000984984 0.000247105 -0.000184541 32 1 -0.000505268 -0.000128384 0.000385753 33 1 0.000092466 -0.000042151 -0.000151308 34 1 0.000200611 0.000191413 -0.000068365 35 1 -0.000019293 0.000056880 0.000052486 36 1 -0.000092061 0.000028870 0.000010719 37 1 0.000094793 -0.000055506 -0.000017660 38 1 -0.000308526 -0.000359699 0.000201134 39 1 0.000213004 0.000074647 0.000003921 40 1 0.000007893 0.000024734 -0.000058535 41 1 0.000013454 0.000010730 0.000114858 42 1 -0.000257516 0.000062688 -0.000054541 43 1 -0.000081636 0.000006804 -0.000055190 44 1 -0.000042389 -0.000068908 0.000146828 45 1 -0.000051749 -0.000019116 0.000131402 46 1 -0.000318086 -0.000041891 0.000050108 47 1 0.000116766 0.000043480 -0.000157181 48 1 0.000120245 0.000013060 0.000088505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747797 RMS 0.000394683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522952 RMS 0.000369380 Search for a local minimum. Step number 3 out of a maximum of 270 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= -5.81D-05 DEPred=-1.68D-04 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00243 0.00262 0.00437 0.00708 0.00756 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01594 Eigenvalues --- 0.01672 0.01708 0.01758 0.01769 0.01801 Eigenvalues --- 0.01952 0.02044 0.02046 0.02121 0.02128 Eigenvalues --- 0.02148 0.02165 0.02171 0.02172 0.02185 Eigenvalues --- 0.02208 0.02212 0.02215 0.02229 0.02235 Eigenvalues --- 0.02257 0.02260 0.02271 0.02332 0.02420 Eigenvalues --- 0.02467 0.02521 0.02552 0.03817 0.04605 Eigenvalues --- 0.04874 0.05279 0.05371 0.05641 0.05677 Eigenvalues --- 0.05835 0.06448 0.07031 0.09222 0.12552 Eigenvalues --- 0.13892 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16148 0.16878 Eigenvalues --- 0.16948 0.18275 0.19550 0.21507 0.22034 Eigenvalues --- 0.22269 0.22555 0.23307 0.23629 0.23852 Eigenvalues --- 0.23897 0.24447 0.24648 0.24762 0.24848 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26808 0.28409 0.28681 0.29473 Eigenvalues --- 0.29799 0.30700 0.32465 0.33101 0.34232 Eigenvalues --- 0.34321 0.34448 0.34553 0.34716 0.34873 Eigenvalues --- 0.35201 0.35357 0.35378 0.35416 0.35472 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35932 Eigenvalues --- 0.36501 0.38485 0.41404 0.41559 0.42224 Eigenvalues --- 0.42568 0.43002 0.43801 0.45018 0.45449 Eigenvalues --- 0.46675 0.46718 0.46879 0.47075 0.47278 Eigenvalues --- 0.47586 0.47987 0.48399 0.49193 0.50970 Eigenvalues --- 0.51904 0.52640 0.54585 0.55318 0.58688 Eigenvalues --- 0.60764 0.63972 1.21960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.58366416D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45898 0.38129 0.15973 Iteration 1 RMS(Cart)= 0.02360275 RMS(Int)= 0.00012554 Iteration 2 RMS(Cart)= 0.00022651 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31955 -0.00030 0.00171 -0.00257 -0.00086 3.31869 R2 3.23141 0.00015 0.00165 -0.00171 -0.00007 3.23134 R3 2.56439 0.00013 0.00152 -0.00173 -0.00021 2.56418 R4 2.54012 -0.00001 -0.00207 0.00247 0.00040 2.54051 R5 2.66904 -0.00060 -0.00196 0.00151 -0.00045 2.66859 R6 1.84075 -0.00028 -0.00013 -0.00002 -0.00015 1.84060 R7 2.57342 -0.00130 -0.00058 -0.00062 -0.00120 2.57222 R8 2.73796 -0.00030 -0.00117 0.00123 0.00006 2.73802 R9 2.54236 0.00059 0.00132 -0.00091 0.00041 2.54277 R10 2.45946 -0.00023 -0.00171 0.00183 0.00013 2.45958 R11 2.60547 -0.00077 -0.00110 0.00043 -0.00067 2.60481 R12 2.50877 0.00035 0.00041 -0.00011 0.00030 2.50907 R13 2.50590 -0.00119 -0.00199 0.00122 -0.00077 2.50513 R14 2.56266 -0.00034 -0.00082 0.00046 -0.00036 2.56230 R15 2.21042 -0.00042 -0.00051 0.00042 -0.00009 2.21033 R16 2.94759 -0.00113 0.00012 -0.00239 -0.00227 2.94532 R17 2.92156 0.00008 0.00030 -0.00060 -0.00030 2.92126 R18 2.89127 -0.00005 -0.00030 0.00036 0.00007 2.89133 R19 2.88236 -0.00027 -0.00032 -0.00001 -0.00033 2.88203 R20 2.83768 -0.00024 -0.00049 0.00010 -0.00039 2.83729 R21 2.06948 0.00062 0.00120 -0.00073 0.00046 2.06995 R22 2.06683 0.00006 0.00027 -0.00021 0.00006 2.06689 R23 2.06083 -0.00020 0.00016 -0.00023 -0.00008 2.06075 R24 2.63613 0.00036 -0.00052 0.00104 0.00052 2.63665 R25 2.64060 -0.00067 -0.00050 -0.00008 -0.00058 2.64002 R26 2.06190 -0.00003 -0.00034 0.00044 0.00010 2.06200 R27 2.06521 0.00007 0.00022 -0.00019 0.00002 2.06524 R28 2.06368 0.00008 0.00012 -0.00001 0.00011 2.06379 R29 2.61711 0.00020 -0.00013 0.00038 0.00025 2.61736 R30 2.62845 0.00012 -0.00029 0.00047 0.00018 2.62863 R31 2.04962 0.00016 0.00026 -0.00015 0.00011 2.04973 R32 2.60110 0.00028 0.00001 0.00031 0.00032 2.60143 R33 2.76657 -0.00018 0.00006 -0.00036 -0.00030 2.76628 R34 2.62204 -0.00027 0.00028 -0.00066 -0.00038 2.62166 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62090 -0.00030 0.00012 -0.00051 -0.00038 2.62052 R37 2.04812 -0.00011 0.00000 -0.00018 -0.00018 2.04795 R38 2.04324 0.00001 0.00034 -0.00041 -0.00006 2.04317 R39 2.04250 -0.00009 0.00001 -0.00016 -0.00015 2.04236 R40 2.65493 -0.00029 -0.00091 0.00073 -0.00018 2.65475 R41 2.65497 -0.00094 -0.00072 -0.00032 -0.00104 2.65393 R42 2.04295 -0.00014 0.00000 -0.00027 -0.00027 2.04269 R43 2.61379 0.00034 0.00015 0.00022 0.00037 2.61416 R44 2.05079 0.00013 0.00061 -0.00052 0.00008 2.05087 R45 2.61560 0.00050 0.00022 0.00031 0.00054 2.61613 R46 2.04881 0.00023 0.00027 0.00004 0.00031 2.04913 R47 2.65593 -0.00057 -0.00069 0.00012 -0.00057 2.65537 R48 2.04978 0.00001 0.00025 -0.00029 -0.00004 2.04973 R49 2.65312 -0.00027 -0.00054 0.00032 -0.00022 2.65290 R50 2.05029 -0.00007 0.00021 -0.00038 -0.00017 2.05012 R51 2.68839 0.00058 0.00116 -0.00062 0.00054 2.68893 A1 1.55854 -0.00033 -0.00108 0.00071 -0.00038 1.55817 A2 1.86647 -0.00070 0.00005 -0.00206 -0.00201 1.86446 A3 2.09224 -0.00102 -0.00119 -0.00029 -0.00148 2.09076 A4 1.91190 0.00039 -0.00036 0.00087 0.00051 1.91242 A5 2.26769 0.00062 0.00129 -0.00074 0.00055 2.26824 A6 1.95076 -0.00001 0.00117 -0.00162 -0.00045 1.95031 A7 1.78292 -0.00126 -0.00082 -0.00183 -0.00265 1.78026 A8 1.78870 -0.00125 -0.00047 -0.00288 -0.00334 1.78536 A9 1.86612 0.00047 0.00098 -0.00303 -0.00205 1.86407 A10 1.90185 -0.00079 -0.00108 -0.00184 -0.00292 1.89893 A11 1.93380 -0.00036 -0.00125 0.00048 -0.00077 1.93303 A12 1.92040 -0.00006 0.00065 0.00018 0.00082 1.92122 A13 1.91571 -0.00062 -0.00268 0.00386 0.00117 1.91688 A14 1.92508 0.00133 0.00331 0.00023 0.00353 1.92861 A15 1.93954 0.00001 -0.00143 0.00120 -0.00023 1.93932 A16 1.95892 -0.00018 -0.00050 -0.00089 -0.00138 1.95754 A17 1.84929 -0.00003 -0.00043 0.00090 0.00046 1.84975 A18 1.93026 0.00003 -0.00047 0.00010 -0.00036 1.92990 A19 1.90492 0.00007 0.00206 -0.00104 0.00102 1.90594 A20 1.87743 0.00010 0.00094 -0.00031 0.00063 1.87806 A21 1.93362 -0.00045 0.00041 -0.00141 -0.00100 1.93262 A22 1.89991 0.00000 -0.00020 -0.00077 -0.00098 1.89893 A23 1.87492 0.00029 0.00148 -0.00011 0.00138 1.87629 A24 1.89999 -0.00020 -0.00288 0.00152 -0.00136 1.89863 A25 1.95522 0.00042 0.00121 0.00047 0.00168 1.95690 A26 1.89919 -0.00007 -0.00000 0.00026 0.00026 1.89944 A27 2.13937 0.00130 0.00196 -0.00034 0.00163 2.14100 A28 2.11434 -0.00121 -0.00188 0.00048 -0.00139 2.11294 A29 2.02937 -0.00009 -0.00002 -0.00017 -0.00019 2.02918 A30 1.92762 -0.00011 -0.00276 0.00295 0.00019 1.92781 A31 1.93286 -0.00007 0.00006 -0.00025 -0.00018 1.93268 A32 1.92645 0.00007 0.00069 -0.00051 0.00018 1.92663 A33 1.89457 0.00007 0.00078 -0.00091 -0.00013 1.89444 A34 1.89184 0.00001 0.00050 -0.00068 -0.00018 1.89166 A35 1.88939 0.00004 0.00079 -0.00068 0.00012 1.88950 A36 1.98600 0.00036 0.00005 0.00065 0.00071 1.98671 A37 2.11060 0.00006 0.00068 -0.00080 -0.00011 2.11049 A38 2.18659 -0.00042 -0.00075 0.00014 -0.00060 2.18598 A39 2.07708 0.00050 0.00020 0.00067 0.00087 2.07795 A40 2.04512 -0.00035 -0.00014 -0.00051 -0.00065 2.04447 A41 2.16088 -0.00015 -0.00002 -0.00016 -0.00018 2.16069 A42 2.13361 0.00015 -0.00007 0.00031 0.00023 2.13384 A43 2.05774 -0.00023 -0.00247 0.00260 0.00013 2.05787 A44 2.09182 0.00008 0.00255 -0.00291 -0.00035 2.09146 A45 2.00144 -0.00005 -0.00050 0.00049 -0.00001 2.00143 A46 2.08380 -0.00060 -0.00155 0.00053 -0.00102 2.08278 A47 2.19795 0.00065 0.00205 -0.00102 0.00103 2.19897 A48 2.04514 0.00010 0.00059 -0.00046 0.00013 2.04527 A49 2.11266 -0.00002 0.00029 -0.00035 -0.00005 2.11261 A50 2.12538 -0.00008 -0.00088 0.00081 -0.00008 2.12531 A51 2.06604 0.00009 0.00074 -0.00073 0.00001 2.06605 A52 2.12216 -0.00002 0.00060 -0.00073 -0.00013 2.12203 A53 2.09499 -0.00006 -0.00134 0.00146 0.00011 2.09510 A54 1.92932 0.00059 0.00062 0.00106 0.00168 1.93100 A55 2.13657 -0.00005 -0.00038 0.00045 0.00008 2.13665 A56 2.21719 -0.00054 -0.00020 -0.00157 -0.00177 2.21542 A57 1.92800 0.00003 0.00036 -0.00024 0.00012 1.92812 A58 2.10447 -0.00004 0.00058 -0.00089 -0.00031 2.10416 A59 2.25069 0.00001 -0.00094 0.00114 0.00019 2.25088 A60 2.06831 -0.00001 0.00046 -0.00055 -0.00009 2.06822 A61 2.08354 0.00010 0.00077 -0.00066 0.00010 2.08364 A62 2.13133 -0.00009 -0.00122 0.00122 -0.00000 2.13132 A63 2.11918 0.00066 0.00139 -0.00014 0.00125 2.12043 A64 2.09347 -0.00050 -0.00142 0.00060 -0.00082 2.09265 A65 2.07054 -0.00017 0.00003 -0.00045 -0.00043 2.07011 A66 2.01172 0.00152 0.00103 0.00271 0.00374 2.01547 A67 2.11688 -0.00068 -0.00025 -0.00136 -0.00162 2.11526 A68 2.15454 -0.00084 -0.00078 -0.00134 -0.00212 2.15243 A69 2.11117 0.00012 0.00009 0.00017 0.00026 2.11142 A70 2.09797 -0.00011 -0.00080 0.00067 -0.00013 2.09784 A71 2.07405 -0.00002 0.00071 -0.00083 -0.00013 2.07392 A72 2.11150 -0.00002 -0.00083 0.00090 0.00007 2.11157 A73 2.07439 -0.00022 -0.00170 0.00129 -0.00041 2.07397 A74 2.09730 0.00024 0.00253 -0.00219 0.00034 2.09764 A75 2.09154 0.00023 0.00077 -0.00038 0.00039 2.09193 A76 2.09942 0.00009 0.00102 -0.00077 0.00025 2.09967 A77 2.09222 -0.00032 -0.00179 0.00115 -0.00064 2.09159 A78 2.09103 0.00038 0.00157 -0.00096 0.00062 2.09164 A79 2.10077 -0.00006 0.00026 -0.00031 -0.00005 2.10072 A80 2.09139 -0.00032 -0.00184 0.00127 -0.00056 2.09082 A81 2.09059 -0.00054 -0.00163 0.00072 -0.00090 2.08969 A82 2.09607 0.00019 0.00038 0.00002 0.00039 2.09646 A83 2.09652 0.00035 0.00125 -0.00074 0.00051 2.09703 A84 3.13988 0.00021 0.00154 0.00244 0.00398 3.14386 A85 3.14151 0.00003 0.00049 -0.00008 0.00041 3.14192 D1 0.00723 0.00000 -0.00032 0.00050 0.00019 0.00742 D2 -3.13491 0.00006 0.00354 -0.00196 0.00157 -3.13334 D3 -0.00674 -0.00000 0.00030 -0.00065 -0.00035 -0.00709 D4 3.14125 -0.00001 0.00064 -0.00136 -0.00071 3.14054 D5 -2.87354 -0.00026 0.00330 -0.00413 -0.00083 -2.87437 D6 -0.79850 -0.00050 0.00404 -0.00660 -0.00255 -0.80106 D7 1.32262 0.00041 0.00665 -0.00722 -0.00057 1.32205 D8 3.00956 0.00006 -0.00151 0.00181 0.00030 3.00986 D9 0.01368 0.00008 -0.00000 0.00290 0.00290 0.01658 D10 -1.04203 0.00046 0.00202 0.00654 0.00856 -1.03346 D11 1.04667 -0.00006 -0.00140 0.00707 0.00567 1.05234 D12 3.10042 0.00002 -0.00070 0.00690 0.00621 3.10662 D13 1.92016 0.00037 -0.00007 0.00537 0.00530 1.92546 D14 -2.27433 -0.00015 -0.00349 0.00589 0.00240 -2.27193 D15 -0.22058 -0.00007 -0.00279 0.00573 0.00294 -0.21764 D16 -0.02063 -0.00009 0.00027 -0.00321 -0.00294 -0.02358 D17 3.13499 -0.00016 -0.00326 0.00117 -0.00210 3.13289 D18 -2.99729 0.00012 0.00228 -0.00205 0.00023 -2.99706 D19 0.15833 0.00005 -0.00125 0.00233 0.00107 0.15941 D20 -0.00550 -0.00001 0.00023 -0.00020 0.00004 -0.00546 D21 3.13668 -0.00007 -0.00381 0.00239 -0.00142 3.13526 D22 0.00013 0.00000 0.00000 -0.00032 -0.00032 -0.00019 D23 3.14004 0.00001 0.00034 0.00003 0.00037 3.14042 D24 -0.00279 -0.00007 -0.00030 -0.00179 -0.00209 -0.00488 D25 3.12982 -0.00003 -0.00057 -0.00030 -0.00087 3.12895 D26 0.01746 0.00002 -0.00043 0.00191 0.00148 0.01894 D27 -3.13897 0.00010 0.00331 -0.00269 0.00061 -3.13836 D28 -0.00901 0.00003 0.00046 -0.00001 0.00045 -0.00856 D29 -3.14141 -0.00001 0.00073 -0.00153 -0.00080 3.14098 D30 -0.95541 0.00000 0.00173 0.00864 0.01037 -0.94505 D31 1.21633 -0.00008 -0.00033 0.00902 0.00869 1.22502 D32 -3.02248 -0.00007 0.00028 0.00871 0.00899 -3.01349 D33 -3.01838 0.00071 0.00210 0.01248 0.01458 -3.00380 D34 -0.84664 0.00062 0.00004 0.01286 0.01290 -0.83373 D35 1.19774 0.00064 0.00065 0.01256 0.01321 1.21095 D36 1.14323 -0.00051 -0.00070 0.00958 0.00889 1.15212 D37 -2.96821 -0.00059 -0.00275 0.00996 0.00721 -2.96101 D38 -0.92384 -0.00058 -0.00214 0.00966 0.00751 -0.91632 D39 1.28796 -0.00044 -0.01326 -0.00066 -0.01393 1.27403 D40 -0.80069 -0.00005 -0.01144 0.00018 -0.01126 -0.81195 D41 -2.90186 -0.00009 -0.01028 -0.00145 -0.01173 -2.91360 D42 -2.95444 -0.00037 -0.01234 -0.00529 -0.01763 -2.97206 D43 1.24010 0.00002 -0.01052 -0.00444 -0.01496 1.22514 D44 -0.86107 -0.00002 -0.00936 -0.00608 -0.01543 -0.87650 D45 -0.83846 -0.00032 -0.01310 -0.00021 -0.01331 -0.85177 D46 -2.92711 0.00007 -0.01129 0.00064 -0.01064 -2.93775 D47 1.25490 0.00003 -0.01012 -0.00099 -0.01111 1.24379 D48 -3.03616 -0.00040 -0.02191 -0.00489 -0.02680 -3.06297 D49 0.08919 -0.00016 -0.01550 -0.00727 -0.02278 0.06641 D50 1.19001 -0.00036 -0.02071 -0.00385 -0.02455 1.16546 D51 -1.96782 -0.00013 -0.01430 -0.00623 -0.02052 -1.98834 D52 -0.92876 -0.00074 -0.02190 -0.00674 -0.02864 -0.95740 D53 2.19659 -0.00050 -0.01549 -0.00912 -0.02461 2.17198 D54 1.12366 -0.00010 0.00116 -0.00579 -0.00464 1.11903 D55 -0.97567 -0.00006 0.00195 -0.00643 -0.00448 -0.98015 D56 -3.06775 -0.00011 0.00046 -0.00508 -0.00462 -3.07237 D57 -1.06420 0.00010 0.00318 -0.00559 -0.00241 -1.06661 D58 3.11966 0.00014 0.00397 -0.00623 -0.00225 3.11740 D59 1.02758 0.00009 0.00249 -0.00488 -0.00240 1.02518 D60 -3.12631 -0.00008 0.00105 -0.00464 -0.00359 -3.12990 D61 1.05755 -0.00005 0.00183 -0.00527 -0.00343 1.05412 D62 -1.03453 -0.00010 0.00035 -0.00393 -0.00358 -1.03811 D63 1.79016 -0.00006 0.00099 -0.00386 -0.00287 1.78730 D64 -1.35205 0.00001 0.00530 -0.00662 -0.00132 -1.35337 D65 -2.31615 -0.00015 -0.00159 -0.00287 -0.00446 -2.32061 D66 0.82482 -0.00008 0.00273 -0.00563 -0.00291 0.82191 D67 -0.23733 0.00001 0.00121 -0.00426 -0.00305 -0.24038 D68 2.90364 0.00008 0.00553 -0.00702 -0.00150 2.90215 D69 0.00164 -0.00027 -0.00092 -0.00143 -0.00235 -0.00071 D70 3.12682 0.00004 0.00287 -0.00179 0.00107 3.12789 D71 -3.12445 -0.00048 -0.00703 0.00084 -0.00619 -3.13064 D72 0.00072 -0.00017 -0.00324 0.00047 -0.00276 -0.00204 D73 -3.13001 -0.00002 -0.00286 0.00260 -0.00027 -3.13029 D74 0.01841 -0.00013 -0.00423 0.00315 -0.00108 0.01732 D75 -0.00368 0.00021 0.00317 0.00036 0.00352 -0.00016 D76 -3.13845 0.00011 0.00180 0.00091 0.00271 -3.13574 D77 3.12825 0.00034 0.00484 -0.00113 0.00371 3.13196 D78 -0.01025 0.00027 0.00399 -0.00114 0.00285 -0.00739 D79 0.00280 0.00002 0.00111 -0.00078 0.00033 0.00313 D80 -3.13570 -0.00004 0.00026 -0.00079 -0.00053 -3.13622 D81 0.00296 -0.00011 -0.00104 -0.00083 -0.00187 0.00110 D82 -3.13869 -0.00009 -0.00151 0.00036 -0.00115 -3.13983 D83 3.13760 0.00000 0.00034 -0.00137 -0.00104 3.13656 D84 -0.00405 0.00002 -0.00013 -0.00018 -0.00032 -0.00437 D85 0.00532 -0.00000 -0.00024 0.00069 0.00045 0.00578 D86 3.13983 0.00001 -0.00061 0.00147 0.00086 3.14069 D87 -3.13447 -0.00001 -0.00060 0.00031 -0.00029 -3.13476 D88 0.00004 0.00000 -0.00097 0.00109 0.00011 0.00015 D89 -3.09336 -0.00007 0.00336 -0.00709 -0.00374 -3.09709 D90 0.04716 -0.00006 0.00369 -0.00717 -0.00348 0.04368 D91 0.04636 -0.00006 0.00374 -0.00670 -0.00296 0.04340 D92 -3.09632 -0.00005 0.00407 -0.00677 -0.00270 -3.09902 D93 -3.14135 -0.00003 -0.00030 -0.00042 -0.00072 3.14112 D94 -0.00360 0.00009 0.00126 0.00027 0.00153 -0.00207 D95 -0.00287 0.00004 0.00057 -0.00042 0.00014 -0.00273 D96 3.13487 0.00016 0.00212 0.00027 0.00239 3.13726 D97 3.13857 0.00007 0.00028 0.00120 0.00148 3.14005 D98 0.00086 -0.00005 -0.00129 0.00050 -0.00079 0.00007 D99 -0.00297 0.00005 0.00074 0.00003 0.00077 -0.00220 D100 -3.14068 -0.00007 -0.00083 -0.00067 -0.00150 3.14100 D101 -3.14094 -0.00000 0.00018 -0.00009 0.00009 -3.14085 D102 0.00439 -0.00000 0.00071 -0.00080 -0.00009 0.00430 D103 0.00171 -0.00001 -0.00015 -0.00002 -0.00016 0.00155 D104 -3.13614 -0.00001 0.00038 -0.00073 -0.00035 -3.13648 D105 -3.14145 -0.00000 -0.00024 0.00007 -0.00018 3.14156 D106 0.00021 0.00001 0.00031 -0.00031 0.00000 0.00021 D107 -0.00091 0.00000 0.00008 -0.00001 0.00008 -0.00083 D108 3.14075 0.00001 0.00064 -0.00039 0.00025 3.14101 D109 -0.00137 0.00001 0.00010 0.00005 0.00015 -0.00121 D110 -3.14069 -0.00000 0.00017 -0.00022 -0.00005 -3.14074 D111 3.13653 0.00001 -0.00043 0.00076 0.00033 3.13687 D112 -0.00279 0.00000 -0.00035 0.00048 0.00013 -0.00266 D113 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00020 D114 3.14154 0.00000 0.00014 -0.00001 0.00012 -3.14153 D115 3.14129 -0.00001 -0.00054 0.00038 -0.00016 3.14114 D116 -0.00013 -0.00001 -0.00043 0.00037 -0.00006 -0.00019 D117 0.00020 -0.00000 0.00001 -0.00007 -0.00005 0.00014 D118 -3.14000 -0.00001 -0.00011 -0.00014 -0.00025 -3.14025 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00067 -0.00000 -0.00017 0.00013 -0.00004 -0.00071 D121 0.00059 -0.00000 -0.00008 0.00005 -0.00003 0.00056 D122 3.14079 0.00001 0.00004 0.00012 0.00016 3.14095 D123 -3.14117 -0.00001 -0.00018 0.00005 -0.00013 -3.14130 D124 -0.00097 0.00000 -0.00006 0.00012 0.00006 -0.00091 Item Value Threshold Converged? Maximum Force 0.001523 0.000002 NO RMS Force 0.000369 0.000001 NO Maximum Displacement 0.127316 0.000006 NO RMS Displacement 0.023606 0.000004 NO Predicted change in Energy=-7.944398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759172 -1.456522 2.591072 2 9 0 -3.555569 -1.056241 1.725072 3 9 0 -6.961319 -1.002434 -1.494554 4 8 0 -0.816450 0.379608 -1.210308 5 7 0 -2.244264 2.001115 0.842841 6 7 0 1.598333 -1.021867 0.196892 7 7 0 -2.015693 2.781915 -0.248427 8 7 0 -3.908249 3.434999 0.820196 9 7 0 8.789969 0.614519 -1.720402 10 6 0 -1.527525 -0.154499 -0.113364 11 6 0 -0.844121 -1.507024 0.251141 12 6 0 -1.423840 0.829526 1.074340 13 6 0 -2.992507 -0.396169 -0.482698 14 6 0 -0.760015 -2.425054 -0.963802 15 6 0 0.514802 -1.309364 0.858218 16 6 0 -3.940412 -0.833265 0.443132 17 6 0 -3.454804 -0.172029 -1.781836 18 6 0 2.687626 -0.894621 1.031905 19 6 0 -5.274894 -1.044405 0.138274 20 6 0 -4.783668 -0.370881 -2.141692 21 6 0 -3.378814 2.395261 1.449489 22 6 0 2.414835 -1.092758 2.366594 23 6 0 -5.671818 -0.805404 -1.169391 24 6 0 3.996179 -0.573386 0.459756 25 6 0 -3.042563 3.622555 -0.206405 26 6 0 5.146159 -0.485186 1.261830 27 6 0 4.120113 -0.346705 -0.920678 28 6 0 6.377419 -0.180018 0.709972 29 6 0 5.346616 -0.041345 -1.485485 30 6 0 6.487946 0.045009 -0.672640 31 6 0 7.751988 0.357661 -1.246358 32 1 0 -1.481812 -1.972112 1.010666 33 1 0 -0.381812 1.144357 1.180908 34 1 0 -1.752859 0.378612 2.011155 35 1 0 -0.118842 -1.986037 -1.729832 36 1 0 -1.751313 -2.590381 -1.393190 37 1 0 -0.343920 -3.394176 -0.680302 38 1 0 -1.072485 1.316540 -1.283039 39 1 0 -2.738970 0.163052 -2.524679 40 1 0 -5.973999 -1.379853 0.894006 41 1 0 -5.130137 -0.195103 -3.153387 42 1 0 -3.760780 1.909325 2.336598 43 1 0 3.087585 -1.050395 3.211386 44 1 0 -3.158558 4.402153 -0.946141 45 1 0 5.080774 -0.660156 2.330911 46 1 0 3.234873 -0.414412 -1.543238 47 1 0 7.258428 -0.115505 1.339397 48 1 0 5.430791 0.131923 -2.553125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.418956 0.000000 3 F 8.746685 4.687005 0.000000 4 O 4.506045 4.263905 6.304780 0.000000 5 N 4.902264 3.441696 6.060967 2.980496 0.000000 6 N 2.573949 5.375799 8.725193 3.126583 4.931655 7 N 5.807493 4.582287 6.350854 2.852101 1.361161 8 N 6.989119 4.595042 5.862603 4.797664 2.196675 9 N 9.347285 12.925751 15.835675 9.622820 11.412588 10 C 3.773356 2.882003 5.670343 1.412156 2.464694 11 C 2.836966 3.118914 6.381392 2.386625 3.823290 12 C 3.505999 2.919561 6.373301 2.406442 1.448899 13 C 4.964626 2.372126 4.140395 2.422080 2.839699 14 C 3.985362 4.113249 6.384490 2.816040 5.005789 15 C 1.756176 4.169344 7.843604 2.983900 4.309519 16 C 5.204631 1.356905 3.592927 3.736852 3.327219 17 C 6.207241 3.618064 3.614934 2.755333 3.616198 18 C 2.542768 6.283636 9.974806 4.350830 5.722287 19 C 6.526562 2.339689 2.347747 4.870751 4.353886 20 C 7.368904 4.114585 2.357925 4.143613 4.580652 21 C 5.767354 3.466995 5.748571 4.207504 1.345576 22 C 1.709952 6.004882 10.140458 5.040168 5.796644 23 C 7.478146 3.594349 1.344382 4.998053 4.865568 24 C 3.975004 7.672227 11.138679 5.182539 6.761505 25 C 6.933692 5.087721 6.197298 4.059570 2.089801 26 C 4.685727 8.732741 12.428042 6.512453 7.808688 27 C 4.985982 8.149818 11.115640 4.998107 7.009106 28 C 6.060751 10.023096 13.544676 7.466754 8.894292 29 C 6.298071 9.517699 12.345405 6.183551 8.198427 30 C 6.762047 10.384314 13.515007 7.331797 9.076042 31 C 8.180257 11.776644 14.778121 8.568542 10.343633 32 H 2.790255 2.376903 6.102573 3.302426 4.049201 33 H 3.170958 3.900189 7.420021 2.547875 2.077752 34 H 3.164541 2.321725 6.428479 3.354800 2.058872 35 H 4.440890 4.961045 6.916814 2.520483 5.199369 36 H 4.843812 3.915672 5.447569 3.119014 5.130757 37 H 3.958940 4.643970 7.083319 3.840005 5.919496 38 H 5.104271 4.565580 6.332514 0.974005 2.522117 39 H 6.405538 4.495986 4.499750 2.338921 3.868255 40 H 6.944170 2.577634 2.611985 5.841588 5.034330 41 H 8.323097 5.198094 2.599372 4.765894 5.396431 42 H 5.641245 3.034906 5.779231 4.856918 2.130623 43 H 2.443612 6.807398 11.096335 6.069413 6.584097 44 H 7.885718 6.089914 6.631087 4.662201 3.130715 45 H 4.402059 8.666622 12.639752 6.956909 7.934286 46 H 4.930275 7.563326 10.213249 4.141802 6.445858 47 H 6.753173 10.861688 14.526497 8.482322 9.748221 48 H 7.128110 10.023441 12.488864 6.394727 8.598427 6 7 8 9 10 6 N 0.000000 7 N 5.265762 0.000000 8 N 7.111582 2.269414 0.000000 9 N 7.620591 11.118752 13.253471 0.000000 10 C 3.258769 2.979778 4.407253 10.470179 0.000000 11 C 2.490763 4.474052 5.842627 10.060001 1.558598 12 C 3.651177 2.431425 3.609067 10.591445 1.545864 13 C 4.682857 3.333057 4.148971 11.890339 1.530028 14 C 2.979589 5.403797 6.887253 10.050555 2.543175 15 C 1.301555 4.936257 6.486433 8.878569 2.539446 16 C 5.547423 4.153591 4.285007 12.993828 2.567573 17 C 5.492884 3.626041 4.470664 12.270163 2.549217 18 C 1.378404 6.105520 7.892781 6.862310 4.430228 19 C 6.873514 5.041097 4.732631 14.283805 3.859796 20 C 6.828081 4.602853 4.901414 13.615878 3.842317 21 C 6.165854 2.211452 1.325657 12.700336 3.517252 22 C 2.319334 6.440575 7.929270 7.762775 4.751077 23 C 7.400586 5.204256 5.004963 14.541771 4.325972 24 C 2.453549 6.921140 8.870009 5.398577 5.569133 25 C 6.578087 1.327744 1.355912 12.302410 4.070643 26 C 3.742886 8.015420 9.876497 4.835329 6.821919 27 C 2.839751 6.920138 9.043591 4.834363 5.708285 28 C 4.879716 8.951867 10.903003 3.515453 7.947747 29 C 4.223914 7.981523 10.151535 3.513122 7.010659 30 C 5.079629 8.943293 11.036370 2.592577 8.037436 31 C 6.469431 10.113381 12.235268 1.169658 9.362443 32 H 3.324527 4.946829 5.929648 10.938870 2.137580 33 H 3.095446 2.719221 4.220534 9.634309 2.162134 34 H 4.059972 3.309178 3.924996 11.186214 2.201945 35 H 2.755100 5.340971 7.088714 9.280620 2.819909 36 H 4.026006 5.499267 6.771754 11.022571 2.760716 37 H 3.188991 6.412912 7.848157 10.028927 3.495404 38 H 3.845987 2.026669 4.117404 9.897077 1.933691 39 H 5.255775 3.544417 4.822970 11.565773 2.717145 40 H 7.612774 5.856078 5.239806 15.125720 4.720955 41 H 7.561760 5.196267 5.519059 14.017071 4.714043 42 H 6.472273 3.238687 2.156131 13.253569 3.905011 43 H 3.362419 7.259501 8.647441 7.720859 5.758111 44 H 7.304418 2.101931 2.148807 12.558381 4.910892 45 H 4.100276 8.298233 9.992751 5.638800 7.063978 46 H 2.464816 6.281838 8.451508 5.652361 4.979210 47 H 5.844954 9.845078 11.729038 3.498704 8.905336 48 H 4.856086 8.233117 10.464573 3.494339 7.379203 11 12 13 14 15 11 C 0.000000 12 C 2.544247 0.000000 13 C 2.527465 2.527333 0.000000 14 C 1.525103 3.897047 3.054809 0.000000 15 C 1.501428 2.894805 3.864350 2.487907 0.000000 16 C 3.174560 3.081628 1.395256 3.824681 4.499767 17 C 3.568034 3.644951 1.397038 3.606548 4.901142 18 C 3.668497 4.458546 5.899694 4.267470 2.218860 19 C 4.456288 4.383886 2.452572 4.848185 5.840301 20 C 4.747262 4.803362 2.441548 4.668709 6.160682 21 C 4.805053 2.532625 3.416821 5.993123 5.406857 22 C 3.907372 4.483361 6.151671 4.790222 2.435620 23 C 5.081027 5.074706 2.796020 5.176035 6.529889 24 C 4.933934 5.632271 7.054174 5.298733 3.580561 25 C 5.599560 3.472979 4.028522 6.508245 6.173500 26 C 6.160285 6.702873 8.324013 6.602986 4.721402 27 C 5.230978 6.008247 7.126265 5.304437 4.133939 28 C 7.356774 7.874743 9.448000 7.667117 5.972242 29 C 6.594643 7.290418 8.406691 6.576106 5.517902 30 C 7.551251 8.140256 9.492614 7.662828 6.313185 31 C 8.922592 9.476503 10.797945 8.959773 7.719136 32 H 1.095369 2.802961 2.644983 2.150504 2.109252 33 H 2.847458 1.093753 3.457822 4.181329 2.632260 34 H 2.734789 1.090504 2.890729 4.206739 3.053001 35 H 2.163270 4.182558 3.512972 1.091165 2.749071 36 H 2.168060 4.229859 2.680322 1.092877 3.441674 37 H 2.163130 4.699431 4.005260 1.092110 2.729631 38 H 3.221548 2.432667 2.694513 3.768167 3.741636 39 H 3.752969 3.889305 2.132298 3.612602 4.919251 40 H 5.171566 5.061405 3.428154 5.632897 6.489283 41 H 5.628665 5.714908 3.426728 5.372609 7.014263 42 H 4.952521 2.867151 3.722093 6.219652 5.552132 43 H 4.942659 5.334231 7.144354 5.841739 3.496238 44 H 6.458209 4.455923 4.823510 7.236303 7.026430 45 H 6.336167 6.790296 8.553593 6.934321 4.841321 46 H 4.588223 5.486593 6.317068 4.509718 3.737207 47 H 8.292884 8.737569 10.415396 8.656453 6.865371 48 H 7.065733 7.786598 8.690081 6.884051 6.154796 16 17 18 19 20 16 C 0.000000 17 C 2.371399 0.000000 18 C 6.654420 6.794757 0.000000 19 C 1.385049 2.785784 8.013909 0.000000 20 C 2.757934 1.391013 8.134264 2.427588 0.000000 21 C 3.428050 4.127738 6.913711 4.140738 4.745708 22 C 6.645014 7.246370 1.376615 8.006228 8.524330 23 C 2.366173 2.385667 8.644881 1.387320 1.386720 24 C 7.940862 7.791211 1.463850 9.288596 9.159381 25 C 4.591553 4.129261 7.400903 5.184845 4.767002 26 C 9.130017 9.128994 2.502976 10.496355 10.497547 27 C 8.189554 7.625712 2.482904 9.480208 8.987145 28 C 10.341933 10.143066 3.772118 11.698308 11.521210 29 C 9.518172 8.807377 3.759729 10.791627 10.156862 30 C 10.524589 10.006783 4.269756 11.840981 11.374549 31 C 11.873706 11.232074 5.692666 13.175077 12.588688 32 H 2.768354 3.864073 4.306466 4.001148 4.837722 33 H 4.137503 4.466990 3.687965 5.460771 5.719436 34 H 2.951733 4.193638 4.722071 4.235256 5.195544 35 H 4.544783 3.797627 4.085908 5.564294 4.953681 36 H 3.354355 2.983513 5.334873 4.141383 3.831659 37 H 4.555780 4.612289 4.285988 5.523224 5.566627 38 H 3.978232 2.853082 4.938283 5.025379 4.166239 39 H 3.353210 1.084672 6.573880 3.870425 2.147686 40 H 2.153490 3.868502 8.676302 1.082776 3.413265 41 H 3.841568 2.165277 8.895134 3.402543 1.083727 42 H 3.337555 4.624624 7.151663 3.981167 5.128422 43 H 7.556661 8.276874 2.221345 8.909272 9.543260 44 H 5.472748 4.659323 8.133040 5.943049 5.181909 45 H 9.218214 9.487309 2.733047 10.592222 10.834900 46 H 7.456931 6.698317 2.676087 8.697156 8.040960 47 H 11.257552 11.158792 4.646913 12.624964 12.537754 48 H 9.885778 8.924185 4.629383 11.101310 10.235100 21 22 23 24 25 21 C 0.000000 22 C 6.824495 0.000000 23 C 4.728706 8.830613 0.000000 24 C 8.011427 2.531092 9.807045 0.000000 25 C 2.088372 7.657526 5.239002 8.221532 0.000000 26 C 9.000409 3.008285 11.092430 1.404833 9.278170 27 C 8.328864 3.777662 9.805824 1.404402 8.220046 28 C 10.117462 4.390850 12.210947 2.426448 10.199774 29 C 9.522828 4.953719 11.049416 2.427079 9.243297 30 C 10.362436 5.207850 12.199583 2.806000 10.190526 31 C 11.632461 6.606235 13.474317 4.228921 11.325342 32 H 4.781750 4.218491 4.865183 5.680521 5.934434 33 H 3.258668 3.772502 6.108161 4.757889 3.891748 34 H 2.650674 4.434066 5.184207 6.030305 4.135707 35 H 6.319119 4.898793 5.704694 4.870655 6.505788 36 H 5.965418 5.808239 4.313535 6.366737 6.455723 37 H 6.874895 4.710714 5.943690 5.300287 7.532713 38 H 3.734903 5.593385 5.066500 5.683355 3.218393 39 H 4.602844 7.215492 3.372879 7.403474 4.175491 40 H 4.614654 8.521941 2.163079 10.012163 5.901551 41 H 5.564494 9.391623 2.145257 9.822808 5.255205 42 H 1.081200 6.866704 4.828434 8.358039 3.149262 43 H 7.535990 1.080769 9.796855 2.936758 8.431873 44 H 3.132917 8.498881 5.786620 8.827389 1.080943 45 H 9.037538 2.701045 11.308910 2.164507 9.527234 46 H 7.784057 4.052087 8.923104 2.148685 7.582245 47 H 10.930095 5.046836 13.189437 3.409647 11.066753 48 H 9.937442 5.899108 11.227700 3.410723 9.459881 26 27 28 29 30 26 C 0.000000 27 C 2.415634 0.000000 28 C 1.383356 2.789666 0.000000 29 C 2.790146 1.384399 2.429366 0.000000 30 C 2.413229 2.412798 1.405159 1.403855 0.000000 31 C 3.713723 3.713854 2.450666 2.449939 1.422921 32 H 6.797355 6.144396 8.066569 7.522370 8.391623 33 H 5.763716 5.187221 6.903837 6.428875 7.199846 34 H 6.993146 6.604054 8.252670 7.924986 8.673230 35 H 6.238816 4.616371 7.170478 5.806269 6.992314 36 H 7.684797 6.303253 8.735527 7.542327 8.680430 37 H 6.509613 5.410402 7.578923 6.653720 7.648689 38 H 6.956588 5.464501 7.855754 6.564275 7.690872 39 H 8.771153 7.062555 9.679319 8.154655 9.411693 40 H 11.162152 10.307841 12.410923 11.645166 12.640597 41 H 11.188411 9.517095 12.138765 10.609802 11.882408 42 H 9.285601 8.820884 10.478280 10.067676 10.842859 43 H 2.891014 4.316857 4.223462 5.308673 5.277123 44 H 9.885825 8.690877 10.708588 9.611116 10.588415 45 H 1.085276 3.404989 2.130555 3.875368 3.390975 46 H 3.395060 1.084350 3.873951 2.145221 3.398749 47 H 2.145777 3.874328 1.084672 3.411816 2.160487 48 H 3.875012 2.147520 3.411923 1.084879 2.159017 31 32 33 34 35 31 C 0.000000 32 H 9.786984 0.000000 33 H 8.524624 3.309284 0.000000 34 H 10.047584 2.569114 1.776357 0.000000 35 H 8.226581 3.060753 4.282630 4.717685 0.000000 36 H 9.951142 2.496680 4.738120 4.517132 1.772998 37 H 8.940940 2.485244 4.905489 4.843860 1.770601 38 H 8.876493 4.030368 2.564705 3.492038 3.466421 39 H 10.570344 4.317179 4.500058 4.646791 3.480723 40 H 14.000101 4.532563 6.142190 4.707254 6.444753 41 H 13.034241 5.814410 6.567104 6.197390 5.508814 42 H 12.156852 4.692264 3.652153 2.545731 6.706221 43 H 6.603844 5.154816 4.580010 5.187727 5.964247 44 H 11.639933 6.875451 4.779947 5.187530 7.117795 45 H 4.579103 6.821422 5.866738 6.919524 6.729309 46 H 4.592228 5.585335 4.788648 6.175764 3.708399 47 H 2.674625 8.941300 7.745040 9.049790 8.206288 48 H 2.673304 8.056777 6.982434 8.514595 5.996832 36 37 38 39 40 36 H 0.000000 37 H 1.770608 0.000000 38 H 3.966985 4.804680 0.000000 39 H 3.136419 4.668175 2.376841 0.000000 40 H 4.952547 6.183343 6.002907 4.953118 0.000000 41 H 4.500233 6.265628 4.716758 2.498245 4.300828 42 H 6.180342 6.993121 4.547537 5.265508 4.218779 43 H 6.854825 5.693310 6.565701 8.265811 9.359012 44 H 7.146728 8.293106 3.739813 4.542886 6.689128 45 H 8.016989 6.780086 7.404766 9.241364 11.170974 46 H 5.442371 4.736181 4.649434 6.081405 9.574735 47 H 9.734859 8.522004 8.850539 10.721783 13.300153 48 H 7.767819 7.020550 6.731199 8.169870 12.009888 41 42 43 44 45 41 H 0.000000 42 H 6.036860 0.000000 43 H 10.429421 7.511678 0.000000 44 H 5.467524 4.165722 9.275215 0.000000 45 H 11.599849 9.207353 2.213667 10.210417 0.000000 46 H 8.521389 8.330189 4.799232 8.026941 4.298461 47 H 13.178315 11.247991 4.666293 11.582163 2.453960 48 H 10.583027 10.561891 6.333884 9.725954 4.960213 46 47 48 46 H 0.000000 47 H 4.958622 0.000000 48 H 2.477985 4.307344 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): 0.2932156 0.0606780 0.0593526 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.2546368969 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000271 -0.004068 0.000211 Rot= 1.000000 0.000001 -0.000010 -0.000148 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2749 1904. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2395 952. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28980707 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000252165 -0.000029407 -0.000105965 2 9 0.000192156 -0.000007441 0.000033524 3 9 0.000129950 0.000015158 0.000057644 4 8 0.000030238 -0.000156047 0.000036271 5 7 -0.000097271 -0.000179576 -0.000013273 6 7 0.000068560 -0.000020638 0.000231037 7 7 -0.000014363 0.000121675 0.000220256 8 7 0.000174871 -0.000195469 -0.000135639 9 7 -0.000282865 -0.000082247 0.000206658 10 6 0.000103170 -0.000186454 -0.000055801 11 6 0.000043522 0.000215726 -0.000319964 12 6 -0.000088033 0.000135244 -0.000193044 13 6 0.000069459 0.000035781 -0.000211764 14 6 0.000035246 0.000143245 -0.000030144 15 6 0.000292385 -0.000174075 0.000113932 16 6 0.000068120 0.000057964 0.000076760 17 6 0.000170625 -0.000055799 0.000252219 18 6 -0.000136911 0.000106683 -0.000208405 19 6 -0.000016087 0.000030781 -0.000150014 20 6 -0.000090594 -0.000070841 0.000094094 21 6 0.000217510 0.000446845 -0.000141854 22 6 0.000081960 -0.000043782 0.000032919 23 6 -0.000171591 0.000013554 -0.000125897 24 6 0.000101268 0.000008885 -0.000131575 25 6 -0.000314110 -0.000021968 0.000135627 26 6 -0.000127007 0.000072254 -0.000316280 27 6 -0.000144307 -0.000121095 0.000260522 28 6 -0.000288534 -0.000018602 -0.000292001 29 6 0.000144733 -0.000030906 0.000419850 30 6 0.000035577 -0.000018862 0.000133748 31 6 0.000562626 0.000172043 -0.000400953 32 1 -0.000132478 -0.000134000 0.000166861 33 1 0.000014977 -0.000056860 -0.000022802 34 1 -0.000132732 -0.000079848 0.000117669 35 1 -0.000066585 0.000033317 0.000154949 36 1 -0.000139817 0.000029474 -0.000028643 37 1 0.000018265 -0.000041706 0.000009614 38 1 0.000013669 0.000094165 -0.000033238 39 1 0.000099619 -0.000011915 0.000009051 40 1 0.000004771 0.000004242 -0.000030613 41 1 -0.000009888 0.000008317 0.000051712 42 1 -0.000100735 -0.000051037 0.000050648 43 1 0.000007798 -0.000013532 -0.000033554 44 1 -0.000030728 0.000050350 -0.000000511 45 1 -0.000054088 -0.000016272 0.000127773 46 1 -0.000157908 -0.000018026 0.000052069 47 1 0.000089741 0.000025834 -0.000069864 48 1 0.000077980 0.000014873 0.000006391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562626 RMS 0.000146511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444614 RMS 0.000119771 Search for a local minimum. Step number 4 out of a maximum of 270 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= -6.07D-05 DEPred=-7.94D-05 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 5.0454D-01 2.5155D-01 Trust test= 7.63D-01 RLast= 8.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00248 0.00284 0.00441 0.00728 0.00755 Eigenvalues --- 0.01033 0.01178 0.01264 0.01448 0.01607 Eigenvalues --- 0.01674 0.01710 0.01758 0.01801 0.01807 Eigenvalues --- 0.01954 0.02044 0.02045 0.02121 0.02128 Eigenvalues --- 0.02145 0.02155 0.02171 0.02173 0.02188 Eigenvalues --- 0.02208 0.02215 0.02229 0.02235 0.02251 Eigenvalues --- 0.02258 0.02267 0.02274 0.02346 0.02429 Eigenvalues --- 0.02466 0.02522 0.02547 0.03852 0.04586 Eigenvalues --- 0.04887 0.05368 0.05531 0.05637 0.05678 Eigenvalues --- 0.05921 0.06584 0.07134 0.09253 0.12644 Eigenvalues --- 0.14875 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16022 0.16088 0.16913 Eigenvalues --- 0.17046 0.18454 0.19605 0.21933 0.22147 Eigenvalues --- 0.22343 0.22691 0.23283 0.23633 0.23888 Eigenvalues --- 0.24072 0.24215 0.24739 0.24806 0.24870 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25175 Eigenvalues --- 0.25866 0.26445 0.28191 0.28747 0.29321 Eigenvalues --- 0.29946 0.31820 0.32605 0.33398 0.34164 Eigenvalues --- 0.34325 0.34486 0.34548 0.34803 0.35040 Eigenvalues --- 0.35244 0.35354 0.35379 0.35419 0.35430 Eigenvalues --- 0.35542 0.35661 0.35790 0.35896 0.35960 Eigenvalues --- 0.36464 0.38657 0.41396 0.41766 0.42228 Eigenvalues --- 0.42872 0.42969 0.44003 0.45131 0.45273 Eigenvalues --- 0.46501 0.46678 0.46926 0.47057 0.47240 Eigenvalues --- 0.47596 0.47980 0.48342 0.48806 0.50912 Eigenvalues --- 0.52145 0.52695 0.54328 0.55650 0.58258 Eigenvalues --- 0.60735 0.64054 1.22205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.22510707D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57550 0.31265 0.16335 -0.05151 Iteration 1 RMS(Cart)= 0.01651773 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00008207 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31869 -0.00015 0.00045 -0.00105 -0.00060 3.31809 R2 3.23134 0.00021 0.00007 0.00038 0.00045 3.23179 R3 2.56418 0.00009 0.00015 -0.00010 0.00005 2.56423 R4 2.54051 -0.00014 -0.00023 0.00018 -0.00005 2.54046 R5 2.66859 -0.00000 0.00025 -0.00033 -0.00008 2.66851 R6 1.84060 0.00009 0.00002 0.00006 0.00009 1.84069 R7 2.57222 -0.00001 0.00062 -0.00089 -0.00027 2.57195 R8 2.73802 0.00022 -0.00015 0.00059 0.00045 2.73847 R9 2.54277 -0.00001 -0.00023 0.00029 0.00007 2.54284 R10 2.45958 -0.00022 -0.00009 -0.00011 -0.00020 2.45938 R11 2.60481 -0.00034 0.00034 -0.00099 -0.00066 2.60415 R12 2.50907 0.00012 -0.00018 0.00040 0.00023 2.50930 R13 2.50513 -0.00019 0.00041 -0.00081 -0.00041 2.50472 R14 2.56230 -0.00032 0.00023 -0.00075 -0.00051 2.56179 R15 2.21033 -0.00035 0.00004 -0.00026 -0.00022 2.21011 R16 2.94532 -0.00015 0.00116 -0.00213 -0.00097 2.94436 R17 2.92126 0.00008 0.00032 -0.00019 0.00013 2.92139 R18 2.89133 -0.00044 -0.00008 -0.00099 -0.00107 2.89026 R19 2.88203 -0.00020 0.00013 -0.00069 -0.00056 2.88147 R20 2.83729 0.00001 0.00023 -0.00030 -0.00007 2.83722 R21 2.06995 0.00025 -0.00011 0.00074 0.00063 2.07058 R22 2.06689 -0.00000 -0.00003 0.00004 0.00000 2.06690 R23 2.06075 0.00017 -0.00007 0.00040 0.00033 2.06109 R24 2.63665 -0.00019 -0.00027 0.00010 -0.00018 2.63648 R25 2.64002 -0.00036 0.00025 -0.00095 -0.00070 2.63932 R26 2.06200 -0.00014 -0.00009 -0.00017 -0.00026 2.06174 R27 2.06524 0.00013 0.00001 0.00027 0.00028 2.06552 R28 2.06379 0.00005 -0.00005 0.00018 0.00013 2.06391 R29 2.61736 0.00007 -0.00012 0.00029 0.00016 2.61753 R30 2.62863 0.00010 -0.00010 0.00030 0.00020 2.62884 R31 2.04973 0.00005 -0.00002 0.00016 0.00014 2.04987 R32 2.60143 0.00007 -0.00017 0.00037 0.00020 2.60162 R33 2.76628 -0.00004 0.00016 -0.00031 -0.00015 2.76613 R34 2.62166 -0.00003 0.00021 -0.00034 -0.00013 2.62153 R35 2.04615 -0.00002 0.00005 -0.00011 -0.00007 2.04608 R36 2.62052 -0.00007 0.00020 -0.00040 -0.00019 2.62033 R37 2.04795 -0.00005 0.00009 -0.00023 -0.00013 2.04781 R38 2.04317 0.00010 0.00005 0.00013 0.00017 2.04335 R39 2.04236 -0.00002 0.00008 -0.00016 -0.00008 2.04228 R40 2.65475 -0.00022 0.00008 -0.00047 -0.00039 2.65436 R41 2.65393 -0.00039 0.00054 -0.00141 -0.00087 2.65307 R42 2.04269 0.00004 0.00016 -0.00014 0.00002 2.04271 R43 2.61416 0.00010 -0.00020 0.00044 0.00024 2.61440 R44 2.05087 0.00013 -0.00003 0.00031 0.00028 2.05115 R45 2.61613 0.00021 -0.00028 0.00072 0.00044 2.61658 R46 2.04913 0.00010 -0.00016 0.00044 0.00028 2.04940 R47 2.65537 -0.00027 0.00029 -0.00085 -0.00055 2.65481 R48 2.04973 0.00003 0.00003 0.00003 0.00005 2.04979 R49 2.65290 -0.00017 0.00011 -0.00043 -0.00032 2.65258 R50 2.05012 0.00000 0.00009 -0.00013 -0.00004 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Maximum Force 0.000445 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.063293 0.000006 NO RMS Displacement 0.016518 0.000004 NO Predicted change in Energy=-1.109645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764868 -1.447620 2.600879 2 9 0 -3.561806 -1.058909 1.716724 3 9 0 -6.944066 -0.999031 -1.528048 4 8 0 -0.802788 0.385996 -1.194021 5 7 0 -2.258192 2.000905 0.854252 6 7 0 1.600017 -1.023374 0.203509 7 7 0 -2.033628 2.784994 -0.235311 8 7 0 -3.934484 3.421100 0.829645 9 7 0 8.787658 0.598847 -1.740609 10 6 0 -1.522757 -0.148766 -0.103271 11 6 0 -0.843035 -1.501741 0.264251 12 6 0 -1.429820 0.834661 1.085908 13 6 0 -2.983998 -0.390919 -0.484562 14 6 0 -0.764003 -2.421835 -0.949100 15 6 0 0.517644 -1.306931 0.868215 16 6 0 -3.938141 -0.831570 0.432999 17 6 0 -3.436017 -0.165086 -1.786619 18 6 0 2.690920 -0.893640 1.035456 19 6 0 -5.270095 -1.043325 0.117310 20 6 0 -4.762050 -0.364173 -2.157048 21 6 0 -3.396431 2.386465 1.459584 22 6 0 2.420683 -1.086460 2.371552 23 6 0 -5.657324 -0.801331 -1.192638 24 6 0 3.997895 -0.575832 0.458011 25 6 0 -3.068414 3.616142 -0.194876 26 6 0 5.150132 -0.479932 1.255587 27 6 0 4.117626 -0.360068 -0.924077 28 6 0 6.379571 -0.178110 0.697547 29 6 0 5.342507 -0.058083 -1.494760 30 6 0 6.486484 0.035936 -0.686794 31 6 0 7.748795 0.345370 -1.266964 32 1 0 -1.481310 -1.963565 1.025755 33 1 0 -0.390199 1.156042 1.196361 34 1 0 -1.759231 0.380033 2.020995 35 1 0 -0.123165 -1.985342 -1.716657 36 1 0 -1.756851 -2.584580 -1.376266 37 1 0 -0.350052 -3.391817 -0.665147 38 1 0 -1.058441 1.322959 -1.268295 39 1 0 -2.714347 0.171598 -2.523169 40 1 0 -5.974564 -1.381727 0.866663 41 1 0 -5.100908 -0.186516 -3.170913 42 1 0 -3.776806 1.896441 2.345239 43 1 0 3.095223 -1.041514 3.214730 44 1 0 -3.189767 4.395324 -0.934209 45 1 0 5.087936 -0.646063 2.326417 46 1 0 3.230147 -0.433460 -1.543050 47 1 0 7.262594 -0.107498 1.323535 48 1 0 5.423587 0.106824 -2.563942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433163 0.000000 3 F 8.756537 4.687410 0.000000 4 O 4.496772 4.262906 6.304378 0.000000 5 N 4.907334 3.435947 6.052470 2.986897 0.000000 6 N 2.573877 5.379173 8.717812 3.116550 4.945251 7 N 5.812966 4.573988 6.332648 2.861693 1.361018 8 N 6.994685 4.582170 5.844131 4.807765 2.197161 9 N 9.348888 12.930993 15.814093 9.608367 11.432842 10 C 3.772622 2.880706 5.669527 1.412112 2.465522 11 C 2.836919 3.114080 6.378686 2.385734 3.823519 12 C 3.510071 2.920428 6.371978 2.406771 1.449135 13 C 4.968959 2.371862 4.140145 2.421696 2.835496 14 C 3.986087 4.097790 6.368103 2.818759 5.004528 15 C 1.755858 4.174134 7.843086 2.976971 4.318245 16 C 5.215123 1.356930 3.592956 3.736322 3.320030 17 C 6.208258 3.617755 3.615070 2.754770 3.612892 18 C 2.543053 6.291902 9.970739 4.337515 5.736283 19 C 6.538527 2.340217 2.347626 4.870254 4.345339 20 C 7.372824 4.114529 2.357940 4.143179 4.575022 21 C 5.772276 3.458912 5.742233 4.215505 1.345612 22 C 1.710191 6.018283 10.144607 5.027146 5.807400 23 C 7.486856 3.594709 1.344355 4.997626 4.857611 24 C 3.975471 7.678985 11.128794 5.167289 6.777552 25 C 6.939163 5.074815 6.172345 4.070037 2.089526 26 C 4.687939 8.743325 12.421261 6.495203 7.822972 27 C 4.984884 8.150821 11.096580 4.983969 7.027638 28 C 6.062938 10.032223 13.533163 7.448659 8.909748 29 C 6.297607 9.518512 12.322597 6.168655 8.217537 30 C 6.763625 10.389596 13.496612 7.315278 9.094244 31 C 8.182315 11.781515 14.756550 8.551991 10.362439 32 H 2.791510 2.371561 6.106876 3.302762 4.043511 33 H 3.175831 3.903317 7.417542 2.545021 2.078517 34 H 3.169804 2.326459 6.432732 3.354273 2.058513 35 H 4.440593 4.946780 6.894424 2.521563 5.201738 36 H 4.844525 3.892572 5.426251 3.125343 5.123790 37 H 3.961044 4.629376 7.067605 3.841425 5.918701 38 H 5.096182 4.566232 6.332432 0.974051 2.530656 39 H 6.401771 4.495445 4.500129 2.338090 3.867999 40 H 6.959295 2.578414 2.611710 5.841108 5.025314 41 H 8.325340 5.197971 2.599312 4.765470 5.391456 42 H 5.645786 3.029084 5.780800 4.863393 2.130761 43 H 2.443827 6.823515 11.103291 6.055523 6.594484 44 H 7.891513 6.075732 6.598975 4.673316 3.130442 45 H 4.405309 8.681026 12.639247 6.939687 7.946025 46 H 4.927299 7.559626 10.189932 4.130120 6.464910 47 H 6.756329 10.873243 14.517422 8.463569 9.762733 48 H 7.127085 10.020994 12.460130 6.381407 8.618661 6 7 8 9 10 6 N 0.000000 7 N 5.282008 0.000000 8 N 7.125735 2.269805 0.000000 9 N 7.620589 11.142055 13.282478 0.000000 10 C 3.257418 2.980834 4.408027 10.466349 0.000000 11 C 2.490186 4.476960 5.840470 10.058935 1.558087 12 C 3.662080 2.431872 3.609527 10.603851 1.545934 13 C 4.678316 3.324418 4.142711 11.879781 1.529460 14 C 2.978723 5.406710 6.881553 10.049141 2.541255 15 C 1.301449 4.946778 6.494399 8.878687 2.539364 16 C 5.546228 4.141660 4.271130 12.989097 2.566688 17 C 5.482600 3.616107 4.466994 12.247610 2.548429 18 C 1.378056 6.121156 7.909193 6.863255 4.427936 19 C 6.870681 5.025444 4.714061 14.274768 3.858942 20 C 6.817820 4.588531 4.892187 13.590269 3.841539 21 C 6.178124 2.211047 1.325441 12.723555 3.518603 22 C 2.319026 6.451726 7.942526 7.764567 4.749183 23 C 7.393749 5.187425 4.988660 14.523026 4.325183 24 C 2.452526 6.939389 8.890232 5.399595 5.565521 25 C 6.593790 1.327865 1.355640 12.331254 4.070869 26 C 3.742394 8.030499 9.895945 4.834516 6.817889 27 C 2.837213 6.942891 9.066932 4.836884 5.703708 28 C 4.878799 8.968395 10.924811 3.513852 7.942855 29 C 4.221627 8.004790 10.176942 3.515830 7.005449 30 C 5.078615 8.964009 11.061441 2.592836 8.032593 31 C 6.468634 10.134687 12.261929 1.169541 9.357352 32 H 3.324849 4.944103 5.920401 10.939398 2.137736 33 H 3.113931 2.721035 4.222195 9.652425 2.162003 34 H 4.069073 3.309085 3.924172 11.199751 2.201830 35 H 2.753503 5.347931 7.087978 9.278005 2.816893 36 H 4.025124 5.496427 6.758426 11.020600 2.758352 37 H 3.188551 6.416555 7.842091 10.028946 3.494040 38 H 3.839125 2.038528 4.132212 9.883981 1.933609 39 H 5.241801 3.539424 4.825905 11.536511 2.716327 40 H 7.611995 5.840111 5.218281 15.120971 4.720123 41 H 7.549136 5.182263 5.511797 13.984092 4.713281 42 H 6.482480 3.238431 2.155568 13.275679 3.906253 43 H 3.362056 7.269804 8.661428 7.723340 5.756028 44 H 7.321115 2.101970 2.148230 12.590562 4.911021 45 H 4.100571 8.309710 10.009306 5.637237 7.060591 46 H 2.460852 6.306818 8.474624 5.656025 4.974345 47 H 5.844490 9.859830 11.750297 3.494814 8.900554 48 H 4.853434 8.258642 10.491632 3.498133 7.373732 11 12 13 14 15 11 C 0.000000 12 C 2.545233 0.000000 13 C 2.525544 2.526636 0.000000 14 C 1.524808 3.897349 3.044469 0.000000 15 C 1.501390 2.902830 3.864011 2.487622 0.000000 16 C 3.171323 3.081281 1.395163 3.809763 4.502155 17 C 3.565988 3.643588 1.396665 3.596389 4.897284 18 C 3.667885 4.468788 5.896430 4.267357 2.218538 19 C 4.453156 4.383232 2.452370 4.831395 5.842197 20 C 4.745042 4.801846 2.441187 4.655909 6.157611 21 C 4.802791 2.532843 3.415211 5.987586 5.413952 22 C 3.907049 4.491097 6.152377 4.790843 2.435197 23 C 5.078433 5.073463 2.795797 5.160420 6.529393 24 C 4.932490 5.643034 7.047658 5.297487 3.579794 25 C 5.599628 3.473044 4.018405 6.506637 6.182768 26 C 6.159942 6.712132 8.318661 6.603683 4.721645 27 C 5.227207 6.020097 7.115279 5.299227 4.131432 28 C 7.355663 7.884358 9.440291 7.666576 5.972064 29 C 6.590842 7.302140 8.394163 6.570733 5.515666 30 C 7.549223 8.151582 9.482254 7.660222 6.312558 31 C 8.920537 9.488013 10.786433 8.956908 7.718720 32 H 1.095703 2.799346 2.648083 2.150486 2.109930 33 H 2.852665 1.093754 3.456355 4.188548 2.645391 34 H 2.732515 1.090681 2.893482 4.202666 3.059234 35 H 2.162424 4.184989 3.499230 1.091028 2.748171 36 H 2.167694 4.226163 2.667054 1.093025 3.441426 37 H 2.163146 4.700553 3.996957 1.092177 2.729623 38 H 3.220873 2.432823 2.694325 3.769888 3.736983 39 H 3.751211 3.887815 2.131914 3.606581 4.912566 40 H 5.168162 5.061141 3.427972 5.615048 6.492640 41 H 5.626691 5.713162 3.426306 5.361142 7.009851 42 H 4.948249 2.867340 3.724021 6.211051 5.557472 43 H 4.942368 5.341154 7.145975 5.842635 3.495782 44 H 6.459011 4.456075 4.811719 7.235897 7.036287 45 H 6.337281 6.797981 8.551189 6.937404 4.842589 46 H 4.582398 5.498622 6.303793 4.501071 3.732937 47 H 8.292599 8.746552 10.408755 8.657210 6.865879 48 H 7.060928 7.798739 8.675198 6.876634 6.151965 16 17 18 19 20 16 C 0.000000 17 C 2.371294 0.000000 18 C 6.656671 6.784855 0.000000 19 C 1.385135 2.785694 8.015183 0.000000 20 C 2.757831 1.391120 8.125219 2.427357 0.000000 21 C 3.420976 4.129142 6.927830 4.132284 4.744571 22 C 6.652638 7.241564 1.376721 8.014457 8.521829 23 C 2.366263 2.385754 8.640955 1.387254 1.386617 24 C 7.940196 7.776254 1.463772 9.286025 9.144396 25 C 4.575237 4.119036 7.417667 5.162895 4.749887 26 C 9.132196 9.114609 2.503464 10.497343 10.483836 27 C 8.182869 7.605230 2.481926 9.469985 8.964869 28 C 10.341768 10.125068 3.772573 11.696152 11.503001 29 C 9.510256 8.784027 3.759131 10.779462 10.130863 30 C 10.520423 9.985291 4.270428 11.833365 11.351266 31 C 11.868427 11.208507 5.693715 13.165720 12.562522 32 H 2.769258 3.868443 4.307243 4.003374 4.842679 33 H 4.137780 4.463245 3.704103 5.460307 5.715723 34 H 2.955903 4.196032 4.732587 4.239826 5.198731 35 H 4.528383 3.780637 4.084730 5.544521 4.933699 36 H 3.332343 2.973540 5.334637 4.116931 3.817204 37 H 4.542595 4.603549 4.287243 5.507674 5.555008 38 H 3.978577 2.852334 4.927301 5.025657 4.165695 39 H 3.353051 1.084744 6.558618 3.870402 2.148064 40 H 2.153545 3.868377 8.680861 1.082739 3.412980 41 H 3.841394 2.165316 8.882914 3.402229 1.083656 42 H 3.335376 4.630149 7.164605 3.979422 5.133388 43 H 7.566393 8.272769 2.221387 8.920344 9.542092 44 H 5.454332 4.645921 8.150780 5.917124 5.159478 45 H 9.224398 9.476612 2.733781 10.598433 10.826040 46 H 7.446316 6.676009 2.674178 8.682329 8.016047 47 H 11.259387 11.141662 4.647710 12.625333 12.520878 48 H 9.874421 8.897795 4.628613 11.084529 10.204636 21 22 23 24 25 21 C 0.000000 22 C 6.836059 0.000000 23 C 4.723130 8.833965 0.000000 24 C 8.028351 2.531794 9.797895 0.000000 25 C 2.087328 7.670150 5.216517 8.242065 0.000000 26 C 9.016740 3.010506 11.085946 1.404626 9.296567 27 C 8.347835 3.777358 9.788589 1.403943 8.245068 28 C 10.135480 4.393198 12.200329 2.426507 10.220430 29 C 9.543218 4.954088 11.029052 2.426800 9.270018 30 C 10.382867 5.209990 12.183142 2.806762 10.215475 31 C 11.654021 6.608912 13.455277 4.230060 11.351623 32 H 4.772699 4.219720 4.869409 5.680654 5.928066 33 H 3.258936 3.782981 6.105836 4.774926 3.893645 34 H 2.649787 4.443554 5.188274 6.041614 4.134784 35 H 6.317870 4.898225 5.683607 4.868166 6.508989 36 H 5.953281 5.808812 4.292713 6.365277 6.447079 37 H 6.869021 4.713087 5.929249 5.300557 7.531409 38 H 3.746808 5.581943 5.066365 5.670280 3.232787 39 H 4.607950 7.204828 3.373131 7.382431 4.172673 40 H 4.604085 8.534170 2.162920 10.013312 5.878033 41 H 5.564798 9.386328 2.145033 9.803513 5.239087 42 H 1.081292 6.878027 4.830207 8.373753 3.148233 43 H 7.548056 1.080728 9.802533 2.937886 8.444501 44 H 3.131848 8.512060 5.758545 8.849472 1.080955 45 H 9.051636 2.703743 11.307894 2.164270 9.541979 46 H 7.802521 4.050401 8.901980 2.148012 7.608464 47 H 10.947747 5.049832 13.180926 3.409798 11.086063 48 H 9.958828 5.899191 11.202312 3.410398 9.489039 26 27 28 29 30 26 C 0.000000 27 C 2.414823 0.000000 28 C 1.383483 2.789116 0.000000 29 C 2.789152 1.384633 2.428192 0.000000 30 C 2.413462 2.413423 1.404866 1.403684 0.000000 31 C 3.714490 3.714917 2.451145 2.450487 1.423298 32 H 6.799266 6.141753 8.067776 7.519863 8.391458 33 H 5.777126 5.207238 6.917988 6.448267 7.217317 34 H 7.004619 6.615032 8.264571 7.936445 8.685755 35 H 6.237640 4.610207 7.167987 5.799754 6.988107 36 H 7.685220 6.297810 8.734596 7.536453 8.677272 37 H 6.513088 5.405432 7.581073 6.648855 7.647757 38 H 6.940228 5.453690 7.838479 6.552152 7.675966 39 H 8.749487 7.036734 9.653738 8.125472 9.383281 40 H 11.167962 10.300623 12.413781 11.636342 12.637275 41 H 11.169772 9.489982 12.114720 10.577850 11.852762 42 H 9.301866 8.837551 10.496220 10.086012 10.862312 43 H 2.894178 4.317337 4.227129 5.310058 5.280477 44 H 9.905415 8.718478 10.730850 9.640890 10.615804 45 H 1.085424 3.404263 2.130849 3.874522 3.391239 46 H 3.394241 1.084497 3.873545 2.145998 3.399593 47 H 2.146117 3.873806 1.084701 3.410566 2.159709 48 H 3.873998 2.147715 3.410631 1.084859 2.158346 31 32 33 34 35 31 C 0.000000 32 H 9.786858 0.000000 33 H 8.542153 3.309317 0.000000 34 H 10.060539 2.561288 1.776643 0.000000 35 H 8.222056 3.060368 4.292468 4.716117 0.000000 36 H 9.947556 2.496254 4.741140 4.508915 1.773100 37 H 8.939804 2.485718 4.914249 4.840247 1.770684 38 H 8.861325 4.030226 2.559090 3.492799 3.467078 39 H 10.539716 4.321362 4.495076 4.648131 3.466566 40 H 13.995208 4.533562 6.142810 4.712252 6.424700 41 H 13.000877 5.819915 6.562494 6.200298 5.488949 42 H 12.177574 4.680811 3.652016 2.544648 6.701965 43 H 6.607932 5.156204 4.588162 5.197261 5.963842 44 H 11.668976 6.869916 4.782244 5.186735 7.122442 45 H 4.579902 6.825140 5.876612 6.930358 6.730208 46 H 4.593581 5.580126 4.810176 6.185312 3.699078 47 H 2.674354 8.943685 7.757444 9.061868 8.204785 48 H 2.673135 8.052952 7.002917 8.525794 5.988448 36 37 38 39 40 36 H 0.000000 37 H 1.770989 0.000000 38 H 3.970932 4.805696 0.000000 39 H 3.135077 4.662624 2.375367 0.000000 40 H 4.926123 6.166201 6.003469 4.953059 0.000000 41 H 4.489341 6.254873 4.715932 2.498697 4.300445 42 H 6.165174 6.983605 4.558072 5.273073 4.214584 43 H 6.855721 5.696252 6.552951 8.255073 9.374977 44 H 7.139168 8.293125 3.754143 4.537695 6.661273 45 H 8.019902 6.786777 7.387621 9.222944 11.182621 46 H 5.433718 4.726565 4.642465 6.055059 9.562042 47 H 9.735258 8.526077 8.831953 10.696466 13.306192 48 H 7.759699 7.012904 6.721188 8.138294 11.995945 41 42 43 44 45 41 H 0.000000 42 H 6.043169 0.000000 43 H 10.425162 7.524120 0.000000 44 H 5.445049 4.164590 9.288380 0.000000 45 H 11.586387 9.222165 2.217293 10.225832 0.000000 46 H 8.492196 8.345335 4.798375 8.056249 4.297599 47 H 13.155321 11.266232 4.670758 11.602787 2.454579 48 H 10.546063 10.580643 6.335061 9.758951 4.959346 46 47 48 46 H 0.000000 47 H 4.958244 0.000000 48 H 2.478973 4.305851 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): 0.2928355 0.0606423 0.0594095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6370745878 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000654 -0.000101 -0.001773 Rot= 1.000000 -0.000192 0.000070 0.000014 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1633 1469. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3507. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1633 1469. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28981056 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000070882 0.000036253 -0.000076299 2 9 0.000084957 0.000152278 0.000055718 3 9 0.000100382 0.000032695 0.000043603 4 8 -0.000044773 0.000366533 -0.000034149 5 7 0.000103911 0.000050721 0.000142963 6 7 -0.000064231 -0.000030548 0.000157038 7 7 -0.000116183 -0.000107660 -0.000030356 8 7 0.000354853 -0.000196079 -0.000045235 9 7 -0.000170397 -0.000006732 -0.000078997 10 6 0.000064459 -0.000068826 0.000030795 11 6 0.000027722 -0.000053390 -0.000053846 12 6 -0.000147927 0.000033018 0.000025561 13 6 -0.000074819 -0.000032981 -0.000067076 14 6 0.000003830 -0.000086097 -0.000087149 15 6 -0.000028823 0.000084536 0.000046516 16 6 -0.000023921 -0.000030701 0.000007678 17 6 -0.000028314 0.000051402 0.000002550 18 6 -0.000080101 0.000005948 0.000013100 19 6 0.000087979 0.000025039 0.000034043 20 6 0.000004967 -0.000027865 0.000044463 21 6 -0.000129253 -0.000154983 0.000157104 22 6 0.000120071 -0.000008280 -0.000001944 23 6 -0.000136924 -0.000022673 -0.000120763 24 6 0.000094684 -0.000014113 0.000046817 25 6 -0.000007485 0.000292714 -0.000244681 26 6 0.000030237 0.000045263 -0.000077223 27 6 0.000020538 -0.000013622 -0.000170384 28 6 -0.000097319 -0.000027703 0.000025409 29 6 -0.000053067 -0.000024760 0.000163022 30 6 -0.000090749 0.000026891 -0.000218026 31 6 0.000282382 0.000002304 0.000223599 32 1 0.000001850 -0.000019982 0.000001104 33 1 0.000041802 -0.000050592 0.000028744 34 1 -0.000087539 -0.000088724 0.000064697 35 1 -0.000004754 0.000019228 0.000022510 36 1 0.000024227 -0.000017191 0.000004340 37 1 0.000014908 0.000001125 -0.000024616 38 1 -0.000053022 -0.000107579 -0.000057663 39 1 0.000018168 -0.000006852 0.000021537 40 1 -0.000013215 -0.000006703 -0.000008151 41 1 -0.000012546 0.000003781 -0.000005623 42 1 -0.000025857 -0.000065119 0.000022120 43 1 0.000040987 -0.000028927 -0.000000371 44 1 0.000005015 0.000045525 -0.000033235 45 1 -0.000015330 0.000006188 0.000049232 46 1 0.000009349 0.000008646 0.000023444 47 1 0.000031115 0.000000868 0.000015160 48 1 0.000009042 0.000007729 -0.000037079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366533 RMS 0.000090843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331190 RMS 0.000075009 Search for a local minimum. Step number 5 out of a maximum of 270 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= -3.49D-06 DEPred=-1.11D-05 R= 3.14D-01 Trust test= 3.14D-01 RLast= 4.37D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00251 0.00432 0.00444 0.00684 0.00782 Eigenvalues --- 0.00918 0.01130 0.01258 0.01463 0.01603 Eigenvalues --- 0.01674 0.01708 0.01759 0.01801 0.01944 Eigenvalues --- 0.01988 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02175 0.02191 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02370 0.02444 Eigenvalues --- 0.02479 0.02521 0.02882 0.03841 0.04746 Eigenvalues --- 0.04940 0.05383 0.05531 0.05635 0.05678 Eigenvalues --- 0.05919 0.06604 0.07448 0.09276 0.12682 Eigenvalues --- 0.14927 0.15753 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16011 0.16040 0.16781 Eigenvalues --- 0.17287 0.18698 0.19588 0.21790 0.21949 Eigenvalues --- 0.22347 0.22590 0.22770 0.23419 0.23658 Eigenvalues --- 0.24061 0.24170 0.24614 0.24803 0.24865 Eigenvalues --- 0.24981 0.24999 0.25000 0.25000 0.25388 Eigenvalues --- 0.26234 0.27691 0.28091 0.28778 0.29395 Eigenvalues --- 0.30216 0.32067 0.32737 0.33578 0.34051 Eigenvalues --- 0.34327 0.34488 0.34543 0.34812 0.35080 Eigenvalues --- 0.35218 0.35372 0.35378 0.35415 0.35496 Eigenvalues --- 0.35547 0.35660 0.35794 0.35896 0.36122 Eigenvalues --- 0.36607 0.38881 0.41361 0.41495 0.42234 Eigenvalues --- 0.42822 0.42928 0.43725 0.44928 0.45377 Eigenvalues --- 0.46394 0.46678 0.46915 0.47032 0.47156 Eigenvalues --- 0.47558 0.48010 0.48429 0.48541 0.51175 Eigenvalues --- 0.52109 0.52735 0.54230 0.55585 0.58688 Eigenvalues --- 0.60747 0.64155 1.22007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.81336713D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95023 0.09331 -0.25320 0.05386 0.15581 Iteration 1 RMS(Cart)= 0.00650244 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31809 -0.00004 0.00095 -0.00125 -0.00031 3.31779 R2 3.23179 0.00010 0.00095 -0.00086 0.00009 3.23188 R3 2.56423 0.00005 0.00086 -0.00092 -0.00006 2.56417 R4 2.54046 -0.00011 -0.00119 0.00126 0.00007 2.54054 R5 2.66851 0.00012 -0.00129 0.00144 0.00015 2.66866 R6 1.84069 -0.00009 -0.00005 0.00002 -0.00003 1.84066 R7 2.57195 0.00015 -0.00052 0.00052 0.00000 2.57196 R8 2.73847 -0.00020 -0.00060 0.00063 0.00003 2.73849 R9 2.54284 -0.00010 0.00089 -0.00099 -0.00010 2.54274 R10 2.45938 -0.00010 -0.00100 0.00102 0.00002 2.45940 R11 2.60415 -0.00002 -0.00073 0.00061 -0.00012 2.60402 R12 2.50930 -0.00005 0.00031 -0.00029 0.00002 2.50932 R13 2.50472 0.00004 -0.00133 0.00134 0.00001 2.50473 R14 2.56179 0.00005 -0.00058 0.00053 -0.00006 2.56173 R15 2.21011 -0.00012 -0.00031 0.00025 -0.00005 2.21006 R16 2.94436 0.00008 -0.00020 -0.00003 -0.00023 2.94413 R17 2.92139 -0.00010 -0.00005 -0.00004 -0.00009 2.92130 R18 2.89026 -0.00003 -0.00007 -0.00018 -0.00025 2.89001 R19 2.88147 0.00011 -0.00017 0.00015 -0.00002 2.88145 R20 2.83722 0.00002 -0.00039 0.00041 0.00002 2.83724 R21 2.07058 0.00001 0.00063 -0.00052 0.00010 2.07068 R22 2.06690 0.00003 0.00018 -0.00017 0.00001 2.06690 R23 2.06109 0.00012 0.00019 -0.00004 0.00015 2.06124 R24 2.63648 -0.00010 -0.00023 0.00018 -0.00005 2.63642 R25 2.63932 -0.00003 -0.00030 0.00012 -0.00018 2.63914 R26 2.06174 -0.00001 -0.00014 0.00009 -0.00005 2.06170 R27 2.06552 -0.00002 0.00010 -0.00006 0.00004 2.06555 R28 2.06391 0.00000 0.00008 -0.00005 0.00003 2.06394 R29 2.61753 -0.00005 -0.00006 0.00008 0.00002 2.61755 R30 2.62884 0.00002 -0.00015 0.00024 0.00008 2.62892 R31 2.04987 -0.00001 0.00013 -0.00012 0.00002 2.04989 R32 2.60162 -0.00004 0.00005 -0.00001 0.00004 2.60166 R33 2.76613 0.00006 -0.00001 0.00001 -0.00000 2.76613 R34 2.62153 0.00006 0.00011 -0.00013 -0.00002 2.62151 R35 2.04608 0.00001 -0.00001 -0.00000 -0.00001 2.04607 R36 2.62033 0.00000 0.00003 -0.00009 -0.00006 2.62027 R37 2.04781 0.00001 -0.00002 -0.00001 -0.00003 2.04778 R38 2.04335 0.00005 0.00018 -0.00012 0.00006 2.04340 R39 2.04228 0.00003 -0.00001 0.00001 -0.00000 2.04227 R40 2.65436 -0.00004 -0.00055 0.00048 -0.00007 2.65429 R41 2.65307 0.00008 -0.00056 0.00042 -0.00014 2.65293 R42 2.04271 0.00006 -0.00006 0.00010 0.00004 2.04275 R43 2.61440 -0.00007 0.00014 -0.00013 0.00002 2.61442 R44 2.05115 0.00005 0.00036 -0.00029 0.00007 2.05122 R45 2.61658 -0.00005 0.00020 -0.00012 0.00008 2.61666 R46 2.04940 -0.00002 0.00020 -0.00016 0.00004 2.04944 R47 2.65481 0.00002 -0.00048 0.00038 -0.00010 2.65471 R48 2.04979 0.00003 0.00014 -0.00012 0.00002 2.04981 R49 2.65258 -0.00002 -0.00035 0.00029 -0.00006 2.65252 R50 2.05009 0.00004 0.00010 -0.00010 0.00000 2.05009 R51 2.68964 0.00004 0.00075 -0.00061 0.00014 2.68978 A1 1.55787 0.00004 -0.00070 0.00074 0.00004 1.55791 A2 1.86435 0.00001 -0.00008 -0.00002 -0.00010 1.86425 A3 2.09128 -0.00019 -0.00064 0.00052 -0.00012 2.09116 A4 1.91201 0.00008 -0.00025 0.00028 0.00003 1.91204 A5 2.26819 0.00010 0.00068 -0.00066 0.00002 2.26821 A6 1.95039 0.00010 0.00062 -0.00060 0.00003 1.95041 A7 1.77996 0.00012 -0.00090 0.00094 0.00003 1.77999 A8 1.78457 0.00033 -0.00093 0.00104 0.00011 1.78468 A9 1.86358 0.00008 -0.00020 0.00035 0.00015 1.86373 A10 1.89929 0.00003 -0.00071 0.00076 0.00005 1.89934 A11 1.93318 -0.00001 -0.00012 0.00025 0.00014 1.93332 A12 1.92274 -0.00011 0.00035 -0.00028 0.00007 1.92281 A13 1.91571 0.00010 -0.00084 0.00091 0.00007 1.91578 A14 1.92828 -0.00009 0.00146 -0.00191 -0.00045 1.92783 A15 1.93788 0.00011 -0.00083 0.00077 -0.00006 1.93782 A16 1.95798 -0.00013 -0.00066 0.00052 -0.00014 1.95784 A17 1.85022 0.00000 0.00003 0.00010 0.00013 1.85036 A18 1.92989 0.00003 -0.00043 0.00050 0.00007 1.92996 A19 1.90593 -0.00002 0.00152 -0.00153 -0.00000 1.90592 A20 1.87868 0.00001 0.00051 -0.00051 -0.00000 1.87868 A21 1.93331 -0.00018 0.00015 -0.00031 -0.00015 1.93315 A22 1.89971 0.00000 0.00023 -0.00027 -0.00003 1.89967 A23 1.87535 0.00015 0.00060 -0.00044 0.00016 1.87551 A24 1.89836 0.00005 -0.00159 0.00157 -0.00002 1.89834 A25 1.95646 -0.00001 0.00047 -0.00054 -0.00007 1.95639 A26 1.89967 -0.00001 0.00016 -0.00004 0.00012 1.89979 A27 2.14057 -0.00033 0.00105 -0.00154 -0.00049 2.14008 A28 2.11299 0.00025 -0.00096 0.00128 0.00032 2.11331 A29 2.02958 0.00008 -0.00007 0.00023 0.00016 2.02974 A30 1.92714 -0.00005 -0.00155 0.00147 -0.00008 1.92706 A31 1.93237 0.00003 0.00005 -0.00007 -0.00002 1.93235 A32 1.92694 0.00003 0.00043 -0.00035 0.00008 1.92703 A33 1.89459 0.00001 0.00041 -0.00041 0.00000 1.89459 A34 1.89188 0.00000 0.00023 -0.00024 -0.00001 1.89187 A35 1.88983 -0.00002 0.00046 -0.00043 0.00003 1.88986 A36 1.98707 -0.00006 0.00012 -0.00009 0.00003 1.98710 A37 2.11083 0.00008 0.00031 -0.00019 0.00012 2.11095 A38 2.18528 -0.00001 -0.00045 0.00029 -0.00015 2.18513 A39 2.07766 -0.00014 0.00018 -0.00037 -0.00019 2.07747 A40 2.04508 0.00014 -0.00017 0.00044 0.00027 2.04535 A41 2.16040 -0.00000 0.00001 -0.00009 -0.00009 2.16031 A42 2.13365 -0.00005 -0.00003 -0.00006 -0.00009 2.13356 A43 2.05769 -0.00000 -0.00132 0.00140 0.00008 2.05778 A44 2.09183 0.00006 0.00135 -0.00134 0.00001 2.09183 A45 2.00129 -0.00001 -0.00028 0.00027 -0.00001 2.00128 A46 2.08186 0.00004 -0.00105 0.00093 -0.00012 2.08175 A47 2.20003 -0.00003 0.00134 -0.00121 0.00013 2.20015 A48 2.04537 -0.00001 0.00036 -0.00037 -0.00001 2.04536 A49 2.11262 0.00002 0.00018 -0.00017 0.00001 2.11263 A50 2.12519 -0.00001 -0.00054 0.00054 0.00000 2.12519 A51 2.06617 0.00000 0.00047 -0.00047 -0.00000 2.06617 A52 2.12203 0.00001 0.00033 -0.00036 -0.00003 2.12200 A53 2.09498 -0.00001 -0.00080 0.00083 0.00003 2.09501 A54 1.93183 -0.00024 0.00077 -0.00085 -0.00007 1.93176 A55 2.13670 0.00010 -0.00029 0.00043 0.00014 2.13684 A56 2.21459 0.00014 -0.00048 0.00041 -0.00007 2.21452 A57 1.92812 -0.00007 0.00024 -0.00032 -0.00008 1.92803 A58 2.10421 0.00006 0.00030 -0.00026 0.00004 2.10425 A59 2.25085 0.00001 -0.00053 0.00057 0.00004 2.25089 A60 2.06816 -0.00001 0.00026 -0.00032 -0.00006 2.06810 A61 2.08383 0.00003 0.00047 -0.00045 0.00002 2.08385 A62 2.13120 -0.00002 -0.00073 0.00077 0.00004 2.13123 A63 2.12148 -0.00006 0.00100 -0.00086 0.00014 2.12162 A64 2.09193 0.00005 -0.00096 0.00090 -0.00006 2.09187 A65 2.06978 0.00001 -0.00004 -0.00004 -0.00008 2.06970 A66 2.01619 -0.00029 0.00129 -0.00140 -0.00011 2.01609 A67 2.11513 0.00014 -0.00045 0.00053 0.00008 2.11521 A68 2.15183 0.00016 -0.00084 0.00086 0.00002 2.15185 A69 2.11161 0.00001 0.00008 -0.00003 0.00005 2.11167 A70 2.09755 -0.00001 -0.00049 0.00045 -0.00004 2.09751 A71 2.07401 0.00001 0.00040 -0.00041 -0.00001 2.07400 A72 2.11145 -0.00004 -0.00048 0.00045 -0.00002 2.11143 A73 2.07336 0.00001 -0.00106 0.00101 -0.00005 2.07331 A74 2.09837 0.00003 0.00154 -0.00147 0.00008 2.09845 A75 2.09247 0.00002 0.00050 -0.00039 0.00011 2.09258 A76 2.10000 -0.00000 0.00064 -0.00061 0.00003 2.10003 A77 2.09071 -0.00001 -0.00113 0.00100 -0.00014 2.09057 A78 2.09246 0.00004 0.00101 -0.00084 0.00016 2.09262 A79 2.10072 -0.00001 0.00015 -0.00019 -0.00003 2.10069 A80 2.09001 -0.00002 -0.00116 0.00103 -0.00013 2.08987 A81 2.08859 -0.00002 -0.00107 0.00085 -0.00022 2.08838 A82 2.09704 -0.00006 0.00028 -0.00022 0.00006 2.09709 A83 2.09755 0.00009 0.00079 -0.00063 0.00016 2.09772 A84 3.13859 0.00032 0.00078 0.00302 0.00380 3.14239 A85 3.14226 -0.00002 0.00009 -0.00029 -0.00020 3.14206 D1 0.00755 -0.00001 -0.00003 -0.00010 -0.00013 0.00743 D2 -3.13047 -0.00001 0.00220 -0.00192 0.00028 -3.13019 D3 -0.00692 0.00001 -0.00002 0.00023 0.00021 -0.00671 D4 3.14057 0.00002 0.00016 0.00007 0.00023 3.14080 D5 -2.87565 0.00002 0.00396 -0.00542 -0.00146 -2.87710 D6 -0.80063 -0.00005 0.00389 -0.00515 -0.00126 -0.80189 D7 1.32240 -0.00015 0.00516 -0.00687 -0.00171 1.32069 D8 3.00771 0.00004 -0.00047 0.00030 -0.00017 3.00753 D9 0.01407 0.00006 0.00080 -0.00053 0.00027 0.01434 D10 -1.03267 0.00002 0.00193 -0.00124 0.00069 -1.03199 D11 1.05371 -0.00003 0.00022 0.00033 0.00055 1.05426 D12 3.10815 0.00004 0.00086 -0.00010 0.00076 3.10891 D13 1.92669 -0.00002 0.00023 -0.00010 0.00013 1.92682 D14 -2.27012 -0.00007 -0.00148 0.00148 -0.00001 -2.27012 D15 -0.21567 0.00001 -0.00084 0.00105 0.00021 -0.21546 D16 -0.02072 -0.00006 -0.00080 0.00059 -0.00020 -0.02092 D17 3.13250 -0.00005 -0.00205 0.00148 -0.00057 3.13193 D18 -2.99468 -0.00000 0.00081 -0.00049 0.00032 -2.99436 D19 0.15854 0.00001 -0.00045 0.00040 -0.00005 0.15849 D20 -0.00586 0.00001 0.00008 -0.00007 0.00001 -0.00585 D21 3.13199 0.00001 -0.00226 0.00184 -0.00042 3.13157 D22 0.00034 0.00000 -0.00010 0.00026 0.00016 0.00050 D23 3.14068 -0.00001 0.00038 -0.00043 -0.00005 3.14063 D24 -0.00342 -0.00004 -0.00061 0.00035 -0.00026 -0.00369 D25 3.12947 -0.00002 -0.00059 0.00043 -0.00015 3.12931 D26 0.01713 0.00003 0.00038 -0.00034 0.00004 0.01717 D27 -3.13673 0.00002 0.00171 -0.00128 0.00043 -3.13630 D28 -0.00839 0.00000 0.00016 -0.00002 0.00015 -0.00824 D29 -3.14108 -0.00001 0.00014 -0.00010 0.00004 -3.14104 D30 -0.95505 0.00001 0.00671 -0.00560 0.00111 -0.95395 D31 1.21424 0.00004 0.00503 -0.00397 0.00106 1.21529 D32 -3.02299 -0.00002 0.00531 -0.00425 0.00106 -3.02193 D33 -3.01476 -0.00002 0.00748 -0.00656 0.00092 -3.01383 D34 -0.84547 0.00001 0.00581 -0.00493 0.00087 -0.84459 D35 1.20049 -0.00005 0.00608 -0.00521 0.00088 1.20137 D36 1.14135 0.00010 0.00599 -0.00459 0.00140 1.14275 D37 -2.97255 0.00012 0.00431 -0.00296 0.00135 -2.97120 D38 -0.92659 0.00006 0.00459 -0.00324 0.00135 -0.92524 D39 1.28299 -0.00016 -0.00322 -0.00471 -0.00793 1.27507 D40 -0.80419 -0.00009 -0.00260 -0.00518 -0.00778 -0.81197 D41 -2.90566 -0.00010 -0.00203 -0.00584 -0.00787 -2.91354 D42 -2.96263 -0.00011 -0.00368 -0.00399 -0.00767 -2.97030 D43 1.23337 -0.00003 -0.00306 -0.00447 -0.00753 1.22584 D44 -0.86810 -0.00005 -0.00249 -0.00513 -0.00762 -0.87572 D45 -0.84302 -0.00011 -0.00354 -0.00430 -0.00784 -0.85086 D46 -2.93020 -0.00003 -0.00292 -0.00477 -0.00770 -2.93790 D47 1.25151 -0.00005 -0.00235 -0.00543 -0.00779 1.24373 D48 -3.06552 0.00017 -0.00458 0.01092 0.00634 -3.05919 D49 0.06501 0.00013 -0.00189 0.00756 0.00567 0.07068 D50 1.16414 0.00002 -0.00375 0.00977 0.00602 1.17017 D51 -1.98851 -0.00002 -0.00106 0.00642 0.00536 -1.98316 D52 -0.95963 0.00015 -0.00458 0.01077 0.00618 -0.95344 D53 2.17091 0.00011 -0.00189 0.00741 0.00552 2.17642 D54 1.11848 -0.00004 -0.00055 -0.00033 -0.00088 1.11760 D55 -0.98024 -0.00004 -0.00009 -0.00073 -0.00082 -0.98106 D56 -3.07288 -0.00006 -0.00098 0.00009 -0.00089 -3.07377 D57 -1.06667 0.00002 0.00122 -0.00194 -0.00071 -1.06738 D58 3.11780 0.00002 0.00168 -0.00233 -0.00065 3.11715 D59 1.02516 0.00001 0.00079 -0.00152 -0.00073 1.02443 D60 -3.13071 0.00001 -0.00008 -0.00068 -0.00075 -3.13147 D61 1.05375 0.00001 0.00039 -0.00107 -0.00069 1.05307 D62 -1.03889 -0.00000 -0.00051 -0.00026 -0.00076 -1.03965 D63 1.78603 -0.00007 0.00040 -0.00184 -0.00144 1.78460 D64 -1.35156 -0.00007 0.00290 -0.00388 -0.00098 -1.35255 D65 -2.32343 0.00000 -0.00149 -0.00007 -0.00156 -2.32499 D66 0.82215 -0.00000 0.00101 -0.00211 -0.00110 0.82105 D67 -0.24284 -0.00000 0.00042 -0.00194 -0.00152 -0.24436 D68 2.90275 -0.00001 0.00292 -0.00398 -0.00106 2.90168 D69 -0.00206 0.00007 0.00007 0.00022 0.00029 -0.00177 D70 3.12784 -0.00001 0.00129 -0.00171 -0.00042 3.12742 D71 -3.13308 0.00011 -0.00249 0.00342 0.00092 -3.13216 D72 -0.00319 0.00003 -0.00127 0.00148 0.00022 -0.00297 D73 -3.12997 0.00000 -0.00130 0.00164 0.00034 -3.12963 D74 0.01756 0.00002 -0.00140 0.00203 0.00064 0.01820 D75 0.00123 -0.00004 0.00123 -0.00152 -0.00029 0.00094 D76 -3.13442 -0.00002 0.00113 -0.00113 0.00001 -3.13441 D77 3.13334 -0.00008 0.00160 -0.00234 -0.00073 3.13260 D78 -0.00628 -0.00006 0.00138 -0.00197 -0.00059 -0.00687 D79 0.00324 0.00000 0.00040 -0.00043 -0.00004 0.00321 D80 -3.13637 0.00002 0.00018 -0.00007 0.00011 -3.13627 D81 0.00049 0.00003 -0.00035 0.00054 0.00019 0.00067 D82 -3.14049 0.00001 -0.00052 0.00059 0.00007 -3.14041 D83 3.13602 0.00000 -0.00026 0.00014 -0.00012 3.13591 D84 -0.00495 -0.00001 -0.00043 0.00020 -0.00023 -0.00518 D85 0.00535 -0.00001 0.00008 -0.00033 -0.00026 0.00509 D86 3.14041 -0.00002 -0.00012 -0.00016 -0.00028 3.14013 D87 -3.13489 -0.00000 -0.00044 0.00041 -0.00003 -3.13492 D88 0.00017 -0.00001 -0.00063 0.00058 -0.00005 0.00011 D89 -3.10122 -0.00005 0.00164 -0.00390 -0.00227 -3.10349 D90 0.03972 -0.00004 0.00193 -0.00410 -0.00217 0.03755 D91 0.03897 -0.00006 0.00217 -0.00467 -0.00251 0.03646 D92 -3.10327 -0.00005 0.00246 -0.00487 -0.00241 -3.10568 D93 3.14102 0.00001 -0.00026 0.00035 0.00010 3.14111 D94 -0.00132 -0.00002 0.00058 -0.00067 -0.00008 -0.00140 D95 -0.00257 -0.00001 -0.00003 -0.00001 -0.00005 -0.00262 D96 3.13828 -0.00003 0.00081 -0.00103 -0.00022 3.13806 D97 3.14039 -0.00002 0.00024 -0.00041 -0.00017 3.14022 D98 -0.00045 0.00001 -0.00060 0.00061 0.00001 -0.00044 D99 -0.00181 -0.00001 0.00041 -0.00047 -0.00006 -0.00187 D100 3.14053 0.00002 -0.00044 0.00056 0.00012 3.14065 D101 -3.14096 0.00000 0.00019 -0.00022 -0.00003 -3.14099 D102 0.00401 -0.00001 0.00048 -0.00068 -0.00019 0.00382 D103 0.00128 -0.00000 -0.00010 -0.00003 -0.00012 0.00115 D104 -3.13694 -0.00001 0.00019 -0.00048 -0.00029 -3.13723 D105 -3.14159 -0.00000 -0.00024 0.00024 0.00000 -3.14159 D106 0.00044 0.00000 0.00014 -0.00009 0.00005 0.00049 D107 -0.00063 0.00000 0.00004 0.00005 0.00009 -0.00053 D108 3.14141 0.00001 0.00042 -0.00028 0.00014 3.14155 D109 -0.00106 0.00000 0.00008 -0.00001 0.00007 -0.00099 D110 -3.14077 -0.00000 0.00009 -0.00012 -0.00002 -3.14079 D111 3.13720 0.00001 -0.00021 0.00044 0.00023 3.13743 D112 -0.00251 0.00001 -0.00019 0.00033 0.00014 -0.00237 D113 -0.00023 -0.00000 0.00003 -0.00004 -0.00001 -0.00024 D114 -3.14151 -0.00000 0.00012 -0.00013 -0.00001 -3.14152 D115 3.14092 -0.00000 -0.00036 0.00029 -0.00006 3.14086 D116 -0.00036 -0.00000 -0.00027 0.00021 -0.00006 -0.00042 D117 0.00019 0.00000 -0.00001 0.00002 0.00002 0.00020 D118 -3.14043 -0.00000 -0.00010 0.00004 -0.00006 -3.14049 D119 3.13990 0.00000 -0.00002 0.00013 0.00011 3.14001 D120 -0.00071 0.00000 -0.00011 0.00015 0.00003 -0.00068 D121 0.00045 -0.00000 -0.00005 0.00000 -0.00005 0.00041 D122 3.14107 0.00000 0.00005 -0.00002 0.00003 3.14110 D123 -3.14145 -0.00000 -0.00013 0.00009 -0.00004 -3.14149 D124 -0.00084 0.00000 -0.00004 0.00007 0.00003 -0.00080 Item Value Threshold Converged? Maximum Force 0.000331 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.046702 0.000006 NO RMS Displacement 0.006505 0.000004 NO Predicted change in Energy=-7.801913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763083 -1.452652 2.598637 2 9 0 -3.563297 -1.052342 1.720418 3 9 0 -6.946866 -1.000684 -1.523352 4 8 0 -0.805598 0.386484 -1.192941 5 7 0 -2.253278 2.000272 0.854849 6 7 0 1.598975 -1.024457 0.202349 7 7 0 -2.020136 2.784434 -0.232861 8 7 0 -3.922263 3.428798 0.824634 9 7 0 8.783763 0.606974 -1.741772 10 6 0 -1.524507 -0.151381 -0.102912 11 6 0 -0.843696 -1.504581 0.261232 12 6 0 -1.431893 0.829449 1.088373 13 6 0 -2.985785 -0.393541 -0.483517 14 6 0 -0.763323 -2.421274 -0.954587 15 6 0 0.516562 -1.309887 0.866206 16 6 0 -3.939992 -0.829933 0.435968 17 6 0 -3.437944 -0.171445 -1.786068 18 6 0 2.689366 -0.894844 1.034878 19 6 0 -5.272306 -1.041286 0.121476 20 6 0 -4.764360 -0.370422 -2.155347 21 6 0 -3.392195 2.390697 1.455654 22 6 0 2.418777 -1.089890 2.370601 23 6 0 -5.659712 -0.803353 -1.189152 24 6 0 3.996230 -0.575139 0.458233 25 6 0 -3.050816 3.620840 -0.195846 26 6 0 5.147734 -0.476541 1.256475 27 6 0 4.116571 -0.360118 -0.923841 28 6 0 6.377040 -0.172971 0.699071 29 6 0 5.341385 -0.056364 -1.493836 30 6 0 6.484691 0.040264 -0.685286 31 6 0 7.746948 0.351571 -1.264753 32 1 0 -1.481758 -1.969173 1.021310 33 1 0 -0.391159 1.145386 1.203969 34 1 0 -1.767844 0.374777 2.021201 35 1 0 -0.123312 -1.981606 -1.720985 36 1 0 -1.755980 -2.584442 -1.382085 37 1 0 -0.347730 -3.391370 -0.673382 38 1 0 -1.063110 1.323046 -1.265664 39 1 0 -2.716163 0.161876 -2.524051 40 1 0 -5.976915 -1.376203 0.872252 41 1 0 -5.103392 -0.195764 -3.169658 42 1 0 -3.779192 1.901316 2.338829 43 1 0 3.092939 -1.045737 3.214118 44 1 0 -3.165054 4.401587 -0.934692 45 1 0 5.085049 -0.641785 2.327451 46 1 0 3.229610 -0.435456 -1.543361 47 1 0 7.259510 -0.100259 1.325618 48 1 0 5.422940 0.107946 -2.563075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432728 0.000000 3 F 8.754335 4.687564 0.000000 4 O 4.496582 4.261782 6.304648 0.000000 5 N 4.905295 3.432756 6.057338 2.982202 0.000000 6 N 2.573764 5.380925 8.718371 3.117621 4.941112 7 N 5.806599 4.573565 6.345483 2.854298 1.361021 8 N 6.994863 4.583874 5.855047 4.799988 2.197069 9 N 9.349466 12.930196 15.814075 9.607584 11.423659 10 C 3.771570 2.879744 5.669298 1.412194 2.465365 11 C 2.836882 3.119290 6.378662 2.385833 3.824042 12 C 3.508106 2.912644 6.370668 2.406835 1.449149 13 C 4.967435 2.371680 4.140053 2.421764 2.838685 14 C 3.986671 4.107247 6.370068 2.818174 5.004407 15 C 1.755696 4.176273 7.842726 2.977561 4.316167 16 C 5.213812 1.356899 3.592963 3.735967 3.321223 17 C 6.206107 3.617615 3.615133 2.755419 3.618595 18 C 2.543040 6.292102 9.970592 4.338174 5.730954 19 C 6.536931 2.340395 2.347607 4.870083 4.347809 20 C 7.370496 4.114502 2.357961 4.143783 4.581157 21 C 5.774433 3.457440 5.745574 4.209799 1.345560 22 C 1.710239 6.017420 10.143278 5.027435 5.802990 23 C 7.484734 3.594795 1.344393 4.997815 4.862309 24 C 3.975500 7.679015 11.129201 5.168041 6.770997 25 C 6.935076 5.076744 6.188696 4.061558 2.089561 26 C 4.688214 8.742359 12.421011 6.495122 7.814786 27 C 4.984713 8.151788 11.098170 4.985737 7.022119 28 C 6.063204 10.031288 13.533320 7.448690 8.901103 29 C 6.297523 9.519283 12.324517 6.170255 8.211271 30 C 6.763856 10.389574 13.497876 7.316139 9.086569 31 C 8.182626 11.781505 14.758172 8.552919 10.354489 32 H 2.791786 2.379524 6.105790 3.302911 4.047153 33 H 3.166572 3.893480 7.417627 2.548111 2.078510 34 H 3.174669 2.313177 6.424797 3.355110 2.058703 35 H 4.441241 4.953815 6.896532 2.520356 5.198752 36 H 4.844871 3.903747 5.428954 3.124965 5.125502 37 H 3.962151 4.641250 7.070108 3.840803 5.919156 38 H 5.096303 4.561807 6.331248 0.974037 2.524224 39 H 6.399514 4.495272 4.500199 2.339350 3.874393 40 H 6.958004 2.578725 2.611655 5.840771 5.026565 41 H 8.322772 5.197929 2.599349 4.766284 5.398368 42 H 5.652333 3.025416 5.776867 4.859051 2.130822 43 H 2.443896 6.821778 11.101502 6.055743 6.589868 44 H 7.885861 6.078943 6.620661 4.664202 3.130512 45 H 4.405728 8.679339 12.638215 6.939036 7.937258 46 H 4.926925 7.561507 10.192181 4.132951 6.461134 47 H 6.756708 10.871774 14.517180 8.463216 9.753307 48 H 7.126921 10.022326 12.462832 6.383536 8.613212 6 7 8 9 10 6 N 0.000000 7 N 5.272098 0.000000 8 N 7.120589 2.269711 0.000000 9 N 7.619866 11.123955 13.266206 0.000000 10 C 3.257542 2.980192 4.407636 10.465247 0.000000 11 C 2.490106 4.474795 5.842365 10.057766 1.557965 12 C 3.661716 2.431801 3.609448 10.602776 1.545886 13 C 4.678514 3.330890 4.147110 11.878826 1.529326 14 C 2.978263 5.403689 6.882432 10.046731 2.541096 15 C 1.301458 4.940268 6.493076 8.878205 2.539151 16 C 5.547303 4.146906 4.276466 12.988503 2.566203 17 C 5.481969 3.627651 4.473487 12.246551 2.548462 18 C 1.377990 6.109309 7.902640 6.863449 4.427643 19 C 6.871777 5.033716 4.722150 14.274507 3.858534 20 C 6.817516 4.602156 4.901376 13.589628 3.841500 21 C 6.176231 2.211031 1.325448 12.714526 3.518458 22 C 2.318981 6.441455 7.938346 7.765566 4.748531 23 C 7.394166 5.199348 4.998516 14.522686 4.324917 24 C 2.452386 6.925388 8.880783 5.399804 5.565338 25 C 6.584671 1.327873 1.355610 12.309774 4.070369 26 C 3.742337 8.014389 9.884483 4.835721 6.817071 27 C 2.836890 6.929995 9.057367 4.836007 5.704319 28 C 4.878696 8.951385 10.911652 3.515444 7.942171 29 C 4.221360 7.990755 10.165472 3.514464 7.006009 30 C 5.078558 8.948030 11.048380 2.592886 8.032629 31 C 6.468649 10.118278 12.247667 1.169514 9.357495 32 H 3.324771 4.945662 5.927296 10.938560 2.137773 33 H 3.109999 2.721126 4.222151 9.651242 2.161948 34 H 4.074500 3.309213 3.924326 11.204923 2.201798 35 H 2.753474 5.341122 7.084114 9.275622 2.816244 36 H 4.024886 5.496846 6.761763 11.018199 2.758559 37 H 3.187293 6.413388 7.844490 10.025586 3.493962 38 H 3.840902 2.029343 4.120472 9.884349 1.933601 39 H 5.240329 3.551311 4.831267 11.535093 2.716631 40 H 7.613579 5.847074 5.226079 15.120970 4.719648 41 H 7.548436 5.197386 5.521493 13.983431 4.713313 42 H 6.484549 3.238482 2.155564 13.272320 3.906312 43 H 3.362014 7.259160 8.657029 7.725139 5.755291 44 H 7.309637 2.102044 2.148235 12.562830 4.910476 45 H 4.100636 8.293240 9.997989 5.639012 7.059277 46 H 2.460366 6.296423 8.466945 5.654612 4.975663 47 H 5.844445 9.841857 11.736153 3.497486 8.899565 48 H 4.853104 8.245778 10.480336 3.495526 7.374732 11 12 13 14 15 11 C 0.000000 12 C 2.545159 0.000000 13 C 2.525393 2.526088 0.000000 14 C 1.524796 3.897162 3.045151 0.000000 15 C 1.501400 2.902171 3.863662 2.487685 0.000000 16 C 3.173757 3.077294 1.395135 3.815395 4.502926 17 C 3.563539 3.645331 1.396572 3.592588 4.895787 18 C 3.667810 4.467754 5.896115 4.267203 2.218510 19 C 4.454970 4.379875 2.452298 4.836653 5.842753 20 C 4.743182 4.802785 2.441082 4.653613 6.156340 21 C 4.805693 2.532819 3.417241 5.989599 5.414809 22 C 3.907062 4.489502 6.151437 4.791160 2.435163 23 C 5.078321 5.072239 2.795667 5.162104 6.528969 24 C 4.932298 5.642204 7.047582 5.296945 3.579719 25 C 5.599128 3.473038 4.025200 6.505032 6.177880 26 C 6.159920 6.710094 8.317968 6.603891 4.721708 27 C 5.226705 6.020758 7.116071 5.297422 4.131149 28 C 7.355537 7.882629 9.439792 7.666436 5.972078 29 C 6.590358 7.302723 8.395010 6.568945 5.515436 30 C 7.549020 8.151134 9.482554 7.659334 6.312575 31 C 8.920376 9.487713 10.786895 8.955981 7.718803 32 H 1.095759 2.799869 2.647493 2.150515 2.109976 33 H 2.848837 1.093759 3.456587 4.185563 2.639395 34 H 2.735604 1.090760 2.889170 4.205031 3.064412 35 H 2.162335 4.184125 3.499576 1.091003 2.748491 36 H 2.167683 4.226445 2.668312 1.093044 3.441475 37 H 2.163205 4.700479 3.997795 1.092190 2.729452 38 H 3.221029 2.433337 2.693530 3.769161 3.737990 39 H 3.747134 3.891607 2.131892 3.598536 4.910238 40 H 5.171050 5.056563 3.427913 5.622371 6.493818 41 H 5.623969 5.715049 3.426183 5.356831 7.008093 42 H 4.953149 2.867464 3.723103 6.215050 5.561830 43 H 4.942386 5.339403 7.144842 5.843028 3.495738 44 H 6.457690 4.456098 4.819642 7.233267 7.029827 45 H 6.337484 6.794879 8.549944 6.938430 4.842795 46 H 4.581639 5.500512 6.305250 4.498182 3.732462 47 H 8.292587 8.744206 10.407933 8.657500 6.865975 48 H 7.060289 7.800153 8.676561 6.874157 6.151647 16 17 18 19 20 16 C 0.000000 17 C 2.371309 0.000000 18 C 6.656673 6.784170 0.000000 19 C 1.385148 2.785719 8.015233 0.000000 20 C 2.757834 1.391165 8.124690 2.427343 0.000000 21 C 3.422323 4.132243 6.925115 4.134411 4.748257 22 C 6.651641 7.240346 1.376741 8.013344 8.520522 23 C 2.366254 2.385764 8.640705 1.387243 1.386585 24 C 7.940343 7.776040 1.463771 9.286359 9.144433 25 C 4.582488 4.130387 7.406468 5.174082 4.765087 26 C 9.131532 9.113946 2.503529 10.496875 10.483387 27 C 8.184010 7.605901 2.481819 9.471415 8.965916 28 C 10.341276 10.124714 3.772640 11.695933 11.502934 29 C 9.511389 8.784945 3.759076 10.780990 10.132241 30 C 10.520859 9.985751 4.270584 11.834171 11.352132 31 C 11.868993 11.209243 5.693944 13.166726 12.563729 32 H 2.771896 3.865211 4.307278 4.004863 4.839693 33 H 4.133513 4.467356 3.698752 5.457007 5.719053 34 H 2.946611 4.193196 4.738300 4.230301 5.194034 35 H 4.532753 3.777261 4.084971 5.548965 4.931928 36 H 3.339690 2.968965 5.334562 4.123903 3.814468 37 H 4.549283 4.599501 4.286577 5.514177 5.552384 38 H 3.975842 2.853798 4.928753 5.023102 4.166368 39 H 3.353082 1.084753 6.557619 3.870437 2.148115 40 H 2.153557 3.868395 8.681162 1.082731 3.412952 41 H 3.841382 2.165325 8.882225 3.402206 1.083640 42 H 3.332635 4.628992 7.166662 3.975544 5.131176 43 H 7.564841 8.271559 2.221425 8.918620 9.540669 44 H 5.463336 4.659607 8.136684 5.931347 5.178789 45 H 9.223041 9.475424 2.733877 10.597204 10.824970 46 H 7.448259 6.677192 2.673990 8.684544 8.017626 47 H 11.258453 11.141058 4.647808 12.624655 12.520526 48 H 9.876152 8.899273 4.628530 11.086741 10.206672 21 22 23 24 25 21 C 0.000000 22 C 6.835130 0.000000 23 C 4.726371 8.832662 0.000000 24 C 8.023706 2.531892 9.798122 0.000000 25 C 2.087401 7.661205 5.231298 8.227692 0.000000 26 C 9.010611 3.010761 11.085521 1.404590 9.279762 27 C 8.343294 3.777356 9.789922 1.403867 8.231004 28 C 10.128315 4.393473 12.200253 2.426520 10.201879 29 C 9.537453 4.954158 11.030637 2.426756 9.253952 30 C 10.375984 5.210312 12.184092 2.806919 10.197350 31 C 11.646423 6.609313 13.456527 4.230291 11.332360 32 H 4.779842 4.219941 4.868324 5.680559 5.932255 33 H 3.258890 3.775344 6.105921 4.771322 3.893729 34 H 2.649960 4.449171 5.180829 6.047294 4.135001 35 H 6.316143 4.898821 5.685319 4.868035 6.502593 36 H 5.956674 5.809038 4.295186 6.364903 6.448975 37 H 6.872690 4.713407 5.931358 5.299217 7.530325 38 H 3.737658 5.582850 5.065193 5.672024 3.221077 39 H 4.611151 7.203619 3.373145 7.381966 4.182936 40 H 4.605504 8.533150 2.162906 10.013827 5.888406 41 H 5.568796 9.384932 2.145009 9.803502 5.255767 42 H 1.081322 6.882088 4.826825 8.374167 3.148312 43 H 7.547068 1.080725 9.800839 2.938078 8.435076 44 H 3.131937 8.500614 5.777497 8.831310 1.080977 45 H 9.045421 2.704010 11.306746 2.164242 9.525192 46 H 7.799330 4.050288 8.903981 2.147929 7.596913 47 H 10.939863 5.050155 13.180467 3.409819 11.066357 48 H 9.953278 5.899234 11.204611 3.410339 9.473581 26 27 28 29 30 26 C 0.000000 27 C 2.414669 0.000000 28 C 1.383491 2.789012 0.000000 29 C 2.788953 1.384677 2.427966 0.000000 30 C 2.413499 2.413546 1.404814 1.403653 0.000000 31 C 3.714603 3.715153 2.451203 2.450638 1.423372 32 H 6.799516 6.141169 8.067893 7.519314 8.391342 33 H 5.771719 5.207086 6.913863 6.448598 7.215808 34 H 7.009620 6.621154 8.269655 7.942449 8.691450 35 H 6.238141 4.608825 7.168152 5.798367 6.987584 36 H 7.685474 6.296385 8.734553 7.535002 8.676594 37 H 6.513117 5.401963 7.580518 6.645407 7.645798 38 H 6.940769 5.457012 7.839265 6.555333 7.677999 39 H 8.748761 7.037002 9.653340 8.126072 9.383579 40 H 11.167579 10.302273 12.413620 11.638052 12.638193 41 H 11.169381 9.490966 12.114781 10.579280 11.853754 42 H 9.301382 8.837544 10.494786 10.084977 10.860759 43 H 2.894570 4.317476 4.227588 5.310292 5.280978 44 H 9.884320 8.700346 10.707349 9.620055 10.592493 45 H 1.085461 3.404142 2.130880 3.874359 3.391278 46 H 3.394108 1.084519 3.873463 2.146102 3.399729 47 H 2.146152 3.873714 1.084713 3.410345 2.159589 48 H 3.873800 2.147737 3.410399 1.084860 2.158238 31 32 33 34 35 31 C 0.000000 32 H 9.786775 0.000000 33 H 8.541283 3.305034 0.000000 34 H 10.066246 2.564319 1.776786 0.000000 35 H 8.221488 3.060345 4.290126 4.718155 0.000000 36 H 9.946838 2.496008 4.739412 4.509930 1.773096 37 H 8.937737 2.486090 4.910040 4.843694 1.770669 38 H 8.863458 4.030412 2.565574 3.492756 3.465727 39 H 10.540328 4.316793 4.502340 4.648005 3.458657 40 H 13.996300 4.536547 6.137517 4.701307 6.430868 41 H 13.002288 5.815963 6.567529 6.196484 5.485352 42 H 12.175362 4.689856 3.652137 2.544942 6.702584 43 H 6.608522 5.156453 4.580465 5.202704 5.964509 44 H 11.644027 6.873574 4.782386 5.186974 7.114465 45 H 4.579999 6.825755 5.868990 6.934647 6.731417 46 H 4.593841 5.579141 4.812157 6.191699 3.696514 47 H 2.674279 8.944005 7.752365 9.066566 8.205323 48 H 2.673202 8.052148 7.005045 8.531950 5.986338 36 37 38 39 40 36 H 0.000000 37 H 1.771034 0.000000 38 H 3.970149 4.805027 0.000000 39 H 3.125428 4.654031 2.380008 0.000000 40 H 4.935399 6.175565 6.000176 4.953086 0.000000 41 H 4.484013 6.249769 4.717611 2.498716 4.300409 42 H 6.169328 6.990056 4.550150 5.272881 4.209865 43 H 6.855999 5.696741 6.553802 8.254125 9.373142 44 H 7.140746 8.290704 3.742343 4.550024 6.674914 45 H 8.020864 6.788247 7.387212 9.221813 11.181414 46 H 5.431414 4.721403 4.647246 6.055640 9.564533 47 H 9.735599 8.526284 8.832132 10.695921 13.305507 48 H 7.757614 7.008336 6.725220 8.139375 11.998369 41 42 43 44 45 41 H 0.000000 42 H 6.041082 0.000000 43 H 10.423767 7.528442 0.000000 44 H 5.466980 4.164668 9.276230 0.000000 45 H 11.585399 9.221837 2.217625 10.204968 0.000000 46 H 8.493599 8.345970 4.798410 8.041095 4.297489 47 H 13.155151 11.264362 4.671261 11.577874 2.454628 48 H 10.548168 10.579418 6.335286 9.738615 4.959185 46 47 48 46 H 0.000000 47 H 4.958174 0.000000 48 H 2.479072 4.305610 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): 0.2925678 0.0606833 0.0594308 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7166295746 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000118 0.000363 0.000406 Rot= 1.000000 -0.000005 -0.000058 0.000013 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1634 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1356 250. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28981520 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000033933 0.000002765 -0.000015180 2 9 -0.000037871 -0.000062841 0.000062738 3 9 0.000129480 0.000035583 0.000045167 4 8 -0.000050959 0.000013105 0.000031846 5 7 0.000075361 -0.000135938 0.000133274 6 7 -0.000109741 -0.000036434 0.000124490 7 7 -0.000221625 0.000085430 -0.000006476 8 7 0.000332059 -0.000146250 -0.000029195 9 7 -0.000057540 -0.000011203 0.000039662 10 6 0.000057021 0.000095317 -0.000055524 11 6 0.000030500 -0.000089101 -0.000002371 12 6 0.000036864 0.000052516 0.000091890 13 6 -0.000063660 0.000036913 0.000004568 14 6 -0.000015219 -0.000104945 -0.000080238 15 6 -0.000015714 0.000056518 -0.000008938 16 6 -0.000084333 0.000004974 -0.000055052 17 6 -0.000068544 0.000021507 -0.000075207 18 6 -0.000049629 -0.000012279 0.000051683 19 6 0.000111145 0.000016096 0.000084148 20 6 0.000045365 -0.000020555 0.000034705 21 6 -0.000150727 -0.000152637 0.000142202 22 6 0.000107533 0.000013448 -0.000021792 23 6 -0.000178181 -0.000035703 -0.000124790 24 6 0.000090094 -0.000012812 0.000081865 25 6 -0.000050905 0.000290289 -0.000240951 26 6 0.000049913 0.000034922 -0.000010562 27 6 0.000061306 0.000008636 -0.000231918 28 6 -0.000091220 -0.000034820 0.000074517 29 6 -0.000067291 -0.000016099 0.000074392 30 6 -0.000003181 0.000013684 -0.000055174 31 6 0.000035286 0.000008852 -0.000038214 32 1 -0.000015838 -0.000009384 0.000018403 33 1 0.000014814 0.000017419 -0.000007920 34 1 0.000043567 0.000038639 -0.000042438 35 1 0.000002434 0.000022173 0.000021395 36 1 0.000036876 -0.000014456 0.000009814 37 1 0.000001958 0.000010447 -0.000017921 38 1 0.000011532 0.000036247 -0.000047345 39 1 0.000036794 0.000024035 0.000038444 40 1 -0.000021125 -0.000004668 -0.000004325 41 1 -0.000018188 0.000003288 -0.000015449 42 1 0.000007456 -0.000065521 0.000012895 43 1 0.000038556 -0.000029643 0.000001396 44 1 0.000008774 0.000027407 -0.000024345 45 1 -0.000011338 0.000010495 0.000028896 46 1 0.000034687 0.000011392 0.000018989 47 1 0.000016850 -0.000003076 0.000026352 48 1 0.000000536 0.000006266 -0.000042407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332059 RMS 0.000075639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297032 RMS 0.000056919 Search for a local minimum. Step number 6 out of a maximum of 270 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= -4.64D-06 DEPred=-7.80D-06 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 5.0454D-01 8.6108D-02 Trust test= 5.95D-01 RLast= 2.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00329 0.00405 0.00558 0.00659 0.00843 Eigenvalues --- 0.00917 0.01111 0.01283 0.01476 0.01601 Eigenvalues --- 0.01677 0.01706 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02161 0.02171 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02227 0.02233 0.02247 0.02257 Eigenvalues --- 0.02261 0.02273 0.02318 0.02396 0.02458 Eigenvalues --- 0.02502 0.02597 0.02931 0.03891 0.04936 Eigenvalues --- 0.04980 0.05398 0.05534 0.05641 0.05679 Eigenvalues --- 0.05946 0.06599 0.07413 0.09270 0.12716 Eigenvalues --- 0.14861 0.15944 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16029 0.16141 0.16927 Eigenvalues --- 0.17294 0.18807 0.19714 0.21867 0.22269 Eigenvalues --- 0.22356 0.22553 0.23253 0.23432 0.23726 Eigenvalues --- 0.24050 0.24502 0.24670 0.24835 0.24911 Eigenvalues --- 0.24991 0.25000 0.25000 0.25234 0.26131 Eigenvalues --- 0.27752 0.27977 0.28394 0.29213 0.29957 Eigenvalues --- 0.31520 0.31862 0.32799 0.33285 0.34122 Eigenvalues --- 0.34326 0.34516 0.34559 0.34795 0.35183 Eigenvalues --- 0.35299 0.35375 0.35378 0.35472 0.35530 Eigenvalues --- 0.35594 0.35673 0.35776 0.35899 0.36032 Eigenvalues --- 0.36671 0.38980 0.41422 0.41550 0.42238 Eigenvalues --- 0.42858 0.42887 0.44149 0.44924 0.45586 Eigenvalues --- 0.46407 0.46704 0.46880 0.47056 0.47415 Eigenvalues --- 0.47556 0.48041 0.48467 0.48929 0.51678 Eigenvalues --- 0.52025 0.52825 0.54386 0.55425 0.59128 Eigenvalues --- 0.61017 0.64266 1.21832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.24205178D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84880 0.31972 0.07192 -0.11379 -0.13362 RFO-DIIS coefs: 0.00697 Iteration 1 RMS(Cart)= 0.00580687 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 0.00002 -0.00052 0.00029 -0.00023 3.31756 R2 3.23188 0.00008 -0.00018 0.00035 0.00017 3.23205 R3 2.56417 0.00006 -0.00025 0.00025 -0.00001 2.56416 R4 2.54054 -0.00014 0.00037 -0.00040 -0.00003 2.54050 R5 2.66866 0.00001 0.00007 0.00007 0.00014 2.66880 R6 1.84066 0.00003 0.00002 -0.00000 0.00002 1.84068 R7 2.57196 0.00024 -0.00032 0.00052 0.00020 2.57216 R8 2.73849 -0.00007 0.00030 -0.00032 -0.00002 2.73848 R9 2.54274 -0.00007 -0.00001 -0.00012 -0.00014 2.54260 R10 2.45940 -0.00009 0.00023 -0.00026 -0.00004 2.45936 R11 2.60402 0.00004 -0.00014 0.00007 -0.00007 2.60396 R12 2.50932 -0.00003 0.00008 -0.00009 -0.00001 2.50931 R13 2.50473 0.00005 -0.00005 0.00010 0.00006 2.50479 R14 2.56173 0.00001 -0.00010 0.00006 -0.00004 2.56169 R15 2.21006 -0.00007 0.00001 -0.00008 -0.00006 2.21000 R16 2.94413 0.00018 -0.00079 0.00089 0.00010 2.94422 R17 2.92130 0.00002 -0.00018 0.00018 0.00001 2.92131 R18 2.89001 0.00014 -0.00006 0.00004 -0.00002 2.88999 R19 2.88145 0.00010 -0.00012 0.00022 0.00009 2.88154 R20 2.83724 0.00004 -0.00008 0.00016 0.00008 2.83731 R21 2.07068 0.00003 0.00000 0.00013 0.00014 2.07082 R22 2.06690 0.00002 -0.00002 0.00004 0.00002 2.06693 R23 2.06124 -0.00007 0.00005 -0.00004 0.00001 2.06124 R24 2.63642 0.00009 0.00020 -0.00015 0.00005 2.63647 R25 2.63914 0.00004 -0.00017 0.00006 -0.00011 2.63902 R26 2.06170 -0.00001 0.00005 -0.00011 -0.00006 2.06164 R27 2.06555 -0.00004 0.00001 -0.00001 -0.00001 2.06555 R28 2.06394 -0.00001 0.00003 -0.00003 0.00001 2.06395 R29 2.61755 -0.00005 0.00011 -0.00013 -0.00002 2.61753 R30 2.62892 -0.00002 0.00011 -0.00006 0.00005 2.62897 R31 2.04989 0.00000 0.00000 0.00003 0.00003 2.04991 R32 2.60166 -0.00006 0.00012 -0.00013 -0.00001 2.60165 R33 2.76613 0.00007 -0.00012 0.00020 0.00007 2.76620 R34 2.62151 0.00006 -0.00017 0.00020 0.00003 2.62154 R35 2.04607 0.00001 -0.00003 0.00004 0.00000 2.04607 R36 2.62027 -0.00001 -0.00015 0.00009 -0.00006 2.62020 R37 2.04778 0.00002 -0.00007 0.00007 -0.00000 2.04778 R38 2.04340 0.00003 -0.00005 0.00013 0.00008 2.04349 R39 2.04227 0.00003 -0.00006 0.00008 0.00002 2.04230 R40 2.65429 -0.00002 0.00001 -0.00008 -0.00007 2.65422 R41 2.65293 0.00016 -0.00034 0.00037 0.00003 2.65295 R42 2.04275 0.00004 -0.00009 0.00017 0.00008 2.04283 R43 2.61442 -0.00009 0.00013 -0.00020 -0.00007 2.61435 R44 2.05122 0.00003 -0.00002 0.00011 0.00008 2.05131 R45 2.61666 -0.00009 0.00019 -0.00020 -0.00001 2.61665 R46 2.04944 -0.00004 0.00010 -0.00011 -0.00001 2.04943 R47 2.65471 0.00008 -0.00016 0.00014 -0.00001 2.65470 R48 2.04981 0.00003 -0.00004 0.00009 0.00005 2.04986 R49 2.65252 0.00000 -0.00004 -0.00001 -0.00005 2.65247 R50 2.05009 0.00004 -0.00009 0.00013 0.00005 2.05014 R51 2.68978 -0.00002 0.00010 -0.00001 0.00009 2.68987 A1 1.55791 0.00004 -0.00002 0.00012 0.00010 1.55801 A2 1.86425 0.00009 -0.00051 0.00067 0.00017 1.86442 A3 2.09116 0.00019 -0.00001 0.00028 0.00027 2.09142 A4 1.91204 -0.00004 0.00006 -0.00011 -0.00005 1.91199 A5 2.26821 -0.00016 -0.00011 -0.00019 -0.00030 2.26790 A6 1.95041 0.00008 -0.00028 0.00041 0.00013 1.95054 A7 1.77999 0.00016 -0.00073 0.00109 0.00036 1.78035 A8 1.78468 0.00030 -0.00115 0.00173 0.00058 1.78526 A9 1.86373 0.00008 -0.00107 0.00150 0.00043 1.86416 A10 1.89934 -0.00001 -0.00047 0.00044 -0.00002 1.89931 A11 1.93332 -0.00006 0.00031 -0.00044 -0.00014 1.93318 A12 1.92281 -0.00008 0.00036 -0.00041 -0.00006 1.92276 A13 1.91578 0.00000 0.00075 -0.00080 -0.00005 1.91572 A14 1.92783 0.00006 0.00009 -0.00023 -0.00014 1.92769 A15 1.93782 0.00007 -0.00012 0.00031 0.00019 1.93801 A16 1.95784 -0.00000 -0.00030 0.00036 0.00006 1.95790 A17 1.85036 -0.00004 0.00037 -0.00049 -0.00012 1.85024 A18 1.92996 -0.00003 -0.00010 0.00020 0.00010 1.93007 A19 1.90592 0.00001 0.00008 -0.00011 -0.00003 1.90590 A20 1.87868 -0.00001 0.00011 -0.00033 -0.00022 1.87845 A21 1.93315 -0.00000 -0.00016 0.00011 -0.00006 1.93310 A22 1.89967 0.00004 0.00014 0.00014 0.00027 1.89995 A23 1.87551 -0.00005 -0.00024 -0.00004 -0.00028 1.87523 A24 1.89834 0.00001 0.00010 0.00005 0.00015 1.89849 A25 1.95639 0.00001 0.00001 -0.00014 -0.00013 1.95627 A26 1.89979 -0.00000 0.00016 -0.00011 0.00005 1.89983 A27 2.14008 0.00015 0.00003 -0.00008 -0.00005 2.14003 A28 2.11331 -0.00012 -0.00001 -0.00002 -0.00003 2.11328 A29 2.02974 -0.00002 -0.00001 0.00010 0.00009 2.02983 A30 1.92706 -0.00005 0.00034 -0.00055 -0.00021 1.92685 A31 1.93235 0.00003 -0.00010 0.00016 0.00006 1.93241 A32 1.92703 0.00002 0.00000 0.00009 0.00010 1.92712 A33 1.89459 0.00001 -0.00013 0.00018 0.00005 1.89464 A34 1.89187 0.00001 -0.00010 0.00009 -0.00001 1.89187 A35 1.88986 -0.00002 -0.00003 0.00004 0.00001 1.88987 A36 1.98710 -0.00007 0.00026 -0.00034 -0.00008 1.98701 A37 2.11095 0.00006 -0.00011 0.00032 0.00021 2.11116 A38 2.18513 0.00000 -0.00014 0.00002 -0.00012 2.18501 A39 2.07747 0.00009 0.00016 -0.00013 0.00003 2.07750 A40 2.04535 -0.00008 -0.00009 0.00016 0.00007 2.04542 A41 2.16031 -0.00001 -0.00007 -0.00003 -0.00010 2.16021 A42 2.13356 0.00002 0.00004 -0.00006 -0.00002 2.13354 A43 2.05778 -0.00007 0.00039 -0.00050 -0.00011 2.05767 A44 2.09183 0.00004 -0.00044 0.00056 0.00013 2.09196 A45 2.00128 -0.00000 0.00005 -0.00005 -0.00001 2.00127 A46 2.08175 0.00008 -0.00023 0.00027 0.00003 2.08178 A47 2.20015 -0.00008 0.00019 -0.00021 -0.00003 2.20013 A48 2.04536 0.00003 -0.00003 0.00007 0.00004 2.04540 A49 2.11263 0.00000 -0.00005 0.00007 0.00002 2.11265 A50 2.12519 -0.00003 0.00007 -0.00014 -0.00006 2.12513 A51 2.06617 0.00000 -0.00006 0.00005 -0.00001 2.06616 A52 2.12200 0.00001 -0.00012 0.00013 0.00001 2.12201 A53 2.09501 -0.00001 0.00018 -0.00018 0.00000 2.09501 A54 1.93176 -0.00014 0.00065 -0.00096 -0.00031 1.93146 A55 2.13684 0.00003 0.00003 0.00009 0.00012 2.13696 A56 2.21452 0.00012 -0.00068 0.00087 0.00019 2.21471 A57 1.92803 -0.00005 -0.00000 -0.00014 -0.00014 1.92790 A58 2.10425 0.00005 -0.00017 0.00029 0.00012 2.10436 A59 2.25089 0.00000 0.00017 -0.00016 0.00001 2.25090 A60 2.06810 -0.00000 -0.00009 0.00004 -0.00005 2.06805 A61 2.08385 0.00002 -0.00004 0.00009 0.00005 2.08390 A62 2.13123 -0.00001 0.00013 -0.00013 0.00000 2.13124 A63 2.12162 -0.00011 0.00035 -0.00041 -0.00007 2.12155 A64 2.09187 0.00008 -0.00017 0.00025 0.00008 2.09195 A65 2.06970 0.00003 -0.00017 0.00016 -0.00001 2.06968 A66 2.01609 -0.00028 0.00116 -0.00177 -0.00061 2.01548 A67 2.11521 0.00013 -0.00050 0.00080 0.00029 2.11550 A68 2.15185 0.00015 -0.00066 0.00097 0.00031 2.15217 A69 2.11167 -0.00002 0.00009 -0.00008 0.00001 2.11168 A70 2.09751 0.00000 0.00003 -0.00006 -0.00003 2.09748 A71 2.07400 0.00001 -0.00011 0.00013 0.00002 2.07402 A72 2.11143 -0.00003 0.00012 -0.00018 -0.00006 2.11137 A73 2.07331 0.00002 0.00001 -0.00001 -0.00000 2.07330 A74 2.09845 0.00001 -0.00012 0.00019 0.00006 2.09851 A75 2.09258 -0.00000 0.00009 -0.00001 0.00008 2.09266 A76 2.10003 -0.00001 -0.00001 0.00000 -0.00001 2.10002 A77 2.09057 0.00001 -0.00008 0.00001 -0.00007 2.09050 A78 2.09262 -0.00001 0.00009 0.00003 0.00011 2.09274 A79 2.10069 0.00000 -0.00004 0.00001 -0.00003 2.10066 A80 2.08987 0.00001 -0.00004 -0.00004 -0.00008 2.08979 A81 2.08838 0.00003 -0.00020 0.00008 -0.00013 2.08825 A82 2.09709 -0.00001 0.00016 -0.00012 0.00005 2.09714 A83 2.09772 -0.00002 0.00004 0.00004 0.00008 2.09780 A84 3.14239 -0.00002 -0.00098 0.00233 0.00135 3.14374 A85 3.14206 -0.00000 0.00002 -0.00016 -0.00014 3.14192 D1 0.00743 -0.00000 0.00020 -0.00026 -0.00006 0.00737 D2 -3.13019 -0.00003 0.00042 -0.00091 -0.00049 -3.13068 D3 -0.00671 -0.00000 -0.00021 0.00035 0.00014 -0.00658 D4 3.14080 0.00002 -0.00038 0.00099 0.00061 3.14141 D5 -2.87710 0.00002 0.00029 -0.00172 -0.00144 -2.87854 D6 -0.80189 -0.00004 -0.00014 -0.00114 -0.00128 -0.80317 D7 1.32069 -0.00000 -0.00014 -0.00142 -0.00155 1.31914 D8 3.00753 0.00001 0.00009 0.00017 0.00026 3.00779 D9 0.01434 0.00005 0.00049 0.00032 0.00081 0.01515 D10 -1.03199 -0.00002 0.00200 -0.00197 0.00003 -1.03196 D11 1.05426 0.00002 0.00211 -0.00176 0.00035 1.05461 D12 3.10891 0.00000 0.00224 -0.00184 0.00040 3.10932 D13 1.92682 -0.00004 0.00152 -0.00213 -0.00061 1.92621 D14 -2.27012 -0.00000 0.00163 -0.00192 -0.00028 -2.27041 D15 -0.21546 -0.00002 0.00176 -0.00199 -0.00024 -0.21570 D16 -0.02092 -0.00005 -0.00056 -0.00034 -0.00089 -0.02181 D17 3.13193 -0.00002 -0.00006 -0.00079 -0.00085 3.13108 D18 -2.99436 -0.00005 -0.00011 -0.00023 -0.00034 -2.99470 D19 0.15849 -0.00002 0.00039 -0.00068 -0.00029 0.15819 D20 -0.00585 0.00001 -0.00013 0.00009 -0.00004 -0.00589 D21 3.13157 0.00003 -0.00036 0.00077 0.00041 3.13198 D22 0.00050 -0.00001 -0.00004 0.00019 0.00015 0.00065 D23 3.14063 -0.00002 0.00018 -0.00055 -0.00037 3.14026 D24 -0.00369 -0.00002 -0.00030 -0.00019 -0.00049 -0.00418 D25 3.12931 -0.00002 -0.00011 -0.00026 -0.00037 3.12895 D26 0.01717 0.00004 0.00033 0.00022 0.00055 0.01772 D27 -3.13630 0.00000 -0.00019 0.00069 0.00050 -3.13580 D28 -0.00824 -0.00001 -0.00000 -0.00001 -0.00002 -0.00826 D29 -3.14104 -0.00001 -0.00021 0.00006 -0.00015 -3.14119 D30 -0.95395 0.00002 0.00264 0.00039 0.00304 -0.95091 D31 1.21529 0.00004 0.00219 0.00116 0.00335 1.21865 D32 -3.02193 0.00000 0.00238 0.00066 0.00304 -3.01889 D33 -3.01383 0.00003 0.00362 -0.00077 0.00285 -3.01098 D34 -0.84459 0.00005 0.00318 -0.00001 0.00317 -0.84143 D35 1.20137 0.00001 0.00337 -0.00051 0.00285 1.20422 D36 1.14275 0.00001 0.00279 0.00030 0.00309 1.14584 D37 -2.97120 0.00002 0.00235 0.00107 0.00341 -2.96779 D38 -0.92524 -0.00001 0.00254 0.00056 0.00310 -0.92214 D39 1.27507 0.00005 0.00387 -0.00035 0.00352 1.27858 D40 -0.81197 -0.00000 0.00374 -0.00062 0.00312 -0.80886 D41 -2.91354 -0.00001 0.00346 -0.00043 0.00304 -2.91050 D42 -2.97030 0.00010 0.00251 0.00148 0.00398 -2.96632 D43 1.22584 0.00004 0.00237 0.00122 0.00359 1.22943 D44 -0.87572 0.00004 0.00210 0.00141 0.00350 -0.87221 D45 -0.85086 0.00009 0.00373 0.00005 0.00379 -0.84707 D46 -2.93790 0.00004 0.00360 -0.00021 0.00339 -2.93451 D47 1.24373 0.00003 0.00333 -0.00002 0.00331 1.24703 D48 -3.05919 -0.00000 -0.00037 -0.00025 -0.00062 -3.05981 D49 0.07068 0.00001 -0.00056 -0.00009 -0.00065 0.07002 D50 1.17017 -0.00007 0.00031 -0.00133 -0.00103 1.16914 D51 -1.98316 -0.00007 0.00011 -0.00117 -0.00106 -1.98422 D52 -0.95344 -0.00001 -0.00069 -0.00014 -0.00083 -0.95427 D53 2.17642 -0.00001 -0.00089 0.00002 -0.00086 2.17556 D54 1.11760 0.00001 -0.00174 0.00095 -0.00079 1.11681 D55 -0.98106 0.00001 -0.00174 0.00098 -0.00075 -0.98181 D56 -3.07377 -0.00000 -0.00164 0.00077 -0.00087 -3.07464 D57 -1.06738 -0.00002 -0.00119 0.00011 -0.00107 -1.06846 D58 3.11715 -0.00002 -0.00118 0.00015 -0.00104 3.11611 D59 1.02443 -0.00003 -0.00108 -0.00007 -0.00115 1.02328 D60 -3.13147 0.00001 -0.00130 0.00046 -0.00084 -3.13231 D61 1.05307 0.00001 -0.00130 0.00050 -0.00081 1.05226 D62 -1.03965 -0.00000 -0.00120 0.00028 -0.00092 -1.04057 D63 1.78460 -0.00005 -0.00088 -0.00127 -0.00214 1.78245 D64 -1.35255 -0.00008 -0.00064 -0.00198 -0.00262 -1.35517 D65 -2.32499 0.00002 -0.00133 -0.00045 -0.00178 -2.32677 D66 0.82105 -0.00001 -0.00109 -0.00117 -0.00226 0.81880 D67 -0.24436 0.00000 -0.00122 -0.00067 -0.00189 -0.24625 D68 2.90168 -0.00002 -0.00098 -0.00139 -0.00237 2.89932 D69 -0.00177 -0.00002 -0.00040 0.00010 -0.00030 -0.00207 D70 3.12742 0.00000 -0.00030 0.00016 -0.00014 3.12728 D71 -3.13216 -0.00002 -0.00021 -0.00006 -0.00027 -3.13243 D72 -0.00297 -0.00000 -0.00011 -0.00000 -0.00011 -0.00308 D73 -3.12963 -0.00001 0.00053 -0.00055 -0.00001 -3.12965 D74 0.01820 -0.00001 0.00082 -0.00084 -0.00002 0.01818 D75 0.00094 -0.00000 0.00035 -0.00039 -0.00004 0.00090 D76 -3.13441 -0.00001 0.00063 -0.00068 -0.00005 -3.13446 D77 3.13260 0.00002 -0.00007 0.00037 0.00030 3.13290 D78 -0.00687 0.00002 -0.00008 0.00028 0.00020 -0.00667 D79 0.00321 0.00001 -0.00018 0.00032 0.00014 0.00335 D80 -3.13627 -0.00000 -0.00019 0.00022 0.00004 -3.13623 D81 0.00067 0.00001 -0.00029 0.00045 0.00016 0.00083 D82 -3.14041 -0.00000 -0.00000 -0.00007 -0.00008 -3.14049 D83 3.13591 0.00001 -0.00058 0.00074 0.00017 3.13607 D84 -0.00518 0.00000 -0.00029 0.00022 -0.00007 -0.00525 D85 0.00509 0.00000 0.00019 -0.00038 -0.00019 0.00490 D86 3.14013 -0.00002 0.00038 -0.00109 -0.00071 3.13942 D87 -3.13492 0.00002 -0.00004 0.00041 0.00037 -3.13455 D88 0.00011 -0.00001 0.00014 -0.00029 -0.00015 -0.00004 D89 -3.10349 -0.00004 -0.00190 -0.00124 -0.00314 -3.10662 D90 0.03755 -0.00004 -0.00183 -0.00131 -0.00313 0.03442 D91 0.03646 -0.00005 -0.00166 -0.00206 -0.00372 0.03274 D92 -3.10568 -0.00005 -0.00158 -0.00213 -0.00371 -3.10940 D93 3.14111 0.00001 -0.00019 0.00037 0.00018 3.14129 D94 -0.00140 -0.00000 0.00024 -0.00026 -0.00001 -0.00141 D95 -0.00262 0.00001 -0.00018 0.00046 0.00028 -0.00234 D96 3.13806 0.00000 0.00025 -0.00016 0.00009 3.13815 D97 3.14022 -0.00001 0.00042 -0.00074 -0.00032 3.13990 D98 -0.00044 -0.00000 -0.00002 -0.00011 -0.00013 -0.00057 D99 -0.00187 -0.00000 0.00014 -0.00022 -0.00009 -0.00195 D100 3.14065 0.00000 -0.00030 0.00040 0.00010 3.14076 D101 -3.14099 -0.00001 0.00002 -0.00022 -0.00020 -3.14118 D102 0.00382 -0.00001 -0.00012 -0.00030 -0.00041 0.00340 D103 0.00115 -0.00001 -0.00005 -0.00015 -0.00020 0.00095 D104 -3.13723 -0.00001 -0.00019 -0.00023 -0.00042 -3.13765 D105 -3.14159 0.00001 -0.00004 0.00020 0.00016 -3.14143 D106 0.00049 0.00000 -0.00003 0.00019 0.00016 0.00065 D107 -0.00053 0.00000 0.00003 0.00014 0.00016 -0.00037 D108 3.14155 0.00000 0.00004 0.00012 0.00016 -3.14148 D109 -0.00099 0.00000 0.00005 0.00005 0.00010 -0.00089 D110 -3.14079 0.00000 -0.00004 0.00004 -0.00000 -3.14080 D111 3.13743 0.00001 0.00018 0.00013 0.00031 3.13775 D112 -0.00237 0.00001 0.00009 0.00012 0.00021 -0.00216 D113 -0.00024 -0.00000 0.00000 -0.00003 -0.00003 -0.00026 D114 -3.14152 -0.00000 0.00003 -0.00011 -0.00008 3.14159 D115 3.14086 0.00000 -0.00001 -0.00001 -0.00003 3.14084 D116 -0.00042 -0.00000 0.00002 -0.00010 -0.00008 -0.00050 D117 0.00020 0.00000 -0.00002 0.00006 0.00004 0.00024 D118 -3.14049 0.00000 -0.00008 0.00006 -0.00002 -3.14051 D119 3.14001 0.00000 0.00007 0.00007 0.00014 3.14015 D120 -0.00068 0.00000 0.00000 0.00008 0.00008 -0.00060 D121 0.00041 -0.00000 -0.00001 -0.00007 -0.00008 0.00033 D122 3.14110 -0.00000 0.00006 -0.00007 -0.00001 3.14108 D123 -3.14149 0.00000 -0.00004 0.00001 -0.00002 -3.14152 D124 -0.00080 0.00000 0.00003 0.00001 0.00004 -0.00076 Item Value Threshold Converged? Maximum Force 0.000297 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.032084 0.000006 NO RMS Displacement 0.005807 0.000004 NO Predicted change in Energy=-2.488543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761368 -1.448803 2.596328 2 9 0 -3.558708 -1.052355 1.720317 3 9 0 -6.949009 -0.999145 -1.516398 4 8 0 -0.807366 0.388322 -1.198265 5 7 0 -2.255387 1.999870 0.853958 6 7 0 1.600326 -1.023446 0.200813 7 7 0 -2.029480 2.784884 -0.234796 8 7 0 -3.928755 3.422973 0.830621 9 7 0 8.788454 0.599270 -1.738035 10 6 0 -1.523994 -0.149561 -0.106647 11 6 0 -0.842531 -1.502659 0.256876 12 6 0 -1.429418 0.831635 1.084185 13 6 0 -2.985960 -0.391932 -0.484424 14 6 0 -0.760371 -2.418443 -0.959569 15 6 0 0.516948 -1.307623 0.863593 16 6 0 -3.938156 -0.829063 0.436834 17 6 0 -3.440752 -0.169263 -1.785895 18 6 0 2.689820 -0.893555 1.034412 19 6 0 -5.271055 -1.040452 0.124901 20 6 0 -4.767875 -0.368434 -2.152629 21 6 0 -3.393261 2.386158 1.459234 22 6 0 2.417655 -1.087270 2.370001 23 6 0 -5.661168 -0.801958 -1.184842 24 6 0 3.997646 -0.575581 0.458892 25 6 0 -3.062353 3.618373 -0.193481 26 6 0 5.147523 -0.473165 1.258933 27 6 0 4.120588 -0.366160 -0.923829 28 6 0 6.377784 -0.171531 0.702671 29 6 0 5.346436 -0.064351 -1.492618 30 6 0 6.488166 0.035982 -0.682334 31 6 0 7.751506 0.345312 -1.260614 32 1 0 -1.481037 -1.968298 1.016045 33 1 0 -0.389148 1.150564 1.195794 34 1 0 -1.760543 0.376030 2.018286 35 1 0 -0.120603 -1.977215 -1.725230 36 1 0 -1.752583 -2.582682 -1.387682 37 1 0 -0.343512 -3.388172 -0.678953 38 1 0 -1.066166 1.324490 -1.271590 39 1 0 -2.720445 0.164682 -2.525055 40 1 0 -5.974117 -1.375916 0.876884 41 1 0 -5.109019 -0.193259 -3.166141 42 1 0 -3.775467 1.895007 2.343565 43 1 0 3.091005 -1.043231 3.214190 44 1 0 -3.182032 4.399050 -0.931602 45 1 0 5.082731 -0.633681 2.330548 46 1 0 3.234851 -0.444307 -1.544741 47 1 0 7.259011 -0.095829 1.330657 48 1 0 5.430054 0.095556 -2.562391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.425791 0.000000 3 F 8.750235 4.687568 0.000000 4 O 4.498321 4.261872 6.304448 0.000000 5 N 4.902042 3.430058 6.053327 2.984204 0.000000 6 N 2.573572 5.378230 8.720122 3.122096 4.943032 7 N 5.807599 4.570055 6.337440 2.857507 1.361127 8 N 6.989219 4.577888 5.846843 4.802974 2.196799 9 N 9.349621 12.928282 15.819981 9.613303 11.430071 10 C 3.770542 2.879738 5.669213 1.412269 2.465310 11 C 2.836975 3.118020 6.378644 2.386311 3.823660 12 C 3.505213 2.913410 6.370297 2.406876 1.449139 13 C 4.964925 2.371725 4.139980 2.421702 2.836498 14 C 3.987517 4.108367 6.373673 2.817289 5.004543 15 C 1.755575 4.172542 7.842196 2.980151 4.315721 16 C 5.208936 1.356896 3.592949 3.735964 3.317916 17 C 6.204749 3.617635 3.615135 2.755165 3.616497 18 C 2.542993 6.288067 9.971199 4.342622 5.732325 19 C 6.531832 2.340433 2.347573 4.869978 4.343884 20 C 7.368333 4.114553 2.357951 4.143565 4.578321 21 C 5.767223 3.452377 5.740907 4.211948 1.345487 22 C 1.710327 6.011674 10.141314 5.030969 5.802253 23 C 7.480950 3.594854 1.344377 4.997633 4.858630 24 C 3.975506 7.675740 11.131506 5.173337 6.774175 25 C 6.933985 5.071951 6.178809 4.065438 2.089946 26 C 4.688161 8.737666 12.421965 6.499283 7.815561 27 C 4.984775 8.150703 11.103503 4.992923 7.029344 28 C 6.063126 10.027229 13.535606 7.453413 8.903343 29 C 6.297543 9.518440 12.330952 6.177446 8.219194 30 C 6.763906 10.387342 13.502771 7.322234 9.092127 31 C 8.182719 11.779659 14.764083 8.559207 10.360834 32 H 2.792051 2.377323 6.103380 3.303129 4.046263 33 H 3.168895 3.895394 7.416807 2.547044 2.078707 34 H 3.166099 2.315700 6.426918 3.354832 2.058491 35 H 4.442180 4.954566 6.901258 2.518948 5.198723 36 H 4.845407 3.906871 5.433875 3.123489 5.126163 37 H 3.963506 4.642200 7.073991 3.840150 5.919128 38 H 5.098218 4.562199 6.329854 0.974046 2.527516 39 H 6.399603 4.495224 4.500293 2.338858 3.873231 40 H 6.951874 2.578812 2.611545 5.840727 5.022490 41 H 8.321291 5.197978 2.599359 4.766025 5.395760 42 H 5.641616 3.020325 5.774669 4.860482 2.130861 43 H 2.444064 6.815455 11.098751 6.059405 6.589011 44 H 7.886322 6.073908 6.608526 4.668627 3.130967 45 H 4.405592 8.673070 12.637062 6.941920 7.934979 46 H 4.927027 7.561929 10.199003 4.141599 6.470741 47 H 6.756614 10.866914 14.518593 8.467365 9.754125 48 H 7.126996 10.022831 12.471315 6.391554 8.623449 6 7 8 9 10 6 N 0.000000 7 N 5.279074 0.000000 8 N 7.123064 2.269255 0.000000 9 N 7.619811 11.138417 13.277752 0.000000 10 C 3.258770 2.980421 4.407306 10.467510 0.000000 11 C 2.490048 4.475892 5.840874 10.057517 1.558016 12 C 3.660740 2.432070 3.609157 10.603009 1.545889 13 C 4.679998 3.327060 4.143876 11.882375 1.529315 14 C 2.977481 5.404679 6.882266 10.044534 2.541343 15 C 1.301439 4.943619 6.491834 8.878205 2.539275 16 C 5.546916 4.141829 4.270243 12.989873 2.566179 17 C 5.485354 3.622786 4.470846 12.253424 2.548377 18 C 1.377954 6.116665 7.904396 6.863550 4.428518 19 C 6.871821 5.026965 4.714019 14.276869 3.858466 20 C 6.820683 4.595684 4.896803 13.597147 3.841447 21 C 6.176159 2.211022 1.325478 12.720443 3.517956 22 C 2.318939 6.446359 7.936555 7.765787 4.748650 23 C 7.395835 5.192030 4.991332 14.527939 4.324850 24 C 2.452413 6.935429 8.885632 5.399871 5.566851 25 C 6.591094 1.327869 1.355589 12.326485 4.070801 26 C 3.742330 8.022187 9.886464 4.836146 6.817527 27 C 2.836999 6.944579 9.067940 4.835696 5.707539 28 C 4.878701 8.961100 10.916115 3.516036 7.943146 29 C 4.221482 8.006522 10.177821 3.513987 7.009350 30 C 5.078712 8.961420 11.057711 2.592899 8.034958 31 C 6.468870 10.132695 12.258620 1.169481 9.360098 32 H 3.324477 4.945516 5.923809 10.937998 2.137776 33 H 3.110356 2.721815 4.222086 9.650888 2.162072 34 H 4.069052 3.309272 3.923717 11.200050 2.201714 35 H 2.753346 5.342545 7.084944 9.274143 2.815961 36 H 4.024491 5.496961 6.761989 11.016398 2.759235 37 H 3.185031 6.414544 7.843754 10.020686 3.494234 38 H 3.845901 2.033633 4.125207 9.892272 1.933785 39 H 5.245099 3.547982 4.830842 11.543960 2.716420 40 H 7.612719 5.840227 5.216798 15.121926 4.719626 41 H 7.552543 5.190923 5.517632 13.993118 4.713260 42 H 6.481351 3.238564 2.155731 13.273677 3.905500 43 H 3.361987 7.264250 8.654791 7.725494 5.755416 44 H 7.318249 2.102248 2.148429 12.584959 4.911161 45 H 4.100589 8.297658 9.995654 5.639673 7.058549 46 H 2.460495 6.313226 8.480299 5.654106 4.980121 47 H 5.844462 9.850137 11.738744 3.498460 8.899995 48 H 4.853275 8.264069 10.496264 3.494587 7.378994 11 12 13 14 15 11 C 0.000000 12 C 2.545153 0.000000 13 C 2.525377 2.525960 0.000000 14 C 1.524845 3.897123 3.047254 0.000000 15 C 1.501442 2.900590 3.863419 2.487848 0.000000 16 C 3.173170 3.077459 1.395162 3.817642 4.501010 17 C 3.563932 3.644808 1.396512 3.595285 4.896840 18 C 3.667843 4.466193 5.896861 4.266739 2.218560 19 C 4.454534 4.379853 2.452246 4.839546 5.841063 20 C 4.743470 4.802336 2.441041 4.656826 6.157031 21 C 4.803622 2.532565 3.414892 5.988899 5.411889 22 C 3.907257 4.487258 6.150633 4.791441 2.435263 23 C 5.078267 5.071964 2.795611 5.165422 6.528468 24 C 4.932301 5.641300 7.049420 5.295932 3.579794 25 C 5.599589 3.473445 4.021571 6.506087 6.180149 26 C 6.159929 6.707398 8.318620 6.603716 4.721741 27 C 5.226685 6.022407 7.120166 5.294988 4.131277 28 C 7.355513 7.880627 9.441264 7.665827 5.972102 29 C 6.590355 7.304444 8.399559 6.566505 5.515561 30 C 7.549082 8.151182 9.485849 7.657829 6.312734 31 C 8.920496 9.488095 10.790699 8.954385 7.719021 32 H 1.095832 2.801238 2.645965 2.150591 2.109900 33 H 2.850739 1.093770 3.456279 4.185834 2.640843 34 H 2.734005 1.090764 2.890497 4.204408 3.058590 35 H 2.162205 4.182756 3.501856 1.090973 2.748969 36 H 2.167768 4.227543 2.671419 1.093042 3.441625 37 H 2.163321 4.700491 3.999728 1.092195 2.729198 38 H 3.221644 2.434036 2.692832 3.768344 3.740759 39 H 3.747763 3.890782 2.131781 3.600718 4.912365 40 H 5.170459 5.056733 3.427895 5.625173 6.491437 41 H 5.624455 5.714468 3.426143 5.360145 7.009427 42 H 4.949800 2.867185 3.721684 6.213482 5.556256 43 H 4.942618 5.337252 7.143769 5.843335 3.495851 44 H 6.458785 4.456624 4.815799 7.234876 7.033583 45 H 6.337505 6.790335 8.549052 6.939170 4.842781 46 H 4.581592 5.504061 6.310746 4.494601 3.732612 47 H 8.292596 8.741265 10.408728 8.657376 6.866004 48 H 7.060304 7.803313 8.682448 6.870997 6.151821 16 17 18 19 20 16 C 0.000000 17 C 2.371344 0.000000 18 C 6.655173 6.786947 0.000000 19 C 1.385138 2.785699 8.014008 0.000000 20 C 2.757886 1.391193 8.127128 2.427332 0.000000 21 C 3.417581 4.130774 6.923935 4.128948 4.745829 22 C 6.648318 7.241211 1.376735 8.009926 8.520725 23 C 2.366292 2.385752 8.641324 1.387261 1.386552 24 C 7.939880 7.780355 1.463809 9.286359 9.148624 25 C 4.576464 4.126155 7.413009 5.165693 4.758329 26 C 9.129736 9.117116 2.503486 10.495457 10.486413 27 C 8.185905 7.612870 2.481924 9.474041 8.973000 28 C 10.340292 10.128999 3.772591 11.695481 11.507268 29 C 9.513739 8.792707 3.759131 10.784260 10.140384 30 C 10.521836 9.992166 4.270677 11.835945 11.358863 31 C 11.870497 11.216388 5.694084 13.169172 12.571397 32 H 2.769616 3.863661 4.307141 4.002408 4.837703 33 H 4.134055 4.465949 3.699258 5.457140 5.717740 34 H 2.948769 4.194311 4.731341 4.232614 5.195653 35 H 4.535029 3.780974 4.085147 5.552266 4.936394 36 H 3.343765 2.972050 5.334289 4.128683 3.818380 37 H 4.551426 4.602129 4.284839 5.517123 5.555675 38 H 3.975529 2.852098 4.934045 5.022372 4.164717 39 H 3.353079 1.084767 6.562060 3.870429 2.148228 40 H 2.153561 3.868377 8.678784 1.082733 3.412915 41 H 3.841432 2.165357 8.885773 3.402197 1.083638 42 H 3.329062 4.628789 7.161697 3.971923 5.130673 43 H 7.560997 8.272153 2.221437 8.914469 9.540445 44 H 5.456877 4.654700 8.145890 5.921857 5.170561 45 H 9.219584 9.476843 2.733775 10.593924 10.826065 46 H 7.451625 6.685618 2.674119 8.688701 8.026140 47 H 11.256691 11.144649 4.647755 12.623339 12.524120 48 H 9.879962 8.908664 4.628630 11.091699 10.216700 21 22 23 24 25 21 C 0.000000 22 C 6.830882 0.000000 23 C 4.722142 8.830950 0.000000 24 C 8.024842 2.531904 9.800295 0.000000 25 C 2.087899 7.664529 5.222640 8.237622 0.000000 26 C 9.008932 3.010611 11.086385 1.404554 9.287209 27 C 8.349381 3.777472 9.794937 1.403883 8.246487 28 C 10.128548 4.393312 12.202315 2.426467 10.211887 29 C 9.544671 4.954185 11.036582 2.426722 9.271351 30 C 10.380378 5.210326 12.188558 2.806972 10.211998 31 C 11.651972 6.609359 13.461864 4.230391 11.348623 32 H 4.776433 4.220095 4.865978 5.680321 5.930802 33 H 3.258956 3.776877 6.105241 4.771431 3.894379 34 H 2.649325 4.440978 5.182910 6.041028 4.135144 35 H 6.315863 4.899559 5.689561 4.867745 6.504671 36 H 5.957024 5.809245 4.299902 6.364230 6.449395 37 H 6.871368 4.713207 5.934802 5.296321 7.531231 38 H 3.741645 5.587019 5.063926 5.678647 3.226294 39 H 4.611095 7.206179 3.373191 7.388144 4.181043 40 H 4.599256 8.528455 2.162886 10.012557 5.879369 41 H 5.566984 9.386104 2.144978 9.809097 5.249199 42 H 1.081366 6.873822 4.824847 8.371206 3.148830 43 H 7.542300 1.080737 9.798480 2.938088 8.438399 44 H 3.132482 8.506278 5.767211 8.844671 1.081018 45 H 9.039970 2.703688 11.305646 2.164228 9.528540 46 H 7.808155 4.050484 8.910477 2.147937 7.614857 47 H 10.938359 5.049943 13.181705 3.409785 11.074693 48 H 9.963495 5.899333 11.212421 3.410333 9.494364 26 27 28 29 30 26 C 0.000000 27 C 2.414642 0.000000 28 C 1.383456 2.788963 0.000000 29 C 2.788858 1.384671 2.427850 0.000000 30 C 2.413518 2.413600 1.404808 1.403628 0.000000 31 C 3.714667 3.715264 2.451271 2.450716 1.423419 32 H 6.799429 6.140697 8.067691 7.518830 8.391056 33 H 5.770200 5.208739 6.912486 6.449845 7.215753 34 H 7.001366 6.617748 8.262144 7.939115 8.686206 35 H 6.238634 4.607108 7.168279 5.796695 6.986875 36 H 7.685447 6.294622 8.734191 7.533198 8.675532 37 H 6.511846 5.396361 7.578356 6.639680 7.641771 38 H 6.945865 5.466411 7.845265 6.564999 7.686053 39 H 8.753875 7.045952 9.659659 8.135905 9.392054 40 H 11.164757 10.303651 12.411702 11.640003 12.638556 41 H 11.173911 9.499658 12.120842 10.589327 11.862401 42 H 9.295398 8.839481 10.490549 10.087839 10.860672 43 H 2.894352 4.317599 4.227352 5.310293 5.280937 44 H 9.895373 8.719836 10.721527 9.642171 10.611843 45 H 1.085505 3.404153 2.130898 3.874309 3.391335 46 H 3.394074 1.084513 3.873408 2.146130 3.399776 47 H 2.146138 3.873691 1.084739 3.410251 2.159562 48 H 3.873730 2.147737 3.410302 1.084886 2.158186 31 32 33 34 35 31 C 0.000000 32 H 9.786512 0.000000 33 H 8.541230 3.309356 0.000000 34 H 10.061372 2.564856 1.776830 0.000000 35 H 8.220712 3.060303 4.288065 4.716045 0.000000 36 H 9.945703 2.495818 4.740298 4.511614 1.773101 37 H 8.933451 2.486569 4.910894 4.842757 1.770645 38 H 8.871880 4.030862 2.564485 3.493568 3.464266 39 H 10.549559 4.315683 4.500180 4.648443 3.462169 40 H 13.997294 4.534098 6.138134 4.703862 6.433986 41 H 13.012079 5.814095 6.565784 6.197957 5.490266 42 H 12.176320 4.685280 3.652223 2.544212 6.701286 43 H 6.608494 5.156661 4.582371 5.194420 5.965284 44 H 11.665474 6.872396 4.783165 5.187211 7.117509 45 H 4.580091 6.825846 5.866230 6.924408 6.732689 46 H 4.593952 5.578511 4.815342 6.190484 3.693434 47 H 2.674292 8.943912 7.750226 9.058026 8.205898 48 H 2.673226 8.051577 7.007147 8.530297 5.983896 36 37 38 39 40 36 H 0.000000 37 H 1.771042 0.000000 38 H 3.968708 4.804438 0.000000 39 H 3.127040 4.656250 2.377597 0.000000 40 H 4.940232 6.178471 5.999676 4.953081 0.000000 41 H 4.487530 6.253289 4.715670 2.498880 4.300363 42 H 6.169600 6.987554 4.553586 5.273572 4.205253 43 H 6.856199 5.696597 6.558231 8.256568 9.367502 44 H 7.141142 8.292276 3.747719 4.547749 6.664577 45 H 8.021556 6.788846 7.390451 9.225173 11.176669 46 H 5.428795 4.713875 4.658542 6.066089 9.567511 47 H 9.735637 8.525046 8.837283 10.701584 13.302639 48 H 7.755204 7.001269 6.736270 8.150878 12.002040 41 42 43 44 45 41 H 0.000000 42 H 6.041199 0.000000 43 H 10.424561 7.519286 0.000000 44 H 5.458547 4.165226 9.282079 0.000000 45 H 11.587896 9.212063 2.217099 10.211577 0.000000 46 H 8.503655 8.350801 4.798627 8.062905 4.297486 47 H 13.160503 11.258291 4.670925 11.590389 2.454641 48 H 10.560303 10.585276 6.335367 9.764608 4.959161 46 47 48 46 H 0.000000 47 H 4.958146 0.000000 48 H 2.479109 4.305523 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): 0.2931451 0.0606353 0.0594057 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7935512484 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000388 -0.000116 0.000552 Rot= 1.000000 0.000041 -0.000009 0.000048 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1356 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2705 1967. Error on total polarization charges = 0.01006 SCF Done: E(RM06L) = -1795.28981765 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000003706 -0.000015254 0.000045557 2 9 -0.000025691 0.000004088 0.000077738 3 9 0.000122140 0.000024598 0.000033077 4 8 -0.000009514 0.000061206 0.000062807 5 7 0.000107997 -0.000044437 -0.000046183 6 7 -0.000092261 -0.000003968 0.000045418 7 7 0.000036877 -0.000011853 -0.000008030 8 7 0.000090902 -0.000088986 0.000034587 9 7 0.000029573 -0.000003565 0.000059953 10 6 0.000016031 0.000102204 -0.000055039 11 6 0.000032838 -0.000103213 0.000022991 12 6 -0.000045490 0.000061199 0.000054952 13 6 -0.000040097 -0.000035032 0.000018741 14 6 -0.000010898 -0.000056536 -0.000050632 15 6 0.000006137 0.000021520 -0.000061493 16 6 -0.000091594 -0.000018051 -0.000106379 17 6 -0.000085054 0.000007218 -0.000096452 18 6 -0.000020503 -0.000025656 0.000043988 19 6 0.000105661 0.000006173 0.000088096 20 6 0.000067127 0.000005532 0.000018502 21 6 -0.000163169 0.000045752 0.000085350 22 6 0.000055823 0.000016911 -0.000029698 23 6 -0.000178015 -0.000021108 -0.000088910 24 6 0.000052873 -0.000005483 0.000066561 25 6 -0.000016146 0.000043379 -0.000042594 26 6 0.000041919 0.000020278 0.000042879 27 6 0.000062079 0.000010071 -0.000190870 28 6 -0.000034707 -0.000026459 0.000084010 29 6 -0.000059598 -0.000006069 -0.000003777 30 6 0.000037448 0.000004847 0.000022202 31 6 -0.000113609 0.000000826 -0.000101577 32 1 0.000019385 0.000028647 -0.000019727 33 1 0.000002165 0.000001924 -0.000003509 34 1 0.000040698 0.000021157 -0.000016964 35 1 0.000011492 0.000012702 0.000003798 36 1 0.000022969 0.000002630 0.000010178 37 1 -0.000008062 0.000017285 -0.000006660 38 1 -0.000011710 -0.000024365 0.000003410 39 1 0.000011833 0.000012760 0.000030369 40 1 -0.000019637 -0.000003673 -0.000001902 41 1 -0.000016945 0.000001814 -0.000017593 42 1 0.000017470 -0.000038382 -0.000010874 43 1 0.000016761 -0.000024193 0.000000150 44 1 0.000010462 -0.000005820 0.000002371 45 1 -0.000002901 0.000017219 -0.000002086 46 1 0.000035814 0.000010085 0.000009299 47 1 0.000000329 -0.000004103 0.000022584 48 1 -0.000005499 0.000004180 -0.000028619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190870 RMS 0.000051568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156884 RMS 0.000034407 Search for a local minimum. Step number 7 out of a maximum of 270 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= -2.46D-06 DEPred=-2.49D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 5.0454D-01 5.2130D-02 Trust test= 9.87D-01 RLast= 1.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00294 0.00348 0.00472 0.00660 0.00886 Eigenvalues --- 0.00966 0.01086 0.01285 0.01496 0.01613 Eigenvalues --- 0.01679 0.01705 0.01759 0.01801 0.01947 Eigenvalues --- 0.02040 0.02044 0.02120 0.02127 0.02144 Eigenvalues --- 0.02165 0.02170 0.02173 0.02190 0.02206 Eigenvalues --- 0.02213 0.02220 0.02232 0.02248 0.02259 Eigenvalues --- 0.02262 0.02273 0.02360 0.02458 0.02489 Eigenvalues --- 0.02549 0.02814 0.03526 0.03912 0.04961 Eigenvalues --- 0.05005 0.05416 0.05557 0.05643 0.05681 Eigenvalues --- 0.05946 0.06684 0.07378 0.09293 0.12769 Eigenvalues --- 0.14917 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16018 0.16137 0.16165 0.16945 Eigenvalues --- 0.17369 0.18853 0.19678 0.21952 0.22276 Eigenvalues --- 0.22389 0.22723 0.23316 0.23552 0.23769 Eigenvalues --- 0.24206 0.24472 0.24740 0.24879 0.24948 Eigenvalues --- 0.24999 0.25000 0.25173 0.25458 0.27135 Eigenvalues --- 0.27705 0.27981 0.28504 0.29252 0.29478 Eigenvalues --- 0.30298 0.32323 0.33065 0.33232 0.34312 Eigenvalues --- 0.34334 0.34517 0.34582 0.34838 0.35216 Eigenvalues --- 0.35324 0.35377 0.35385 0.35469 0.35525 Eigenvalues --- 0.35616 0.35684 0.35810 0.35905 0.36136 Eigenvalues --- 0.36537 0.39463 0.41411 0.41919 0.42217 Eigenvalues --- 0.42901 0.42992 0.44597 0.45072 0.46008 Eigenvalues --- 0.46544 0.46697 0.46943 0.47058 0.47496 Eigenvalues --- 0.47735 0.48099 0.48453 0.50356 0.51113 Eigenvalues --- 0.52353 0.52958 0.54698 0.55849 0.59051 Eigenvalues --- 0.61540 0.64271 1.22187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.27709690D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17132 -0.38974 -0.47623 -0.30285 0.04321 RFO-DIIS coefs: -0.02315 -0.02256 Iteration 1 RMS(Cart)= 0.00806685 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31756 0.00005 -0.00087 0.00043 -0.00043 3.31712 R2 3.23205 0.00004 0.00023 0.00012 0.00035 3.23240 R3 2.56416 0.00007 -0.00020 0.00023 0.00003 2.56419 R4 2.54050 -0.00013 0.00022 -0.00035 -0.00013 2.54037 R5 2.66880 -0.00005 0.00048 -0.00033 0.00014 2.66894 R6 1.84068 -0.00002 0.00003 -0.00006 -0.00003 1.84065 R7 2.57216 0.00001 0.00023 -0.00010 0.00013 2.57229 R8 2.73848 -0.00012 0.00025 -0.00044 -0.00020 2.73828 R9 2.54260 0.00006 -0.00036 0.00027 -0.00009 2.54251 R10 2.45936 -0.00005 0.00009 -0.00016 -0.00007 2.45929 R11 2.60396 0.00004 -0.00026 0.00008 -0.00018 2.60378 R12 2.50931 0.00000 0.00003 0.00002 0.00005 2.50936 R13 2.50479 -0.00007 0.00017 -0.00026 -0.00009 2.50470 R14 2.56169 0.00004 -0.00015 0.00007 -0.00008 2.56161 R15 2.21000 0.00000 -0.00013 0.00001 -0.00011 2.20988 R16 2.94422 0.00012 -0.00036 0.00049 0.00013 2.94435 R17 2.92131 0.00002 -0.00004 0.00007 0.00003 2.92134 R18 2.88999 0.00016 -0.00052 0.00075 0.00022 2.89021 R19 2.88154 0.00004 -0.00005 0.00016 0.00011 2.88165 R20 2.83731 0.00002 0.00014 -0.00002 0.00013 2.83744 R21 2.07082 -0.00004 0.00032 -0.00012 0.00020 2.07102 R22 2.06693 0.00000 0.00000 0.00002 0.00003 2.06695 R23 2.06124 -0.00004 0.00020 -0.00020 0.00000 2.06125 R24 2.63647 0.00006 0.00002 0.00016 0.00018 2.63665 R25 2.63902 0.00008 -0.00043 0.00025 -0.00018 2.63884 R26 2.06164 0.00001 -0.00015 0.00006 -0.00009 2.06155 R27 2.06555 -0.00003 0.00009 -0.00011 -0.00002 2.06553 R28 2.06395 -0.00002 0.00006 -0.00006 -0.00001 2.06394 R29 2.61753 -0.00006 0.00006 -0.00014 -0.00008 2.61745 R30 2.62897 -0.00003 0.00022 -0.00012 0.00010 2.62907 R31 2.04991 -0.00001 0.00006 -0.00003 0.00003 2.04994 R32 2.60165 -0.00003 0.00007 -0.00008 -0.00001 2.60165 R33 2.76620 0.00005 0.00003 0.00014 0.00017 2.76637 R34 2.62154 0.00006 -0.00004 0.00013 0.00009 2.62163 R35 2.04607 0.00001 -0.00003 0.00005 0.00002 2.04609 R36 2.62020 0.00001 -0.00019 0.00006 -0.00013 2.62007 R37 2.04778 0.00002 -0.00007 0.00007 0.00001 2.04779 R38 2.04349 -0.00000 0.00016 -0.00004 0.00012 2.04361 R39 2.04230 0.00001 -0.00000 0.00003 0.00003 2.04233 R40 2.65422 0.00002 -0.00015 0.00004 -0.00011 2.65411 R41 2.65295 0.00015 -0.00026 0.00037 0.00011 2.65307 R42 2.04283 -0.00000 0.00013 -0.00006 0.00008 2.04291 R43 2.61435 -0.00007 -0.00001 -0.00013 -0.00014 2.61421 R44 2.05131 -0.00000 0.00017 -0.00003 0.00014 2.05145 R45 2.61665 -0.00009 0.00016 -0.00021 -0.00005 2.61660 R46 2.04943 -0.00004 0.00007 -0.00010 -0.00003 2.04940 R47 2.65470 0.00008 -0.00018 0.00020 0.00002 2.65472 R48 2.04986 0.00001 0.00007 0.00003 0.00010 2.04995 R49 2.65247 0.00002 -0.00014 0.00006 -0.00008 2.65239 R50 2.05014 0.00003 0.00003 0.00008 0.00011 2.05025 R51 2.68987 -0.00006 0.00030 -0.00017 0.00014 2.69001 A1 1.55801 0.00000 0.00018 -0.00006 0.00012 1.55813 A2 1.86442 -0.00002 0.00007 -0.00024 -0.00017 1.86425 A3 2.09142 -0.00002 0.00048 -0.00031 0.00017 2.09159 A4 1.91199 0.00005 -0.00011 0.00026 0.00015 1.91214 A5 2.26790 -0.00003 -0.00048 -0.00002 -0.00050 2.26740 A6 1.95054 0.00003 0.00007 0.00013 0.00021 1.95075 A7 1.78035 -0.00002 0.00046 -0.00034 0.00012 1.78048 A8 1.78526 0.00007 0.00062 -0.00004 0.00058 1.78585 A9 1.86416 0.00003 0.00043 -0.00006 0.00037 1.86453 A10 1.89931 -0.00004 0.00021 -0.00082 -0.00061 1.89870 A11 1.93318 -0.00001 0.00006 -0.00026 -0.00020 1.93299 A12 1.92276 -0.00003 0.00039 -0.00021 0.00018 1.92294 A13 1.91572 -0.00000 -0.00015 0.00022 0.00008 1.91580 A14 1.92769 0.00005 -0.00089 0.00107 0.00018 1.92787 A15 1.93801 0.00003 -0.00011 0.00024 0.00013 1.93814 A16 1.95790 -0.00000 0.00017 -0.00018 -0.00001 1.95788 A17 1.85024 -0.00002 0.00013 -0.00026 -0.00013 1.85010 A18 1.93007 -0.00002 0.00024 -0.00021 0.00002 1.93009 A19 1.90590 0.00001 -0.00028 0.00037 0.00010 1.90599 A20 1.87845 0.00001 -0.00017 0.00006 -0.00011 1.87835 A21 1.93310 -0.00006 -0.00002 -0.00035 -0.00037 1.93273 A22 1.89995 0.00001 0.00051 -0.00027 0.00024 1.90019 A23 1.87523 0.00003 -0.00060 0.00051 -0.00010 1.87513 A24 1.89849 0.00002 0.00036 -0.00023 0.00013 1.89863 A25 1.95627 0.00002 -0.00042 0.00047 0.00005 1.95631 A26 1.89983 -0.00002 0.00020 -0.00014 0.00006 1.89990 A27 2.14003 0.00008 -0.00076 0.00081 0.00005 2.14008 A28 2.11328 -0.00004 0.00040 -0.00052 -0.00012 2.11316 A29 2.02983 -0.00004 0.00035 -0.00028 0.00007 2.02989 A30 1.92685 -0.00002 -0.00023 -0.00016 -0.00039 1.92646 A31 1.93241 0.00000 -0.00004 0.00006 0.00002 1.93243 A32 1.92712 -0.00000 0.00020 -0.00004 0.00015 1.92728 A33 1.89464 0.00001 0.00003 0.00012 0.00014 1.89478 A34 1.89187 0.00001 0.00001 0.00001 0.00002 1.89188 A35 1.88987 -0.00000 0.00005 0.00002 0.00007 1.88993 A36 1.98701 -0.00003 0.00002 -0.00011 -0.00008 1.98693 A37 2.11116 0.00006 0.00038 0.00018 0.00055 2.11171 A38 2.18501 -0.00003 -0.00040 -0.00007 -0.00047 2.18454 A39 2.07750 0.00004 -0.00022 0.00035 0.00014 2.07764 A40 2.04542 -0.00006 0.00049 -0.00048 0.00001 2.04543 A41 2.16021 0.00002 -0.00028 0.00013 -0.00015 2.16005 A42 2.13354 0.00002 -0.00014 0.00017 0.00002 2.13356 A43 2.05767 -0.00004 0.00013 -0.00039 -0.00025 2.05742 A44 2.09196 0.00002 0.00001 0.00022 0.00023 2.09219 A45 2.00127 -0.00000 -0.00001 -0.00002 -0.00003 2.00125 A46 2.08178 0.00007 -0.00016 0.00023 0.00007 2.08186 A47 2.20013 -0.00006 0.00017 -0.00021 -0.00005 2.20008 A48 2.04540 0.00001 0.00001 0.00010 0.00010 2.04550 A49 2.11265 0.00001 0.00000 0.00007 0.00007 2.11273 A50 2.12513 -0.00002 -0.00001 -0.00016 -0.00018 2.12495 A51 2.06616 0.00000 -0.00006 0.00004 -0.00002 2.06614 A52 2.12201 0.00001 -0.00007 0.00012 0.00005 2.12206 A53 2.09501 -0.00001 0.00013 -0.00016 -0.00003 2.09498 A54 1.93146 -0.00007 -0.00026 -0.00015 -0.00041 1.93104 A55 2.13696 -0.00000 0.00031 -0.00018 0.00013 2.13709 A56 2.21471 0.00007 -0.00004 0.00033 0.00029 2.21500 A57 1.92790 -0.00001 -0.00026 0.00005 -0.00021 1.92768 A58 2.10436 0.00001 0.00013 0.00005 0.00017 2.10453 A59 2.25090 -0.00000 0.00013 -0.00010 0.00003 2.25094 A60 2.06805 0.00000 -0.00017 0.00008 -0.00009 2.06796 A61 2.08390 0.00001 0.00005 0.00007 0.00012 2.08402 A62 2.13124 -0.00001 0.00012 -0.00015 -0.00003 2.13121 A63 2.12155 -0.00009 0.00019 -0.00035 -0.00016 2.12139 A64 2.09195 0.00006 -0.00001 0.00017 0.00016 2.09211 A65 2.06968 0.00003 -0.00018 0.00018 -0.00000 2.06968 A66 2.01548 -0.00003 -0.00072 0.00026 -0.00047 2.01501 A67 2.11550 -0.00000 0.00041 -0.00021 0.00020 2.11571 A68 2.15217 0.00003 0.00031 -0.00005 0.00026 2.15243 A69 2.11168 -0.00002 0.00010 -0.00010 -0.00000 2.11168 A70 2.09748 0.00001 -0.00007 0.00004 -0.00003 2.09744 A71 2.07402 0.00001 -0.00003 0.00007 0.00004 2.07406 A72 2.11137 -0.00002 -0.00004 -0.00008 -0.00012 2.11125 A73 2.07330 0.00002 -0.00005 0.00007 0.00002 2.07332 A74 2.09851 -0.00001 0.00009 0.00001 0.00010 2.09862 A75 2.09266 -0.00002 0.00026 -0.00011 0.00015 2.09280 A76 2.10002 -0.00001 0.00001 -0.00004 -0.00003 2.09999 A77 2.09050 0.00003 -0.00026 0.00015 -0.00011 2.09039 A78 2.09274 -0.00003 0.00034 -0.00014 0.00019 2.09293 A79 2.10066 0.00001 -0.00008 0.00004 -0.00005 2.10061 A80 2.08979 0.00002 -0.00025 0.00011 -0.00015 2.08964 A81 2.08825 0.00005 -0.00047 0.00026 -0.00021 2.08804 A82 2.09714 0.00000 0.00023 -0.00002 0.00021 2.09735 A83 2.09780 -0.00006 0.00025 -0.00024 0.00000 2.09780 A84 3.14374 -0.00014 0.00284 -0.00897 -0.00613 3.13761 A85 3.14192 0.00001 -0.00025 0.00047 0.00023 3.14214 D1 0.00737 0.00001 -0.00011 0.00042 0.00031 0.00768 D2 -3.13068 0.00000 0.00014 -0.00005 0.00009 -3.13059 D3 -0.00658 -0.00001 0.00036 -0.00056 -0.00020 -0.00677 D4 3.14141 0.00001 0.00085 0.00034 0.00119 -3.14059 D5 -2.87854 0.00000 -0.00375 0.00069 -0.00306 -2.88160 D6 -0.80317 -0.00003 -0.00294 -0.00002 -0.00296 -0.80613 D7 1.31914 -0.00000 -0.00387 0.00060 -0.00326 1.31588 D8 3.00779 -0.00001 -0.00036 0.00001 -0.00035 3.00744 D9 0.01515 0.00000 0.00035 0.00049 0.00084 0.01598 D10 -1.03196 -0.00000 0.00059 -0.00046 0.00013 -1.03183 D11 1.05461 -0.00001 0.00134 -0.00113 0.00021 1.05482 D12 3.10932 -0.00001 0.00152 -0.00115 0.00036 3.10968 D13 1.92621 -0.00001 -0.00022 -0.00103 -0.00125 1.92496 D14 -2.27041 -0.00002 0.00053 -0.00169 -0.00116 -2.27157 D15 -0.21570 -0.00002 0.00071 -0.00172 -0.00101 -0.21671 D16 -0.02181 -0.00001 -0.00030 -0.00063 -0.00093 -0.02274 D17 3.13108 -0.00001 -0.00122 -0.00062 -0.00184 3.12924 D18 -2.99470 0.00000 0.00039 -0.00006 0.00033 -2.99437 D19 0.15819 -0.00001 -0.00053 -0.00005 -0.00058 0.15761 D20 -0.00589 -0.00000 -0.00017 -0.00016 -0.00034 -0.00623 D21 3.13198 0.00000 -0.00044 0.00034 -0.00010 3.13188 D22 0.00065 -0.00000 0.00047 -0.00029 0.00018 0.00083 D23 3.14026 -0.00000 -0.00044 -0.00008 -0.00052 3.13974 D24 -0.00418 -0.00000 -0.00029 -0.00021 -0.00050 -0.00468 D25 3.12895 -0.00000 -0.00032 -0.00010 -0.00041 3.12854 D26 0.01772 0.00001 0.00012 0.00045 0.00058 0.01829 D27 -3.13580 0.00001 0.00110 0.00044 0.00154 -3.13426 D28 -0.00826 -0.00000 0.00011 -0.00015 -0.00003 -0.00829 D29 -3.14119 -0.00000 0.00014 -0.00026 -0.00012 -3.14131 D30 -0.95091 -0.00001 0.00075 -0.00006 0.00069 -0.95022 D31 1.21865 -0.00002 0.00110 -0.00030 0.00081 1.21945 D32 -3.01889 -0.00002 0.00107 -0.00048 0.00059 -3.01831 D33 -3.01098 0.00003 0.00004 0.00106 0.00110 -3.00988 D34 -0.84143 0.00002 0.00039 0.00083 0.00122 -0.84021 D35 1.20422 0.00002 0.00035 0.00065 0.00100 1.20522 D36 1.14584 -0.00001 0.00100 -0.00028 0.00071 1.14656 D37 -2.96779 -0.00002 0.00135 -0.00052 0.00083 -2.96695 D38 -0.92214 -0.00002 0.00131 -0.00070 0.00061 -0.92153 D39 1.27858 -0.00001 0.00146 -0.00095 0.00051 1.27909 D40 -0.80886 0.00000 0.00062 -0.00026 0.00036 -0.80850 D41 -2.91050 -0.00000 0.00039 -0.00023 0.00016 -2.91034 D42 -2.96632 -0.00001 0.00232 -0.00162 0.00071 -2.96561 D43 1.22943 0.00000 0.00148 -0.00093 0.00056 1.22999 D44 -0.87221 -0.00000 0.00125 -0.00089 0.00036 -0.87185 D45 -0.84707 -0.00000 0.00181 -0.00077 0.00104 -0.84603 D46 -2.93451 0.00001 0.00097 -0.00008 0.00089 -2.93362 D47 1.24703 0.00001 0.00074 -0.00005 0.00069 1.24772 D48 -3.05981 0.00003 0.00475 -0.00095 0.00380 -3.05600 D49 0.07002 0.00003 0.00400 -0.00039 0.00361 0.07364 D50 1.16914 0.00001 0.00428 -0.00086 0.00342 1.17255 D51 -1.98422 0.00000 0.00353 -0.00031 0.00322 -1.98099 D52 -0.95427 0.00001 0.00447 -0.00144 0.00303 -0.95125 D53 2.17556 0.00000 0.00372 -0.00089 0.00283 2.17839 D54 1.11681 0.00000 -0.00181 0.00040 -0.00141 1.11540 D55 -0.98181 0.00000 -0.00166 0.00031 -0.00134 -0.98315 D56 -3.07464 -0.00000 -0.00182 0.00028 -0.00154 -3.07618 D57 -1.06846 0.00000 -0.00212 0.00061 -0.00150 -1.06996 D58 3.11611 -0.00000 -0.00197 0.00053 -0.00144 3.11467 D59 1.02328 -0.00000 -0.00213 0.00050 -0.00163 1.02165 D60 -3.13231 0.00000 -0.00188 0.00044 -0.00144 -3.13375 D61 1.05226 -0.00000 -0.00174 0.00036 -0.00138 1.05088 D62 -1.04057 -0.00000 -0.00190 0.00033 -0.00157 -1.04214 D63 1.78245 -0.00002 -0.00412 -0.00030 -0.00442 1.77803 D64 -1.35517 -0.00002 -0.00383 -0.00084 -0.00467 -1.35984 D65 -2.32677 0.00000 -0.00396 -0.00029 -0.00425 -2.33102 D66 0.81880 -0.00001 -0.00368 -0.00082 -0.00450 0.81430 D67 -0.24625 0.00000 -0.00426 0.00007 -0.00418 -0.25043 D68 2.89932 -0.00000 -0.00398 -0.00046 -0.00443 2.89488 D69 -0.00207 0.00002 -0.00051 0.00069 0.00017 -0.00190 D70 3.12728 -0.00000 -0.00076 0.00039 -0.00037 3.12691 D71 -3.13243 0.00002 0.00020 0.00016 0.00036 -3.13207 D72 -0.00308 0.00000 -0.00005 -0.00013 -0.00018 -0.00326 D73 -3.12965 -0.00001 0.00060 -0.00060 -0.00000 -3.12965 D74 0.01818 -0.00001 0.00087 -0.00079 0.00009 0.01827 D75 0.00090 -0.00001 -0.00011 -0.00008 -0.00018 0.00071 D76 -3.13446 -0.00001 0.00017 -0.00026 -0.00009 -3.13456 D77 3.13290 -0.00001 -0.00017 -0.00004 -0.00021 3.13270 D78 -0.00667 -0.00001 -0.00020 -0.00005 -0.00025 -0.00692 D79 0.00335 0.00000 0.00008 0.00024 0.00032 0.00367 D80 -3.13623 0.00001 0.00005 0.00023 0.00028 -3.13595 D81 0.00083 0.00001 0.00022 0.00016 0.00038 0.00122 D82 -3.14049 0.00000 -0.00012 0.00007 -0.00005 -3.14054 D83 3.13607 0.00001 -0.00005 0.00035 0.00029 3.13637 D84 -0.00525 0.00000 -0.00039 0.00025 -0.00014 -0.00539 D85 0.00490 0.00001 -0.00055 0.00060 0.00006 0.00496 D86 3.13942 -0.00001 -0.00109 -0.00038 -0.00147 3.13794 D87 -3.13455 0.00001 0.00044 0.00038 0.00082 -3.13374 D88 -0.00004 -0.00001 -0.00010 -0.00061 -0.00071 -0.00075 D89 -3.10662 -0.00004 -0.00703 -0.00198 -0.00901 -3.11563 D90 0.03442 -0.00004 -0.00694 -0.00200 -0.00894 0.02548 D91 0.03274 -0.00004 -0.00805 -0.00175 -0.00980 0.02294 D92 -3.10940 -0.00004 -0.00796 -0.00177 -0.00973 -3.11913 D93 3.14129 0.00000 0.00028 -0.00006 0.00022 3.14151 D94 -0.00141 -0.00001 0.00004 -0.00014 -0.00010 -0.00152 D95 -0.00234 -0.00000 0.00031 -0.00005 0.00026 -0.00208 D96 3.13815 -0.00001 0.00007 -0.00013 -0.00006 3.13809 D97 3.13990 -0.00001 -0.00043 -0.00013 -0.00056 3.13934 D98 -0.00057 0.00000 -0.00019 -0.00005 -0.00024 -0.00081 D99 -0.00195 -0.00000 -0.00010 -0.00004 -0.00014 -0.00209 D100 3.14076 0.00000 0.00014 0.00004 0.00019 3.14094 D101 -3.14118 -0.00000 -0.00031 -0.00017 -0.00048 3.14153 D102 0.00340 -0.00001 -0.00080 -0.00035 -0.00116 0.00225 D103 0.00095 -0.00000 -0.00040 -0.00015 -0.00054 0.00041 D104 -3.13765 -0.00001 -0.00089 -0.00033 -0.00122 -3.13887 D105 -3.14143 0.00000 0.00023 0.00016 0.00039 -3.14104 D106 0.00065 0.00000 0.00027 0.00008 0.00034 0.00099 D107 -0.00037 0.00000 0.00032 0.00014 0.00046 0.00009 D108 -3.14148 0.00000 0.00035 0.00006 0.00041 -3.14107 D109 -0.00089 0.00000 0.00020 0.00006 0.00026 -0.00063 D110 -3.14080 -0.00000 -0.00005 -0.00002 -0.00007 -3.14087 D111 3.13775 0.00001 0.00069 0.00024 0.00093 3.13868 D112 -0.00216 0.00001 0.00044 0.00016 0.00060 -0.00156 D113 -0.00026 -0.00000 -0.00005 -0.00005 -0.00010 -0.00036 D114 3.14159 -0.00000 -0.00011 -0.00010 -0.00021 3.14137 D115 3.14084 0.00000 -0.00008 0.00004 -0.00005 3.14079 D116 -0.00050 -0.00000 -0.00015 -0.00001 -0.00016 -0.00066 D117 0.00024 0.00000 0.00007 0.00004 0.00011 0.00035 D118 -3.14051 0.00000 -0.00011 0.00002 -0.00009 -3.14060 D119 3.14015 0.00000 0.00033 0.00012 0.00044 3.14060 D120 -0.00060 0.00000 0.00014 0.00010 0.00024 -0.00036 D121 0.00033 -0.00000 -0.00015 -0.00004 -0.00019 0.00014 D122 3.14108 -0.00000 0.00004 -0.00002 0.00001 3.14110 D123 -3.14152 0.00000 -0.00009 0.00001 -0.00008 3.14159 D124 -0.00076 0.00000 0.00010 0.00002 0.00013 -0.00064 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.052148 0.000006 NO RMS Displacement 0.008066 0.000004 NO Predicted change in Energy=-2.103028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761057 -1.443874 2.594524 2 9 0 -3.560069 -1.048831 1.720641 3 9 0 -6.948942 -0.998565 -1.517480 4 8 0 -0.808959 0.394334 -1.197180 5 7 0 -2.258703 1.998648 0.858514 6 7 0 1.601580 -1.022613 0.199156 7 7 0 -2.035346 2.786027 -0.229143 8 7 0 -3.935224 3.417476 0.838409 9 7 0 8.795958 0.588011 -1.732288 10 6 0 -1.524459 -0.147343 -0.106600 11 6 0 -0.841289 -1.500515 0.253719 12 6 0 -1.430441 0.831651 1.086107 13 6 0 -2.986342 -0.390491 -0.484673 14 6 0 -0.757301 -2.413206 -0.964998 15 6 0 0.517667 -1.305182 0.861675 16 6 0 -3.938856 -0.827010 0.436690 17 6 0 -3.440605 -0.168956 -1.786418 18 6 0 2.690646 -0.891632 1.032989 19 6 0 -5.271585 -1.038572 0.124341 20 6 0 -4.767555 -0.368784 -2.153618 21 6 0 -3.397453 2.380564 1.464808 22 6 0 2.417771 -1.083058 2.368760 23 6 0 -5.661200 -0.801361 -1.185833 24 6 0 3.999123 -0.575825 0.457526 25 6 0 -3.069994 3.617247 -0.185785 26 6 0 5.146479 -0.461980 1.259537 27 6 0 4.125236 -0.380116 -0.926976 28 6 0 6.377430 -0.163130 0.703491 29 6 0 5.351910 -0.081131 -1.495409 30 6 0 6.491243 0.030300 -0.683282 31 6 0 7.755389 0.336848 -1.261463 32 1 0 -1.479575 -1.968858 1.011559 33 1 0 -0.390608 1.152095 1.197593 34 1 0 -1.760239 0.373774 2.019570 35 1 0 -0.118898 -1.968228 -1.729556 36 1 0 -1.749238 -2.578861 -1.393177 37 1 0 -0.337800 -3.382561 -0.687054 38 1 0 -1.071340 1.329553 -1.269685 39 1 0 -2.719849 0.164553 -2.525361 40 1 0 -5.975094 -1.373267 0.876263 41 1 0 -5.108344 -0.194442 -3.167396 42 1 0 -3.778877 1.885848 2.347569 43 1 0 3.090934 -1.039015 3.213116 44 1 0 -3.191836 4.399187 -0.922273 45 1 0 5.078981 -0.610673 2.332765 46 1 0 3.241373 -0.466733 -1.549402 47 1 0 7.256740 -0.078443 1.333103 48 1 0 5.438100 0.067960 -2.566599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426270 0.000000 3 F 8.749341 4.687474 0.000000 4 O 4.496774 4.262043 6.304138 0.000000 5 N 4.897309 3.424025 6.052023 2.983532 0.000000 6 N 2.573272 5.381285 8.721173 3.125410 4.946166 7 N 5.803880 4.564272 6.334539 2.856802 1.361195 8 N 6.983676 4.568039 5.842442 4.801723 2.196407 9 N 9.349305 12.933421 15.826095 9.621761 11.441489 10 C 3.768375 2.880139 5.669232 1.412345 2.464922 11 C 2.837269 3.122122 6.379069 2.386755 3.823477 12 C 3.500857 2.911041 6.370417 2.406426 1.449034 13 C 4.963273 2.371916 4.139885 2.421696 2.835771 14 C 3.989388 4.114570 6.375176 2.817598 5.004384 15 C 1.755347 4.175101 7.842490 2.981136 4.315499 16 C 5.208258 1.356913 3.592887 3.735969 3.314392 17 C 6.202583 3.617722 3.615108 2.755007 3.618158 18 C 2.542966 6.290391 9.971860 4.344490 5.734127 19 C 6.531374 2.340420 2.347489 4.869771 4.340642 20 C 7.366561 4.114652 2.357912 4.143381 4.579521 21 C 5.761578 3.442767 5.738086 4.210889 1.345438 22 C 1.710513 6.012969 10.141268 5.030944 5.800617 23 C 7.479927 3.594938 1.344306 4.997405 4.857612 24 C 3.975593 7.678580 11.132812 5.176573 6.778576 25 C 6.929792 5.064279 6.174575 4.064772 2.090124 26 C 4.688094 8.738477 12.421713 6.498920 7.813592 27 C 4.985002 8.156039 11.107142 5.001906 7.042810 28 C 6.062999 10.028607 13.535985 7.454361 8.903938 29 C 6.297663 9.523802 12.335038 6.186381 8.233339 30 C 6.764039 10.390969 13.505297 7.327316 9.100169 31 C 8.182926 11.783575 14.767066 8.564782 10.370049 32 H 2.793174 2.382793 6.103400 3.303472 4.046180 33 H 3.164933 3.893988 7.416786 2.546401 2.078799 34 H 3.160910 2.313558 6.427805 3.354524 2.058332 35 H 4.443753 4.958912 6.901792 2.518195 5.197401 36 H 4.846807 3.913561 5.435965 3.124488 5.126720 37 H 3.966705 4.650409 7.076740 3.840202 5.919126 38 H 5.097223 4.559883 6.326748 0.974031 2.527202 39 H 6.396638 4.495198 4.500433 2.338454 3.876490 40 H 6.952204 2.578871 2.611281 5.840594 5.018137 41 H 8.319295 5.198080 2.599354 4.765828 5.397967 42 H 5.635515 3.008863 5.771288 4.859040 2.130947 43 H 2.444359 6.816408 11.098617 6.059238 6.587121 44 H 7.882550 6.066423 6.603472 4.668247 3.131218 45 H 4.405361 8.671786 12.635102 6.938183 7.926133 46 H 4.927361 7.569123 10.204234 4.155801 6.490531 47 H 6.756439 10.867161 14.518053 8.466483 9.751061 48 H 7.127241 10.029691 12.477057 6.403715 8.642900 6 7 8 9 10 6 N 0.000000 7 N 5.283598 0.000000 8 N 7.125955 2.268906 0.000000 9 N 7.621264 11.153827 13.292756 0.000000 10 C 3.260629 2.980047 4.405992 10.473520 0.000000 11 C 2.489774 4.475865 5.839600 10.058961 1.558083 12 C 3.663077 2.432155 3.608571 10.610465 1.545904 13 C 4.681477 3.325651 4.141441 11.888507 1.529432 14 C 2.975454 5.404342 6.881012 10.042948 2.541557 15 C 1.301401 4.944264 6.490938 8.879354 2.539374 16 C 5.548974 4.137720 4.263456 12.995470 2.566403 17 C 5.485879 3.623781 4.471785 12.260074 2.548308 18 C 1.377860 6.119898 7.906228 6.863741 4.429417 19 C 6.873591 5.022525 4.706604 14.282459 3.858572 20 C 6.821210 4.595802 4.897015 13.603744 3.841483 21 C 6.178496 2.211155 1.325429 12.732397 3.516780 22 C 2.318837 6.445864 7.934565 7.764815 4.748067 23 C 7.396967 5.189550 4.987498 14.534043 4.324941 24 C 2.452466 6.941785 8.890748 5.399947 5.568823 25 C 6.595460 1.327895 1.355546 12.343775 4.070269 26 C 3.742329 8.021491 9.884577 4.834481 6.816651 27 C 2.837220 6.961624 9.083464 4.837504 5.713690 28 C 4.878710 8.963377 10.917407 3.513761 7.943321 29 C 4.221720 8.024685 10.194990 3.516437 7.015528 30 C 5.078989 8.972346 11.067959 2.592907 8.038382 31 C 6.469228 10.145080 12.270704 1.169420 9.363959 32 H 3.323988 4.945418 5.922229 10.938595 2.137805 33 H 3.113687 2.722218 4.221998 9.658954 2.162193 34 H 4.070090 3.309283 3.922987 11.205161 2.201761 35 H 2.752119 5.341063 7.082697 9.274105 2.815175 36 H 4.023110 5.497168 6.761255 11.015681 2.760088 37 H 3.180553 6.414267 7.842767 10.014165 3.494527 38 H 3.851581 2.033064 4.123750 9.905931 1.933728 39 H 5.244722 3.551519 4.834624 11.550849 2.715998 40 H 7.614947 5.834661 5.207084 15.127298 4.719859 41 H 7.552656 5.192287 5.519840 14.000049 4.713271 42 H 6.482603 3.238776 2.155898 13.283677 3.903743 43 H 3.361904 7.263528 8.652540 7.723441 5.754776 44 H 7.323275 2.102424 2.148576 12.605094 4.910846 45 H 4.100525 8.289426 9.985739 5.637147 7.054828 46 H 2.460767 6.337767 8.502486 5.656797 4.989673 47 H 5.844495 9.848282 11.735682 3.494278 8.898704 48 H 4.853621 8.288786 10.520102 3.498820 7.387501 11 12 13 14 15 11 C 0.000000 12 C 2.545381 0.000000 13 C 2.525594 2.526224 0.000000 14 C 1.524904 3.897339 3.048067 0.000000 15 C 1.501508 2.900267 3.863598 2.487970 0.000000 16 C 3.175217 3.076531 1.395257 3.821392 4.502205 17 C 3.562534 3.646008 1.396414 3.593259 4.896052 18 C 3.667774 4.467201 5.897680 4.265616 2.218605 19 C 4.456193 4.379168 2.452192 4.843040 5.842104 20 C 4.742535 4.803456 2.441017 4.655600 6.156492 21 C 4.802445 2.532129 3.412950 5.987870 5.410790 22 C 3.907575 4.485537 6.150298 4.792110 2.435373 23 C 5.078648 5.072254 2.795587 5.166724 6.528746 24 C 4.932158 5.644136 7.051157 5.293687 3.579921 25 C 5.599266 3.473527 4.019738 6.505543 6.180517 26 C 6.159837 6.705180 8.318062 6.603821 4.721777 27 C 5.226443 6.032117 7.125327 5.289052 4.131534 28 C 7.355325 7.880282 9.441592 7.664926 5.972113 29 C 6.590130 7.314212 8.404983 6.560669 5.515801 30 C 7.548999 8.156346 9.489000 7.654507 6.313004 31 C 8.920457 9.493966 10.794314 8.950787 7.719365 32 H 1.095936 2.801932 2.645809 2.150791 2.109954 33 H 2.851377 1.093785 3.456505 4.186005 2.641214 34 H 2.734165 1.090766 2.891135 4.204853 3.057526 35 H 2.161940 4.181797 3.501603 1.090924 2.749422 36 H 2.167826 4.228483 2.672970 1.093031 3.441725 37 H 2.163481 4.700802 4.001027 1.092191 2.728715 38 H 3.222260 2.434464 2.691101 3.768249 3.742921 39 H 3.744960 3.892338 2.131549 3.595994 4.910565 40 H 5.172978 5.055647 3.427920 5.630016 6.493134 41 H 5.622953 5.715953 3.426124 5.357709 7.008505 42 H 4.947836 2.866665 3.719063 6.211674 5.554353 43 H 4.943015 5.335391 7.143355 5.844138 3.495973 44 H 6.458677 4.456839 4.814014 7.234465 7.034394 45 H 6.337496 6.782849 8.546103 6.941654 4.842730 46 H 4.581274 5.518836 6.318536 4.485497 3.732942 47 H 8.292492 8.738214 10.407805 8.657785 6.866020 48 H 7.060101 7.816799 8.689983 6.863258 6.152174 16 17 18 19 20 16 C 0.000000 17 C 2.371392 0.000000 18 C 6.656579 6.787014 0.000000 19 C 1.385095 2.785627 8.015258 0.000000 20 C 2.757972 1.391244 8.127274 2.427295 0.000000 21 C 3.411550 4.131874 6.925221 4.123070 4.746482 22 C 6.648696 7.240280 1.376732 8.010343 8.520034 23 C 2.366371 2.385724 8.642028 1.387309 1.386482 24 C 7.941980 7.781413 1.463900 9.288228 9.149622 25 C 4.570976 4.127313 7.416224 5.159441 4.758415 26 C 9.129821 9.116014 2.503406 10.495579 10.485531 27 C 8.190780 7.617427 2.482168 9.478348 8.976999 28 C 10.341068 10.128845 3.772488 11.696212 11.507217 29 C 9.518807 8.797769 3.759260 10.788834 10.144927 30 C 10.525031 9.994910 4.270841 11.838871 11.361412 31 C 11.874075 11.219702 5.694321 13.172482 12.574497 32 H 2.771706 3.861860 4.307159 4.003989 4.836258 33 H 4.133508 4.466764 3.701087 5.456632 5.718509 34 H 2.948518 4.195680 4.731276 4.232749 5.197194 35 H 4.537299 3.778142 4.084635 5.554402 4.934375 36 H 3.348406 2.970354 5.333441 4.133072 3.817453 37 H 4.556450 4.600354 4.281910 5.522217 5.554852 38 H 3.973050 2.850607 4.938472 5.019301 4.162654 39 H 3.353047 1.084783 6.561314 3.870373 2.148427 40 H 2.153575 3.868316 8.680529 1.082743 3.412817 41 H 3.841521 2.165433 8.885581 3.402166 1.083641 42 H 3.322145 4.628877 7.162209 3.965243 5.130451 43 H 7.561179 8.271237 2.221465 8.914722 9.539753 44 H 5.451418 4.655810 8.149811 5.915233 5.170362 45 H 9.217553 9.473444 2.733588 10.592189 10.823142 46 H 7.458555 6.692808 2.674430 8.694761 8.032284 47 H 11.256343 11.143285 4.647640 12.623069 12.522986 48 H 9.886760 8.916065 4.628861 11.097879 10.223340 21 22 23 24 25 21 C 0.000000 22 C 6.828662 0.000000 23 C 4.719649 8.830869 0.000000 24 C 8.028959 2.531951 9.801701 0.000000 25 C 2.088318 7.663820 5.219055 8.244279 0.000000 26 C 9.006717 3.010309 11.086069 1.404495 9.286521 27 C 8.362585 3.777757 9.798918 1.403942 8.264358 28 C 10.129083 4.392982 12.202684 2.426347 10.214494 29 C 9.558984 4.954275 11.040977 2.426667 9.290942 30 C 10.388664 5.210346 12.191230 2.807043 10.224038 31 C 11.661698 6.609450 13.464996 4.230535 11.362527 32 H 4.775056 4.220893 4.865961 5.680108 5.930231 33 H 3.259088 3.775518 6.105395 4.775264 3.894845 34 H 2.648666 4.438475 5.183922 6.042514 4.135114 35 H 6.313863 4.900450 5.689844 4.866231 6.503055 36 H 5.956558 5.809781 4.301854 6.362461 6.449337 37 H 6.870632 4.713691 5.937168 5.291194 7.530834 38 H 3.740705 5.588637 5.061091 5.685360 3.225368 39 H 4.614249 7.204450 3.373258 7.388530 4.185369 40 H 4.591499 8.529475 2.162833 10.014802 5.871353 41 H 5.569121 9.385151 2.144899 9.809764 5.251080 42 H 1.081432 6.871193 4.821739 8.374329 3.149308 43 H 7.539845 1.080752 9.798321 2.938134 8.437438 44 H 3.132933 8.506092 5.763065 8.852372 1.081059 45 H 9.030547 2.703051 11.303468 2.164215 9.519675 46 H 7.827296 4.050947 8.916275 2.147986 7.640137 47 H 10.935076 5.049501 13.181078 3.409705 11.072786 48 H 9.983354 5.899577 11.218587 3.410344 9.521207 26 27 28 29 30 26 C 0.000000 27 C 2.414638 0.000000 28 C 1.383380 2.788886 0.000000 29 C 2.788724 1.384644 2.427670 0.000000 30 C 2.413561 2.413673 1.404816 1.403584 0.000000 31 C 3.714832 3.715364 2.451488 2.450744 1.423492 32 H 6.799762 6.139701 8.067719 7.517818 8.390653 33 H 5.767877 5.220567 6.912329 6.461395 7.221911 34 H 6.998492 6.624900 8.260871 7.946363 8.689669 35 H 6.239202 4.602054 7.168010 5.791865 6.984466 36 H 7.685635 6.289775 8.733528 7.528307 8.672785 37 H 6.511246 5.384323 7.575795 6.627645 7.634361 38 H 6.947505 5.481316 7.848930 6.580207 7.695751 39 H 8.751978 7.050298 9.658849 8.140913 9.394440 40 H 11.165425 10.307992 12.412862 11.644547 12.641667 41 H 11.172766 9.503313 12.120551 10.593644 11.864727 42 H 9.292904 8.850550 10.490561 10.099939 10.867588 43 H 2.893908 4.317903 4.226872 5.310345 5.280857 44 H 9.895390 8.739640 10.725144 9.664230 10.625738 45 H 1.085580 3.404217 2.130915 3.874252 3.391441 46 H 3.394052 1.084496 3.873314 2.146153 3.399833 47 H 2.146093 3.873664 1.084789 3.410112 2.159541 48 H 3.873654 2.147731 3.410166 1.084944 2.158104 31 32 33 34 35 31 C 0.000000 32 H 9.786086 0.000000 33 H 8.548032 3.310711 0.000000 34 H 10.065472 2.565694 1.776884 0.000000 35 H 8.218082 3.060254 4.287009 4.715392 0.000000 36 H 9.942668 2.495512 4.741097 4.512761 1.773142 37 H 8.925450 2.487466 4.910986 4.843469 1.770612 38 H 8.882380 4.031159 2.565609 3.493893 3.463233 39 H 10.552618 4.312718 4.501222 4.649841 3.456445 40 H 14.000733 4.536819 6.137360 4.703648 6.437337 41 H 13.015010 5.812072 6.566835 6.199781 5.487100 42 H 12.184572 4.682998 3.652561 2.543393 6.698679 43 H 6.608479 5.157617 4.580877 5.191764 5.966277 44 H 11.681584 6.871939 4.783756 5.187278 7.116082 45 H 4.580331 6.826779 5.857677 6.916803 6.735232 46 H 4.594017 5.576939 4.832998 6.201623 3.684882 47 H 2.674488 8.944286 7.746904 9.054372 8.206777 48 H 2.673109 8.050222 7.022701 8.540641 5.977200 36 37 38 39 40 36 H 0.000000 37 H 1.771073 0.000000 38 H 3.968689 4.804326 0.000000 39 H 3.122539 4.651403 2.377295 0.000000 40 H 4.945875 6.185491 5.996427 4.953036 0.000000 41 H 4.485186 6.250942 4.713944 2.499198 4.300240 42 H 6.168164 6.986134 4.552443 5.275400 4.196421 43 H 6.856845 5.697346 6.559737 8.254932 9.368323 44 H 7.141148 8.291951 3.746979 4.552448 6.656011 45 H 8.023776 6.792951 7.387054 9.220853 11.175667 46 H 5.421410 4.696400 4.680211 6.073483 9.573344 47 H 9.736135 8.524979 8.838205 10.699492 13.302883 48 H 7.748574 6.985686 6.756213 8.158625 12.007974 41 42 43 44 45 41 H 0.000000 42 H 6.042345 0.000000 43 H 10.423646 7.516535 0.000000 44 H 5.460312 4.165736 9.281632 0.000000 45 H 11.584758 9.202961 2.216038 10.202960 0.000000 46 H 8.509396 8.366894 4.799137 8.090528 4.297527 47 H 13.159150 11.254884 4.670234 11.589160 2.454634 48 H 10.566801 10.602189 6.335589 9.794852 4.959161 46 47 48 46 H 0.000000 47 H 4.958102 0.000000 48 H 2.479153 4.305410 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): 0.2935930 0.0605663 0.0593906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7884723175 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000176 0.000079 0.000531 Rot= 1.000000 -0.000052 -0.000006 0.000086 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2805 2624. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3059 374. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28981838 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000065830 -0.000008663 0.000152377 2 9 -0.000005319 -0.000010095 0.000047886 3 9 0.000080498 0.000006535 0.000005869 4 8 0.000016944 -0.000090227 0.000049389 5 7 0.000121077 -0.000080797 -0.000132992 6 7 -0.000059374 0.000026691 -0.000069510 7 7 0.000134526 0.000011222 0.000057727 8 7 -0.000168916 0.000035522 0.000054123 9 7 0.000043835 0.000043103 -0.000220325 10 6 -0.000003786 0.000162196 -0.000098904 11 6 -0.000002848 -0.000115256 0.000081973 12 6 -0.000060237 -0.000003962 0.000051614 13 6 0.000006088 -0.000062169 0.000166124 14 6 -0.000021431 -0.000002434 0.000007932 15 6 0.000005256 -0.000017262 -0.000155101 16 6 -0.000060517 0.000007585 -0.000160622 17 6 -0.000108294 -0.000019223 -0.000159058 18 6 0.000044552 -0.000016645 0.000046485 19 6 0.000069247 -0.000015554 0.000077948 20 6 0.000109326 0.000046960 -0.000015139 21 6 -0.000135020 0.000164789 -0.000000189 22 6 -0.000029663 -0.000014252 -0.000043701 23 6 -0.000144446 -0.000018359 -0.000007413 24 6 -0.000035232 0.000004464 0.000024030 25 6 0.000007722 -0.000116863 0.000092486 26 6 0.000023035 -0.000003387 0.000102495 27 6 0.000030720 0.000002149 -0.000101136 28 6 0.000154218 0.000009428 0.000102136 29 6 -0.000075692 -0.000002155 -0.000083771 30 6 -0.000086362 0.000021376 -0.000238008 31 6 -0.000049506 -0.000077513 0.000474340 32 1 0.000016742 0.000057695 -0.000039570 33 1 -0.000021317 -0.000002065 -0.000024152 34 1 0.000072601 0.000046621 -0.000013972 35 1 0.000026507 0.000003338 -0.000029811 36 1 0.000021979 0.000012665 0.000009180 37 1 -0.000015285 0.000023754 0.000006177 38 1 0.000014861 0.000009541 0.000026527 39 1 -0.000014621 0.000012852 0.000017355 40 1 -0.000010273 0.000000962 0.000002269 41 1 -0.000008564 0.000000334 -0.000019041 42 1 0.000057791 -0.000001040 -0.000031265 43 1 -0.000017550 -0.000024025 0.000001030 44 1 0.000009361 -0.000035651 0.000029435 45 1 0.000019793 0.000026513 -0.000055699 46 1 0.000027687 0.000006361 -0.000003870 47 1 -0.000026030 -0.000005254 0.000010669 48 1 -0.000019913 0.000000197 0.000005672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474340 RMS 0.000079569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408964 RMS 0.000047618 Search for a local minimum. Step number 8 out of a maximum of 270 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= -7.31D-07 DEPred=-2.10D-06 R= 3.48D-01 Trust test= 3.48D-01 RLast= 2.57D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00386 0.00474 0.00698 0.00872 Eigenvalues --- 0.00991 0.01099 0.01286 0.01507 0.01660 Eigenvalues --- 0.01684 0.01759 0.01776 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02128 0.02143 Eigenvalues --- 0.02165 0.02171 0.02173 0.02189 0.02207 Eigenvalues --- 0.02213 0.02229 0.02237 0.02257 0.02260 Eigenvalues --- 0.02271 0.02335 0.02424 0.02458 0.02487 Eigenvalues --- 0.02715 0.02824 0.03897 0.04758 0.04994 Eigenvalues --- 0.05386 0.05492 0.05639 0.05680 0.05916 Eigenvalues --- 0.06612 0.06918 0.07621 0.09299 0.12764 Eigenvalues --- 0.14904 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16028 0.16146 0.16251 0.17023 Eigenvalues --- 0.17355 0.18855 0.19372 0.21939 0.22318 Eigenvalues --- 0.22418 0.22809 0.23324 0.23608 0.23894 Eigenvalues --- 0.24230 0.24457 0.24673 0.24895 0.24995 Eigenvalues --- 0.25000 0.25114 0.25440 0.25911 0.27008 Eigenvalues --- 0.27356 0.27989 0.28932 0.29187 0.29648 Eigenvalues --- 0.30503 0.32265 0.33105 0.33534 0.34318 Eigenvalues --- 0.34378 0.34523 0.34608 0.34871 0.35181 Eigenvalues --- 0.35356 0.35372 0.35403 0.35425 0.35508 Eigenvalues --- 0.35623 0.35679 0.35842 0.35905 0.36462 Eigenvalues --- 0.36862 0.39360 0.41410 0.42027 0.42215 Eigenvalues --- 0.42906 0.43157 0.44661 0.45224 0.46021 Eigenvalues --- 0.46696 0.46774 0.47059 0.47104 0.47506 Eigenvalues --- 0.47872 0.48166 0.48431 0.50709 0.51861 Eigenvalues --- 0.52816 0.53418 0.55053 0.56491 0.60076 Eigenvalues --- 0.62874 0.66052 1.23237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.48840084D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72979 1.15894 -0.39354 -0.23874 -0.33372 RFO-DIIS coefs: 0.04238 0.04469 -0.00978 Iteration 1 RMS(Cart)= 0.00364166 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31712 0.00013 -0.00028 0.00024 -0.00004 3.31709 R2 3.23240 -0.00005 0.00025 -0.00021 0.00004 3.23244 R3 2.56419 0.00005 0.00002 -0.00000 0.00002 2.56421 R4 2.54037 -0.00008 -0.00005 0.00000 -0.00005 2.54032 R5 2.66894 -0.00007 0.00016 -0.00016 0.00000 2.66895 R6 1.84065 0.00000 0.00003 -0.00004 -0.00001 1.84064 R7 2.57229 -0.00013 0.00019 -0.00024 -0.00005 2.57223 R8 2.73828 -0.00003 0.00011 -0.00017 -0.00006 2.73822 R9 2.54251 0.00016 -0.00015 0.00020 0.00005 2.54256 R10 2.45929 0.00002 -0.00010 0.00010 -0.00000 2.45929 R11 2.60378 0.00007 -0.00020 0.00017 -0.00003 2.60375 R12 2.50936 0.00004 0.00002 0.00002 0.00003 2.50939 R13 2.50470 -0.00006 0.00003 -0.00008 -0.00005 2.50464 R14 2.56161 0.00004 -0.00014 0.00013 -0.00001 2.56160 R15 2.20988 0.00014 -0.00011 0.00010 -0.00000 2.20988 R16 2.94435 0.00006 -0.00009 0.00011 0.00002 2.94437 R17 2.92134 0.00006 0.00006 0.00000 0.00006 2.92140 R18 2.89021 0.00010 -0.00050 0.00061 0.00011 2.89032 R19 2.88165 -0.00002 -0.00008 0.00007 -0.00001 2.88164 R20 2.83744 -0.00001 0.00007 -0.00004 0.00002 2.83746 R21 2.07102 -0.00006 0.00029 -0.00027 0.00002 2.07104 R22 2.06695 -0.00002 0.00001 -0.00003 -0.00001 2.06694 R23 2.06125 -0.00006 0.00015 -0.00018 -0.00003 2.06122 R24 2.63665 -0.00002 -0.00014 0.00017 0.00004 2.63669 R25 2.63884 0.00015 -0.00028 0.00029 0.00001 2.63885 R26 2.06155 0.00003 -0.00014 0.00014 -0.00000 2.06154 R27 2.06553 -0.00003 0.00010 -0.00011 -0.00002 2.06551 R28 2.06394 -0.00002 0.00005 -0.00006 -0.00001 2.06393 R29 2.61745 -0.00004 0.00003 -0.00007 -0.00003 2.61742 R30 2.62907 -0.00006 0.00009 -0.00009 0.00000 2.62907 R31 2.04994 -0.00002 0.00006 -0.00006 -0.00000 2.04994 R32 2.60165 -0.00001 0.00003 -0.00003 0.00000 2.60165 R33 2.76637 0.00001 0.00001 0.00003 0.00004 2.76641 R34 2.62163 0.00004 0.00001 0.00002 0.00003 2.62167 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62007 0.00006 -0.00006 0.00005 -0.00001 2.62006 R37 2.04779 0.00002 -0.00004 0.00004 0.00001 2.04779 R38 2.04361 -0.00005 0.00013 -0.00013 -0.00000 2.04361 R39 2.04233 -0.00001 0.00001 -0.00001 -0.00000 2.04232 R40 2.65411 0.00009 -0.00016 0.00018 0.00001 2.65412 R41 2.65307 0.00010 -0.00020 0.00025 0.00005 2.65311 R42 2.04291 -0.00004 0.00011 -0.00012 -0.00001 2.04289 R43 2.61421 -0.00002 0.00001 -0.00004 -0.00003 2.61418 R44 2.05145 -0.00006 0.00015 -0.00015 -0.00000 2.05144 R45 2.61660 -0.00006 0.00011 -0.00013 -0.00002 2.61657 R46 2.04940 -0.00002 0.00006 -0.00008 -0.00001 2.04939 R47 2.65472 0.00006 -0.00016 0.00018 0.00002 2.65474 R48 2.04995 -0.00002 0.00005 -0.00004 0.00001 2.04997 R49 2.65239 0.00008 -0.00012 0.00013 0.00001 2.65240 R50 2.05025 -0.00001 0.00003 -0.00001 0.00002 2.05026 R51 2.69001 -0.00012 0.00026 -0.00028 -0.00002 2.68999 A1 1.55813 -0.00002 0.00002 -0.00003 -0.00001 1.55812 A2 1.86425 -0.00002 0.00027 -0.00039 -0.00012 1.86413 A3 2.09159 0.00001 0.00032 -0.00028 0.00004 2.09163 A4 1.91214 -0.00000 -0.00020 0.00025 0.00005 1.91219 A5 2.26740 -0.00001 -0.00013 0.00003 -0.00010 2.26730 A6 1.95075 -0.00004 0.00016 -0.00015 0.00001 1.95075 A7 1.78048 -0.00008 0.00048 -0.00059 -0.00011 1.78037 A8 1.78585 -0.00015 0.00058 -0.00066 -0.00008 1.78577 A9 1.86453 -0.00002 0.00056 -0.00062 -0.00006 1.86448 A10 1.89870 -0.00000 0.00044 -0.00060 -0.00016 1.89854 A11 1.93299 0.00002 -0.00007 0.00006 -0.00001 1.93297 A12 1.92294 -0.00000 0.00027 -0.00020 0.00007 1.92301 A13 1.91580 -0.00004 -0.00062 0.00054 -0.00008 1.91572 A14 1.92787 0.00005 -0.00054 0.00077 0.00023 1.92809 A15 1.93814 -0.00000 -0.00026 0.00023 -0.00004 1.93810 A16 1.95788 0.00003 0.00025 -0.00023 0.00003 1.95791 A17 1.85010 -0.00003 0.00001 -0.00008 -0.00007 1.85003 A18 1.93009 -0.00004 0.00017 -0.00022 -0.00006 1.93003 A19 1.90599 0.00002 -0.00015 0.00019 0.00005 1.90604 A20 1.87835 0.00002 -0.00003 0.00013 0.00010 1.87844 A21 1.93273 0.00004 0.00024 -0.00027 -0.00004 1.93269 A22 1.90019 -0.00001 0.00034 -0.00033 0.00001 1.90020 A23 1.87513 -0.00002 -0.00038 0.00038 -0.00000 1.87513 A24 1.89863 -0.00002 0.00003 -0.00006 -0.00003 1.89860 A25 1.95631 0.00001 -0.00030 0.00040 0.00009 1.95641 A26 1.89990 -0.00001 0.00009 -0.00013 -0.00004 1.89986 A27 2.14008 0.00007 -0.00046 0.00054 0.00008 2.14016 A28 2.11316 -0.00002 0.00020 -0.00025 -0.00005 2.11310 A29 2.02989 -0.00005 0.00026 -0.00028 -0.00002 2.02987 A30 1.92646 0.00002 -0.00037 0.00033 -0.00005 1.92641 A31 1.93243 -0.00001 -0.00003 0.00000 -0.00002 1.93241 A32 1.92728 -0.00003 0.00016 -0.00016 -0.00001 1.92727 A33 1.89478 -0.00000 0.00008 -0.00003 0.00004 1.89483 A34 1.89188 0.00000 0.00008 -0.00007 0.00001 1.89189 A35 1.88993 0.00001 0.00010 -0.00007 0.00002 1.88996 A36 1.98693 0.00001 -0.00002 0.00003 0.00001 1.98694 A37 2.11171 -0.00000 0.00022 -0.00008 0.00014 2.11185 A38 2.18454 -0.00001 -0.00020 0.00006 -0.00015 2.18439 A39 2.07764 -0.00000 -0.00024 0.00027 0.00003 2.07767 A40 2.04543 -0.00005 0.00040 -0.00043 -0.00003 2.04540 A41 2.16005 0.00005 -0.00016 0.00016 -0.00000 2.16005 A42 2.13356 0.00001 -0.00014 0.00016 0.00002 2.13359 A43 2.05742 -0.00001 -0.00012 0.00006 -0.00006 2.05736 A44 2.09219 -0.00001 0.00025 -0.00022 0.00004 2.09222 A45 2.00125 0.00001 -0.00005 0.00005 -0.00000 2.00124 A46 2.08186 0.00005 -0.00021 0.00024 0.00003 2.08189 A47 2.20008 -0.00005 0.00026 -0.00029 -0.00003 2.20005 A48 2.04550 -0.00000 0.00003 -0.00001 0.00002 2.04552 A49 2.11273 0.00001 0.00002 0.00001 0.00002 2.11275 A50 2.12495 -0.00000 -0.00004 0.00000 -0.00004 2.12491 A51 2.06614 -0.00000 0.00003 -0.00004 -0.00001 2.06614 A52 2.12206 0.00001 0.00001 0.00000 0.00001 2.12207 A53 2.09498 -0.00000 -0.00004 0.00003 -0.00001 2.09498 A54 1.93104 0.00008 -0.00018 0.00021 0.00002 1.93107 A55 2.13709 -0.00009 0.00015 -0.00022 -0.00007 2.13702 A56 2.21500 0.00000 0.00004 0.00001 0.00005 2.21505 A57 1.92768 0.00005 -0.00011 0.00010 -0.00001 1.92768 A58 2.10453 -0.00004 0.00013 -0.00015 -0.00002 2.10452 A59 2.25094 -0.00000 -0.00002 0.00005 0.00002 2.25096 A60 2.06796 0.00002 -0.00005 0.00004 -0.00001 2.06794 A61 2.08402 -0.00001 0.00007 -0.00005 0.00002 2.08404 A62 2.13121 -0.00001 -0.00003 0.00001 -0.00001 2.13120 A63 2.12139 -0.00005 0.00022 -0.00027 -0.00005 2.12134 A64 2.09211 0.00002 -0.00012 0.00016 0.00004 2.09215 A65 2.06968 0.00003 -0.00009 0.00011 0.00002 2.06969 A66 2.01501 0.00015 -0.00067 0.00079 0.00012 2.01513 A67 2.11571 -0.00009 0.00038 -0.00046 -0.00007 2.11563 A68 2.15243 -0.00007 0.00028 -0.00033 -0.00005 2.15239 A69 2.11168 -0.00000 0.00006 -0.00005 0.00001 2.11168 A70 2.09744 0.00002 -0.00011 0.00013 0.00002 2.09746 A71 2.07406 -0.00002 0.00005 -0.00008 -0.00003 2.07404 A72 2.11125 -0.00001 -0.00009 0.00005 -0.00003 2.11121 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0.00016 -0.00453 D25 3.12854 0.00002 -0.00006 0.00015 0.00008 3.12862 D26 0.01829 -0.00003 -0.00034 0.00015 -0.00019 0.01811 D27 -3.13426 -0.00000 0.00073 -0.00033 0.00040 -3.13386 D28 -0.00829 0.00000 0.00011 -0.00010 0.00001 -0.00827 D29 -3.14131 0.00001 0.00033 -0.00024 0.00009 -3.14122 D30 -0.95022 -0.00000 -0.00129 -0.00036 -0.00165 -0.95187 D31 1.21945 -0.00003 -0.00108 -0.00065 -0.00173 1.21772 D32 -3.01831 -0.00001 -0.00097 -0.00067 -0.00164 -3.01995 D33 -3.00988 0.00001 -0.00229 0.00082 -0.00146 -3.01134 D34 -0.84021 -0.00001 -0.00208 0.00053 -0.00154 -0.84175 D35 1.20522 0.00001 -0.00197 0.00052 -0.00146 1.20376 D36 1.14656 -0.00002 -0.00139 -0.00036 -0.00174 1.14481 D37 -2.96695 -0.00005 -0.00118 -0.00065 -0.00182 -2.96878 D38 -0.92153 -0.00002 -0.00107 -0.00067 -0.00174 -0.92327 D39 1.27909 0.00004 0.00095 0.00007 0.00102 1.28011 D40 -0.80850 0.00003 0.00036 0.00068 0.00104 -0.80746 D41 -2.91034 0.00005 0.00042 0.00063 0.00105 -2.90929 D42 -2.96561 0.00001 0.00204 -0.00114 0.00090 -2.96471 D43 1.22999 0.00001 0.00145 -0.00054 0.00092 1.23091 D44 -0.87185 0.00002 0.00151 -0.00058 0.00093 -0.87092 D45 -0.84603 -0.00001 0.00109 -0.00009 0.00099 -0.84504 D46 -2.93362 -0.00001 0.00050 0.00051 0.00102 -2.93260 D47 1.24772 -0.00000 0.00056 0.00046 0.00103 1.24875 D48 -3.05600 -0.00003 0.00050 -0.00029 0.00021 -3.05580 D49 0.07364 -0.00002 0.00057 -0.00013 0.00045 0.07408 D50 1.17255 0.00001 0.00024 0.00010 0.00034 1.17289 D51 -1.98099 0.00002 0.00031 0.00027 0.00058 -1.98041 D52 -0.95125 0.00001 0.00066 -0.00051 0.00015 -0.95110 D53 2.17839 0.00002 0.00073 -0.00034 0.00039 2.17878 D54 1.11540 0.00002 -0.00028 0.00018 -0.00011 1.11529 D55 -0.98315 0.00001 -0.00012 0.00000 -0.00012 -0.98327 D56 -3.07618 0.00002 -0.00033 0.00020 -0.00013 -3.07631 D57 -1.06996 0.00001 -0.00054 0.00047 -0.00007 -1.07003 D58 3.11467 -0.00000 -0.00038 0.00030 -0.00008 3.11459 D59 1.02165 0.00001 -0.00059 0.00049 -0.00009 1.02156 D60 -3.13375 -0.00000 -0.00052 0.00033 -0.00019 -3.13394 D61 1.05088 -0.00001 -0.00035 0.00015 -0.00020 1.05069 D62 -1.04214 -0.00000 -0.00056 0.00035 -0.00021 -1.04235 D63 1.77803 0.00001 -0.00148 0.00051 -0.00096 1.77707 D64 -1.35984 0.00001 -0.00086 0.00002 -0.00084 -1.36068 D65 -2.33102 -0.00000 -0.00151 0.00048 -0.00103 -2.33205 D66 0.81430 0.00000 -0.00089 -0.00002 -0.00091 0.81339 D67 -0.25043 0.00001 -0.00161 0.00066 -0.00095 -0.25138 D68 2.89488 0.00001 -0.00099 0.00016 -0.00083 2.89405 D69 -0.00190 0.00001 -0.00049 0.00065 0.00015 -0.00175 D70 3.12691 0.00001 -0.00017 0.00026 0.00009 3.12700 D71 -3.13207 0.00000 -0.00056 0.00049 -0.00008 -3.13215 D72 -0.00326 0.00000 -0.00024 0.00010 -0.00014 -0.00340 D73 -3.12965 -0.00001 0.00011 -0.00024 -0.00013 -3.12978 D74 0.01827 -0.00002 0.00008 -0.00028 -0.00020 0.01807 D75 0.00071 0.00000 0.00017 -0.00008 0.00009 0.00081 D76 -3.13456 -0.00000 0.00015 -0.00012 0.00003 -3.13453 D77 3.13270 0.00000 0.00042 -0.00038 0.00003 3.13273 D78 -0.00692 0.00000 0.00032 -0.00032 0.00000 -0.00692 D79 0.00367 -0.00000 0.00010 -0.00001 0.00010 0.00376 D80 -3.13595 0.00000 0.00001 0.00006 0.00007 -3.13588 D81 0.00122 -0.00000 0.00003 -0.00004 -0.00001 0.00121 D82 -3.14054 0.00000 -0.00021 0.00019 -0.00003 -3.14056 D83 3.13637 0.00000 0.00006 0.00001 0.00006 3.13643 D84 -0.00539 0.00001 -0.00019 0.00023 0.00004 -0.00535 D85 0.00496 -0.00000 -0.00050 0.00049 -0.00001 0.00495 D86 3.13794 -0.00001 -0.00056 0.00015 -0.00042 3.13753 D87 -3.13374 -0.00001 0.00008 0.00003 0.00011 -3.13363 D88 -0.00075 -0.00001 0.00002 -0.00032 -0.00030 -0.00105 D89 -3.11563 -0.00004 -0.00209 -0.00094 -0.00304 -3.11866 D90 0.02548 -0.00004 -0.00205 -0.00098 -0.00303 0.02245 D91 0.02294 -0.00003 -0.00270 -0.00046 -0.00316 0.01978 D92 -3.11913 -0.00003 -0.00265 -0.00050 -0.00316 -3.12229 D93 3.14151 -0.00001 0.00018 -0.00021 -0.00003 3.14148 D94 -0.00152 -0.00000 0.00012 -0.00011 0.00000 -0.00151 D95 -0.00208 -0.00001 0.00027 -0.00027 -0.00000 -0.00208 D96 3.13809 -0.00000 0.00021 -0.00018 0.00003 3.13812 D97 3.13934 0.00001 -0.00024 0.00023 -0.00001 3.13933 D98 -0.00081 0.00000 -0.00018 0.00014 -0.00005 -0.00086 D99 -0.00209 0.00000 -0.00000 0.00001 0.00001 -0.00209 D100 3.14094 -0.00000 0.00006 -0.00008 -0.00003 3.14092 D101 3.14153 -0.00000 -0.00010 -0.00006 -0.00017 3.14136 D102 0.00225 -0.00001 -0.00021 -0.00021 -0.00042 0.00183 D103 0.00041 -0.00000 -0.00015 -0.00002 -0.00017 0.00024 D104 -3.13887 -0.00001 -0.00026 -0.00017 -0.00043 -3.13930 D105 -3.14104 0.00000 0.00007 0.00008 0.00015 -3.14089 D106 0.00099 0.00000 0.00015 -0.00004 0.00010 0.00110 D107 0.00009 0.00000 0.00012 0.00004 0.00015 0.00024 D108 -3.14107 -0.00000 0.00019 -0.00008 0.00011 -3.14096 D109 -0.00063 0.00000 0.00008 -0.00000 0.00007 -0.00056 D110 -3.14087 -0.00000 0.00001 -0.00005 -0.00004 -3.14091 D111 3.13868 0.00001 0.00018 0.00014 0.00032 3.13900 D112 -0.00156 0.00001 0.00011 0.00010 0.00021 -0.00135 D113 -0.00036 -0.00000 -0.00001 -0.00003 -0.00004 -0.00040 D114 3.14137 -0.00000 -0.00003 -0.00004 -0.00007 3.14130 D115 3.14079 0.00000 -0.00008 0.00009 0.00001 3.14080 D116 -0.00066 0.00000 -0.00010 0.00008 -0.00002 -0.00068 D117 0.00035 0.00000 0.00003 0.00002 0.00005 0.00040 D118 -3.14060 0.00000 -0.00005 0.00003 -0.00001 -3.14062 D119 3.14060 0.00000 0.00010 0.00006 0.00016 3.14076 D120 -0.00036 0.00000 0.00003 0.00008 0.00010 -0.00026 D121 0.00014 -0.00000 -0.00006 -0.00000 -0.00007 0.00007 D122 3.14110 -0.00000 0.00001 -0.00002 -0.00000 3.14109 D123 3.14159 -0.00000 -0.00005 0.00001 -0.00003 3.14156 D124 -0.00064 -0.00000 0.00003 -0.00000 0.00003 -0.00061 Item Value Threshold Converged? Maximum Force 0.000409 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.019172 0.000006 NO RMS Displacement 0.003642 0.000004 NO Predicted change in Energy=-1.786327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762049 -1.441453 2.595631 2 9 0 -3.562226 -1.049120 1.719284 3 9 0 -6.946423 -0.998884 -1.523666 4 8 0 -0.807570 0.396767 -1.194066 5 7 0 -2.261154 1.998476 0.861541 6 7 0 1.601964 -1.022377 0.199675 7 7 0 -2.037835 2.787125 -0.225168 8 7 0 -3.939657 3.414982 0.841244 9 7 0 8.794717 0.583568 -1.739118 10 6 0 -1.524226 -0.146012 -0.104794 11 6 0 -0.840996 -1.499250 0.255210 12 6 0 -1.431802 0.832210 1.088713 13 6 0 -2.985573 -0.389515 -0.484938 14 6 0 -0.757346 -2.411762 -0.963655 15 6 0 0.518170 -1.304057 0.862767 16 6 0 -3.939227 -0.826887 0.434869 17 6 0 -3.438071 -0.167705 -1.787255 18 6 0 2.691312 -0.890974 1.033049 19 6 0 -5.271406 -1.038844 0.120524 20 6 0 -4.764403 -0.367957 -2.156453 21 6 0 -3.400901 2.378394 1.467273 22 6 0 2.418806 -1.081235 2.369064 23 6 0 -5.659259 -0.801267 -1.190124 24 6 0 3.999750 -0.576092 0.456942 25 6 0 -3.073779 3.616769 -0.181998 26 6 0 5.146660 -0.458347 1.259038 27 6 0 4.126277 -0.385262 -0.928229 28 6 0 6.377619 -0.160623 0.702446 29 6 0 5.352968 -0.087431 -1.497197 30 6 0 6.491878 0.027788 -0.684992 31 6 0 7.756072 0.333170 -1.263663 32 1 0 -1.479168 -1.967612 1.013151 33 1 0 -0.392357 1.153644 1.200909 34 1 0 -1.761527 0.373381 2.021714 35 1 0 -0.119205 -1.966601 -1.728324 36 1 0 -1.749414 -2.577403 -1.391513 37 1 0 -0.337685 -3.381115 -0.685981 38 1 0 -1.070698 1.331781 -1.266440 39 1 0 -2.716368 0.166435 -2.524987 40 1 0 -5.975880 -1.374141 0.871280 41 1 0 -5.103812 -0.193370 -3.170657 42 1 0 -3.782494 1.882158 2.349106 43 1 0 3.092290 -1.037008 3.213152 44 1 0 -3.196070 4.399147 -0.917935 45 1 0 5.078772 -0.602837 2.332813 46 1 0 3.242755 -0.474795 -1.550717 47 1 0 7.256568 -0.072854 1.332148 48 1 0 5.439505 0.057815 -2.568896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429590 0.000000 3 F 8.751286 4.687434 0.000000 4 O 4.494948 4.262198 6.304125 0.000000 5 N 4.896931 3.422916 6.051869 2.983940 0.000000 6 N 2.573264 5.383195 8.720399 3.124474 4.948464 7 N 5.803199 4.563052 6.333577 2.857643 1.361167 8 N 6.983471 4.565262 5.840861 4.802299 2.196422 9 N 9.349573 12.935233 15.821949 9.619558 11.445422 10 C 3.767959 2.880331 5.669286 1.412345 2.464892 11 C 2.837369 3.122695 6.378949 2.386713 3.823424 12 C 3.500474 2.911311 6.370909 2.406316 1.449003 13 C 4.963985 2.371962 4.139881 2.421734 2.835540 14 C 3.989809 4.113674 6.372951 2.818412 5.004295 15 C 1.755327 4.177110 7.842725 2.980092 4.316407 16 C 5.210429 1.356922 3.592864 3.736045 3.313706 17 C 6.202670 3.617751 3.615090 2.755002 3.618507 18 C 2.542979 6.293065 9.971678 4.342867 5.736310 19 C 6.533821 2.340391 2.347475 4.869800 4.340050 20 C 7.367249 4.114675 2.357902 4.143370 4.579797 21 C 5.761473 3.440551 5.737809 4.211287 1.345463 22 C 1.710536 6.016311 10.142368 5.028905 5.801661 23 C 7.481643 3.594946 1.344281 4.997418 4.857469 24 C 3.975619 7.681194 11.131947 5.175191 6.781668 25 C 6.929243 5.062013 6.172657 4.065513 2.090025 26 C 4.688048 8.741027 12.420881 6.496291 7.814710 27 C 4.985093 8.158622 11.105663 5.002508 7.048742 28 C 6.062945 10.031147 13.534709 7.452139 8.905920 29 C 6.297711 9.526348 12.333145 6.186968 8.239509 30 C 6.764029 10.393521 13.503531 7.326475 9.104446 31 C 8.182897 11.786118 14.765004 8.564161 10.374708 32 H 2.793589 2.383565 6.104486 3.303504 4.045287 33 H 3.164243 3.894735 7.417039 2.545814 2.078777 34 H 3.160924 2.314626 6.429306 3.354373 2.058291 35 H 4.443982 4.958041 6.898498 2.518886 5.197806 36 H 4.847179 3.911393 5.433055 3.125979 5.126090 37 H 3.967452 4.649857 7.074755 3.840747 5.919000 38 H 5.095623 4.559710 6.326319 0.974026 2.527839 39 H 6.395733 4.495207 4.500442 2.338356 3.877133 40 H 6.955400 2.578851 2.611233 5.840650 5.017352 41 H 8.319621 5.198107 2.599355 4.765802 5.398473 42 H 5.635604 3.006258 5.771414 4.859077 2.130928 43 H 2.444367 6.820144 11.100209 6.057077 6.588141 44 H 7.881907 6.064042 6.600818 4.669071 3.131105 45 H 4.405275 8.674240 12.634658 6.934487 7.925023 46 H 4.927527 7.571693 10.202684 4.158360 6.498391 47 H 6.756347 10.869650 14.516823 8.463606 9.751867 48 H 7.127323 10.032197 12.474788 6.405544 8.650677 6 7 8 9 10 6 N 0.000000 7 N 5.285918 0.000000 8 N 7.128206 2.269001 0.000000 9 N 7.620609 11.157593 13.298099 0.000000 10 C 3.260948 2.980198 4.405675 10.473008 0.000000 11 C 2.489688 4.476181 5.839076 10.057954 1.558094 12 C 3.665189 2.432129 3.608503 10.613206 1.545936 13 C 4.681314 3.325166 4.140438 11.886761 1.529489 14 C 2.974906 5.404945 6.880095 10.040679 2.541529 15 C 1.301400 4.945153 6.491688 8.878860 2.539414 16 C 5.549624 4.136668 4.261290 12.994958 2.566526 17 C 5.484551 3.623782 4.471716 12.255930 2.548322 18 C 1.377846 6.121793 7.908716 6.863726 4.429494 19 C 6.873845 5.021307 4.704207 14.280977 3.858662 20 C 6.819840 4.595495 4.896634 13.598871 3.841524 21 C 6.180672 2.211191 1.325400 12.737168 3.516523 22 C 2.318824 6.446386 7.936009 7.765370 4.747854 23 C 7.396336 5.188681 4.986005 14.530540 4.325020 24 C 2.452496 6.944705 8.894410 5.399926 5.569096 25 C 6.597721 1.327913 1.355539 12.348528 4.070086 26 C 3.742360 8.022028 9.886273 4.835581 6.816034 27 C 2.837294 6.968114 9.090224 4.836373 5.715196 28 C 4.878758 8.964906 10.920183 3.515312 7.942985 29 C 4.221793 8.031507 10.202357 3.514882 7.016981 30 C 5.079049 8.976713 11.073364 2.592902 8.038953 31 C 6.469306 10.149925 12.276737 1.169418 9.364643 32 H 3.323942 4.945004 5.920800 10.937835 2.137769 33 H 3.116866 2.722049 4.222125 9.662871 2.162197 34 H 4.071982 3.309227 3.922893 11.208137 2.201844 35 H 2.751574 5.342147 7.082371 9.271541 2.815045 36 H 4.022651 5.497428 6.759515 11.013232 2.760076 37 H 3.179665 6.414830 7.841783 10.011422 3.494503 38 H 3.851580 2.034116 4.124680 9.905032 1.933645 39 H 5.242618 3.552124 4.835390 11.545417 2.715908 40 H 7.615675 5.833226 5.204114 15.126709 4.719983 41 H 7.550749 5.192251 5.520037 13.993643 4.713299 42 H 6.484502 3.238778 2.155898 13.288572 3.903188 43 H 3.361894 7.263898 8.654157 7.724566 5.754551 44 H 7.325510 2.102391 2.148537 12.609995 4.910675 45 H 4.100547 8.287412 9.984974 5.638832 7.053382 46 H 2.460877 6.346798 8.511104 5.655078 4.992285 47 H 5.844539 9.848383 11.737182 3.497066 8.897893 48 H 4.853712 8.297759 10.529402 3.496054 7.389648 11 12 13 14 15 11 C 0.000000 12 C 2.545483 0.000000 13 C 2.525577 2.526498 0.000000 14 C 1.524896 3.897494 3.046908 0.000000 15 C 1.501519 2.901220 3.863795 2.487924 0.000000 16 C 3.175434 3.076897 1.395276 3.819956 4.503241 17 C 3.562228 3.646387 1.396418 3.591711 4.895483 18 C 3.667729 4.469063 5.897692 4.265309 2.218598 19 C 4.456303 4.379588 2.452192 4.841186 5.842983 20 C 4.742263 4.803929 2.441037 4.653644 6.156098 21 C 4.801909 2.532063 3.412469 5.986935 5.411561 22 C 3.907612 4.486396 6.150700 4.792208 2.435364 23 C 5.078565 5.072745 2.795608 5.164662 6.528996 24 C 4.932113 5.646609 7.051006 5.293179 3.579948 25 C 5.599118 3.473408 4.018689 6.505385 6.181275 26 C 6.159804 6.706020 8.317416 6.604050 4.721777 27 C 5.226404 6.036765 7.125653 5.287507 4.131620 28 C 7.355294 7.881749 9.440955 7.664936 5.972126 29 C 6.590096 7.318864 8.405189 6.559201 5.515876 30 C 7.548965 8.159523 9.488742 7.653777 6.313046 31 C 8.920444 9.497354 10.794055 8.950025 7.719420 32 H 1.095948 2.801242 2.646492 2.150828 2.110043 33 H 2.851924 1.093780 3.456615 4.186965 2.642668 34 H 2.733982 1.090749 2.891989 4.204501 3.058427 35 H 2.161899 4.182338 3.499897 1.090922 2.749357 36 H 2.167795 4.228222 2.671483 1.093023 3.441675 37 H 2.163465 4.700929 4.000175 1.092184 2.728604 38 H 3.222253 2.434484 2.690790 3.768817 3.742414 39 H 3.744465 3.892581 2.131514 3.594805 4.909323 40 H 5.173222 5.056076 3.427937 5.628209 6.494434 41 H 5.622587 5.716442 3.426149 5.355734 7.007768 42 H 4.946790 2.866485 3.718520 6.209964 5.554897 43 H 4.943059 5.336161 7.143915 5.844259 3.495957 44 H 6.458616 4.456716 4.812803 7.234496 7.035127 45 H 6.337479 6.781940 8.545109 6.942563 4.842709 46 H 4.581256 5.525064 6.319433 4.483000 3.733087 47 H 8.292463 8.738774 10.406898 8.658176 6.866017 48 H 7.060080 7.822573 8.690508 6.861237 6.152280 16 17 18 19 20 16 C 0.000000 17 C 2.371395 0.000000 18 C 6.657775 6.785762 0.000000 19 C 1.385077 2.785610 8.016198 0.000000 20 C 2.757985 1.391246 8.126140 2.427296 0.000000 21 C 3.410202 4.132307 6.927652 4.121898 4.746891 22 C 6.650593 7.239650 1.376733 8.012308 8.519833 23 C 2.366384 2.385717 8.641909 1.387326 1.386476 24 C 7.942968 7.779741 1.463920 9.288791 9.147870 25 C 4.568982 4.126961 7.418380 5.157113 4.757596 26 C 9.130631 9.113834 2.503392 10.496156 10.483459 27 C 8.191790 7.616076 2.482233 9.478580 8.975133 28 C 10.341799 10.126521 3.772476 11.696567 11.504822 29 C 9.519694 8.796189 3.759288 10.788862 10.142707 30 C 10.525802 9.992851 4.270842 11.838978 11.358946 31 C 11.874796 11.217569 5.694314 13.172455 12.571832 32 H 2.772644 3.862543 4.307255 4.005054 4.837153 33 H 4.133958 4.466706 3.703735 5.457046 5.718561 34 H 2.949762 4.196643 4.733268 4.234164 5.198454 35 H 4.535518 3.775496 4.084258 5.551950 4.931209 36 H 3.345932 2.968976 5.333160 4.130114 3.815356 37 H 4.555381 4.599043 4.281436 5.520714 5.553129 38 H 3.972752 2.850292 4.937713 5.018912 4.162294 39 H 3.353032 1.084783 6.559019 3.870355 2.148451 40 H 2.153578 3.868303 8.682156 1.082747 3.412807 41 H 3.841539 2.165445 8.883791 3.402174 1.083646 42 H 3.320812 4.629261 7.164665 3.964302 5.131007 43 H 7.563414 8.270753 2.221476 8.917160 9.539806 44 H 5.449201 4.655150 8.151870 5.912458 5.169030 45 H 9.218280 9.471056 2.733564 10.592945 10.821126 46 H 7.459718 6.692062 2.674536 8.694949 8.030748 47 H 11.256976 11.140690 4.647617 12.623442 12.520430 48 H 9.887665 8.914773 4.628907 11.097714 10.221112 21 22 23 24 25 21 C 0.000000 22 C 6.830171 0.000000 23 C 4.719342 8.831837 0.000000 24 C 8.032396 2.531949 9.801020 0.000000 25 C 2.088223 7.664701 5.217285 8.247614 0.000000 26 C 9.008399 3.010205 11.085300 1.404502 9.287560 27 C 8.368669 3.777826 9.797875 1.403966 8.271271 28 C 10.131683 4.392874 12.201585 2.426345 10.216646 29 C 9.565490 4.954284 11.039611 2.426654 9.298436 30 C 10.393491 5.210288 12.189857 2.807024 10.229153 31 C 11.667005 6.609361 13.463413 4.230508 11.368276 32 H 4.773579 4.221181 4.867026 5.680162 5.929290 33 H 3.259187 3.776494 6.105651 4.778710 3.894796 34 H 2.648590 4.439791 5.185366 6.045025 4.134963 35 H 6.313506 4.900404 5.686815 4.865664 6.503434 36 H 5.954830 5.809864 4.299082 6.361990 6.448615 37 H 6.869625 4.713915 5.935396 5.290347 7.530644 38 H 3.741448 5.587143 5.060693 5.685021 3.226379 39 H 4.615137 7.202668 3.373265 7.385762 4.185946 40 H 4.589907 8.532286 2.162827 10.016074 5.868626 41 H 5.569944 9.384380 2.144893 9.807180 5.250741 42 H 1.081431 6.873006 4.821740 8.377744 3.149228 43 H 7.541524 1.080750 9.799695 2.938132 8.438310 44 H 3.132829 8.506808 5.760702 8.855682 1.081052 45 H 9.030047 2.702887 11.302910 2.164232 9.518058 46 H 7.834993 4.051091 8.915294 2.148021 7.649373 47 H 10.936568 5.049353 13.179948 3.409707 11.073483 48 H 9.991423 5.899619 11.217023 3.410341 9.530973 26 27 28 29 30 26 C 0.000000 27 C 2.414676 0.000000 28 C 1.383363 2.788925 0.000000 29 C 2.788723 1.384630 2.427693 0.000000 30 C 2.413543 2.413678 1.404826 1.403591 0.000000 31 C 3.714775 3.715384 2.451438 2.450786 1.423484 32 H 6.799996 6.139528 8.067890 7.517648 8.390643 33 H 5.769108 5.226807 6.914357 6.467519 7.226123 34 H 6.999750 6.629022 8.262646 7.950543 8.692778 35 H 6.239270 4.600532 7.167909 5.790456 6.983734 36 H 7.685809 6.288391 8.733508 7.526950 8.672087 37 H 6.511814 5.381522 7.575923 6.624951 7.633057 38 H 6.945368 5.483719 7.847369 6.582621 7.696170 39 H 8.748509 7.048105 9.655251 8.138488 9.391304 40 H 11.166912 10.308719 12.414107 11.645090 12.642483 41 H 11.169807 9.500518 12.117147 10.590370 11.861174 42 H 9.294945 8.856115 10.493442 10.105939 10.872311 43 H 2.893760 4.317978 4.226711 5.310344 5.280768 44 H 9.896242 8.746853 10.727192 9.672176 10.631057 45 H 1.085578 3.404259 2.130882 3.874249 3.391416 46 H 3.394090 1.084489 3.873346 2.146139 3.399833 47 H 2.146080 3.873709 1.084795 3.410147 2.159568 48 H 3.873663 2.147714 3.410198 1.084953 2.158120 31 32 33 34 35 31 C 0.000000 32 H 9.786069 0.000000 33 H 8.552437 3.310386 0.000000 34 H 10.068764 2.564600 1.776840 0.000000 35 H 8.217350 3.060260 4.288467 4.715456 0.000000 36 H 9.941935 2.495454 4.741621 4.511917 1.773162 37 H 8.924043 2.487574 4.911964 4.843055 1.770611 38 H 8.883080 4.031052 2.565090 3.493956 3.463813 39 H 10.549443 4.313148 4.500878 4.650487 3.453950 40 H 14.001407 4.537923 6.137922 4.705114 6.435029 41 H 13.011168 5.812936 6.566799 6.201031 5.483701 42 H 12.189748 4.680899 3.652686 2.543207 6.697617 43 H 6.608337 5.157931 4.581576 5.193097 5.966240 44 H 11.687648 6.871133 4.783680 5.187122 7.116641 45 H 4.580250 6.827203 5.856593 6.916608 6.735848 46 H 4.594044 5.576602 4.841208 6.206811 3.682364 47 H 2.674434 8.944549 7.747746 9.055422 8.206996 48 H 2.673189 8.049936 7.030141 8.545651 5.975289 36 37 38 39 40 36 H 0.000000 37 H 1.771076 0.000000 38 H 3.969638 4.804751 0.000000 39 H 3.122244 4.650289 2.377015 0.000000 40 H 4.942781 6.184031 5.996055 4.953022 0.000000 41 H 4.483408 6.249104 4.713612 2.499248 4.300230 42 H 6.165496 6.984305 4.552903 5.276089 4.195045 43 H 6.856957 5.697614 6.558076 8.253182 9.371751 44 H 7.140682 8.291963 3.747986 4.552865 6.652780 45 H 8.024565 6.794848 7.383315 9.217060 11.177491 46 H 5.419231 4.691910 4.685127 6.072193 9.573825 47 H 9.736468 8.525850 8.835667 10.695522 13.304263 48 H 7.746688 6.981944 6.760335 8.156714 12.008177 41 42 43 44 45 41 H 0.000000 42 H 6.043301 0.000000 43 H 10.423091 7.518693 0.000000 44 H 5.459437 4.165655 9.282302 0.000000 45 H 11.581919 9.203124 2.215764 10.200991 0.000000 46 H 8.506973 8.373648 4.799288 8.100260 4.297575 47 H 13.155560 11.256871 4.670008 11.589621 2.454589 48 H 10.563463 10.609441 6.335624 9.805407 4.959168 46 47 48 46 H 0.000000 47 H 4.958141 0.000000 48 H 2.479127 4.305455 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): 0.2935253 0.0605468 0.0593967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7451677161 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 -0.000011 -0.000330 Rot= 1.000000 -0.000038 -0.000005 0.000016 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. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1462 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 762. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982012 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000076289 -0.000003059 0.000154853 2 9 0.000011497 0.000008950 0.000038243 3 9 0.000063701 0.000005236 0.000000614 4 8 -0.000009157 -0.000064221 0.000030225 5 7 0.000129852 -0.000068151 -0.000078746 6 7 -0.000049640 0.000023213 -0.000066529 7 7 0.000087131 -0.000005385 0.000050616 8 7 -0.000145188 0.000046267 0.000047099 9 7 0.000115504 0.000036554 -0.000074938 10 6 0.000001782 0.000146787 -0.000093639 11 6 -0.000012579 -0.000112978 0.000091713 12 6 -0.000071964 -0.000029202 0.000046475 13 6 0.000010247 -0.000056925 0.000193041 14 6 -0.000019985 -0.000002764 0.000014252 15 6 -0.000013753 0.000003129 -0.000169116 16 6 -0.000035722 0.000016662 -0.000151753 17 6 -0.000104657 -0.000008590 -0.000156454 18 6 0.000056901 -0.000011434 0.000046657 19 6 0.000051608 -0.000017881 0.000063126 20 6 0.000110679 0.000049964 -0.000017351 21 6 -0.000139377 0.000101745 -0.000011814 22 6 -0.000041198 -0.000019839 -0.000041936 23 6 -0.000124089 -0.000022747 0.000010559 24 6 -0.000041849 0.000001881 0.000026331 25 6 0.000025633 -0.000073010 0.000055085 26 6 0.000011132 -0.000007505 0.000112763 27 6 0.000035726 -0.000000394 -0.000060816 28 6 0.000126887 0.000007730 0.000081993 29 6 -0.000046503 0.000007184 -0.000124596 30 6 0.000001079 0.000012186 -0.000040671 31 6 -0.000198057 -0.000061150 0.000148061 32 1 0.000016091 0.000053928 -0.000041883 33 1 -0.000015580 -0.000009862 -0.000025560 34 1 0.000058501 0.000032914 -0.000001565 35 1 0.000027218 0.000001867 -0.000037141 36 1 0.000027451 0.000007535 0.000006941 37 1 -0.000010241 0.000020536 0.000003422 38 1 0.000022937 0.000004884 0.000018171 39 1 -0.000018792 0.000009792 0.000010859 40 1 -0.000006103 0.000001494 0.000001847 41 1 -0.000005539 0.000000115 -0.000016625 42 1 0.000059877 0.000001569 -0.000024809 43 1 -0.000018954 -0.000024274 0.000001869 44 1 0.000008177 -0.000028019 0.000025473 45 1 0.000014900 0.000023681 -0.000054919 46 1 0.000024498 0.000006584 -0.000008528 47 1 -0.000030241 -0.000005870 0.000008351 48 1 -0.000016131 0.000000872 0.000010752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198057 RMS 0.000062584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144689 RMS 0.000034098 Search for a local minimum. Step number 9 out of a maximum of 270 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= -1.74D-06 DEPred=-1.79D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 9.94D-03 DXNew= 5.0454D-01 2.9825D-02 Trust test= 9.72D-01 RLast= 9.94D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00172 0.00391 0.00475 0.00684 0.00851 Eigenvalues --- 0.00991 0.01072 0.01283 0.01502 0.01656 Eigenvalues --- 0.01689 0.01761 0.01771 0.01803 0.01958 Eigenvalues --- 0.02036 0.02044 0.02119 0.02127 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02208 Eigenvalues --- 0.02213 0.02231 0.02241 0.02259 0.02261 Eigenvalues --- 0.02272 0.02334 0.02418 0.02458 0.02522 Eigenvalues --- 0.02692 0.02813 0.03891 0.04931 0.05021 Eigenvalues --- 0.05400 0.05542 0.05660 0.05686 0.05906 Eigenvalues --- 0.06733 0.07417 0.08846 0.09293 0.12756 Eigenvalues --- 0.14957 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16007 Eigenvalues --- 0.16016 0.16029 0.16142 0.16241 0.17019 Eigenvalues --- 0.17381 0.18968 0.19010 0.22006 0.22304 Eigenvalues --- 0.22420 0.22876 0.23307 0.23630 0.24095 Eigenvalues --- 0.24241 0.24444 0.24848 0.24913 0.24997 Eigenvalues --- 0.25009 0.25100 0.25533 0.26131 0.26460 Eigenvalues --- 0.27415 0.27971 0.28811 0.29373 0.29871 Eigenvalues --- 0.30430 0.32232 0.33029 0.33628 0.34315 Eigenvalues --- 0.34394 0.34526 0.34611 0.34929 0.35154 Eigenvalues --- 0.35352 0.35368 0.35402 0.35429 0.35507 Eigenvalues --- 0.35612 0.35668 0.35849 0.35902 0.36498 Eigenvalues --- 0.36841 0.39190 0.41411 0.42009 0.42227 Eigenvalues --- 0.42881 0.43302 0.44635 0.45181 0.45937 Eigenvalues --- 0.46679 0.46742 0.47060 0.47389 0.47495 Eigenvalues --- 0.48025 0.48147 0.48490 0.50150 0.51985 Eigenvalues --- 0.52803 0.53325 0.55042 0.55863 0.60051 Eigenvalues --- 0.62113 0.65321 1.23639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.33017139D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88771 -0.56304 0.39083 -0.45677 -0.21515 RFO-DIIS coefs: -0.14719 0.02684 0.05981 0.01697 Iteration 1 RMS(Cart)= 0.00713642 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31709 0.00013 -0.00013 0.00011 -0.00002 3.31707 R2 3.23244 -0.00007 0.00054 -0.00044 0.00009 3.23254 R3 2.56421 0.00004 0.00023 -0.00016 0.00007 2.56428 R4 2.54032 -0.00006 -0.00040 0.00026 -0.00015 2.54018 R5 2.66895 -0.00005 -0.00001 0.00006 0.00005 2.66899 R6 1.84064 -0.00000 -0.00001 -0.00001 -0.00003 1.84061 R7 2.57223 -0.00010 0.00018 -0.00029 -0.00010 2.57213 R8 2.73822 -0.00004 -0.00027 0.00011 -0.00015 2.73807 R9 2.54256 0.00014 0.00001 0.00011 0.00012 2.54268 R10 2.45929 0.00002 -0.00029 0.00027 -0.00002 2.45927 R11 2.60375 0.00008 -0.00026 0.00019 -0.00007 2.60368 R12 2.50939 0.00003 0.00007 0.00002 0.00009 2.50948 R13 2.50464 -0.00002 -0.00022 0.00013 -0.00009 2.50455 R14 2.56160 0.00004 -0.00017 0.00013 -0.00004 2.56156 R15 2.20988 0.00014 -0.00016 0.00016 -0.00000 2.20988 R16 2.94437 0.00005 0.00029 -0.00024 0.00005 2.94442 R17 2.92140 0.00003 0.00013 -0.00003 0.00011 2.92150 R18 2.89032 0.00005 -0.00001 0.00009 0.00008 2.89040 R19 2.88164 -0.00001 0.00005 -0.00007 -0.00002 2.88162 R20 2.83746 -0.00001 0.00010 -0.00006 0.00004 2.83750 R21 2.07104 -0.00006 0.00035 -0.00025 0.00010 2.07114 R22 2.06694 -0.00002 0.00005 -0.00008 -0.00003 2.06691 R23 2.06122 -0.00003 0.00005 -0.00009 -0.00004 2.06118 R24 2.63669 -0.00006 -0.00002 -0.00002 -0.00004 2.63665 R25 2.63885 0.00014 -0.00021 0.00025 0.00003 2.63888 R26 2.06154 0.00004 -0.00015 0.00016 0.00001 2.06155 R27 2.06551 -0.00003 0.00002 -0.00008 -0.00006 2.06546 R28 2.06393 -0.00002 0.00001 -0.00004 -0.00003 2.06390 R29 2.61742 -0.00004 -0.00010 0.00001 -0.00009 2.61733 R30 2.62907 -0.00006 0.00005 -0.00006 -0.00001 2.62906 R31 2.04994 -0.00002 0.00006 -0.00006 0.00000 2.04994 R32 2.60165 -0.00001 -0.00002 0.00002 -0.00000 2.60165 R33 2.76641 -0.00001 0.00017 -0.00011 0.00007 2.76648 R34 2.62167 0.00003 0.00015 -0.00005 0.00010 2.62176 R35 2.04610 0.00001 0.00002 -0.00000 0.00001 2.04611 R36 2.62006 0.00007 -0.00006 0.00008 0.00001 2.62007 R37 2.04779 0.00002 0.00001 0.00001 0.00002 2.04781 R38 2.04361 -0.00005 0.00017 -0.00017 -0.00000 2.04361 R39 2.04232 -0.00001 0.00004 -0.00005 -0.00002 2.04230 R40 2.65412 0.00007 -0.00020 0.00023 0.00002 2.65415 R41 2.65311 0.00008 0.00005 0.00004 0.00009 2.65320 R42 2.04289 -0.00004 0.00011 -0.00013 -0.00002 2.04288 R43 2.61418 0.00000 -0.00013 0.00008 -0.00005 2.61413 R44 2.05144 -0.00006 0.00020 -0.00022 -0.00001 2.05143 R45 2.61657 -0.00005 -0.00004 -0.00001 -0.00005 2.61652 R46 2.04939 -0.00002 -0.00001 -0.00001 -0.00001 2.04937 R47 2.65474 0.00006 -0.00006 0.00011 0.00005 2.65478 R48 2.04997 -0.00002 0.00012 -0.00010 0.00002 2.04998 R49 2.65240 0.00006 -0.00012 0.00014 0.00002 2.65242 R50 2.05026 -0.00001 0.00013 -0.00010 0.00003 2.05030 R51 2.68999 -0.00011 0.00025 -0.00028 -0.00003 2.68996 A1 1.55812 -0.00002 0.00000 -0.00002 -0.00002 1.55810 A2 1.86413 0.00000 0.00015 -0.00025 -0.00010 1.86403 A3 2.09163 -0.00001 0.00026 -0.00015 0.00011 2.09173 A4 1.91219 -0.00001 -0.00004 0.00006 0.00001 1.91221 A5 2.26730 0.00002 -0.00035 0.00014 -0.00022 2.26708 A6 1.95075 -0.00004 0.00038 -0.00034 0.00004 1.95079 A7 1.78037 -0.00004 0.00039 -0.00046 -0.00008 1.78029 A8 1.78577 -0.00012 0.00085 -0.00092 -0.00007 1.78570 A9 1.86448 -0.00002 0.00078 -0.00068 0.00010 1.86457 A10 1.89854 0.00002 -0.00017 0.00009 -0.00009 1.89846 A11 1.93297 0.00001 -0.00025 0.00033 0.00007 1.93305 A12 1.92301 -0.00002 0.00017 -0.00025 -0.00008 1.92293 A13 1.91572 -0.00001 -0.00063 0.00028 -0.00035 1.91537 A14 1.92809 0.00002 0.00013 0.00020 0.00033 1.92842 A15 1.93810 0.00002 -0.00009 0.00015 0.00006 1.93816 A16 1.95791 0.00001 0.00014 -0.00016 -0.00003 1.95788 A17 1.85003 -0.00002 -0.00026 -0.00001 -0.00027 1.84976 A18 1.93003 -0.00004 0.00003 -0.00016 -0.00012 1.92991 A19 1.90604 0.00001 0.00020 0.00000 0.00020 1.90624 A20 1.87844 0.00002 -0.00002 0.00019 0.00017 1.87861 A21 1.93269 0.00002 -0.00005 -0.00002 -0.00007 1.93262 A22 1.90020 -0.00000 0.00036 -0.00027 0.00009 1.90029 A23 1.87513 -0.00001 -0.00016 0.00018 0.00002 1.87515 A24 1.89860 -0.00002 -0.00013 -0.00006 -0.00019 1.89840 A25 1.95641 0.00001 -0.00003 0.00027 0.00025 1.95666 A26 1.89986 -0.00001 0.00002 -0.00012 -0.00010 1.89976 A27 2.14016 0.00001 0.00000 -0.00005 -0.00005 2.14011 A28 2.11310 0.00003 -0.00014 0.00018 0.00004 2.11314 A29 2.02987 -0.00003 0.00014 -0.00013 0.00001 2.02989 A30 1.92641 0.00003 -0.00075 0.00060 -0.00014 1.92627 A31 1.93241 -0.00000 0.00004 -0.00004 -0.00000 1.93241 A32 1.92727 -0.00002 0.00022 -0.00023 -0.00002 1.92726 A33 1.89483 -0.00001 0.00024 -0.00013 0.00012 1.89494 A34 1.89189 -0.00000 0.00010 -0.00011 -0.00001 1.89189 A35 1.88996 0.00001 0.00016 -0.00011 0.00006 1.89001 A36 1.98694 -0.00000 -0.00013 0.00013 0.00000 1.98695 A37 2.11185 -0.00002 0.00060 -0.00028 0.00032 2.11217 A38 2.18439 0.00002 -0.00048 0.00016 -0.00032 2.18407 A39 2.07767 -0.00003 -0.00003 -0.00006 -0.00009 2.07758 A40 2.04540 -0.00002 0.00017 -0.00010 0.00008 2.04548 A41 2.16005 0.00005 -0.00014 0.00015 0.00001 2.16006 A42 2.13359 0.00000 -0.00005 0.00003 -0.00001 2.13357 A43 2.05736 0.00001 -0.00054 0.00041 -0.00013 2.05722 A44 2.09222 -0.00001 0.00059 -0.00044 0.00015 2.09237 A45 2.00124 0.00001 -0.00009 0.00009 -0.00000 2.00124 A46 2.08189 0.00003 -0.00008 0.00012 0.00004 2.08193 A47 2.20005 -0.00004 0.00017 -0.00020 -0.00004 2.20001 A48 2.04552 -0.00001 0.00014 -0.00012 0.00002 2.04554 A49 2.11275 0.00001 0.00011 -0.00003 0.00008 2.11283 A50 2.12491 0.00000 -0.00025 0.00015 -0.00010 2.12481 A51 2.06614 -0.00000 0.00008 -0.00007 0.00001 2.06615 A52 2.12207 0.00000 0.00012 -0.00010 0.00002 2.12209 A53 2.09498 -0.00000 -0.00020 0.00017 -0.00003 2.09494 A54 1.93107 0.00006 -0.00043 0.00047 0.00004 1.93111 A55 2.13702 -0.00008 0.00005 -0.00029 -0.00025 2.13677 A56 2.21505 0.00001 0.00040 -0.00018 0.00022 2.21527 A57 1.92768 0.00005 -0.00016 0.00015 -0.00002 1.92766 A58 2.10452 -0.00004 0.00025 -0.00032 -0.00007 2.10445 A59 2.25096 -0.00000 -0.00009 0.00017 0.00008 2.25104 A60 2.06794 0.00002 -0.00002 0.00001 -0.00002 2.06793 A61 2.08404 -0.00001 0.00020 -0.00013 0.00006 2.08410 A62 2.13120 -0.00001 -0.00017 0.00013 -0.00004 2.13115 A63 2.12134 -0.00003 -0.00002 -0.00004 -0.00006 2.12128 A64 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 A65 2.06969 0.00003 0.00002 0.00001 0.00003 2.06972 A66 2.01513 0.00011 -0.00076 0.00086 0.00010 2.01523 A67 2.11563 -0.00006 0.00038 -0.00045 -0.00007 2.11556 A68 2.15239 -0.00005 0.00039 -0.00041 -0.00002 2.15236 A69 2.11168 -0.00001 0.00002 -0.00002 0.00000 2.11169 A70 2.09746 0.00002 -0.00013 0.00017 0.00004 2.09751 A71 2.07404 -0.00001 0.00011 -0.00015 -0.00005 2.07399 A72 2.11121 0.00001 -0.00024 0.00018 -0.00006 2.11116 A73 2.07335 0.00002 -0.00018 0.00022 0.00004 2.07339 A74 2.09862 -0.00003 0.00042 -0.00040 0.00002 2.09864 A75 2.09278 -0.00005 0.00019 -0.00021 -0.00002 2.09276 A76 2.09999 0.00000 0.00011 -0.00012 -0.00001 2.09998 A77 2.09041 0.00005 -0.00030 0.00034 0.00003 2.09044 A78 2.09295 -0.00005 0.00037 -0.00034 0.00003 2.09298 A79 2.10059 0.00001 -0.00002 0.00000 -0.00002 2.10057 A80 2.08965 0.00004 -0.00035 0.00034 -0.00001 2.08964 A81 2.08805 0.00009 -0.00036 0.00037 0.00001 2.08806 A82 2.09727 -0.00006 0.00008 -0.00012 -0.00004 2.09723 A83 2.09786 -0.00003 0.00028 -0.00025 0.00003 2.09789 A84 3.14160 0.00005 0.00309 -0.00156 0.00154 3.14314 A85 3.14212 -0.00001 -0.00006 -0.00020 -0.00026 3.14185 D1 0.00776 -0.00000 0.00003 -0.00009 -0.00006 0.00769 D2 -3.13040 -0.00000 0.00033 -0.00022 0.00011 -3.13029 D3 -0.00681 0.00000 0.00015 0.00011 0.00026 -0.00654 D4 -3.14026 0.00001 0.00134 -0.00021 0.00113 -3.13913 D5 -2.88227 0.00002 -0.00266 0.00082 -0.00183 -2.88411 D6 -0.80683 -0.00001 -0.00212 0.00020 -0.00192 -0.80875 D7 1.31535 0.00004 -0.00223 0.00071 -0.00152 1.31383 D8 3.00706 -0.00001 -0.00065 -0.00004 -0.00070 3.00636 D9 0.01572 -0.00002 0.00024 -0.00034 -0.00009 0.01563 D10 -1.03220 -0.00001 -0.00070 -0.00049 -0.00120 -1.03339 D11 1.05440 -0.00002 -0.00067 -0.00075 -0.00142 1.05298 D12 3.10922 -0.00004 -0.00054 -0.00094 -0.00148 3.10774 D13 1.92447 -0.00000 -0.00176 -0.00015 -0.00190 1.92256 D14 -2.27212 -0.00001 -0.00172 -0.00040 -0.00213 -2.27425 D15 -0.21730 -0.00003 -0.00159 -0.00059 -0.00219 -0.21949 D16 -0.02245 0.00002 -0.00022 0.00040 0.00018 -0.02227 D17 3.12898 0.00001 -0.00180 0.00097 -0.00083 3.12814 D18 -2.99396 0.00001 0.00072 0.00010 0.00082 -2.99313 D19 0.15747 0.00001 -0.00086 0.00067 -0.00019 0.15727 D20 -0.00632 -0.00000 -0.00021 0.00005 -0.00016 -0.00648 D21 3.13167 -0.00000 -0.00051 0.00018 -0.00034 3.13133 D22 0.00090 0.00000 0.00033 0.00005 0.00038 0.00128 D23 3.13970 0.00001 -0.00048 0.00039 -0.00009 3.13960 D24 -0.00453 0.00001 -0.00019 0.00016 -0.00002 -0.00455 D25 3.12862 0.00001 -0.00031 0.00028 -0.00003 3.12859 D26 0.01811 -0.00001 0.00011 -0.00029 -0.00018 0.01793 D27 -3.13386 -0.00001 0.00177 -0.00089 0.00089 -3.13297 D28 -0.00827 0.00000 0.00006 0.00007 0.00013 -0.00815 D29 -3.14122 0.00000 0.00018 -0.00005 0.00014 -3.14108 D30 -0.95187 0.00001 -0.00036 -0.00003 -0.00039 -0.95226 D31 1.21772 -0.00002 -0.00028 -0.00025 -0.00052 1.21720 D32 -3.01995 -0.00000 -0.00039 -0.00011 -0.00050 -3.02045 D33 -3.01134 0.00001 -0.00069 0.00039 -0.00030 -3.01164 D34 -0.84175 -0.00002 -0.00061 0.00017 -0.00044 -0.84219 D35 1.20376 -0.00000 -0.00072 0.00031 -0.00041 1.20335 D36 1.14481 0.00001 -0.00055 0.00012 -0.00043 1.14438 D37 -2.96878 -0.00002 -0.00047 -0.00010 -0.00057 -2.96935 D38 -0.92327 -0.00000 -0.00059 0.00004 -0.00055 -0.92381 D39 1.28011 0.00002 0.00130 0.00018 0.00149 1.28159 D40 -0.80746 0.00003 0.00098 0.00056 0.00154 -0.80592 D41 -2.90929 0.00004 0.00105 0.00059 0.00164 -2.90765 D42 -2.96471 -0.00000 0.00224 -0.00072 0.00151 -2.96320 D43 1.23091 0.00000 0.00191 -0.00034 0.00156 1.23247 D44 -0.87092 0.00001 0.00198 -0.00032 0.00166 -0.86926 D45 -0.84504 -0.00002 0.00165 -0.00040 0.00124 -0.84380 D46 -2.93260 -0.00002 0.00132 -0.00002 0.00130 -2.93131 D47 1.24875 -0.00000 0.00139 0.00000 0.00139 1.25015 D48 -3.05580 -0.00002 0.00187 -0.00047 0.00140 -3.05440 D49 0.07408 -0.00001 0.00236 -0.00026 0.00210 0.07618 D50 1.17289 0.00000 0.00146 -0.00001 0.00145 1.17434 D51 -1.98041 0.00001 0.00195 0.00020 0.00215 -1.97827 D52 -0.95110 0.00003 0.00158 -0.00002 0.00156 -0.94954 D53 2.17878 0.00003 0.00207 0.00019 0.00226 2.18104 D54 1.11529 0.00001 -0.00067 0.00003 -0.00065 1.11464 D55 -0.98327 0.00000 -0.00051 -0.00018 -0.00070 -0.98397 D56 -3.07631 0.00001 -0.00088 0.00012 -0.00076 -3.07707 D57 -1.07003 0.00001 -0.00081 0.00025 -0.00057 -1.07060 D58 3.11459 0.00000 -0.00065 0.00004 -0.00062 3.11397 D59 1.02156 0.00001 -0.00102 0.00034 -0.00068 1.02088 D60 -3.13394 -0.00000 -0.00092 0.00010 -0.00082 -3.13476 D61 1.05069 -0.00001 -0.00076 -0.00011 -0.00087 1.04981 D62 -1.04235 -0.00000 -0.00113 0.00020 -0.00093 -1.04328 D63 1.77707 -0.00000 -0.00382 0.00090 -0.00292 1.77415 D64 -1.36068 -0.00000 -0.00349 0.00076 -0.00273 -1.36341 D65 -2.33205 0.00001 -0.00381 0.00086 -0.00295 -2.33500 D66 0.81339 0.00001 -0.00348 0.00072 -0.00276 0.81063 D67 -0.25138 0.00001 -0.00356 0.00089 -0.00268 -0.25406 D68 2.89405 0.00001 -0.00323 0.00075 -0.00249 2.89157 D69 -0.00175 0.00002 0.00007 0.00050 0.00057 -0.00118 D70 3.12700 0.00001 0.00004 0.00040 0.00044 3.12744 D71 -3.13215 0.00001 -0.00039 0.00029 -0.00010 -3.13225 D72 -0.00340 0.00001 -0.00043 0.00020 -0.00023 -0.00364 D73 -3.12978 -0.00001 -0.00040 -0.00013 -0.00052 -3.13030 D74 0.01807 -0.00001 -0.00049 -0.00013 -0.00063 0.01744 D75 0.00081 -0.00000 0.00007 0.00007 0.00014 0.00094 D76 -3.13453 -0.00000 -0.00003 0.00007 0.00003 -3.13449 D77 3.13273 -0.00001 0.00037 -0.00031 0.00006 3.13279 D78 -0.00692 -0.00000 0.00025 -0.00023 0.00001 -0.00690 D79 0.00376 -0.00000 0.00041 -0.00022 0.00019 0.00395 D80 -3.13588 0.00000 0.00029 -0.00014 0.00014 -3.13574 D81 0.00121 -0.00000 0.00030 -0.00031 -0.00001 0.00120 D82 -3.14056 0.00000 -0.00020 0.00019 -0.00001 -3.14057 D83 3.13643 -0.00000 0.00039 -0.00030 0.00009 3.13652 D84 -0.00535 0.00001 -0.00011 0.00020 0.00009 -0.00525 D85 0.00495 -0.00000 -0.00030 -0.00012 -0.00042 0.00453 D86 3.13753 -0.00001 -0.00162 0.00024 -0.00138 3.13615 D87 -3.13363 -0.00001 0.00057 -0.00048 0.00009 -3.13354 D88 -0.00105 -0.00001 -0.00075 -0.00013 -0.00088 -0.00192 D89 -3.11866 -0.00003 -0.00778 -0.00110 -0.00889 -3.12755 D90 0.02245 -0.00003 -0.00771 -0.00113 -0.00884 0.01361 D91 0.01978 -0.00003 -0.00869 -0.00072 -0.00941 0.01037 D92 -3.12229 -0.00003 -0.00862 -0.00075 -0.00937 -3.13166 D93 3.14148 -0.00001 0.00023 -0.00030 -0.00007 3.14141 D94 -0.00151 -0.00000 -0.00001 -0.00004 -0.00005 -0.00157 D95 -0.00208 -0.00001 0.00036 -0.00037 -0.00002 -0.00209 D96 3.13812 -0.00001 0.00011 -0.00012 -0.00000 3.13811 D97 3.13933 0.00001 -0.00057 0.00055 -0.00002 3.13931 D98 -0.00086 0.00001 -0.00033 0.00029 -0.00003 -0.00089 D99 -0.00209 0.00000 -0.00008 0.00006 -0.00002 -0.00211 D100 3.14092 -0.00000 0.00017 -0.00020 -0.00003 3.14088 D101 3.14136 -0.00000 -0.00044 -0.00002 -0.00046 3.14090 D102 0.00183 -0.00001 -0.00101 -0.00022 -0.00123 0.00060 D103 0.00024 -0.00000 -0.00052 0.00001 -0.00051 -0.00027 D104 -3.13930 -0.00001 -0.00108 -0.00019 -0.00127 -3.14056 D105 -3.14089 0.00000 0.00037 0.00004 0.00041 -3.14048 D106 0.00110 0.00000 0.00038 -0.00008 0.00030 0.00140 D107 0.00024 0.00000 0.00044 0.00001 0.00045 0.00069 D108 -3.14096 0.00000 0.00045 -0.00011 0.00035 -3.14061 D109 -0.00056 0.00000 0.00024 -0.00003 0.00021 -0.00035 D110 -3.14091 -0.00000 -0.00004 -0.00009 -0.00013 -3.14105 D111 3.13900 0.00001 0.00080 0.00017 0.00097 3.13997 D112 -0.00135 0.00000 0.00051 0.00011 0.00062 -0.00073 D113 -0.00040 -0.00000 -0.00009 -0.00002 -0.00010 -0.00050 D114 3.14130 -0.00000 -0.00019 0.00001 -0.00018 3.14112 D115 3.14080 0.00000 -0.00010 0.00010 0.00000 3.14080 D116 -0.00068 0.00000 -0.00020 0.00013 -0.00007 -0.00076 D117 0.00040 0.00000 0.00012 0.00002 0.00015 0.00055 D118 -3.14062 0.00000 -0.00007 0.00004 -0.00003 -3.14065 D119 3.14076 0.00000 0.00041 0.00008 0.00049 3.14125 D120 -0.00026 0.00000 0.00021 0.00010 0.00031 0.00005 D121 0.00007 -0.00000 -0.00020 -0.00000 -0.00020 -0.00013 D122 3.14109 -0.00000 -0.00001 -0.00001 -0.00002 3.14107 D123 3.14156 -0.00000 -0.00010 -0.00003 -0.00012 3.14143 D124 -0.00061 -0.00000 0.00009 -0.00004 0.00005 -0.00055 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.047611 0.000006 NO RMS Displacement 0.007137 0.000004 NO Predicted change in Energy=-1.026712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761970 -1.437571 2.595073 2 9 0 -3.563186 -1.047248 1.718198 3 9 0 -6.944422 -1.000305 -1.527901 4 8 0 -0.807196 0.401651 -1.192100 5 7 0 -2.264046 1.998046 0.866384 6 7 0 1.602645 -1.021923 0.198802 7 7 0 -2.041713 2.789814 -0.218190 8 7 0 -3.946066 3.410469 0.848118 9 7 0 8.796645 0.574980 -1.741973 10 6 0 -1.524160 -0.143439 -0.104153 11 6 0 -0.840478 -1.496980 0.253968 12 6 0 -1.432740 0.832801 1.091127 13 6 0 -2.985122 -0.387533 -0.485568 14 6 0 -0.756119 -2.407658 -0.966206 15 6 0 0.518551 -1.302146 0.862000 16 6 0 -3.939269 -0.825564 0.433383 17 6 0 -3.436522 -0.166427 -1.788404 18 6 0 2.691854 -0.889945 1.032208 19 6 0 -5.270954 -1.038557 0.117857 20 6 0 -4.762332 -0.367825 -2.158828 21 6 0 -3.405228 2.373818 1.472143 22 6 0 2.419055 -1.078708 2.368375 23 6 0 -5.657794 -0.801594 -1.193257 24 6 0 4.000653 -0.576622 0.455977 25 6 0 -3.079780 3.616815 -0.173843 26 6 0 5.145426 -0.448016 1.259477 27 6 0 4.129678 -0.398340 -0.930681 28 6 0 6.376838 -0.152448 0.702801 29 6 0 5.356852 -0.102729 -1.499706 30 6 0 6.493692 0.023004 -0.686144 31 6 0 7.758383 0.326145 -1.264869 32 1 0 -1.478814 -1.966484 1.011140 33 1 0 -0.393727 1.155614 1.203219 34 1 0 -1.761093 0.371947 2.023589 35 1 0 -0.118446 -1.960688 -1.730215 36 1 0 -1.748060 -2.573638 -1.394152 37 1 0 -0.335434 -3.376962 -0.689977 38 1 0 -1.072121 1.336182 -1.263955 39 1 0 -2.714274 0.168174 -2.525395 40 1 0 -5.975944 -1.374215 0.867977 41 1 0 -5.100924 -0.193777 -3.173408 42 1 0 -3.786539 1.873899 2.352014 43 1 0 3.092549 -1.034925 3.212466 44 1 0 -3.203324 4.400676 -0.907979 45 1 0 5.075385 -0.581520 2.334528 46 1 0 3.247767 -0.495959 -1.554223 47 1 0 7.254089 -0.056092 1.333631 48 1 0 5.445396 0.032621 -2.572553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430377 0.000000 3 F 8.750920 4.687443 0.000000 4 O 4.493072 4.261998 6.304268 0.000000 5 N 4.893731 3.418649 6.052159 2.984669 0.000000 6 N 2.573249 5.384702 8.719766 3.125460 4.951482 7 N 5.800506 4.559333 6.333790 2.859346 1.361113 8 N 6.980039 4.557946 5.838710 4.802914 2.196466 9 N 9.349669 12.937149 15.821142 9.621131 11.452839 10 C 3.766562 2.880184 5.669261 1.412370 2.464818 11 C 2.837630 3.123999 6.378078 2.386842 3.823193 12 C 3.497598 2.909743 6.371674 2.406308 1.448922 13 C 4.963227 2.371912 4.139807 2.421851 2.835262 14 C 3.991036 4.115382 6.371125 2.818838 5.004244 15 C 1.755316 4.178352 7.842111 2.979908 4.316727 16 C 5.210481 1.356957 3.592786 3.736059 3.311590 17 C 6.201452 3.617754 3.615049 2.755294 3.620433 18 C 2.543008 6.294510 9.971167 4.342708 5.738374 19 C 6.533910 2.340435 2.347441 4.869838 4.338518 20 C 7.366264 4.114717 2.357884 4.143641 4.581559 21 C 5.757881 3.433538 5.736799 4.211580 1.345527 22 C 1.710585 6.017551 10.142081 5.027637 5.801192 23 C 7.481262 3.595038 1.344204 4.997610 4.857739 24 C 3.975680 7.682861 11.131484 5.175769 6.785559 25 C 6.926237 5.056380 6.171444 4.066789 2.089954 26 C 4.688040 8.741249 12.419297 6.493525 7.812683 27 C 4.985218 8.161973 11.106517 5.008098 7.060582 28 C 6.062918 10.031739 13.533324 7.450370 8.905968 29 C 6.297774 9.529644 12.334009 6.192294 8.251650 30 C 6.764044 10.395532 13.503282 7.328186 9.110933 31 C 8.182886 11.788249 14.764861 8.566220 10.382031 32 H 2.794586 2.385274 6.103532 3.303544 4.044137 33 H 3.161882 3.894004 7.417453 2.544989 2.078760 34 H 3.157024 2.314069 6.431412 3.354320 2.058223 35 H 4.444873 4.959048 6.896174 2.518846 5.197836 36 H 4.848176 3.912962 5.430971 3.127043 5.126067 37 H 3.969519 4.652447 7.073143 3.840911 5.918827 38 H 5.094084 4.558441 6.325564 0.974011 2.529248 39 H 6.393893 4.495106 4.500499 2.338618 3.880116 40 H 6.956031 2.578989 2.611129 5.840683 5.015011 41 H 8.318408 5.198159 2.599358 4.766153 5.401100 42 H 5.631505 2.997450 5.769490 4.858472 2.130844 43 H 2.444360 6.821422 11.100138 6.055738 6.587574 44 H 7.879090 6.058562 6.599296 4.670585 3.131012 45 H 4.405253 8.673043 12.632082 6.928815 7.916872 46 H 4.927724 7.576393 10.204694 4.168879 6.516094 47 H 6.756280 10.869394 14.514738 8.460092 9.748472 48 H 7.127432 10.036494 12.476611 6.413792 8.667449 6 7 8 9 10 6 N 0.000000 7 N 5.290044 0.000000 8 N 7.131332 2.269093 0.000000 9 N 7.620390 11.166799 13.308841 0.000000 10 C 3.261966 2.980744 4.404851 10.474616 0.000000 11 C 2.489492 4.476885 5.837871 10.057382 1.558122 12 C 3.667397 2.432089 3.608356 10.617591 1.545993 13 C 4.681711 3.325214 4.138472 11.887599 1.529532 14 C 2.973427 5.406107 6.878817 10.037591 2.541596 15 C 1.301390 4.946301 6.491667 8.878689 2.539433 16 C 5.550351 4.134758 4.256292 12.996045 2.566514 17 C 5.483982 3.626352 4.472703 12.255701 2.548403 18 C 1.377811 6.124604 7.911348 6.863713 4.429827 19 C 6.874096 5.019696 4.699196 14.281450 3.858626 20 C 6.819032 4.597666 4.897297 13.598107 3.841588 21 C 6.183142 2.211210 1.325352 12.745668 3.515637 22 C 2.318792 6.446257 7.935909 7.765520 4.747322 23 C 7.395968 5.188932 4.983844 14.530205 4.325072 24 C 2.452524 6.949646 8.899495 5.399880 5.570004 25 C 6.601656 1.327961 1.355520 12.359663 4.069929 26 C 3.742419 8.020100 9.884955 4.835972 6.814369 27 C 2.837337 6.982696 9.104328 4.835920 5.719616 28 C 4.878824 8.965329 10.921439 3.515898 7.942105 29 C 4.221838 8.046605 10.217589 3.514279 7.021222 30 C 5.079108 8.984840 11.082302 2.592884 8.040669 31 C 6.469368 10.159088 12.287061 1.169417 9.366609 32 H 3.323775 4.944743 5.918237 10.937263 2.137623 33 H 3.120260 2.721557 4.222508 9.668207 2.162091 34 H 4.072770 3.309139 3.922811 11.211000 2.202056 35 H 2.750370 5.343449 7.081511 9.268689 2.814694 36 H 4.021510 5.498704 6.757850 11.010249 2.760452 37 H 3.176836 6.415848 7.840384 10.005968 3.494558 38 H 3.854178 2.036364 4.125903 9.909615 1.933587 39 H 5.241504 3.556477 4.838427 11.544717 2.715858 40 H 7.616227 5.830701 5.197500 15.127478 4.719982 41 H 7.549534 5.195565 5.522405 13.992227 4.713396 42 H 6.485786 3.238714 2.155968 13.296031 3.901381 43 H 3.361868 7.263517 8.654118 7.724958 5.754017 44 H 7.329863 2.102386 2.148500 12.622629 4.910673 45 H 4.100635 8.278607 9.976571 5.639426 7.049331 46 H 2.460927 6.368664 8.531274 5.654397 4.999826 47 H 5.844612 9.844758 11.734404 3.498153 8.895645 48 H 4.853782 8.318770 10.550374 3.494980 7.395857 11 12 13 14 15 11 C 0.000000 12 C 2.545484 0.000000 13 C 2.525328 2.526870 0.000000 14 C 1.524885 3.897564 3.046370 0.000000 15 C 1.501541 2.901385 3.863700 2.487826 0.000000 16 C 3.175767 3.076603 1.395256 3.820251 4.503666 17 C 3.561052 3.647642 1.396435 3.589385 4.894599 18 C 3.667632 4.470302 5.897807 4.264462 2.218587 19 C 4.456209 4.379626 2.452139 4.840802 5.843081 20 C 4.741045 4.805194 2.441037 4.651130 6.155167 21 C 4.800517 2.531919 3.410891 5.985468 5.411194 22 C 3.907714 4.485705 6.150434 4.792418 2.435365 23 C 5.077849 5.073533 2.795612 5.163081 6.528543 24 C 4.931979 5.649039 7.051476 5.291708 3.579982 25 C 5.598964 3.473273 4.017579 6.505499 6.182001 26 C 6.159742 6.703812 8.315927 6.604703 4.721811 27 C 5.226170 6.045155 7.128718 5.282957 4.131684 28 C 7.355194 7.881054 9.440010 7.664896 5.972159 29 C 6.589857 7.327086 8.408218 6.554825 5.515924 30 C 7.548789 8.163503 9.489820 7.651556 6.313088 31 C 8.920261 9.501797 10.795348 8.947604 7.719460 32 H 1.096001 2.800807 2.646164 2.151004 2.110227 33 H 2.852528 1.093764 3.456679 4.187438 2.643722 34 H 2.733493 1.090729 2.893255 4.204171 3.057557 35 H 2.161790 4.182214 3.498827 1.090925 2.749367 36 H 2.167763 4.228459 2.671124 1.092993 3.441575 37 H 2.163431 4.700906 3.999915 1.092167 2.728147 38 H 3.222508 2.435128 2.690103 3.768932 3.743087 39 H 3.742820 3.894006 2.131446 3.591705 4.907895 40 H 5.173499 5.055831 3.427921 5.628393 6.494898 41 H 5.621089 5.718014 3.426170 5.352601 7.006532 42 H 4.944077 2.866024 3.715941 6.206912 5.553486 43 H 4.943168 5.335421 7.143714 5.844480 3.495935 44 H 6.458754 4.456582 4.811755 7.235027 7.036147 45 H 6.337526 6.775104 8.541800 6.945219 4.842765 46 H 4.580976 5.538106 6.324767 4.475652 3.733188 47 H 8.292397 8.735556 10.404844 8.659246 6.866044 48 H 7.059824 7.834002 8.695152 6.855224 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371403 0.000000 18 C 6.658418 6.785007 0.000000 19 C 1.385030 2.785603 8.016511 0.000000 20 C 2.757991 1.391240 8.125283 2.427318 0.000000 21 C 3.405916 4.133399 6.929654 4.118170 4.747871 22 C 6.651057 7.238704 1.376733 8.012657 8.518993 23 C 2.366402 2.385726 8.641593 1.387378 1.386483 24 C 7.943856 7.779272 1.463956 9.289263 9.147169 25 C 4.565323 4.128800 7.421402 5.153525 4.759044 26 C 9.129987 9.111460 2.503391 10.495380 10.481169 27 C 8.194577 7.618192 2.482327 9.480569 8.976476 28 C 10.341554 10.124639 3.772468 11.696085 11.502888 29 C 9.522457 8.798342 3.759323 10.790855 10.144092 30 C 10.527111 9.992997 4.270852 11.839773 11.358680 31 C 11.876260 11.217959 5.694308 13.173381 12.571756 32 H 2.772966 3.861382 4.307419 4.004913 4.835897 33 H 4.133833 4.467236 3.705991 5.457081 5.719172 34 H 2.950803 4.198595 4.733281 4.235618 5.200703 35 H 4.535234 3.772583 4.083535 5.551039 4.928144 36 H 3.346199 2.966649 5.332437 4.129580 3.812634 37 H 4.556227 4.596827 4.279679 5.520878 5.550663 38 H 3.971730 2.850135 4.939182 5.017867 4.161982 39 H 3.352983 1.084783 6.557619 3.870348 2.148537 40 H 2.153587 3.868305 8.682869 1.082755 3.412803 41 H 3.841554 2.165460 8.882525 3.402204 1.083656 42 H 3.315354 4.629093 7.165913 3.959462 5.130808 43 H 7.563967 8.269931 2.221509 8.917668 9.539129 44 H 5.445590 4.657034 8.155252 5.908696 5.170467 45 H 9.216176 9.466965 2.733565 10.590998 10.817421 46 H 7.464094 6.696502 2.674675 8.698211 8.033907 47 H 11.255834 11.137703 4.647596 12.622205 12.517541 48 H 9.891616 8.918686 4.628976 11.100716 10.223954 21 22 23 24 25 21 C 0.000000 22 C 6.829746 0.000000 23 C 4.718225 8.831619 0.000000 24 C 8.036464 2.531958 9.800826 0.000000 25 C 2.088116 7.664724 5.216100 8.253128 0.000000 26 C 9.006756 3.010071 11.083794 1.404514 9.286080 27 C 8.380527 3.777950 9.799294 1.404013 8.286771 28 C 10.132261 4.392738 12.200361 2.426335 10.217802 29 C 9.578059 4.954316 11.041049 2.426633 9.315025 30 C 10.400631 5.210233 12.189985 2.806997 10.238618 31 C 11.675204 6.609274 13.463682 4.230465 11.379131 32 H 4.770934 4.221803 4.866231 5.680183 5.927943 33 H 3.259674 3.776443 6.106076 4.782216 3.894701 34 H 2.648539 4.438121 5.187444 6.046066 4.134829 35 H 6.312366 4.900535 5.684734 4.864365 6.503871 36 H 5.953081 5.810015 4.297269 6.360719 6.448593 37 H 6.868032 4.714096 5.934082 5.287415 7.530654 38 H 3.742500 5.586934 5.059989 5.687708 3.228053 39 H 4.617639 7.201025 3.373330 7.384682 4.190050 40 H 4.584905 8.533143 2.162822 10.016905 5.863748 41 H 5.572169 9.383205 2.144888 9.806003 5.253858 42 H 1.081430 6.872230 4.819627 8.380953 3.149162 43 H 7.541177 1.080741 9.799660 2.938185 8.438212 44 H 3.132714 8.507014 5.759290 8.861781 1.081044 45 H 9.022113 2.702671 11.300214 2.164262 9.509188 46 H 7.852187 4.051313 8.918112 2.148079 7.671911 47 H 10.933649 5.049158 13.177923 3.409703 11.070302 48 H 10.008712 5.899708 11.219590 3.410344 9.553999 26 27 28 29 30 26 C 0.000000 27 C 2.414747 0.000000 28 C 1.383338 2.788988 0.000000 29 C 2.788730 1.384605 2.427732 0.000000 30 C 2.413529 2.413688 1.404851 1.403601 0.000000 31 C 3.714726 3.715381 2.451416 2.450802 1.423468 32 H 6.800586 6.138805 8.068276 7.516932 8.390452 33 H 5.766890 5.237318 6.913899 6.477530 7.231116 34 H 6.996872 6.634926 8.261077 7.956386 8.695165 35 H 6.239774 4.596384 7.167846 5.786539 6.981796 36 H 7.686362 6.284468 8.733461 7.523052 8.670080 37 H 6.512981 5.372834 7.575745 6.616523 7.628679 38 H 6.943268 5.493483 7.846728 6.592249 7.700638 39 H 8.745274 7.050087 9.652583 8.140547 9.390982 40 H 11.166736 10.310728 12.414154 11.647097 12.643549 41 H 11.167040 9.501351 12.114690 10.591253 11.860379 42 H 9.293273 8.865983 10.493819 10.116542 10.878390 43 H 2.893602 4.318165 4.226552 5.310426 5.280734 44 H 9.894914 8.763789 10.728703 9.690584 10.641679 45 H 1.085570 3.404336 2.130825 3.874250 3.391387 46 H 3.394159 1.084482 3.873402 2.146123 3.399839 47 H 2.146058 3.873782 1.084804 3.410203 2.159619 48 H 3.873686 2.147692 3.410246 1.084970 2.158136 31 32 33 34 35 31 C 0.000000 32 H 9.785815 0.000000 33 H 8.557826 3.310862 0.000000 34 H 10.071568 2.563786 1.776747 0.000000 35 H 8.215265 3.060337 4.288607 4.714925 0.000000 36 H 9.939714 2.495307 4.742138 4.511940 1.773214 37 H 8.919269 2.488085 4.912416 4.842548 1.770596 38 H 8.888080 4.031013 2.565107 3.494622 3.463560 39 H 10.549427 4.311636 4.501392 4.652239 3.450027 40 H 14.002571 4.538222 6.137880 4.706325 6.434659 41 H 13.010557 5.811421 6.567604 6.203490 5.479951 42 H 12.196828 4.676760 3.653332 2.542863 6.695040 43 H 6.608256 5.158585 4.581447 5.191393 5.966374 44 H 11.699923 6.870057 4.783453 5.186981 7.117549 45 H 4.580174 6.828397 5.848819 6.909647 6.737961 46 H 4.594043 5.575312 4.857124 6.216324 3.675295 47 H 2.674439 8.945233 7.744310 9.051672 8.207857 48 H 2.673219 8.048848 7.043645 8.554131 5.969853 36 37 38 39 40 36 H 0.000000 37 H 1.771074 0.000000 38 H 3.969955 4.804778 0.000000 39 H 3.119425 4.647109 2.377423 0.000000 40 H 4.942757 6.184947 5.994904 4.953023 0.000000 41 H 4.480088 6.245798 4.713601 2.499406 4.300220 42 H 6.161960 6.981073 4.553289 5.277155 4.188807 43 H 6.857118 5.697830 6.557818 8.251647 9.372796 44 H 7.141094 8.292405 3.749649 4.557333 6.647617 45 H 8.026892 6.799933 7.376889 9.211931 11.176359 46 H 5.413009 4.678293 4.701322 6.077020 9.576807 47 H 9.737429 8.527838 8.832421 10.691615 13.303686 48 H 7.741255 6.970461 6.774196 8.160932 12.010972 41 42 43 44 45 41 H 0.000000 42 H 6.044268 0.000000 43 H 10.422088 7.518211 0.000000 44 H 5.462788 4.165609 9.282341 0.000000 45 H 11.577779 9.195819 2.215399 10.191818 0.000000 46 H 8.509625 8.387871 4.799573 8.124730 4.297661 47 H 13.152137 11.254219 4.669749 11.586418 2.454510 48 H 10.565848 10.624043 6.335770 9.831128 4.959185 46 47 48 46 H 0.000000 47 H 4.958205 0.000000 48 H 2.479106 4.305521 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): 0.2936560 0.0605039 0.0594008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7435237852 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000102 -0.000008 0.000088 Rot= 1.000000 -0.000081 -0.000013 0.000054 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2753 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1462 487. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982121 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000100341 -0.000028885 0.000148929 2 9 -0.000007343 0.000009848 0.000028230 3 9 0.000017840 0.000000792 -0.000015760 4 8 -0.000055617 -0.000042349 0.000032411 5 7 0.000095122 -0.000025931 -0.000023615 6 7 -0.000038750 0.000024244 -0.000075679 7 7 0.000056012 -0.000005999 0.000018339 8 7 -0.000133060 0.000069105 0.000056086 9 7 0.000149522 0.000025723 -0.000022018 10 6 -0.000025551 0.000116266 -0.000071695 11 6 -0.000009729 -0.000104260 0.000117582 12 6 -0.000062775 -0.000041995 0.000014174 13 6 0.000039066 -0.000043833 0.000178337 14 6 -0.000013120 0.000013386 0.000033847 15 6 -0.000031072 0.000008473 -0.000188923 16 6 -0.000007069 0.000020141 -0.000132544 17 6 -0.000082171 0.000007195 -0.000125745 18 6 0.000096438 -0.000013531 0.000052076 19 6 0.000001362 -0.000022059 0.000031274 20 6 0.000098631 0.000052099 -0.000028024 21 6 -0.000127405 0.000007441 -0.000027121 22 6 -0.000073455 -0.000003236 -0.000040704 23 6 -0.000053943 -0.000023124 0.000058735 24 6 -0.000058633 -0.000004738 0.000016768 25 6 0.000064389 -0.000065005 0.000015557 26 6 -0.000006534 -0.000011294 0.000109989 27 6 0.000029534 -0.000001061 0.000002285 28 6 0.000126565 0.000011337 0.000054129 29 6 -0.000017847 0.000013148 -0.000157130 30 6 0.000030502 -0.000001610 0.000050910 31 6 -0.000253219 -0.000035188 0.000020148 32 1 0.000039749 0.000050068 -0.000053434 33 1 -0.000014070 0.000000639 -0.000026729 34 1 0.000054833 0.000024749 -0.000003325 35 1 0.000022565 -0.000006816 -0.000040612 36 1 0.000019972 0.000005313 -0.000002619 37 1 -0.000008795 0.000011840 0.000003335 38 1 0.000041860 0.000000143 0.000030173 39 1 -0.000026441 0.000007663 -0.000003877 40 1 0.000001323 0.000001867 0.000002698 41 1 -0.000000735 0.000000390 -0.000011637 42 1 0.000056815 0.000019542 -0.000008477 43 1 -0.000021349 -0.000019410 0.000002800 44 1 0.000006277 -0.000020923 0.000021004 45 1 0.000011004 0.000019150 -0.000049773 46 1 0.000017300 0.000006117 -0.000014542 47 1 -0.000034338 -0.000006253 0.000003235 48 1 -0.000013999 0.000000816 0.000020934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253219 RMS 0.000058988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147332 RMS 0.000031735 Search for a local minimum. Step number 10 out of a maximum of 270 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= -1.09D-06 DEPred=-1.03D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5235D-02 Trust test= 1.06D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00390 0.00472 0.00694 0.00865 Eigenvalues --- 0.00991 0.01049 0.01286 0.01499 0.01668 Eigenvalues --- 0.01713 0.01766 0.01798 0.01803 0.01961 Eigenvalues --- 0.02034 0.02044 0.02118 0.02126 0.02137 Eigenvalues --- 0.02160 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02233 0.02242 0.02259 0.02262 Eigenvalues --- 0.02272 0.02336 0.02423 0.02460 0.02567 Eigenvalues --- 0.02739 0.02809 0.03901 0.04921 0.05024 Eigenvalues --- 0.05402 0.05642 0.05675 0.05727 0.05924 Eigenvalues --- 0.06705 0.07474 0.08955 0.09293 0.12753 Eigenvalues --- 0.14984 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16022 0.16053 0.16133 0.16237 0.16991 Eigenvalues --- 0.17356 0.18924 0.19081 0.22011 0.22311 Eigenvalues --- 0.22439 0.22865 0.23318 0.23671 0.24175 Eigenvalues --- 0.24241 0.24464 0.24874 0.24992 0.24999 Eigenvalues --- 0.25082 0.25234 0.25503 0.26128 0.27420 Eigenvalues --- 0.27648 0.28303 0.28863 0.29469 0.30028 Eigenvalues --- 0.31492 0.32219 0.32921 0.33838 0.34335 Eigenvalues --- 0.34473 0.34541 0.34636 0.34982 0.35169 Eigenvalues --- 0.35342 0.35374 0.35414 0.35494 0.35546 Eigenvalues --- 0.35628 0.35671 0.35858 0.35908 0.36499 Eigenvalues --- 0.37198 0.39093 0.41423 0.41995 0.42251 Eigenvalues --- 0.42925 0.43397 0.44677 0.45357 0.45968 Eigenvalues --- 0.46662 0.46769 0.47062 0.47430 0.47516 Eigenvalues --- 0.48011 0.48118 0.49064 0.50098 0.52047 Eigenvalues --- 0.52734 0.53340 0.55243 0.55853 0.59886 Eigenvalues --- 0.61762 0.65035 1.23748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37293591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13867 0.62417 -0.49834 -0.03677 -0.24405 RFO-DIIS coefs: -0.07003 0.00806 0.01706 0.04038 0.02085 Iteration 1 RMS(Cart)= 0.00449652 RMS(Int)= 0.00000814 Iteration 2 RMS(Cart)= 0.00001347 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 3.31707 0.00013 0.00013 0.00002 0.00014 3.31721 R2 3.23254 -0.00009 0.00034 -0.00034 -0.00000 3.23253 R3 2.56428 0.00002 0.00022 -0.00015 0.00007 2.56435 R4 2.54018 -0.00001 -0.00037 0.00025 -0.00012 2.54006 R5 2.66899 -0.00007 -0.00012 0.00010 -0.00002 2.66897 R6 1.84061 -0.00002 -0.00002 -0.00000 -0.00003 1.84059 R7 2.57213 -0.00007 0.00007 -0.00014 -0.00007 2.57206 R8 2.73807 -0.00003 -0.00030 0.00016 -0.00015 2.73792 R9 2.54268 0.00010 0.00012 0.00000 0.00012 2.54280 R10 2.45927 0.00004 -0.00023 0.00022 -0.00001 2.45926 R11 2.60368 0.00009 -0.00011 0.00014 0.00002 2.60371 R12 2.50948 -0.00000 0.00006 -0.00001 0.00005 2.50953 R13 2.50455 0.00002 -0.00021 0.00017 -0.00004 2.50451 R14 2.56156 0.00007 -0.00007 0.00010 0.00002 2.56158 R15 2.20988 0.00015 -0.00008 0.00011 0.00003 2.20991 R16 2.94442 0.00007 0.00035 -0.00018 0.00017 2.94460 R17 2.92150 -0.00001 0.00011 -0.00007 0.00005 2.92155 R18 2.89040 0.00002 0.00020 -0.00012 0.00009 2.89048 R19 2.88162 -0.00002 0.00007 -0.00008 -0.00000 2.88161 R20 2.83750 -0.00002 0.00005 -0.00003 0.00002 2.83752 R21 2.07114 -0.00008 0.00016 -0.00017 -0.00000 2.07114 R22 2.06691 -0.00002 0.00003 -0.00005 -0.00003 2.06689 R23 2.06118 -0.00003 -0.00003 -0.00003 -0.00006 2.06112 R24 2.63665 -0.00004 -0.00000 -0.00004 -0.00005 2.63660 R25 2.63888 0.00013 -0.00001 0.00013 0.00011 2.63899 R26 2.06155 0.00004 -0.00006 0.00009 0.00003 2.06158 R27 2.06546 -0.00002 -0.00003 -0.00003 -0.00006 2.06540 R28 2.06390 -0.00001 -0.00002 -0.00001 -0.00003 2.06387 R29 2.61733 -0.00001 -0.00011 0.00004 -0.00007 2.61726 R30 2.62906 -0.00006 -0.00003 -0.00002 -0.00005 2.62901 R31 2.04994 -0.00001 0.00002 -0.00003 -0.00001 2.04994 R32 2.60165 -0.00001 -0.00004 0.00002 -0.00002 2.60163 R33 2.76648 -0.00003 0.00014 -0.00011 0.00003 2.76651 R34 2.62176 0.00000 0.00014 -0.00007 0.00007 2.62183 R35 2.04611 0.00000 0.00003 -0.00001 0.00001 2.04612 R36 2.62007 0.00007 0.00001 0.00005 0.00005 2.62013 R37 2.04781 0.00001 0.00004 -0.00001 0.00002 2.04784 R38 2.04361 -0.00004 0.00008 -0.00010 -0.00002 2.04358 R39 2.04230 -0.00001 0.00003 -0.00004 -0.00001 2.04229 R40 2.65415 0.00006 -0.00009 0.00014 0.00005 2.65420 R41 2.65320 0.00005 0.00015 -0.00004 0.00011 2.65331 R42 2.04288 -0.00003 0.00004 -0.00006 -0.00002 2.04286 R43 2.61413 0.00003 -0.00011 0.00009 -0.00002 2.61411 R44 2.05143 -0.00005 0.00009 -0.00014 -0.00005 2.05138 R45 2.61652 -0.00002 -0.00009 0.00004 -0.00006 2.61647 R46 2.04937 -0.00001 -0.00004 0.00002 -0.00002 2.04935 R47 2.65478 0.00005 0.00003 0.00004 0.00007 2.65486 R48 2.04998 -0.00003 0.00008 -0.00008 -0.00001 2.04998 R49 2.65242 0.00005 -0.00004 0.00008 0.00004 2.65247 R50 2.05030 -0.00002 0.00010 -0.00009 0.00001 2.05030 R51 2.68996 -0.00009 0.00008 -0.00016 -0.00009 2.68988 A1 1.55810 -0.00001 -0.00003 0.00001 -0.00002 1.55808 A2 1.86403 0.00001 0.00006 -0.00008 -0.00001 1.86402 A3 2.09173 -0.00006 0.00008 -0.00009 -0.00001 2.09172 A4 1.91221 0.00000 0.00002 -0.00001 0.00001 1.91222 A5 2.26708 0.00005 -0.00020 0.00012 -0.00008 2.26701 A6 1.95079 -0.00004 0.00026 -0.00025 0.00002 1.95080 A7 1.78029 -0.00002 0.00015 -0.00018 -0.00003 1.78026 A8 1.78570 -0.00010 0.00047 -0.00051 -0.00004 1.78566 A9 1.86457 -0.00002 0.00046 -0.00040 0.00006 1.86463 A10 1.89846 0.00000 -0.00023 0.00013 -0.00010 1.89835 A11 1.93305 0.00001 -0.00017 0.00018 0.00002 1.93306 A12 1.92293 -0.00000 -0.00004 -0.00004 -0.00008 1.92285 A13 1.91537 0.00001 -0.00040 0.00022 -0.00017 1.91520 A14 1.92842 0.00001 0.00037 -0.00009 0.00028 1.92870 A15 1.93816 0.00001 0.00003 0.00006 0.00009 1.93826 A16 1.95788 0.00001 0.00003 -0.00004 -0.00001 1.95787 A17 1.84976 -0.00001 -0.00028 0.00008 -0.00020 1.84956 A18 1.92991 -0.00003 -0.00006 -0.00007 -0.00014 1.92977 A19 1.90624 0.00000 0.00026 -0.00011 0.00015 1.90639 A20 1.87861 0.00001 0.00002 0.00009 0.00011 1.87872 A21 1.93262 -0.00003 -0.00008 -0.00003 -0.00011 1.93251 A22 1.90029 -0.00000 0.00015 -0.00018 -0.00003 1.90026 A23 1.87515 0.00002 0.00005 0.00010 0.00015 1.87530 A24 1.89840 -0.00001 -0.00019 -0.00002 -0.00021 1.89820 A25 1.95666 0.00003 0.00013 0.00016 0.00029 1.95694 A26 1.89976 -0.00001 -0.00005 -0.00004 -0.00009 1.89967 A27 2.14011 0.00004 0.00020 -0.00015 0.00005 2.14016 A28 2.11314 -0.00000 -0.00019 0.00019 -0.00001 2.11313 A29 2.02989 -0.00004 -0.00000 -0.00003 -0.00004 2.02985 A30 1.92627 0.00004 -0.00049 0.00046 -0.00003 1.92624 A31 1.93241 0.00000 0.00005 -0.00002 0.00003 1.93243 A32 1.92726 -0.00002 0.00010 -0.00015 -0.00006 1.92720 A33 1.89494 -0.00002 0.00019 -0.00012 0.00007 1.89501 A34 1.89189 -0.00001 0.00006 -0.00009 -0.00002 1.89187 A35 1.89001 0.00000 0.00010 -0.00008 0.00002 1.89003 A36 1.98695 -0.00001 -0.00011 0.00008 -0.00003 1.98692 A37 2.11217 -0.00004 0.00040 -0.00024 0.00016 2.11232 A38 2.18407 0.00005 -0.00029 0.00016 -0.00013 2.18394 A39 2.07758 -0.00001 0.00004 -0.00010 -0.00006 2.07752 A40 2.04548 -0.00004 -0.00002 0.00001 -0.00001 2.04547 A41 2.16006 0.00005 -0.00002 0.00009 0.00006 2.16012 A42 2.13357 0.00000 0.00001 -0.00001 -0.00000 2.13357 A43 2.05722 0.00002 -0.00044 0.00037 -0.00007 2.05715 A44 2.09237 -0.00002 0.00043 -0.00036 0.00008 2.09245 A45 2.00124 0.00001 -0.00006 0.00006 -0.00000 2.00124 A46 2.08193 0.00002 0.00003 0.00004 0.00007 2.08200 A47 2.20001 -0.00003 0.00003 -0.00010 -0.00007 2.19994 A48 2.04554 -0.00001 0.00011 -0.00011 -0.00000 2.04554 A49 2.11283 0.00000 0.00009 -0.00004 0.00005 2.11288 A50 2.12481 0.00001 -0.00020 0.00015 -0.00005 2.12476 A51 2.06615 0.00000 0.00007 -0.00005 0.00002 2.06617 A52 2.12209 -0.00000 0.00011 -0.00009 0.00002 2.12211 A53 2.09494 -0.00000 -0.00018 0.00014 -0.00003 2.09491 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0.00001 -0.00036 0.00009 -0.00027 -3.13503 D61 1.04981 -0.00000 -0.00031 -0.00005 -0.00035 1.04946 D62 -1.04328 0.00001 -0.00053 0.00017 -0.00036 -1.04364 D63 1.77415 0.00002 -0.00233 0.00106 -0.00126 1.77289 D64 -1.36341 0.00001 -0.00226 0.00094 -0.00132 -1.36473 D65 -2.33500 0.00002 -0.00231 0.00107 -0.00125 -2.33625 D66 0.81063 0.00002 -0.00225 0.00094 -0.00131 0.80932 D67 -0.25406 0.00001 -0.00202 0.00094 -0.00108 -0.25514 D68 2.89157 0.00001 -0.00196 0.00081 -0.00114 2.89043 D69 -0.00118 0.00002 0.00038 0.00022 0.00059 -0.00059 D70 3.12744 0.00001 0.00026 0.00020 0.00045 3.12789 D71 -3.13225 0.00001 -0.00014 0.00026 0.00012 -3.13213 D72 -0.00364 0.00001 -0.00027 0.00025 -0.00002 -0.00366 D73 -3.13030 -0.00001 -0.00052 0.00003 -0.00049 -3.13079 D74 0.01744 -0.00001 -0.00064 0.00008 -0.00055 0.01689 D75 0.00094 -0.00001 -0.00000 -0.00002 -0.00002 0.00092 D76 -3.13449 -0.00001 -0.00012 0.00003 -0.00009 -3.13458 D77 3.13279 -0.00001 0.00019 -0.00024 -0.00005 3.13274 D78 -0.00690 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3.13811 -0.00001 -0.00001 -0.00011 -0.00011 3.13800 D97 3.13931 0.00001 -0.00034 0.00037 0.00003 3.13934 D98 -0.00089 0.00001 -0.00017 0.00024 0.00007 -0.00082 D99 -0.00211 -0.00000 -0.00006 0.00002 -0.00004 -0.00215 D100 3.14088 -0.00000 0.00011 -0.00011 0.00000 3.14089 D101 3.14090 -0.00000 -0.00034 0.00000 -0.00033 3.14057 D102 0.00060 -0.00001 -0.00077 -0.00013 -0.00090 -0.00030 D103 -0.00027 -0.00000 -0.00037 -0.00001 -0.00038 -0.00064 D104 -3.14056 -0.00001 -0.00080 -0.00015 -0.00095 -3.14152 D105 -3.14048 0.00000 0.00029 0.00001 0.00029 -3.14018 D106 0.00140 -0.00000 0.00026 -0.00006 0.00020 0.00160 D107 0.00069 0.00000 0.00032 0.00002 0.00034 0.00104 D108 -3.14061 0.00000 0.00030 -0.00005 0.00025 -3.14036 D109 -0.00035 0.00000 0.00016 -0.00001 0.00016 -0.00019 D110 -3.14105 -0.00000 -0.00004 -0.00006 -0.00011 -3.14115 D111 3.13997 0.00001 0.00059 0.00013 0.00072 3.14069 D112 -0.00073 0.00000 0.00038 0.00008 0.00046 -0.00027 D113 -0.00050 -0.00000 -0.00007 -0.00002 -0.00009 -0.00059 D114 3.14112 -0.00000 -0.00015 0.00002 -0.00013 3.14100 D115 3.14080 0.00000 -0.00004 0.00005 0.00001 3.14081 D116 -0.00076 0.00000 -0.00012 0.00009 -0.00003 -0.00079 D117 0.00055 0.00000 0.00010 0.00001 0.00011 0.00065 D118 -3.14065 0.00000 -0.00002 0.00001 -0.00002 -3.14067 D119 3.14125 0.00000 0.00030 0.00007 0.00037 -3.14157 D120 0.00005 0.00000 0.00018 0.00006 0.00025 0.00030 D121 -0.00013 -0.00000 -0.00014 0.00000 -0.00014 -0.00027 D122 3.14107 -0.00000 -0.00002 0.00000 -0.00002 3.14105 D123 3.14143 -0.00000 -0.00007 -0.00003 -0.00010 3.14133 D124 -0.00055 -0.00000 0.00005 -0.00003 0.00002 -0.00053 Item Value Threshold Converged? Maximum Force 0.000147 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.030197 0.000006 NO RMS Displacement 0.004497 0.000004 NO Predicted change in Energy=-5.316678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762029 -1.436525 2.594413 2 9 0 -3.563937 -1.045578 1.717800 3 9 0 -6.943526 -1.001016 -1.530022 4 8 0 -0.807204 0.404346 -1.191168 5 7 0 -2.265287 1.997716 0.869231 6 7 0 1.602926 -1.021822 0.198011 7 7 0 -2.043437 2.791358 -0.214027 8 7 0 -3.949249 3.407901 0.852201 9 7 0 8.798019 0.570617 -1.742428 10 6 0 -1.524202 -0.142018 -0.103899 11 6 0 -0.840315 -1.495884 0.252993 12 6 0 -1.432912 0.833027 1.092397 13 6 0 -2.985053 -0.386248 -0.485834 14 6 0 -0.755616 -2.405453 -0.967982 15 6 0 0.518689 -1.301429 0.861226 16 6 0 -3.939485 -0.824471 0.432690 17 6 0 -3.435925 -0.165608 -1.788995 18 6 0 2.692108 -0.889752 1.031460 19 6 0 -5.270901 -1.038077 0.116605 20 6 0 -4.761438 -0.367668 -2.160021 21 6 0 -3.407395 2.371019 1.474915 22 6 0 2.419203 -1.078132 2.367648 23 6 0 -5.657220 -0.801641 -1.194797 24 6 0 4.001086 -0.576987 0.455291 25 6 0 -3.082649 3.616920 -0.168966 26 6 0 5.144298 -0.440879 1.259825 27 6 0 4.131858 -0.406837 -0.932282 28 6 0 6.375984 -0.146314 0.703253 29 6 0 5.359293 -0.112277 -1.501217 30 6 0 6.494598 0.020687 -0.686624 31 6 0 7.759550 0.322766 -1.265223 32 1 0 -1.478741 -1.966005 1.009703 33 1 0 -0.394096 1.156615 1.203938 34 1 0 -1.760022 0.371093 2.024726 35 1 0 -0.118032 -1.957573 -1.731555 36 1 0 -1.747457 -2.571442 -1.396080 37 1 0 -0.334563 -3.374808 -0.692554 38 1 0 -1.072750 1.338731 -1.262439 39 1 0 -2.713420 0.169216 -2.525625 40 1 0 -5.976162 -1.373796 0.866453 41 1 0 -5.099615 -0.194046 -3.174826 42 1 0 -3.788482 1.868925 2.353629 43 1 0 3.092757 -1.035032 3.211717 44 1 0 -3.206782 4.401732 -0.901970 45 1 0 5.072730 -0.567128 2.335627 46 1 0 3.251135 -0.510029 -1.556585 47 1 0 7.251977 -0.044018 1.334890 48 1 0 5.449234 0.016641 -2.574744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431170 0.000000 3 F 8.750783 4.687426 0.000000 4 O 4.492429 4.261919 6.304309 0.000000 5 N 4.892331 3.415875 6.052664 2.984975 0.000000 6 N 2.573291 5.385795 8.719425 3.126100 4.952900 7 N 5.799394 4.556968 6.334415 2.860228 1.361078 8 N 6.978531 4.553153 5.837742 4.803035 2.196506 9 N 9.349542 12.938439 15.821232 9.622465 11.456618 10 C 3.766097 2.880196 5.669284 1.412357 2.464681 11 C 2.837830 3.125149 6.377556 2.386959 3.823028 12 C 3.496381 2.908875 6.372414 2.406230 1.448845 13 C 4.963026 2.371883 4.139780 2.421892 2.835057 14 C 3.991582 4.116959 6.370130 2.819121 5.004233 15 C 1.755392 4.179355 7.841745 2.979930 4.316821 16 C 5.210748 1.356994 3.592724 3.736053 3.310324 17 C 6.200993 3.617782 3.615002 2.755435 3.621675 18 C 2.543027 6.295510 9.970908 4.342804 5.739299 19 C 6.534106 2.340430 2.347430 4.869851 4.337765 20 C 7.365853 4.114738 2.357867 4.143749 4.582814 21 C 5.756280 3.428796 5.736244 4.211507 1.345592 22 C 1.710583 6.018416 10.141917 5.027188 5.800909 23 C 7.481173 3.595075 1.344139 4.997706 4.858171 24 C 3.975693 7.683950 11.131299 5.176243 6.787332 25 C 6.924963 5.052763 6.171238 4.067331 2.089918 26 C 4.687933 8.741210 12.418232 6.491698 7.810330 27 C 4.985337 8.164324 11.107407 5.011924 7.067587 28 C 6.062806 10.031949 13.532456 7.449177 8.904828 29 C 6.297829 9.531902 12.334912 6.195863 8.258651 30 C 6.763950 10.396745 13.503273 7.329262 9.113996 31 C 8.182737 11.789493 14.764924 8.567463 10.385505 32 H 2.795122 2.386761 6.102891 3.303537 4.043448 33 H 3.161395 3.893790 7.417880 2.544228 2.078661 34 H 3.154801 2.314145 6.433322 3.354242 2.058243 35 H 4.445222 4.960247 6.895143 2.519056 5.197991 36 H 4.848669 3.914602 5.429854 3.127520 5.126109 37 H 3.970341 4.654457 7.072102 3.841095 5.918689 38 H 5.093502 4.557715 6.325506 0.973996 2.529906 39 H 6.393116 4.495082 4.500496 2.338744 3.881918 40 H 6.956507 2.579021 2.611101 5.840695 5.013750 41 H 8.317857 5.198192 2.599344 4.766315 5.402928 42 H 5.629488 2.991493 5.768328 4.857838 2.130762 43 H 2.444290 6.822277 11.100100 6.055320 6.587369 44 H 7.877906 6.055076 6.599045 4.671264 3.130952 45 H 4.405107 8.671946 12.630198 6.925003 7.910451 46 H 4.927964 7.579817 10.206512 4.176090 6.527195 47 H 6.756100 10.868934 14.513300 8.457682 9.744938 48 H 7.127536 10.039497 12.478284 6.419316 8.677526 6 7 8 9 10 6 N 0.000000 7 N 5.292077 0.000000 8 N 7.132815 2.269160 0.000000 9 N 7.620402 11.171610 13.314470 0.000000 10 C 3.262535 2.981011 4.404192 10.475727 0.000000 11 C 2.489414 4.477283 5.837091 10.057316 1.558213 12 C 3.668338 2.431984 3.608271 10.619653 1.546017 13 C 4.682003 3.325312 4.137097 11.888457 1.529578 14 C 2.972658 5.406826 6.878040 10.036369 2.541751 15 C 1.301385 4.946874 6.491559 8.878675 2.539508 16 C 5.550887 4.133698 4.253123 12.996977 2.566566 17 C 5.483732 3.628111 4.473184 12.256165 2.548488 18 C 1.377824 6.125945 7.912621 6.863620 4.430058 19 C 6.874328 5.019005 4.696231 14.282101 3.858666 20 C 6.818604 4.599333 4.897760 13.598295 3.841648 21 C 6.184268 2.211242 1.325331 12.750093 3.514886 22 C 2.318794 6.446174 7.935884 7.765332 4.747136 23 C 7.395817 5.189506 4.982731 14.530551 4.325159 24 C 2.452600 6.951978 8.901949 5.399771 5.570521 25 C 6.603576 1.327985 1.355532 12.365517 4.069718 26 C 3.742494 8.017676 9.882907 4.835941 6.813072 27 C 2.837476 6.991325 9.112678 4.835784 5.722532 28 C 4.878921 8.964261 10.920854 3.515906 7.941313 29 C 4.221960 8.055332 10.226396 3.514166 7.023951 30 C 5.079160 8.988772 11.086711 2.592854 8.041592 31 C 6.469389 10.163539 12.292173 1.169432 9.367644 32 H 3.323702 4.944583 5.916678 10.937115 2.137546 33 H 3.121790 2.720907 4.222691 9.670545 2.161949 34 H 4.072655 3.309082 3.922975 11.211757 2.202257 35 H 2.749646 5.344383 7.081125 9.267568 2.814751 36 H 4.020884 5.499498 6.756863 11.009066 2.760738 37 H 3.175454 6.416450 7.839474 10.003632 3.494665 38 H 3.855433 2.037530 4.126429 9.912238 1.933557 39 H 5.240954 3.559212 4.840048 11.545031 2.715854 40 H 7.616644 5.829431 5.193573 15.128232 4.720043 41 H 7.548860 5.197998 5.523976 13.992165 4.713478 42 H 6.486169 3.238660 2.156056 13.299748 3.900038 43 H 3.361874 7.263434 8.654295 7.724745 5.753876 44 H 7.331997 2.102366 2.148505 12.629293 4.910566 45 H 4.100694 8.271638 9.969830 5.639394 7.046383 46 H 2.461125 6.382328 8.543884 5.654224 5.004955 47 H 5.844688 9.840896 11.730993 3.498272 8.893876 48 H 4.853933 8.331396 10.562958 3.494853 7.399936 11 12 13 14 15 11 C 0.000000 12 C 2.545505 0.000000 13 C 2.525285 2.527169 0.000000 14 C 1.524883 3.897645 3.046317 0.000000 15 C 1.501550 2.901394 3.863721 2.487715 0.000000 16 C 3.176153 3.076592 1.395230 3.820787 4.504048 17 C 3.560413 3.648527 1.396494 3.588178 4.894153 18 C 3.667618 4.470735 5.897954 4.264026 2.218605 19 C 4.456264 4.379881 2.452125 4.840851 5.843216 20 C 4.740329 4.806140 2.441064 4.649746 6.154640 21 C 4.799577 2.531862 3.409609 5.984510 5.410880 22 C 3.907780 4.485264 6.150370 4.792461 2.435390 23 C 5.077464 5.074265 2.795649 5.162303 6.528313 24 C 4.931983 5.649990 7.051826 5.291050 3.580041 25 C 5.598829 3.473144 4.016875 6.505573 6.182321 26 C 6.159735 6.701534 8.314846 6.605427 4.721831 27 C 5.226223 6.050063 7.130931 5.280450 4.131823 28 C 7.355205 7.879683 9.439307 7.665276 5.972198 29 C 6.589898 7.331745 8.410361 6.552489 5.516037 30 C 7.548763 8.165184 9.490506 7.650551 6.313107 31 C 8.920210 9.503689 10.796141 8.946485 7.719447 32 H 1.095998 2.800628 2.645986 2.151107 2.110316 33 H 2.852921 1.093750 3.456706 4.187632 2.644354 34 H 2.733223 1.090698 2.894336 4.204086 3.056728 35 H 2.161777 4.182232 3.498671 1.090942 2.749264 36 H 2.167758 4.228695 2.671192 1.092963 3.441479 37 H 2.163376 4.700882 3.999915 1.092152 2.727851 38 H 3.222670 2.435304 2.689901 3.769109 3.743404 39 H 3.741898 3.894923 2.131448 3.590009 4.907146 40 H 5.173796 5.055910 3.427924 5.628815 6.495256 41 H 5.620174 5.719159 3.426221 5.350776 7.005808 42 H 4.942298 2.865746 3.714008 6.204972 5.552489 43 H 4.943226 5.335058 7.143709 5.844477 3.495941 44 H 6.458791 4.456430 4.811141 7.235353 7.036621 45 H 6.337512 6.769744 8.539393 6.947150 4.842762 46 H 4.581097 5.546278 6.328655 4.471369 3.733415 47 H 8.292382 8.732429 10.403314 8.660320 6.866047 48 H 7.059904 7.840813 8.698452 6.851889 6.152518 16 17 18 19 20 16 C 0.000000 17 C 2.371404 0.000000 18 C 6.658890 6.784699 0.000000 19 C 1.384993 2.785614 8.016762 0.000000 20 C 2.757975 1.391213 8.124868 2.427350 0.000000 21 C 3.403015 4.133812 6.930600 4.115775 4.748326 22 C 6.651416 7.238295 1.376722 8.012897 8.518578 23 C 2.366400 2.385740 8.641485 1.387414 1.386511 24 C 7.944460 7.779151 1.463973 9.289621 9.146885 25 C 4.563125 4.129990 7.422866 5.151602 4.760208 26 C 9.129425 9.109956 2.503372 10.494759 10.479710 27 C 8.196594 7.619941 2.482412 9.482116 8.977728 28 C 10.341277 10.123499 3.772447 11.695697 11.501718 29 C 9.524416 8.800087 3.759361 10.792381 10.145366 30 C 10.527928 9.993259 4.270789 11.840319 11.358701 31 C 11.877142 11.218356 5.694200 13.173990 12.571894 32 H 2.773320 3.860662 4.307526 4.004891 4.835073 33 H 4.133922 4.467510 3.707024 5.457307 5.719557 34 H 2.951950 4.200139 4.732629 4.237093 5.202536 35 H 4.535570 3.771321 4.083060 5.550967 4.926724 36 H 3.346834 2.965358 5.332051 4.129659 3.811077 37 H 4.556957 4.595606 4.278839 5.521094 5.549196 38 H 3.971281 2.850420 4.939864 5.017515 4.162196 39 H 3.352951 1.084779 6.556981 3.870355 2.148555 40 H 2.153592 3.868323 8.683342 1.082761 3.412827 41 H 3.841550 2.165456 8.881880 3.402241 1.083668 42 H 3.311675 4.628709 7.166344 3.956325 5.130500 43 H 7.564374 8.269626 2.221520 8.917988 9.538833 44 H 5.443470 4.658316 8.156890 5.906743 5.171733 45 H 9.214522 9.464192 2.733551 10.589455 10.814874 46 H 7.467336 6.699957 2.674823 8.700776 8.036525 47 H 11.254861 11.135739 4.647552 12.621206 12.515642 48 H 9.894452 8.921697 4.629038 11.103021 10.226315 21 22 23 24 25 21 C 0.000000 22 C 6.829558 0.000000 23 C 4.717505 8.831539 0.000000 24 C 8.038406 2.531918 9.800823 0.000000 25 C 2.088079 7.664745 5.215787 8.255778 0.000000 26 C 9.004692 3.009901 11.082784 1.404540 9.283848 27 C 8.387575 3.778010 9.800553 1.404069 8.295926 28 C 10.131482 4.392563 12.199591 2.426335 10.217066 29 C 9.585350 4.954303 11.042312 2.426645 9.324601 30 C 10.404123 5.210069 12.190207 2.806918 10.243268 31 C 11.679228 6.609052 13.463987 4.230340 11.384486 32 H 4.769267 4.222121 4.865721 5.680251 5.927127 33 H 3.260088 3.776635 6.106486 4.783668 3.894391 34 H 2.648742 4.436641 5.189295 6.045854 4.134854 35 H 6.311741 4.900454 5.683915 4.863687 6.504277 36 H 5.951969 5.810050 4.296388 6.360124 6.448595 37 H 6.866931 4.714104 5.933305 5.286133 7.530629 38 H 3.742899 5.586815 5.059953 5.688970 3.228858 39 H 4.618859 7.200265 3.373370 7.384258 4.192474 40 H 4.581750 8.533649 2.162831 10.017456 5.861037 41 H 5.573442 9.382604 2.144903 9.805465 5.256121 42 H 1.081417 6.871733 4.818240 8.382336 3.149154 43 H 7.541196 1.080734 9.799690 2.938155 8.438324 44 H 3.132670 8.507117 5.758948 8.864715 1.081034 45 H 9.015878 2.702472 11.298261 2.164297 9.502076 46 H 7.862980 4.051476 8.920466 2.148152 7.685962 47 H 10.930426 5.048928 13.176519 3.409698 11.066551 48 H 10.019117 5.899733 11.221726 3.410372 9.567801 26 27 28 29 30 26 C 0.000000 27 C 2.414855 0.000000 28 C 1.383326 2.789076 0.000000 29 C 2.788827 1.384575 2.427860 0.000000 30 C 2.413507 2.413641 1.404889 1.403624 0.000000 31 C 3.714642 3.715282 2.451365 2.450753 1.423423 32 H 6.800972 6.138497 8.068574 7.516631 8.390388 33 H 5.764453 5.243289 6.912474 6.483012 7.233165 34 H 6.993855 6.638022 8.258850 7.959307 8.695572 35 H 6.240259 4.594038 7.168067 5.784398 6.980850 36 H 7.686964 6.282274 8.733769 7.520933 8.669137 37 H 6.514417 5.367983 7.576469 6.611962 7.626720 38 H 6.941218 5.499451 7.845568 6.598001 7.702828 39 H 8.743316 7.051838 9.651034 8.142318 9.391038 40 H 11.166454 10.312251 12.414058 11.648597 12.644227 41 H 11.165339 9.502335 12.113262 10.592280 11.860145 42 H 9.291187 8.871758 10.492917 10.122588 10.881216 43 H 2.893393 4.318228 4.226322 5.310406 5.280543 44 H 9.892662 8.773762 10.728041 9.701186 10.646911 45 H 1.085546 3.404432 2.130775 3.874323 3.391347 46 H 3.394262 1.084471 3.873478 2.146067 3.399786 47 H 2.146030 3.873866 1.084801 3.410339 2.159705 48 H 3.873788 2.147672 3.410379 1.084974 2.158194 31 32 33 34 35 31 C 0.000000 32 H 9.785693 0.000000 33 H 8.560024 3.311335 0.000000 34 H 10.072158 2.563478 1.776652 0.000000 35 H 8.214238 3.060409 4.288532 4.714708 0.000000 36 H 9.938649 2.495307 4.742372 4.512271 1.773247 37 H 8.917100 2.488282 4.912638 4.842243 1.770583 38 H 8.890541 4.030972 2.564518 3.494871 3.463694 39 H 10.549658 4.310701 4.501540 4.653538 3.448162 40 H 14.003290 4.538504 6.138105 4.707660 6.434915 41 H 13.010449 5.810408 6.568087 6.205449 5.478068 42 H 12.200154 4.674156 3.653906 2.542898 6.693507 43 H 6.607993 5.158893 4.581773 5.189952 5.966254 44 H 11.705997 6.869403 4.782973 5.186976 7.118241 45 H 4.580069 6.829108 5.842790 6.903870 6.739385 46 H 4.593936 5.574714 4.866816 6.222047 3.671142 47 H 2.674462 8.945682 7.740872 9.047890 8.208642 48 H 2.673223 8.048353 7.051417 8.558863 5.966819 36 37 38 39 40 36 H 0.000000 37 H 1.771049 0.000000 38 H 3.970206 4.804907 0.000000 39 H 3.117717 4.645343 2.378067 0.000000 40 H 4.943213 6.185643 5.994450 4.953035 0.000000 41 H 4.478048 6.243768 4.714050 2.499469 4.300242 42 H 6.159786 6.978934 4.553268 5.277489 4.184839 43 H 6.857115 5.697754 6.557764 8.251000 9.373383 44 H 7.141353 8.292651 3.750468 4.560028 6.644810 45 H 8.028565 6.803805 7.371926 9.208589 11.175294 46 H 5.409354 4.670197 4.711732 6.080816 9.579155 47 H 9.738371 8.529963 8.829450 10.689161 13.303059 48 H 7.738202 6.963969 6.782797 8.164227 12.013110 41 42 43 44 45 41 H 0.000000 42 H 6.044727 0.000000 43 H 10.421619 7.518027 0.000000 44 H 5.465333 4.165622 9.282512 0.000000 45 H 11.575011 9.189982 2.215122 10.184396 0.000000 46 H 8.511966 8.396750 4.799731 8.139939 4.297765 47 H 13.149975 11.251174 4.669443 11.582481 2.454432 48 H 10.568003 10.632743 6.335782 9.846513 4.959263 46 47 48 46 H 0.000000 47 H 4.958279 0.000000 48 H 2.479046 4.305670 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): 0.2937316 0.0604804 0.0594024 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7269959040 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000071 -0.000049 0.000107 Rot= 1.000000 -0.000085 -0.000006 0.000033 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1528 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1356 388. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982181 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000088879 -0.000028287 0.000118962 2 9 -0.000007695 0.000005515 0.000011400 3 9 -0.000021401 -0.000004232 -0.000026284 4 8 -0.000066995 -0.000037259 0.000019711 5 7 0.000039722 0.000007632 0.000013448 6 7 -0.000022037 0.000033499 -0.000064376 7 7 0.000039924 0.000004271 0.000007432 8 7 -0.000124444 0.000065495 0.000044505 9 7 0.000124593 0.000023183 -0.000003279 10 6 -0.000033926 0.000066204 -0.000048038 11 6 -0.000007470 -0.000065817 0.000105382 12 6 -0.000046162 -0.000051217 -0.000018688 13 6 0.000054048 -0.000032946 0.000133475 14 6 -0.000006230 0.000029914 0.000042906 15 6 -0.000026822 -0.000002505 -0.000171946 16 6 0.000022555 0.000020194 -0.000093600 17 6 -0.000044877 0.000011033 -0.000074807 18 6 0.000104800 -0.000003829 0.000038962 19 6 -0.000041897 -0.000021277 -0.000006300 20 6 0.000068230 0.000043663 -0.000029224 21 6 -0.000072687 -0.000024242 -0.000040243 22 6 -0.000084701 -0.000006753 -0.000032811 23 6 0.000009221 -0.000015499 0.000085803 24 6 -0.000061775 -0.000006632 -0.000000861 25 6 0.000077294 -0.000066434 0.000009108 26 6 -0.000022347 -0.000011064 0.000076875 27 6 0.000012578 -0.000008227 0.000059342 28 6 0.000105508 0.000013516 0.000015415 29 6 0.000007643 0.000015441 -0.000136271 30 6 0.000026825 -0.000001852 0.000076623 31 6 -0.000197474 -0.000027867 -0.000022534 32 1 0.000040316 0.000035832 -0.000044634 33 1 -0.000008579 0.000004351 -0.000021330 34 1 0.000036423 0.000013498 0.000001075 35 1 0.000013442 -0.000010993 -0.000033469 36 1 0.000006066 0.000004263 -0.000011506 37 1 -0.000005820 0.000001865 0.000002573 38 1 0.000044754 0.000001938 0.000033461 39 1 -0.000025819 0.000004871 -0.000012809 40 1 0.000007700 0.000002037 0.000002102 41 1 0.000002971 0.000001828 -0.000004177 42 1 0.000041332 0.000033056 0.000005989 43 1 -0.000019205 -0.000016565 0.000001339 44 1 0.000001877 -0.000013306 0.000017385 45 1 0.000005057 0.000012339 -0.000033813 46 1 0.000003392 0.000004117 -0.000014795 47 1 -0.000028361 -0.000004583 -0.000003790 48 1 -0.000008424 0.000001833 0.000026311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197474 RMS 0.000048996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117018 RMS 0.000026740 Search for a local minimum. Step number 11 out of a maximum of 270 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= -5.97D-07 DEPred=-5.32D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00380 0.00470 0.00714 0.00826 Eigenvalues --- 0.00988 0.01044 0.01293 0.01492 0.01663 Eigenvalues --- 0.01720 0.01757 0.01787 0.01802 0.01963 Eigenvalues --- 0.02032 0.02044 0.02117 0.02124 0.02136 Eigenvalues --- 0.02161 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02233 0.02239 0.02258 0.02261 Eigenvalues --- 0.02272 0.02339 0.02418 0.02459 0.02575 Eigenvalues --- 0.02747 0.02819 0.03906 0.04910 0.05018 Eigenvalues --- 0.05404 0.05618 0.05674 0.05700 0.05907 Eigenvalues --- 0.06643 0.07507 0.09058 0.09296 0.12758 Eigenvalues --- 0.15149 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16004 Eigenvalues --- 0.16029 0.16031 0.16115 0.16205 0.16973 Eigenvalues --- 0.17370 0.18903 0.19554 0.22022 0.22324 Eigenvalues --- 0.22458 0.22889 0.23244 0.23630 0.23958 Eigenvalues --- 0.24221 0.24470 0.24881 0.24996 0.25000 Eigenvalues --- 0.25007 0.25297 0.25476 0.26363 0.27001 Eigenvalues --- 0.27524 0.28121 0.28750 0.29283 0.30061 Eigenvalues --- 0.31844 0.32466 0.32948 0.33878 0.34346 Eigenvalues --- 0.34508 0.34546 0.34584 0.34899 0.35187 Eigenvalues --- 0.35304 0.35376 0.35400 0.35482 0.35559 Eigenvalues --- 0.35644 0.35753 0.35837 0.35933 0.36266 Eigenvalues --- 0.37177 0.39113 0.41445 0.41897 0.42272 Eigenvalues --- 0.42922 0.43126 0.44656 0.45259 0.45949 Eigenvalues --- 0.46599 0.46742 0.47065 0.47197 0.47549 Eigenvalues --- 0.47664 0.48131 0.48907 0.50435 0.52149 Eigenvalues --- 0.52363 0.53004 0.54341 0.56152 0.59370 Eigenvalues --- 0.61507 0.64440 1.22603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.30369117D-06. 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: 2.45521 -1.72543 0.34719 -0.42791 0.39121 RFO-DIIS coefs: 0.01341 -0.05368 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00284162 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31721 0.00011 0.00034 0.00009 0.00043 3.31764 R2 3.23253 -0.00009 -0.00014 -0.00004 -0.00018 3.23235 R3 2.56435 0.00001 0.00007 0.00001 0.00008 2.56443 R4 2.54006 0.00003 -0.00009 0.00002 -0.00007 2.53998 R5 2.66897 -0.00007 -0.00008 -0.00006 -0.00014 2.66883 R6 1.84059 -0.00001 -0.00003 -0.00000 -0.00003 1.84056 R7 2.57206 -0.00005 -0.00011 0.00006 -0.00005 2.57202 R8 2.73792 0.00000 -0.00011 0.00002 -0.00008 2.73784 R9 2.54280 0.00006 0.00017 -0.00001 0.00016 2.54296 R10 2.45926 0.00004 0.00002 -0.00001 0.00001 2.45927 R11 2.60371 0.00008 0.00010 0.00006 0.00016 2.60387 R12 2.50953 -0.00002 0.00003 -0.00005 -0.00003 2.50950 R13 2.50451 0.00003 -0.00000 0.00002 0.00002 2.50453 R14 2.56158 0.00006 0.00007 0.00004 0.00011 2.56169 R15 2.20991 0.00012 0.00008 0.00000 0.00008 2.20999 R16 2.94460 0.00004 0.00018 0.00010 0.00028 2.94488 R17 2.92155 -0.00002 0.00003 -0.00002 0.00000 2.92155 R18 2.89048 -0.00002 0.00002 -0.00000 0.00002 2.89050 R19 2.88161 -0.00002 -0.00004 0.00002 -0.00002 2.88159 R20 2.83752 -0.00002 -0.00002 -0.00002 -0.00005 2.83747 R21 2.07114 -0.00007 -0.00009 -0.00006 -0.00015 2.07098 R22 2.06689 -0.00001 -0.00004 0.00002 -0.00002 2.06687 R23 2.06112 -0.00002 -0.00007 -0.00001 -0.00008 2.06104 R24 2.63660 -0.00004 -0.00012 0.00002 -0.00010 2.63650 R25 2.63899 0.00009 0.00020 0.00002 0.00023 2.63922 R26 2.06158 0.00002 0.00007 -0.00001 0.00006 2.06165 R27 2.06540 -0.00000 -0.00006 0.00002 -0.00004 2.06536 R28 2.06387 -0.00000 -0.00003 0.00001 -0.00002 2.06385 R29 2.61726 0.00002 -0.00005 0.00003 -0.00002 2.61724 R30 2.62901 -0.00005 -0.00010 -0.00002 -0.00012 2.62889 R31 2.04994 -0.00001 -0.00002 -0.00000 -0.00002 2.04991 R32 2.60163 -0.00001 -0.00003 -0.00002 -0.00005 2.60158 R33 2.76651 -0.00004 -0.00003 -0.00003 -0.00006 2.76645 R34 2.62183 -0.00003 0.00005 -0.00004 0.00000 2.62184 R35 2.04612 -0.00000 0.00001 -0.00000 0.00000 2.04613 R36 2.62013 0.00005 0.00011 0.00001 0.00013 2.62025 R37 2.04784 0.00000 0.00003 -0.00000 0.00002 2.04786 R38 2.04358 -0.00003 -0.00007 0.00001 -0.00006 2.04352 R39 2.04229 -0.00001 -0.00003 0.00001 -0.00002 2.04227 R40 2.65420 0.00004 0.00010 -0.00001 0.00009 2.65428 R41 2.65331 -0.00000 0.00009 -0.00001 0.00008 2.65339 R42 2.04286 -0.00002 -0.00005 0.00001 -0.00004 2.04282 R43 2.61411 0.00005 0.00003 0.00002 0.00005 2.61415 R44 2.05138 -0.00004 -0.00011 0.00002 -0.00009 2.05130 R45 2.61647 0.00001 -0.00005 0.00001 -0.00004 2.61643 R46 2.04935 0.00001 -0.00001 0.00000 -0.00001 2.04934 R47 2.65486 0.00002 0.00008 0.00000 0.00008 2.65494 R48 2.04998 -0.00003 -0.00004 -0.00001 -0.00005 2.04993 R49 2.65247 0.00003 0.00008 -0.00001 0.00008 2.65254 R50 2.05030 -0.00003 -0.00003 -0.00001 -0.00004 2.05026 R51 2.68988 -0.00006 -0.00015 0.00001 -0.00015 2.68973 A1 1.55808 -0.00001 -0.00006 0.00001 -0.00005 1.55803 A2 1.86402 0.00001 0.00006 0.00006 0.00012 1.86413 A3 2.09172 -0.00008 -0.00010 -0.00014 -0.00023 2.09149 A4 1.91222 0.00000 -0.00004 0.00002 -0.00001 1.91220 A5 2.26701 0.00008 0.00010 0.00010 0.00020 2.26720 A6 1.95080 -0.00004 -0.00005 0.00002 -0.00003 1.95078 A7 1.78026 -0.00002 -0.00006 0.00006 -0.00000 1.78026 A8 1.78566 -0.00008 -0.00022 0.00012 -0.00009 1.78557 A9 1.86463 -0.00002 -0.00005 -0.00006 -0.00011 1.86452 A10 1.89835 -0.00000 0.00008 -0.00017 -0.00009 1.89826 A11 1.93306 0.00000 0.00007 -0.00009 -0.00001 1.93305 A12 1.92285 0.00001 -0.00015 0.00008 -0.00008 1.92278 A13 1.91520 0.00001 -0.00019 0.00018 -0.00002 1.91518 A14 1.92870 0.00000 0.00024 0.00005 0.00029 1.92899 A15 1.93826 -0.00000 0.00008 0.00001 0.00009 1.93834 A16 1.95787 0.00001 -0.00001 -0.00002 -0.00003 1.95785 A17 1.84956 0.00000 -0.00017 0.00010 -0.00007 1.84949 A18 1.92977 -0.00001 -0.00017 0.00004 -0.00013 1.92964 A19 1.90639 -0.00000 0.00013 -0.00005 0.00008 1.90646 A20 1.87872 0.00001 0.00015 -0.00008 0.00007 1.87880 A21 1.93251 -0.00002 -0.00003 -0.00003 -0.00005 1.93246 A22 1.90026 -0.00001 -0.00014 -0.00013 -0.00027 1.89999 A23 1.87530 0.00002 0.00024 0.00010 0.00034 1.87564 A24 1.89820 -0.00001 -0.00029 -0.00004 -0.00033 1.89787 A25 1.95694 0.00002 0.00033 0.00007 0.00041 1.95735 A26 1.89967 -0.00001 -0.00012 0.00002 -0.00010 1.89956 A27 2.14016 0.00004 0.00004 0.00011 0.00016 2.14032 A28 2.11313 -0.00001 0.00003 -0.00007 -0.00004 2.11309 A29 2.02985 -0.00003 -0.00007 -0.00004 -0.00011 2.02974 A30 1.92624 0.00004 0.00011 0.00004 0.00015 1.92639 A31 1.93243 0.00000 0.00003 0.00004 0.00007 1.93250 A32 1.92720 -0.00002 -0.00013 -0.00000 -0.00013 1.92707 A33 1.89501 -0.00002 0.00002 -0.00004 -0.00001 1.89500 A34 1.89187 -0.00001 -0.00004 -0.00001 -0.00005 1.89182 A35 1.89003 0.00000 -0.00001 -0.00003 -0.00003 1.89000 A36 1.98692 -0.00001 -0.00001 -0.00004 -0.00005 1.98686 A37 2.11232 -0.00006 -0.00003 -0.00010 -0.00013 2.11220 A38 2.18394 0.00007 0.00004 0.00014 0.00018 2.18412 A39 2.07752 -0.00001 -0.00011 0.00005 -0.00006 2.07746 A40 2.04547 -0.00003 -0.00002 -0.00008 -0.00011 2.04536 A41 2.16012 0.00004 0.00013 0.00003 0.00017 2.16029 A42 2.13357 -0.00000 -0.00001 0.00001 -0.00000 2.13357 A43 2.05715 0.00003 0.00001 0.00003 0.00005 2.05720 A44 2.09245 -0.00003 -0.00000 -0.00004 -0.00004 2.09241 A45 2.00124 0.00000 0.00001 -0.00002 -0.00001 2.00123 A46 2.08200 0.00000 0.00006 0.00002 0.00008 2.08208 A47 2.19994 -0.00001 -0.00007 -0.00000 -0.00007 2.19987 A48 2.04554 -0.00002 -0.00004 -0.00002 -0.00006 2.04548 A49 2.11288 -0.00000 0.00004 -0.00001 0.00002 2.11291 A50 2.12476 0.00002 0.00001 0.00003 0.00004 2.12480 A51 2.06617 0.00001 0.00003 0.00002 0.00005 2.06621 A52 2.12211 -0.00001 0.00000 -0.00000 0.00000 2.12211 A53 2.09491 0.00000 -0.00003 -0.00002 -0.00005 2.09486 A54 1.93111 0.00003 0.00013 -0.00010 0.00003 1.93114 A55 2.13655 -0.00002 -0.00030 0.00009 -0.00021 2.13634 A56 2.21549 -0.00000 0.00017 0.00000 0.00018 2.21566 A57 1.92770 0.00005 0.00012 0.00003 0.00015 1.92784 A58 2.10435 -0.00004 -0.00017 -0.00001 -0.00018 2.10417 A59 2.25109 -0.00001 0.00005 -0.00002 0.00003 2.25112 A60 2.06794 0.00002 0.00006 0.00003 0.00008 2.06803 A61 2.08412 -0.00002 -0.00002 -0.00003 -0.00005 2.08407 A62 2.13112 0.00000 -0.00003 0.00000 -0.00003 2.13108 A63 2.12120 0.00001 -0.00004 -0.00000 -0.00005 2.12115 A64 2.09221 -0.00002 -0.00002 0.00000 -0.00002 2.09220 A65 2.06977 0.00001 0.00006 0.00000 0.00007 2.06984 A66 2.01528 0.00007 0.00019 -0.00011 0.00008 2.01536 A67 2.11550 -0.00004 -0.00012 0.00006 -0.00007 2.11544 A68 2.15237 -0.00003 -0.00007 0.00005 -0.00001 2.15235 A69 2.11167 -0.00001 -0.00002 -0.00002 -0.00004 2.11163 A70 2.09756 0.00001 0.00007 -0.00002 0.00006 2.09761 A71 2.07396 0.00000 -0.00005 0.00004 -0.00001 2.07395 A72 2.11114 0.00003 0.00003 0.00003 0.00006 2.11120 A73 2.07344 -0.00000 0.00005 -0.00001 0.00004 2.07348 A74 2.09861 -0.00003 -0.00008 -0.00002 -0.00010 2.09851 A75 2.09270 -0.00003 -0.00013 0.00001 -0.00012 2.09258 A76 2.09995 0.00000 -0.00002 -0.00000 -0.00002 2.09993 A77 2.09053 0.00003 0.00015 -0.00000 0.00015 2.09068 A78 2.09292 -0.00004 -0.00015 -0.00004 -0.00018 2.09274 A79 2.10057 0.00002 0.00002 0.00003 0.00005 2.10062 A80 2.08969 0.00003 0.00012 0.00001 0.00013 2.08982 A81 2.08817 0.00005 0.00021 0.00001 0.00023 2.08839 A82 2.09717 0.00000 -0.00016 0.00004 -0.00011 2.09705 A83 2.09785 -0.00005 -0.00005 -0.00006 -0.00011 2.09774 A84 3.14330 -0.00010 0.00253 -0.00286 -0.00032 3.14298 A85 3.14198 0.00001 0.00015 -0.00056 -0.00040 3.14157 D1 0.00786 0.00001 0.00014 -0.00009 0.00005 0.00790 D2 -3.13019 0.00001 0.00010 0.00001 0.00011 -3.13007 D3 -0.00655 -0.00001 0.00000 0.00005 0.00005 -0.00650 D4 -3.13837 -0.00000 0.00044 0.00027 0.00071 -3.13766 D5 -2.88474 0.00003 0.00046 0.00094 0.00140 -2.88333 D6 -0.80950 0.00003 0.00029 0.00092 0.00121 -0.80829 D7 1.31336 0.00003 0.00068 0.00081 0.00150 1.31486 D8 3.00597 0.00000 -0.00029 -0.00008 -0.00037 3.00560 D9 0.01572 -0.00001 -0.00010 0.00000 -0.00010 0.01563 D10 -1.03437 0.00001 -0.00113 0.00020 -0.00093 -1.03530 D11 1.05167 -0.00002 -0.00160 0.00005 -0.00154 1.05012 D12 3.10638 -0.00002 -0.00169 0.00006 -0.00162 3.10476 D13 1.92099 0.00001 -0.00139 0.00008 -0.00131 1.91969 D14 -2.27616 -0.00002 -0.00185 -0.00006 -0.00192 -2.27807 D15 -0.22144 -0.00002 -0.00194 -0.00006 -0.00200 -0.22344 D16 -0.02238 0.00000 0.00008 -0.00004 0.00005 -0.02234 D17 3.12778 0.00002 0.00026 0.00044 0.00070 3.12849 D18 -2.99271 0.00001 0.00032 0.00009 0.00041 -2.99230 D19 0.15746 0.00003 0.00050 0.00056 0.00107 0.15853 D20 -0.00675 -0.00001 -0.00024 0.00011 -0.00013 -0.00688 D21 3.13112 -0.00001 -0.00020 0.00000 -0.00020 3.13092 D22 0.00155 0.00000 0.00024 -0.00008 0.00017 0.00171 D23 3.13966 0.00001 0.00028 -0.00013 0.00015 3.13981 D24 -0.00460 0.00001 0.00008 0.00003 0.00012 -0.00448 D25 3.12851 0.00000 0.00002 0.00001 0.00003 3.12854 D26 0.01800 0.00000 -0.00003 0.00005 0.00002 0.01803 D27 -3.13264 -0.00002 -0.00022 -0.00045 -0.00067 -3.13332 D28 -0.00816 -0.00001 -0.00004 -0.00006 -0.00009 -0.00826 D29 -3.14107 -0.00000 0.00003 -0.00003 -0.00001 -3.14108 D30 -0.95232 -0.00000 -0.00017 0.00010 -0.00007 -0.95239 D31 1.21702 -0.00001 -0.00034 0.00014 -0.00019 1.21683 D32 -3.02062 -0.00000 -0.00026 0.00010 -0.00016 -3.02078 D33 -3.01157 0.00001 -0.00015 0.00029 0.00014 -3.01143 D34 -0.84223 -0.00000 -0.00032 0.00033 0.00002 -0.84222 D35 1.20331 0.00001 -0.00024 0.00029 0.00005 1.20336 D36 1.14427 -0.00001 -0.00022 0.00007 -0.00016 1.14411 D37 -2.96957 -0.00002 -0.00039 0.00011 -0.00028 -2.96986 D38 -0.92403 -0.00001 -0.00031 0.00006 -0.00025 -0.92428 D39 1.28254 -0.00001 0.00059 -0.00083 -0.00025 1.28229 D40 -0.80474 0.00002 0.00096 -0.00063 0.00033 -0.80441 D41 -2.90640 0.00001 0.00110 -0.00068 0.00042 -2.90598 D42 -2.96229 -0.00004 0.00048 -0.00095 -0.00047 -2.96277 D43 1.23361 -0.00001 0.00085 -0.00075 0.00010 1.23372 D44 -0.86805 -0.00001 0.00099 -0.00080 0.00020 -0.86785 D45 -0.84298 -0.00002 0.00030 -0.00065 -0.00035 -0.84333 D46 -2.93026 0.00001 0.00067 -0.00045 0.00022 -2.93003 D47 1.25127 0.00001 0.00081 -0.00049 0.00031 1.25158 D48 -3.05350 -0.00001 -0.00008 -0.00075 -0.00083 -3.05433 D49 0.07757 -0.00001 0.00050 -0.00098 -0.00049 0.07708 D50 1.17526 0.00001 0.00006 -0.00073 -0.00068 1.17458 D51 -1.97685 0.00001 0.00063 -0.00097 -0.00034 -1.97719 D52 -0.94858 -0.00001 0.00022 -0.00098 -0.00076 -0.94934 D53 2.18249 -0.00001 0.00080 -0.00122 -0.00042 2.18207 D54 1.11447 0.00000 0.00033 0.00029 0.00062 1.11509 D55 -0.98423 -0.00000 0.00021 0.00029 0.00049 -0.98373 D56 -3.07732 0.00001 0.00028 0.00030 0.00058 -3.07675 D57 -1.07073 0.00001 0.00041 0.00028 0.00069 -1.07003 D58 3.11376 -0.00000 0.00028 0.00028 0.00056 3.11432 D59 1.02067 0.00001 0.00035 0.00029 0.00064 1.02131 D60 -3.13503 0.00001 0.00024 0.00039 0.00063 -3.13440 D61 1.04946 0.00000 0.00012 0.00038 0.00050 1.04996 D62 -1.04364 0.00001 0.00019 0.00039 0.00058 -1.04306 D63 1.77289 0.00002 0.00027 0.00106 0.00133 1.77422 D64 -1.36473 0.00003 0.00023 0.00117 0.00140 -1.36333 D65 -2.33625 0.00002 0.00024 0.00108 0.00132 -2.33492 D66 0.80932 0.00002 0.00020 0.00120 0.00140 0.81072 D67 -0.25514 0.00001 0.00039 0.00100 0.00139 -0.25375 D68 2.89043 0.00002 0.00035 0.00111 0.00146 2.89189 D69 -0.00059 0.00001 0.00066 -0.00003 0.00064 0.00005 D70 3.12789 0.00001 0.00065 -0.00008 0.00057 3.12846 D71 -3.13213 0.00001 0.00011 0.00020 0.00031 -3.13182 D72 -0.00366 0.00001 0.00009 0.00015 0.00025 -0.00341 D73 -3.13079 -0.00000 -0.00056 0.00009 -0.00047 -3.13126 D74 0.01689 -0.00000 -0.00065 0.00012 -0.00053 0.01635 D75 0.00092 -0.00000 -0.00002 -0.00013 -0.00015 0.00077 D76 -3.13458 -0.00000 -0.00011 -0.00011 -0.00021 -3.13480 D77 3.13274 -0.00001 -0.00005 -0.00012 -0.00017 3.13257 D78 -0.00695 -0.00000 -0.00001 -0.00007 -0.00008 -0.00703 D79 0.00404 -0.00000 -0.00003 -0.00007 -0.00010 0.00394 D80 -3.13565 -0.00000 0.00000 -0.00002 -0.00002 -3.13567 D81 0.00120 -0.00000 -0.00012 0.00004 -0.00008 0.00112 D82 -3.14051 0.00000 0.00011 0.00003 0.00014 -3.14036 D83 3.13658 -0.00000 -0.00003 0.00001 -0.00002 3.13657 D84 -0.00512 0.00000 0.00021 0.00000 0.00021 -0.00491 D85 0.00439 0.00000 -0.00014 0.00000 -0.00013 0.00426 D86 3.13516 -0.00000 -0.00062 -0.00024 -0.00086 3.13430 D87 -3.13346 -0.00000 -0.00017 0.00007 -0.00011 -3.13357 D88 -0.00269 -0.00001 -0.00066 -0.00018 -0.00084 -0.00353 D89 -3.13394 -0.00002 -0.00422 -0.00091 -0.00513 -3.13907 D90 0.00726 -0.00002 -0.00418 -0.00089 -0.00507 0.00220 D91 0.00375 -0.00001 -0.00419 -0.00097 -0.00516 -0.00141 D92 -3.13823 -0.00001 -0.00415 -0.00095 -0.00509 3.13986 D93 3.14134 -0.00000 -0.00015 0.00004 -0.00011 3.14124 D94 -0.00167 -0.00000 -0.00011 -0.00004 -0.00015 -0.00183 D95 -0.00216 -0.00001 -0.00018 -0.00001 -0.00019 -0.00236 D96 3.13800 -0.00000 -0.00015 -0.00009 -0.00024 3.13776 D97 3.13934 0.00001 0.00022 -0.00003 0.00019 3.13953 D98 -0.00082 0.00001 0.00019 0.00005 0.00024 -0.00058 D99 -0.00215 0.00000 -0.00001 -0.00002 -0.00003 -0.00217 D100 3.14089 -0.00000 -0.00004 0.00006 0.00002 3.14091 D101 3.14057 -0.00000 -0.00021 -0.00006 -0.00027 3.14030 D102 -0.00030 -0.00001 -0.00064 -0.00014 -0.00077 -0.00108 D103 -0.00064 -0.00000 -0.00025 -0.00008 -0.00033 -0.00097 D104 -3.14152 -0.00001 -0.00068 -0.00016 -0.00084 3.14083 D105 -3.14018 0.00000 0.00020 0.00005 0.00024 -3.13994 D106 0.00160 -0.00000 0.00011 0.00004 0.00015 0.00175 D107 0.00104 0.00000 0.00024 0.00007 0.00030 0.00134 D108 -3.14036 0.00000 0.00015 0.00006 0.00021 -3.14015 D109 -0.00019 0.00000 0.00009 0.00002 0.00012 -0.00007 D110 -3.14115 -0.00000 -0.00010 -0.00000 -0.00010 -3.14125 D111 3.14069 0.00000 0.00051 0.00010 0.00062 3.14131 D112 -0.00027 0.00000 0.00032 0.00007 0.00040 0.00013 D113 -0.00059 -0.00000 -0.00007 -0.00000 -0.00007 -0.00065 D114 3.14100 0.00000 -0.00007 -0.00002 -0.00009 3.14090 D115 3.14081 0.00000 0.00003 0.00000 0.00003 3.14084 D116 -0.00079 0.00000 0.00002 -0.00002 0.00000 -0.00079 D117 0.00065 0.00000 0.00008 0.00004 0.00012 0.00078 D118 -3.14067 0.00000 0.00001 0.00004 0.00005 -3.14061 D119 -3.14157 0.00000 0.00027 0.00007 0.00034 -3.14122 D120 0.00030 0.00000 0.00020 0.00007 0.00027 0.00057 D121 -0.00027 -0.00000 -0.00010 -0.00005 -0.00015 -0.00042 D122 3.14105 -0.00000 -0.00003 -0.00005 -0.00008 3.14097 D123 3.14133 -0.00000 -0.00009 -0.00003 -0.00012 3.14121 D124 -0.00053 -0.00000 -0.00002 -0.00004 -0.00005 -0.00059 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.018877 0.000006 NO RMS Displacement 0.002842 0.000004 NO Predicted change in Energy=-6.234988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762302 -1.440456 2.593832 2 9 0 -3.564402 -1.046541 1.717631 3 9 0 -6.943706 -1.000779 -1.530445 4 8 0 -0.807272 0.403773 -1.190813 5 7 0 -2.263613 1.997706 0.869872 6 7 0 1.602296 -1.022294 0.197544 7 7 0 -2.040201 2.791732 -0.212751 8 7 0 -3.946849 3.408899 0.851821 9 7 0 8.796918 0.573811 -1.741656 10 6 0 -1.524399 -0.142411 -0.103636 11 6 0 -0.840953 -1.496773 0.252865 12 6 0 -1.432221 0.832332 1.092840 13 6 0 -2.985375 -0.385988 -0.485548 14 6 0 -0.756826 -2.406205 -0.968238 15 6 0 0.518298 -1.302992 0.860696 16 6 0 -3.939854 -0.824844 0.432546 17 6 0 -3.436326 -0.164401 -1.788649 18 6 0 2.691721 -0.891053 1.030947 19 6 0 -5.271225 -1.038511 0.116353 20 6 0 -4.761755 -0.366356 -2.159798 21 6 0 -3.406189 2.371422 1.474604 22 6 0 2.419215 -1.081421 2.366908 23 6 0 -5.657535 -0.801302 -1.194914 24 6 0 4.000475 -0.577087 0.455005 25 6 0 -3.079028 3.617795 -0.168409 26 6 0 5.142623 -0.435793 1.260235 27 6 0 4.132105 -0.410952 -0.933019 28 6 0 6.374223 -0.140442 0.703828 29 6 0 5.359371 -0.115634 -1.501870 30 6 0 6.493615 0.022229 -0.686541 31 6 0 7.758401 0.325004 -1.264946 32 1 0 -1.479380 -1.966639 1.009615 33 1 0 -0.393143 1.155267 1.203741 34 1 0 -1.758950 0.370692 2.025398 35 1 0 -0.118686 -1.958890 -1.731727 36 1 0 -1.748694 -2.571371 -1.396536 37 1 0 -0.336653 -3.375919 -0.692765 38 1 0 -1.071331 1.338631 -1.261174 39 1 0 -2.713930 0.171139 -2.525042 40 1 0 -5.976441 -1.374766 0.866006 41 1 0 -5.099944 -0.192133 -3.174510 42 1 0 -3.787956 1.869411 2.353028 43 1 0 3.093072 -1.040023 3.210807 44 1 0 -3.201929 4.402963 -0.901210 45 1 0 5.070226 -0.558085 2.336391 46 1 0 3.252183 -0.517960 -1.557802 47 1 0 7.249334 -0.034029 1.335961 48 1 0 5.449984 0.010062 -2.575700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432073 0.000000 3 F 8.751316 4.687407 0.000000 4 O 4.493137 4.261951 6.304279 0.000000 5 N 4.893787 3.417336 6.054395 2.984623 0.000000 6 N 2.573450 5.385724 8.718977 3.125255 4.951533 7 N 5.800203 4.558718 6.337493 2.859907 1.361053 8 N 6.980469 4.554870 5.839658 4.802091 2.196605 9 N 9.349266 12.938100 15.820594 9.621476 11.453510 10 C 3.766996 2.880291 5.669344 1.412282 2.464600 11 C 2.837909 3.124968 6.377288 2.386926 3.823093 12 C 3.497781 2.909764 6.373256 2.406096 1.448801 13 C 4.963825 2.371834 4.139827 2.421828 2.835507 14 C 3.991085 4.116438 6.369363 2.819230 5.004346 15 C 1.755618 4.179539 7.841581 2.979744 4.316679 16 C 5.211565 1.357039 3.592689 3.736023 3.311771 17 C 6.201848 3.617813 3.614957 2.755386 3.621836 18 C 2.543051 6.295616 9.970668 4.342320 5.738136 19 C 6.534747 2.340384 2.347458 4.869881 4.339601 20 C 7.366539 4.114700 2.357856 4.143666 4.583493 21 C 5.758421 3.430243 5.737253 4.210756 1.345676 22 C 1.710485 6.018842 10.142000 5.027266 5.800950 23 C 7.481806 3.595033 1.344101 4.997727 4.859680 24 C 3.975645 7.683878 11.130886 5.175446 6.785313 25 C 6.926160 5.054578 6.174309 4.066463 2.089885 26 C 4.687754 8.740396 12.417184 6.489512 7.805551 27 C 4.985391 8.164933 11.107583 5.012752 7.068044 28 C 6.062657 10.031206 13.531422 7.447128 8.900082 29 C 6.297854 9.532339 12.334910 6.196291 8.258405 30 C 6.763744 10.396442 13.502604 7.328221 9.111200 31 C 8.182445 11.789095 14.764150 8.566356 10.382492 32 H 2.794950 2.386458 6.102758 3.303402 4.043585 33 H 3.163097 3.894730 7.418502 2.543646 2.078420 34 H 3.155961 2.315800 6.434800 3.354222 2.058421 35 H 4.444701 4.960182 6.894882 2.519705 5.198430 36 H 4.848412 3.914069 5.428890 3.127312 5.126228 37 H 3.969312 4.653426 7.070795 3.841302 5.918686 38 H 5.093781 4.558259 6.326937 0.973981 2.529283 39 H 6.394082 4.495143 4.500402 2.338723 3.881311 40 H 6.957036 2.578939 2.611215 5.840720 5.015842 41 H 8.318533 5.198167 2.599291 4.766255 5.403442 42 H 5.631879 2.992738 5.768718 4.857096 2.130688 43 H 2.444073 6.822872 11.100357 6.055699 6.588008 44 H 7.878833 6.056964 6.602822 4.670308 3.130884 45 H 4.404891 8.670540 12.628657 6.921801 7.903666 46 H 4.928140 7.581140 10.207351 4.178929 6.530404 47 H 6.755876 10.867739 14.511832 8.454890 9.738652 48 H 7.127581 10.040331 12.478698 6.420761 8.678840 6 7 8 9 10 6 N 0.000000 7 N 5.289889 0.000000 8 N 7.131378 2.269254 0.000000 9 N 7.620409 11.166910 13.310426 0.000000 10 C 3.262074 2.981133 4.403744 10.475002 0.000000 11 C 2.489509 4.477306 5.837033 10.057534 1.558361 12 C 3.667354 2.431760 3.608343 10.617743 1.546019 13 C 4.681690 3.326511 4.136926 11.887870 1.529586 14 C 2.973166 5.407066 6.877811 10.037564 2.541942 15 C 1.301389 4.946208 6.491497 8.878635 2.539586 16 C 5.550643 4.135785 4.254459 12.996490 2.566637 17 C 5.483489 3.629234 4.472269 12.255587 2.548570 18 C 1.377908 6.123788 7.911528 6.863424 4.429832 19 C 6.874020 5.021812 4.698334 14.281612 3.858769 20 C 6.818245 4.601235 4.897598 13.597661 3.841670 21 C 6.183293 2.211279 1.325341 12.747218 3.514446 22 C 2.318835 6.445336 7.936324 7.764998 4.747360 23 C 7.395467 5.192268 4.984111 14.530006 4.325255 24 C 2.452704 6.948713 8.899747 5.399606 5.570033 25 C 6.601450 1.327971 1.355588 12.360382 4.069424 26 C 3.742621 8.011215 9.877599 4.835754 6.811418 27 C 2.837577 6.990946 9.112980 4.835715 5.723288 28 C 4.879065 8.957695 10.915322 3.515679 7.939789 29 C 4.222043 8.054084 10.225845 3.514195 7.024391 30 C 5.079137 8.984467 11.083292 2.592820 8.040860 31 C 6.469290 10.158959 12.288367 1.169476 9.366830 32 H 3.323850 4.944775 5.916900 10.937352 2.137560 33 H 3.120253 2.719792 4.222739 9.668023 2.161699 34 H 4.071786 3.309056 3.923631 11.209741 2.202516 35 H 2.749741 5.344896 7.081151 9.268369 2.815369 36 H 4.021177 5.499927 6.756525 11.010050 2.760751 37 H 3.176748 6.416573 7.839197 10.006131 3.494766 38 H 3.853584 2.037008 4.125452 9.909498 1.933559 39 H 5.240855 3.559228 4.838014 11.544499 2.715971 40 H 7.616320 5.832444 5.196431 15.127755 4.720125 41 H 7.548505 5.199758 5.523441 13.991516 4.713518 42 H 6.485591 3.238603 2.156129 13.297521 3.899528 43 H 3.361917 7.263167 8.655531 7.724326 5.754328 44 H 7.329479 2.102297 2.148532 12.623038 4.910260 45 H 4.100817 8.263025 9.962357 5.639139 7.043835 46 H 2.461243 6.385338 8.547079 5.654189 5.007132 47 H 5.844801 9.832543 11.723594 3.498029 8.891715 48 H 4.854002 8.332112 10.564112 3.495056 7.401106 11 12 13 14 15 11 C 0.000000 12 C 2.545562 0.000000 13 C 2.525399 2.527429 0.000000 14 C 1.524872 3.897733 3.046423 0.000000 15 C 1.501524 2.901383 3.863805 2.487573 0.000000 16 C 3.175998 3.077409 1.395178 3.820283 4.504116 17 C 3.560751 3.648683 1.396614 3.588659 4.894330 18 C 3.667709 4.469986 5.897818 4.264376 2.218658 19 C 4.456002 4.380815 2.452179 4.840116 5.843165 20 C 4.740409 4.806486 2.441112 4.649759 6.154644 21 C 4.799585 2.532014 3.409192 5.984339 5.411081 22 C 3.907735 4.485450 6.150587 4.792232 2.435417 23 C 5.077323 5.075023 2.795734 5.161787 6.528257 24 C 4.932151 5.648671 7.051472 5.291806 3.580095 25 C 5.598683 3.472971 4.017415 6.505453 6.181744 26 C 6.159842 6.698114 8.313518 6.606975 4.721869 27 C 5.226531 6.050750 7.131575 5.280523 4.131918 28 C 7.355390 7.876432 9.438060 7.666900 5.972268 29 C 6.590193 7.331908 8.410754 6.552812 5.516114 30 C 7.548889 8.163414 9.489904 7.651505 6.313047 31 C 8.920286 9.501792 10.795447 8.947437 7.719314 32 H 1.095917 2.800605 2.646127 2.151094 2.110290 33 H 2.852720 1.093740 3.456707 4.187342 2.644133 34 H 2.733500 1.090655 2.895088 4.204434 3.056732 35 H 2.161903 4.182639 3.499269 1.090976 2.748928 36 H 2.167781 4.228752 2.671176 1.092941 3.441385 37 H 2.163267 4.700854 3.999793 1.092142 2.727858 38 H 3.222562 2.434740 2.690627 3.769419 3.742649 39 H 3.742557 3.894743 2.131574 3.591183 4.907502 40 H 5.173400 5.056943 3.427952 5.627850 6.495138 41 H 5.620319 5.719440 3.426295 5.350927 7.005821 42 H 4.942338 2.865850 3.713283 6.204792 5.552929 43 H 4.943136 5.335707 7.144110 5.844021 3.495946 44 H 6.458559 4.456177 4.811832 7.235178 7.035789 45 H 6.337528 6.764724 8.537310 6.949148 4.842790 46 H 4.581522 5.549128 6.330424 4.470482 3.733568 47 H 8.292494 8.728063 10.401492 8.662283 6.866075 48 H 7.060256 7.842133 8.699475 6.851771 6.152596 16 17 18 19 20 16 C 0.000000 17 C 2.371378 0.000000 18 C 6.658848 6.784622 0.000000 19 C 1.384984 2.785670 8.016654 0.000000 20 C 2.757895 1.391151 8.124683 2.427389 0.000000 21 C 3.403938 4.132811 6.930013 4.117141 4.747827 22 C 6.651718 7.238573 1.376696 8.013096 8.518728 23 C 2.366350 2.385777 8.641330 1.387417 1.386579 24 C 7.944225 7.778837 1.463941 9.289350 9.146491 25 C 4.564998 4.130114 7.420896 5.154416 4.761371 26 C 9.128407 9.108661 2.503349 10.493807 10.478462 27 C 8.197109 7.620632 2.482411 9.482491 8.978181 28 C 10.340319 10.122247 3.772433 11.694791 11.500496 29 C 9.524732 8.800505 3.759361 10.792586 10.145587 30 C 10.527448 9.992657 4.270626 11.839817 11.358030 31 C 11.876565 11.217650 5.693959 13.173394 12.571120 32 H 2.773200 3.861085 4.307600 4.004676 4.835295 33 H 4.134578 4.467312 3.705896 5.458091 5.719572 34 H 2.953443 4.200818 4.731744 4.238677 5.203455 35 H 4.535578 3.772289 4.083017 5.550780 4.927221 36 H 3.346204 2.965697 5.332300 4.128768 3.810932 37 H 4.556025 4.595952 4.279812 5.519796 5.548980 38 H 3.972120 2.851410 4.938205 5.018715 4.163381 39 H 3.352939 1.084766 6.557009 3.870398 2.148463 40 H 2.153599 3.868379 8.683214 1.082763 3.412893 41 H 3.841482 2.165411 8.881688 3.402274 1.083681 42 H 3.312149 4.627474 7.166190 3.957122 5.129574 43 H 7.564858 8.270085 2.221500 8.918359 9.539158 44 H 5.445495 4.658681 8.154444 5.909913 5.173346 45 H 9.212889 9.462154 2.733558 10.587965 10.812971 46 H 7.468672 6.701823 2.674871 8.701853 8.037947 47 H 11.253421 11.133890 4.647511 12.619859 12.513874 48 H 9.895234 8.922801 4.629031 11.103647 10.227135 21 22 23 24 25 21 C 0.000000 22 C 6.830349 0.000000 23 C 4.718163 8.831701 0.000000 24 C 8.036913 2.531820 9.800493 0.000000 25 C 2.088054 7.664277 5.218317 8.252578 0.000000 26 C 9.000478 3.009737 11.081731 1.404586 9.277292 27 C 8.388333 3.777968 9.800919 1.404114 8.295533 28 C 10.127192 4.392422 12.198572 2.426366 10.210245 29 C 9.585400 4.954261 11.042489 2.426704 9.323260 30 C 10.401701 5.209830 12.189630 2.806786 10.238752 31 C 11.676516 6.608729 13.463313 4.230131 11.379575 32 H 4.769442 4.221954 4.865690 5.680428 5.927269 33 H 3.260498 3.776916 6.107007 4.781792 3.893689 34 H 2.649470 4.436477 5.190660 6.044452 4.135102 35 H 6.311880 4.899969 5.683927 4.864017 6.504383 36 H 5.951633 5.809899 4.295677 6.360685 6.448555 37 H 6.866692 4.713930 5.932334 5.287865 7.530444 38 H 3.742018 5.586013 5.061321 5.686692 3.227936 39 H 4.617102 7.200643 3.373380 7.384020 4.191235 40 H 4.583722 8.533803 2.162858 10.017189 5.864356 41 H 5.572690 9.382745 2.144946 9.805059 5.257023 42 H 1.081383 6.872887 4.818291 8.381379 3.149138 43 H 7.542729 1.080723 9.800025 2.938050 8.438554 44 H 3.132631 8.506253 5.762000 8.860861 1.081015 45 H 9.009679 2.702346 11.296642 2.164334 9.493279 46 H 7.866252 4.051503 8.921605 2.148215 7.688895 47 H 10.924541 5.048756 13.175026 3.409704 11.057758 48 H 10.020618 5.899684 11.222382 3.410424 9.568429 26 27 28 29 30 26 C 0.000000 27 C 2.414979 0.000000 28 C 1.383351 2.789182 0.000000 29 C 2.789032 1.384553 2.428094 0.000000 30 C 2.413482 2.413530 1.404934 1.403666 0.000000 31 C 3.714518 3.715082 2.451256 2.450641 1.423344 32 H 6.801266 6.138628 8.068927 7.516800 8.390541 33 H 5.760154 5.243725 6.908402 6.482818 7.230793 34 H 6.990537 6.638353 8.255684 7.959185 8.693726 35 H 6.241236 4.593829 7.169138 5.784421 6.981387 36 H 7.688262 6.282201 8.735143 7.521058 8.669862 37 H 6.517747 5.368291 7.579884 6.612775 7.628893 38 H 6.936808 5.499497 7.841248 6.597480 7.700099 39 H 8.741974 7.052769 9.649726 8.142930 9.390481 40 H 11.165602 10.312522 12.413249 11.648728 12.643745 41 H 11.164072 9.502783 12.112006 10.592490 11.859449 42 H 9.287810 8.872740 10.489483 10.122956 10.879419 43 H 2.893179 4.318172 4.226126 5.310360 5.280283 44 H 9.885189 8.772847 10.720139 9.699194 10.641452 45 H 1.085499 3.404521 2.130750 3.874482 3.391300 46 H 3.394385 1.084466 3.873580 2.145981 3.399674 47 H 2.146015 3.873946 1.084774 3.410557 2.159812 48 H 3.873971 2.147664 3.410597 1.084952 2.158295 31 32 33 34 35 31 C 0.000000 32 H 9.785798 0.000000 33 H 8.557536 3.311177 0.000000 34 H 10.070175 2.563804 1.776543 0.000000 35 H 8.214776 3.060474 4.288387 4.715231 0.000000 36 H 9.939374 2.495555 4.742023 4.512813 1.773249 37 H 8.919312 2.487970 4.912389 4.842358 1.770571 38 H 8.887723 4.030856 2.563077 3.494464 3.464477 39 H 10.548992 4.311381 4.500931 4.653849 3.449878 40 H 14.002716 4.538116 6.139083 4.709357 6.434494 41 H 13.009646 5.810702 6.567993 6.206291 5.478684 42 H 12.198086 4.674351 3.654534 2.543691 6.693628 43 H 6.607644 5.158602 4.582719 5.190128 5.965597 44 H 11.700038 6.869517 4.782011 5.187142 7.118239 45 H 4.579930 6.829473 5.836684 6.899057 6.740671 46 H 4.593730 5.574763 4.869723 6.224185 3.670052 47 H 2.674467 8.946057 7.735591 9.043689 8.209964 48 H 2.673210 8.048472 7.052503 8.559724 5.966501 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.970550 4.805187 0.000000 39 H 3.118744 4.646536 2.378767 0.000000 40 H 4.942146 6.183978 5.995625 4.953080 0.000000 41 H 4.478040 6.243755 4.715275 2.499367 4.300306 42 H 6.159413 6.978670 4.552388 5.275720 4.186332 43 H 6.856773 5.697131 6.557352 8.251554 9.373698 44 H 7.141329 8.292422 3.749554 4.558872 6.648543 45 H 8.030301 6.808107 7.366053 9.206432 11.173981 46 H 5.408444 4.668615 4.714625 6.083166 9.580003 47 H 9.740079 8.534117 8.823988 10.687191 13.301863 48 H 7.737905 6.963869 6.783850 8.165659 12.013587 41 42 43 44 45 41 H 0.000000 42 H 6.043587 0.000000 43 H 10.421933 7.519917 0.000000 44 H 5.466741 4.165619 9.282340 0.000000 45 H 11.573085 9.184793 2.214951 10.174607 0.000000 46 H 8.513397 8.399862 4.799739 8.142614 4.297863 47 H 13.148156 11.246301 4.669217 11.572413 2.454385 48 H 10.568842 10.634335 6.335722 9.846680 4.959400 46 47 48 46 H 0.000000 47 H 4.958353 0.000000 48 H 2.478962 4.305891 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): 0.2935904 0.0604955 0.0594091 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6831708975 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000049 -0.000231 0.000001 Rot= 1.000000 -0.000142 0.000002 -0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1333 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3376 489. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982276 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000030695 -0.000028923 0.000037296 2 9 0.000007902 0.000014022 -0.000009930 3 9 -0.000045717 -0.000006695 -0.000024501 4 8 -0.000046439 -0.000033442 -0.000014392 5 7 -0.000028277 0.000034756 0.000058455 6 7 -0.000001735 0.000024156 -0.000011407 7 7 -0.000000698 0.000010053 -0.000007355 8 7 -0.000062338 0.000035069 0.000022054 9 7 0.000039729 -0.000012058 0.000020759 10 6 -0.000006359 -0.000010253 -0.000018284 11 6 -0.000005263 0.000012056 0.000053684 12 6 -0.000006301 -0.000041556 -0.000044127 13 6 0.000038449 -0.000011305 0.000034583 14 6 0.000003885 0.000030163 0.000028495 15 6 -0.000000287 0.000003918 -0.000089870 16 6 0.000044422 0.000018409 -0.000005692 17 6 0.000008633 0.000011482 0.000006350 18 6 0.000060203 0.000005591 0.000004776 19 6 -0.000061083 -0.000011081 -0.000042263 20 6 0.000007501 0.000015288 -0.000015640 21 6 0.000011862 -0.000036726 -0.000060504 22 6 -0.000059142 -0.000007727 -0.000007530 23 6 0.000059540 0.000002486 0.000066880 24 6 -0.000035203 -0.000005638 -0.000019574 25 6 0.000051333 -0.000041686 0.000016809 26 6 -0.000022045 0.000000289 0.000007166 27 6 -0.000007427 -0.000013679 0.000079242 28 6 0.000026372 0.000002181 -0.000030950 29 6 0.000025848 0.000008846 -0.000044212 30 6 0.000016556 -0.000017757 0.000067866 31 6 -0.000050572 0.000037649 -0.000056532 32 1 0.000018966 0.000003867 -0.000013072 33 1 0.000002334 0.000000724 -0.000001620 34 1 -0.000011535 -0.000013550 0.000010726 35 1 -0.000001478 -0.000006640 -0.000012517 36 1 -0.000010314 0.000003173 -0.000016275 37 1 -0.000001406 -0.000008534 -0.000001699 38 1 0.000031828 0.000015044 0.000019727 39 1 -0.000013010 -0.000001101 -0.000013477 40 1 0.000011095 0.000000432 0.000000116 41 1 0.000004016 0.000005059 0.000004488 42 1 0.000005387 0.000017835 0.000012577 43 1 -0.000007799 -0.000009541 -0.000002062 44 1 -0.000004323 -0.000000336 0.000011320 45 1 -0.000002016 0.000002811 -0.000002702 46 1 -0.000009890 0.000002223 -0.000007529 47 1 -0.000007719 -0.000002338 -0.000006884 48 1 0.000001818 0.000002986 0.000017233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089870 RMS 0.000027415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073946 RMS 0.000016540 Search for a local minimum. Step number 12 out of a maximum of 270 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= -9.55D-07 DEPred=-6.23D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00108 0.00365 0.00471 0.00614 0.00712 Eigenvalues --- 0.00984 0.01064 0.01291 0.01510 0.01607 Eigenvalues --- 0.01707 0.01753 0.01803 0.01898 0.01982 Eigenvalues --- 0.02036 0.02048 0.02117 0.02126 0.02144 Eigenvalues --- 0.02171 0.02172 0.02182 0.02190 0.02208 Eigenvalues --- 0.02213 0.02231 0.02240 0.02257 0.02262 Eigenvalues --- 0.02272 0.02339 0.02430 0.02457 0.02496 Eigenvalues --- 0.02742 0.02818 0.03909 0.04927 0.05094 Eigenvalues --- 0.05415 0.05641 0.05677 0.05785 0.06086 Eigenvalues --- 0.06742 0.07482 0.08630 0.09292 0.12815 Eigenvalues --- 0.15099 0.15962 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16019 0.16036 0.16142 0.16255 0.17025 Eigenvalues --- 0.17620 0.18953 0.20189 0.22012 0.22200 Eigenvalues --- 0.22442 0.22839 0.23245 0.23464 0.23897 Eigenvalues --- 0.24245 0.24487 0.24779 0.24881 0.25001 Eigenvalues --- 0.25019 0.25296 0.25514 0.26266 0.27196 Eigenvalues --- 0.27822 0.28166 0.28897 0.29403 0.29980 Eigenvalues --- 0.31193 0.32537 0.33265 0.33506 0.34325 Eigenvalues --- 0.34358 0.34525 0.34605 0.34860 0.35288 Eigenvalues --- 0.35354 0.35388 0.35399 0.35474 0.35543 Eigenvalues --- 0.35654 0.35793 0.35889 0.35996 0.36348 Eigenvalues --- 0.37140 0.39795 0.41430 0.42150 0.42255 Eigenvalues --- 0.42908 0.43060 0.44676 0.45141 0.46197 Eigenvalues --- 0.46735 0.46870 0.47005 0.47092 0.47528 Eigenvalues --- 0.47723 0.48222 0.48583 0.51326 0.52051 Eigenvalues --- 0.52863 0.53732 0.55130 0.58060 0.60876 Eigenvalues --- 0.62694 0.66305 1.22865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.20120155D-06. 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: 1.89836 0.48124 -1.98964 0.56107 -0.06889 RFO-DIIS coefs: 0.14554 0.02831 -0.05600 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00392613 RMS(Int)= 0.00000576 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31764 0.00003 0.00062 -0.00023 0.00039 3.31803 R2 3.23235 -0.00004 -0.00026 0.00006 -0.00020 3.23215 R3 2.56443 -0.00001 0.00013 -0.00005 0.00007 2.56450 R4 2.53998 0.00005 -0.00012 0.00011 -0.00002 2.53997 R5 2.66883 -0.00002 -0.00019 0.00007 -0.00013 2.66870 R6 1.84056 0.00000 -0.00005 0.00003 -0.00002 1.84054 R7 2.57202 -0.00001 -0.00008 0.00003 -0.00005 2.57197 R8 2.73784 0.00003 -0.00016 0.00012 -0.00003 2.73781 R9 2.54296 -0.00001 0.00024 -0.00012 0.00012 2.54308 R10 2.45927 0.00001 0.00001 -0.00002 -0.00000 2.45926 R11 2.60387 0.00002 0.00023 -0.00009 0.00014 2.60401 R12 2.50950 -0.00002 -0.00002 -0.00002 -0.00005 2.50946 R13 2.50453 0.00001 0.00003 -0.00003 -0.00000 2.50453 R14 2.56169 0.00002 0.00016 -0.00006 0.00010 2.56179 R15 2.20999 0.00002 0.00013 -0.00006 0.00007 2.21006 R16 2.94488 -0.00002 0.00043 -0.00030 0.00013 2.94500 R17 2.92155 -0.00003 -0.00001 0.00000 -0.00001 2.92155 R18 2.89050 -0.00007 0.00004 -0.00013 -0.00010 2.89040 R19 2.88159 -0.00002 -0.00002 -0.00002 -0.00004 2.88155 R20 2.83747 -0.00002 -0.00006 -0.00003 -0.00009 2.83738 R21 2.07098 -0.00002 -0.00022 0.00010 -0.00012 2.07086 R22 2.06687 0.00000 -0.00004 0.00004 0.00000 2.06687 R23 2.06104 0.00002 -0.00012 0.00007 -0.00005 2.06099 R24 2.63650 -0.00003 -0.00016 0.00004 -0.00012 2.63639 R25 2.63922 0.00000 0.00034 -0.00017 0.00017 2.63939 R26 2.06165 0.00000 0.00010 -0.00006 0.00005 2.06169 R27 2.06536 0.00001 -0.00008 0.00007 -0.00001 2.06535 R28 2.06385 0.00001 -0.00003 0.00004 0.00000 2.06385 R29 2.61724 0.00003 -0.00004 0.00007 0.00003 2.61727 R30 2.62889 -0.00001 -0.00017 0.00008 -0.00010 2.62880 R31 2.04991 -0.00000 -0.00004 0.00002 -0.00002 2.04989 R32 2.60158 0.00001 -0.00007 0.00004 -0.00003 2.60155 R33 2.76645 -0.00003 -0.00007 -0.00001 -0.00008 2.76637 R34 2.62184 -0.00004 0.00003 -0.00007 -0.00004 2.62180 R35 2.04613 -0.00001 0.00001 -0.00001 -0.00001 2.04612 R36 2.62025 0.00002 0.00019 -0.00008 0.00012 2.62037 R37 2.04786 -0.00001 0.00004 -0.00003 0.00001 2.04787 R38 2.04352 -0.00000 -0.00010 0.00005 -0.00005 2.04347 R39 2.04227 -0.00001 -0.00003 0.00001 -0.00002 2.04225 R40 2.65428 0.00000 0.00014 -0.00008 0.00006 2.65434 R41 2.65339 -0.00005 0.00015 -0.00013 0.00002 2.65341 R42 2.04282 -0.00000 -0.00005 0.00002 -0.00004 2.04279 R43 2.61415 0.00003 0.00006 0.00000 0.00006 2.61422 R44 2.05130 -0.00000 -0.00014 0.00008 -0.00006 2.05124 R45 2.61643 0.00003 -0.00008 0.00007 -0.00000 2.61642 R46 2.04934 0.00001 -0.00002 0.00003 0.00001 2.04935 R47 2.65494 -0.00002 0.00014 -0.00010 0.00003 2.65497 R48 2.04993 -0.00001 -0.00007 0.00003 -0.00005 2.04988 R49 2.65254 -0.00000 0.00012 -0.00007 0.00006 2.65260 R50 2.05026 -0.00002 -0.00006 0.00001 -0.00005 2.05021 R51 2.68973 0.00001 -0.00024 0.00015 -0.00009 2.68965 A1 1.55803 -0.00001 -0.00008 0.00000 -0.00007 1.55795 A2 1.86413 0.00001 0.00017 -0.00005 0.00012 1.86426 A3 2.09149 -0.00003 -0.00031 0.00005 -0.00026 2.09123 A4 1.91220 -0.00000 -0.00003 0.00002 -0.00001 1.91219 A5 2.26720 0.00004 0.00026 -0.00009 0.00017 2.26738 A6 1.95078 -0.00002 -0.00005 0.00001 -0.00003 1.95075 A7 1.78026 -0.00001 0.00000 -0.00007 -0.00006 1.78019 A8 1.78557 -0.00004 -0.00013 -0.00004 -0.00017 1.78540 A9 1.86452 -0.00003 -0.00010 0.00002 -0.00007 1.86445 A10 1.89826 0.00003 -0.00009 0.00020 0.00011 1.89838 A11 1.93305 0.00001 -0.00001 0.00003 0.00003 1.93307 A12 1.92278 0.00001 -0.00016 -0.00002 -0.00017 1.92261 A13 1.91518 0.00003 -0.00005 -0.00000 -0.00005 1.91513 A14 1.92899 -0.00004 0.00038 -0.00023 0.00014 1.92913 A15 1.93834 -0.00002 0.00016 -0.00011 0.00005 1.93839 A16 1.95785 -0.00000 -0.00003 -0.00004 -0.00007 1.95778 A17 1.84949 0.00001 -0.00015 0.00012 -0.00004 1.84945 A18 1.92964 0.00002 -0.00022 0.00021 -0.00001 1.92963 A19 1.90646 -0.00001 0.00013 -0.00009 0.00004 1.90650 A20 1.87880 -0.00001 0.00012 -0.00009 0.00003 1.87883 A21 1.93246 -0.00000 -0.00013 0.00012 -0.00001 1.93245 A22 1.89999 -0.00000 -0.00036 0.00019 -0.00017 1.89982 A23 1.87564 0.00000 0.00051 -0.00033 0.00018 1.87582 A24 1.89787 0.00001 -0.00047 0.00029 -0.00018 1.89768 A25 1.95735 -0.00001 0.00059 -0.00036 0.00024 1.95759 A26 1.89956 0.00000 -0.00016 0.00009 -0.00007 1.89950 A27 2.14032 -0.00004 0.00020 -0.00014 0.00005 2.14037 A28 2.11309 0.00003 -0.00003 0.00006 0.00003 2.11312 A29 2.02974 0.00000 -0.00016 0.00008 -0.00008 2.02965 A30 1.92639 0.00002 0.00022 -0.00006 0.00016 1.92655 A31 1.93250 0.00000 0.00010 -0.00004 0.00006 1.93256 A32 1.92707 -0.00000 -0.00020 0.00010 -0.00010 1.92697 A33 1.89500 -0.00001 -0.00000 -0.00004 -0.00005 1.89495 A34 1.89182 -0.00001 -0.00007 0.00004 -0.00004 1.89178 A35 1.89000 -0.00000 -0.00005 0.00001 -0.00004 1.88996 A36 1.98686 0.00000 -0.00008 0.00005 -0.00003 1.98684 A37 2.11220 -0.00006 -0.00015 -0.00010 -0.00025 2.11194 A38 2.18412 0.00006 0.00023 0.00005 0.00028 2.18440 A39 2.07746 -0.00002 -0.00010 0.00001 -0.00010 2.07737 A40 2.04536 0.00001 -0.00014 0.00008 -0.00006 2.04530 A41 2.16029 0.00001 0.00024 -0.00008 0.00016 2.16045 A42 2.13357 -0.00001 -0.00001 -0.00002 -0.00003 2.13354 A43 2.05720 0.00002 0.00006 0.00003 0.00008 2.05728 A44 2.09241 -0.00001 -0.00005 -0.00000 -0.00005 2.09236 A45 2.00123 -0.00001 -0.00001 -0.00003 -0.00004 2.00119 A46 2.08208 -0.00002 0.00013 -0.00009 0.00005 2.08213 A47 2.19987 0.00002 -0.00013 0.00012 -0.00001 2.19986 A48 2.04548 -0.00001 -0.00009 0.00000 -0.00008 2.04539 A49 2.11291 -0.00000 0.00004 -0.00004 0.00000 2.11291 A50 2.12480 0.00002 0.00005 0.00004 0.00008 2.12488 A51 2.06621 0.00000 0.00006 -0.00000 0.00006 2.06627 A52 2.12211 -0.00000 0.00000 -0.00001 -0.00001 2.12210 A53 2.09486 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1.02212 D60 -3.13440 0.00000 0.00080 -0.00004 0.00076 -3.13364 D61 1.04996 0.00000 0.00060 0.00007 0.00068 1.05064 D62 -1.04306 0.00001 0.00073 0.00003 0.00075 -1.04230 D63 1.77422 0.00002 0.00166 0.00019 0.00185 1.77607 D64 -1.36333 0.00002 0.00156 0.00052 0.00209 -1.36124 D65 -2.33492 0.00001 0.00168 0.00017 0.00185 -2.33307 D66 0.81072 0.00001 0.00158 0.00051 0.00209 0.81281 D67 -0.25375 0.00001 0.00179 0.00012 0.00191 -0.25184 D68 2.89189 0.00001 0.00169 0.00046 0.00215 2.89404 D69 0.00005 0.00000 0.00102 -0.00058 0.00044 0.00048 D70 3.12846 -0.00000 0.00088 -0.00050 0.00038 3.12884 D71 -3.13182 0.00001 0.00052 -0.00018 0.00034 -3.13148 D72 -0.00341 0.00001 0.00037 -0.00009 0.00029 -0.00312 D73 -3.13126 0.00000 -0.00075 0.00051 -0.00024 -3.13150 D74 0.01635 0.00001 -0.00083 0.00050 -0.00033 0.01602 D75 0.00077 -0.00000 -0.00025 0.00011 -0.00014 0.00063 D76 -3.13480 -0.00000 -0.00033 0.00009 -0.00023 -3.13503 D77 3.13257 -0.00001 -0.00027 0.00005 -0.00022 3.13235 D78 -0.00703 -0.00001 -0.00015 0.00005 -0.00010 -0.00713 D79 0.00394 -0.00000 -0.00013 -0.00003 -0.00017 0.00377 D80 -3.13567 -0.00000 -0.00001 -0.00003 -0.00004 -3.13571 D81 0.00112 -0.00000 -0.00010 -0.00001 -0.00010 0.00101 D82 -3.14036 0.00000 0.00023 -0.00015 0.00009 -3.14028 D83 3.13657 -0.00000 -0.00002 0.00001 -0.00001 3.13656 D84 -0.00491 -0.00000 0.00032 -0.00014 0.00018 -0.00473 D85 0.00426 0.00000 -0.00009 -0.00000 -0.00009 0.00417 D86 3.13430 -0.00000 -0.00114 -0.00004 -0.00118 3.13312 D87 -3.13357 0.00000 -0.00013 0.00025 0.00012 -3.13345 D88 -0.00353 -0.00000 -0.00118 0.00021 -0.00097 -0.00450 D89 -3.13907 -0.00001 -0.00701 -0.00004 -0.00705 3.13706 D90 0.00220 -0.00001 -0.00692 -0.00013 -0.00705 -0.00485 D91 -0.00141 -0.00001 -0.00696 -0.00030 -0.00726 -0.00868 D92 3.13986 -0.00001 -0.00687 -0.00039 -0.00726 3.13260 D93 3.14124 -0.00000 -0.00016 0.00006 -0.00011 3.14113 D94 -0.00183 -0.00000 -0.00025 0.00014 -0.00010 -0.00193 D95 -0.00236 -0.00000 -0.00029 0.00006 -0.00023 -0.00259 D96 3.13776 -0.00000 -0.00037 0.00014 -0.00023 3.13754 D97 3.13953 0.00000 0.00027 -0.00004 0.00024 3.13977 D98 -0.00058 0.00000 0.00036 -0.00013 0.00023 -0.00034 D99 -0.00217 0.00000 -0.00005 0.00010 0.00005 -0.00212 D100 3.14091 0.00000 0.00003 0.00001 0.00005 3.14095 D101 3.14030 -0.00000 -0.00036 -0.00009 -0.00044 3.13986 D102 -0.00108 -0.00000 -0.00106 -0.00002 -0.00108 -0.00216 D103 -0.00097 -0.00000 -0.00045 0.00000 -0.00044 -0.00142 D104 3.14083 -0.00000 -0.00115 0.00007 -0.00108 3.13975 D105 -3.13994 0.00000 0.00033 0.00006 0.00039 -3.13955 D106 0.00175 0.00000 0.00019 0.00008 0.00027 0.00202 D107 0.00134 0.00000 0.00042 -0.00002 0.00039 0.00173 D108 -3.14015 0.00000 0.00028 -0.00001 0.00027 -3.13988 D109 -0.00007 0.00000 0.00016 0.00004 0.00020 0.00013 D110 -3.14125 -0.00000 -0.00015 0.00003 -0.00011 -3.14137 D111 3.14131 0.00000 0.00086 -0.00003 0.00083 -3.14105 D112 0.00013 0.00000 0.00055 -0.00003 0.00051 0.00064 D113 -0.00065 -0.00000 -0.00010 0.00000 -0.00010 -0.00075 D114 3.14090 0.00000 -0.00012 -0.00000 -0.00013 3.14077 D115 3.14084 -0.00000 0.00004 -0.00001 0.00002 3.14086 D116 -0.00079 0.00000 0.00002 -0.00002 -0.00001 -0.00079 D117 0.00078 -0.00000 0.00016 -0.00005 0.00010 0.00088 D118 -3.14061 -0.00000 0.00005 -0.00007 -0.00002 -3.14063 D119 -3.14122 0.00000 0.00047 -0.00005 0.00042 -3.14081 D120 0.00057 0.00000 0.00037 -0.00007 0.00030 0.00087 D121 -0.00042 0.00000 -0.00019 0.00004 -0.00015 -0.00057 D122 3.14097 0.00000 -0.00008 0.00005 -0.00003 3.14094 D123 3.14121 -0.00000 -0.00017 0.00004 -0.00012 3.14109 D124 -0.00059 0.00000 -0.00006 0.00006 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.026531 0.000006 NO RMS Displacement 0.003927 0.000004 NO Predicted change in Energy=-5.362092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762227 -1.446097 2.592412 2 9 0 -3.563948 -1.046598 1.717765 3 9 0 -6.944587 -0.999103 -1.528946 4 8 0 -0.807379 0.402674 -1.191483 5 7 0 -2.261275 1.997338 0.870349 6 7 0 1.601582 -1.022709 0.196647 7 7 0 -2.036177 2.792245 -0.211245 8 7 0 -3.944096 3.409191 0.851483 9 7 0 8.796253 0.576811 -1.739773 10 6 0 -1.524383 -0.143121 -0.104116 11 6 0 -0.841638 -1.498061 0.251829 12 6 0 -1.430861 0.831156 1.092630 13 6 0 -2.985628 -0.385727 -0.485408 14 6 0 -0.758248 -2.407182 -0.969529 15 6 0 0.517807 -1.305185 0.859402 16 6 0 -3.939885 -0.824539 0.432845 17 6 0 -3.437158 -0.163340 -1.788269 18 6 0 2.691094 -0.892565 1.030236 19 6 0 -5.271474 -1.037806 0.117238 20 6 0 -4.762790 -0.364695 -2.158832 21 6 0 -3.404568 2.370932 1.473944 22 6 0 2.418804 -1.085825 2.365808 23 6 0 -5.658286 -0.799971 -1.193746 24 6 0 3.999643 -0.576946 0.454837 25 6 0 -3.074730 3.618640 -0.167388 26 6 0 5.140181 -0.428445 1.261108 27 6 0 4.132739 -0.416494 -0.933726 28 6 0 6.371755 -0.132098 0.705092 29 6 0 5.359917 -0.120198 -1.502255 30 6 0 6.492578 0.024525 -0.685865 31 6 0 7.757271 0.328295 -1.263841 32 1 0 -1.480156 -1.967714 1.008544 33 1 0 -0.391454 1.153262 1.202867 34 1 0 -1.757231 0.369630 2.025339 35 1 0 -0.119381 -1.960500 -1.732817 36 1 0 -1.750171 -2.571143 -1.398150 37 1 0 -0.339281 -3.377447 -0.694157 38 1 0 -1.069514 1.338152 -1.260683 39 1 0 -2.715095 0.172414 -2.524876 40 1 0 -5.976401 -1.374102 0.867139 41 1 0 -5.101417 -0.189947 -3.173313 42 1 0 -3.787245 1.868483 2.351689 43 1 0 3.092874 -1.046761 3.209632 44 1 0 -3.196377 4.404499 -0.899629 45 1 0 5.066454 -0.545239 2.337752 46 1 0 3.254023 -0.528820 -1.559281 47 1 0 7.245559 -0.019990 1.338004 48 1 0 5.451671 0.000943 -2.576486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431749 0.000000 3 F 8.751021 4.687441 0.000000 4 O 4.494383 4.261782 6.304298 0.000000 5 N 4.895335 3.417692 6.055467 2.984613 0.000000 6 N 2.573609 5.384893 8.718672 3.124375 4.949366 7 N 5.801302 4.559812 6.340595 2.860221 1.361026 8 N 6.982416 4.555108 5.839730 4.801234 2.196718 9 N 9.349095 12.936948 15.820936 9.620847 11.449872 10 C 3.767970 2.880165 5.669343 1.412216 2.464580 11 C 2.837853 3.124702 6.376998 2.386864 3.823055 12 C 3.499266 2.909779 6.373672 2.406138 1.448784 13 C 4.964250 2.371745 4.139874 2.421753 2.835800 14 C 3.990357 4.116393 6.369178 2.819037 5.004402 15 C 1.755825 4.179040 7.841251 2.979771 4.316257 16 C 5.211518 1.357077 3.592677 3.735919 3.312421 17 C 6.202473 3.617802 3.614942 2.755406 3.622082 18 C 2.543093 6.294599 9.970311 4.342003 5.736119 19 C 6.534427 2.340386 2.347494 4.869895 4.340573 20 C 7.366788 4.114634 2.357852 4.143657 4.583962 21 C 5.760457 3.429922 5.736394 4.209980 1.345741 22 C 1.710379 6.017876 10.141485 5.027744 5.800468 23 C 7.481675 3.594993 1.344092 4.997765 4.860567 24 C 3.975615 7.682674 11.130579 5.174697 6.782233 25 C 6.927503 5.055451 6.176826 4.065967 2.089791 26 C 4.687694 8.737993 12.415783 6.486867 7.798633 27 C 4.985387 8.164952 11.108595 5.014205 7.068571 28 C 6.062621 10.028959 13.530247 7.444659 8.893312 29 C 6.297862 9.532162 12.335882 6.197218 8.258073 30 C 6.763635 10.395117 13.502444 7.327211 9.107345 31 C 8.182286 11.787719 14.764041 8.565279 10.378426 32 H 2.794460 2.386134 6.102218 3.303254 4.043622 33 H 3.165199 3.894768 7.418829 2.543480 2.078283 34 H 3.156914 2.316146 6.435452 3.354289 2.058518 35 H 4.444035 4.960521 6.895599 2.520114 5.198909 36 H 4.847933 3.914454 5.428662 3.126525 5.126239 37 H 3.967993 4.652817 7.069898 3.841324 5.918619 38 H 5.094473 4.558551 6.328603 0.973972 2.529055 39 H 6.395153 4.495168 4.500325 2.338875 3.881217 40 H 6.956354 2.578905 2.611366 5.840689 5.016850 41 H 8.318883 5.198106 2.599222 4.766299 5.403871 42 H 5.634012 2.991558 5.766385 4.856157 2.130624 43 H 2.443838 6.821946 11.099865 6.056620 6.588299 44 H 7.879999 6.058079 6.606363 4.669807 3.130761 45 H 4.404858 8.667156 12.626260 6.917800 7.893895 46 H 4.928185 7.582339 10.209492 4.183055 6.534760 47 H 6.755806 10.864787 14.509938 8.451436 9.729759 48 H 7.127574 10.040882 12.480570 6.423031 8.680771 6 7 8 9 10 6 N 0.000000 7 N 5.287111 0.000000 8 N 7.129172 2.269398 0.000000 9 N 7.620465 11.161814 13.306145 0.000000 10 C 3.261257 2.981574 4.403078 10.474217 0.000000 11 C 2.489644 4.477509 5.836604 10.057859 1.558429 12 C 3.665421 2.431536 3.608430 10.615134 1.546016 13 C 4.681180 3.328083 4.136102 11.887500 1.529535 14 C 2.974144 5.407601 6.877202 10.039222 2.542022 15 C 1.301386 4.945509 6.491069 8.878643 2.539548 16 C 5.550038 4.137643 4.254380 12.995895 2.566575 17 C 5.483367 3.631149 4.470823 12.255878 2.548624 18 C 1.377985 6.120964 7.909665 6.863308 4.429297 19 C 6.873532 5.024375 4.698599 14.281332 3.858776 20 C 6.818101 4.603671 4.896373 13.598151 3.841644 21 C 6.181410 2.211302 1.325341 12.743896 3.513664 22 C 2.318856 6.444183 7.936299 7.764793 4.747415 23 C 7.395167 5.195094 4.983819 14.530223 4.325263 24 C 2.452766 6.944512 8.896606 5.399531 5.569156 25 C 6.598677 1.327947 1.355641 12.354973 4.069204 26 C 3.742714 8.002549 9.870123 4.835565 6.808940 27 C 2.837604 6.990960 9.113622 4.835776 5.724161 28 C 4.879165 8.949010 10.907746 3.515410 7.937502 29 C 4.222070 8.053027 10.225523 3.514349 7.024877 30 C 5.079111 8.979154 11.078969 2.592810 8.039789 31 C 6.469215 10.153356 12.283668 1.169511 9.365698 32 H 3.324052 4.945124 5.916652 10.937662 2.137547 33 H 3.117615 2.718656 4.223026 9.664647 2.161560 34 H 4.069932 3.308955 3.924187 11.206918 2.202661 35 H 2.750272 5.345828 7.081005 9.269657 2.815948 36 H 4.021850 5.500589 6.755631 11.011512 2.760579 37 H 3.178879 6.416991 7.838504 10.009369 3.494779 38 H 3.851263 2.037191 4.124763 9.906691 1.933577 39 H 5.241060 3.560524 4.836007 11.545175 2.716143 40 H 7.615699 5.834958 5.197153 15.127240 4.720076 41 H 7.548531 5.202213 5.521972 13.992433 4.713526 42 H 6.484031 3.238549 2.156154 13.294845 3.898471 43 H 3.361935 7.262749 8.656518 7.724062 5.754699 44 H 7.326447 2.102214 2.148515 12.616665 4.910118 45 H 4.100932 8.251276 9.951709 5.638849 7.040139 46 H 2.461254 6.390062 8.551762 5.654318 5.009934 47 H 5.844879 9.821378 11.713426 3.497648 8.888575 48 H 4.854000 8.333883 10.566341 3.495418 7.402614 11 12 13 14 15 11 C 0.000000 12 C 2.545463 0.000000 13 C 2.525371 2.527511 0.000000 14 C 1.524851 3.897659 3.046617 0.000000 15 C 1.501478 2.900975 3.863674 2.487509 0.000000 16 C 3.175773 3.077637 1.395117 3.820239 4.503775 17 C 3.560928 3.648813 1.396704 3.589112 4.894458 18 C 3.667797 4.468290 5.897392 4.265100 2.218697 19 C 4.455715 4.381178 2.452240 4.839986 5.842779 20 C 4.740384 4.806643 2.441126 4.650006 6.154589 21 C 4.799092 2.532159 3.407894 5.983640 5.410779 22 C 3.907599 4.485055 6.150403 4.792089 2.435399 23 C 5.077117 5.075354 2.795790 5.161761 6.528000 24 C 4.932308 5.646229 7.050861 5.293024 3.580111 25 C 5.598488 3.472754 4.017964 6.505387 6.180993 26 C 6.159941 6.692800 8.311493 6.609281 4.721905 27 C 5.226830 6.051148 7.132538 5.280708 4.131927 28 C 7.355565 7.871395 9.436219 7.669244 5.972324 29 C 6.590493 7.331655 8.411457 6.553322 5.516127 30 C 7.549057 8.160550 9.489198 7.652982 6.312992 31 C 8.920430 9.498821 10.794706 8.948939 7.719214 32 H 1.095855 2.800567 2.645944 2.151060 2.110224 33 H 2.852481 1.093741 3.456660 4.186956 2.643612 34 H 2.733481 1.090628 2.895406 4.204509 3.056176 35 H 2.162019 4.182879 3.500187 1.091001 2.748644 36 H 2.167803 4.228662 2.671235 1.092937 3.441353 37 H 2.163180 4.700691 3.999640 1.092143 2.728079 38 H 3.222378 2.434276 2.691525 3.769507 3.741868 39 H 3.743049 3.894810 2.131698 3.592029 4.907983 40 H 5.172985 5.057267 3.427972 5.627587 6.494578 41 H 5.620363 5.719607 3.426328 5.351253 7.005871 42 H 4.941622 2.865977 3.711223 6.203759 5.552708 43 H 4.942939 5.335957 7.144121 5.843566 3.495902 44 H 6.458396 4.455887 4.812719 7.235217 7.034903 45 H 6.337546 6.757210 8.534149 6.952129 4.842853 46 H 4.581920 5.552504 6.333003 4.469269 3.733585 47 H 8.292600 8.721520 10.398836 8.665121 6.866108 48 H 7.060603 7.843526 8.701157 6.851603 6.152586 16 17 18 19 20 16 C 0.000000 17 C 2.371342 0.000000 18 C 6.658182 6.784631 0.000000 19 C 1.384998 2.785743 8.016056 0.000000 20 C 2.757792 1.391100 8.124604 2.427413 0.000000 21 C 3.403159 4.131057 6.928520 4.116489 4.746101 22 C 6.651131 7.238759 1.376679 8.012412 8.518667 23 C 2.366285 2.385826 8.640996 1.387397 1.386640 24 C 7.943418 7.778728 1.463899 9.288702 9.146395 25 C 4.566247 4.130615 7.418221 5.156470 4.762599 26 C 9.126364 9.107125 2.503345 10.492012 10.477065 27 C 8.197639 7.622183 2.482364 9.483132 8.979644 28 C 10.338448 10.120899 3.772439 11.693188 11.499315 29 C 9.525073 8.801829 3.759345 10.793110 10.146924 30 C 10.526572 9.992510 4.270520 11.839191 11.358012 31 C 11.875657 11.217485 5.693807 13.172768 12.571124 32 H 2.772822 3.861060 4.307638 4.004153 4.835041 33 H 4.134730 4.467287 3.703689 5.458385 5.719597 34 H 2.953991 4.201169 4.729795 4.239296 5.203836 35 H 4.536160 3.773659 4.083346 5.551408 4.928421 36 H 3.346343 2.965743 5.332871 4.128813 3.810896 37 H 4.555417 4.596130 4.281511 5.518950 5.548818 38 H 3.972946 2.852817 4.936251 5.019991 4.164931 39 H 3.352929 1.084756 6.557429 3.870461 2.148378 40 H 2.153608 3.868448 8.682393 1.082760 3.412954 41 H 3.841385 2.165366 8.881819 3.402281 1.083687 42 H 3.310232 4.624945 7.165089 3.955025 5.126751 43 H 7.564366 8.270475 2.221480 8.917695 9.539239 44 H 5.447122 4.659701 8.151417 5.912591 5.175370 45 H 9.209822 9.459456 2.733600 10.585181 10.810453 46 H 7.470497 6.705067 2.674845 8.703671 8.040876 47 H 11.250812 11.131693 4.647501 12.617541 12.511880 48 H 9.896404 8.925220 4.628994 11.104998 10.229533 21 22 23 24 25 21 C 0.000000 22 C 6.830539 0.000000 23 C 4.717038 8.831281 0.000000 24 C 8.034358 2.531762 9.800161 0.000000 25 C 2.087950 7.663419 5.220373 8.248446 0.000000 26 C 8.994140 3.009718 11.080218 1.404618 9.268455 27 C 8.389137 3.777896 9.801982 1.404124 8.295613 28 C 10.120908 4.392424 12.197275 2.426403 10.201242 29 C 9.585389 4.954240 11.043462 2.426762 9.322234 30 C 10.398264 5.209723 12.189390 2.806722 10.233272 31 C 11.672810 6.608579 13.463100 4.230021 11.373690 32 H 4.769047 4.221586 4.865231 5.680584 5.927295 33 H 3.261144 3.776704 6.107241 4.778588 3.893027 34 H 2.650088 4.435486 5.191215 6.041861 4.135205 35 H 6.311662 4.899609 5.684795 4.864813 6.504726 36 H 5.950635 5.809811 4.295602 6.361662 6.448461 37 H 6.865895 4.714016 5.931677 5.290487 7.530299 38 H 3.741296 5.585290 5.062893 5.683921 3.227509 39 H 4.615128 7.201311 3.373397 7.384303 4.190890 40 H 4.583429 8.532795 2.162885 10.016333 5.866636 41 H 5.570852 9.382867 2.144975 9.805230 5.258173 42 H 1.081357 6.873368 4.815761 8.379367 3.149043 43 H 7.543871 1.080710 9.799665 2.938002 8.438576 44 H 3.132505 8.505117 5.764895 8.856189 1.080995 45 H 9.000468 2.702419 11.294088 2.164362 9.481165 46 H 7.870568 4.051440 8.923923 2.148240 7.693627 47 H 10.916052 5.048757 13.172978 3.409715 11.046004 48 H 10.022764 5.899628 11.224285 3.410463 9.570318 26 27 28 29 30 26 C 0.000000 27 C 2.415031 0.000000 28 C 1.383383 2.789228 0.000000 29 C 2.789171 1.384551 2.428238 0.000000 30 C 2.413475 2.413456 1.404952 1.403695 0.000000 31 C 3.714456 3.714958 2.451186 2.450570 1.423299 32 H 6.801618 6.138672 8.069330 7.516916 8.390741 33 H 5.753623 5.243805 6.902241 6.482103 7.227119 34 H 6.985361 6.638208 8.250769 7.958495 8.690746 35 H 6.242897 4.593803 7.170864 5.784684 6.982437 36 H 7.690238 6.282263 8.737176 7.521390 8.671087 37 H 6.522590 5.368762 7.584734 6.613891 7.632023 38 H 6.931133 5.499920 7.835712 6.597175 7.696834 39 H 8.740713 7.054886 9.648640 8.144765 9.390691 40 H 11.163686 10.312849 12.411519 11.648966 12.642920 41 H 11.162943 9.504563 12.111112 10.594187 11.859768 42 H 9.282467 8.873625 10.484221 10.123157 10.876657 43 H 2.893187 4.318098 4.226156 5.310356 5.280202 44 H 9.875442 8.772633 10.710042 9.697743 10.635118 45 H 1.085468 3.404551 2.130746 3.874589 3.391271 46 H 3.394445 1.084472 3.873632 2.145929 3.399600 47 H 2.146011 3.873967 1.084749 3.410684 2.159863 48 H 3.874083 2.147672 3.410719 1.084926 2.158354 31 32 33 34 35 31 C 0.000000 32 H 9.785983 0.000000 33 H 8.553768 3.311121 0.000000 34 H 10.067083 2.563947 1.776481 0.000000 35 H 8.215848 3.060526 4.288097 4.715485 0.000000 36 H 9.940635 2.495838 4.741581 4.513145 1.773235 37 H 8.922512 2.487596 4.912102 4.842193 1.770567 38 H 8.884365 4.030728 2.561841 3.494128 3.465078 39 H 10.549169 4.311644 4.500826 4.654122 3.451726 40 H 14.001892 4.537465 6.139374 4.709929 6.434930 41 H 13.010016 5.810500 6.568022 6.206665 5.480015 42 H 12.195085 4.673661 3.655506 2.544410 6.693096 43 H 6.607522 5.158057 4.583421 5.189627 5.965006 44 H 11.693182 6.869617 4.781070 5.187172 7.118661 45 H 4.579851 6.829959 5.827661 6.891825 6.742802 46 H 4.593601 5.574639 4.873230 6.226506 3.668744 47 H 2.674463 8.946524 7.727791 9.037392 8.212056 48 H 2.673198 8.048495 7.053613 8.560431 5.966210 36 37 38 39 40 36 H 0.000000 37 H 1.770972 0.000000 38 H 3.970488 4.805316 0.000000 39 H 3.118926 4.647315 2.380140 0.000000 40 H 4.942213 6.182893 5.996790 4.953140 0.000000 41 H 4.477963 6.243742 4.716936 2.499261 4.300358 42 H 6.158023 6.977494 4.551543 5.273238 4.184573 43 H 6.856418 5.696609 6.557209 8.252483 9.372629 44 H 7.141402 8.292401 3.749186 4.558904 6.651484 45 H 8.032909 6.814385 7.358396 9.203949 11.171140 46 H 5.407311 4.666364 4.718868 6.087239 9.581375 47 H 9.742591 8.540023 8.816924 10.685200 13.299458 48 H 7.737611 6.963606 6.785670 8.168729 12.014580 41 42 43 44 45 41 H 0.000000 42 H 6.040681 0.000000 43 H 10.422212 7.521353 0.000000 44 H 5.468798 4.165522 9.282077 0.000000 45 H 11.570811 9.176831 2.215111 10.161443 0.000000 46 H 8.516649 8.403702 4.799663 8.147419 4.297912 47 H 13.146432 11.239068 4.669266 11.559288 2.454360 48 H 10.571674 10.636361 6.335674 9.848446 4.959480 46 47 48 46 H 0.000000 47 H 4.958380 0.000000 48 H 2.478913 4.306008 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): 0.2935274 0.0605146 0.0594171 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7268256368 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000085 -0.000239 0.000119 Rot= 1.000000 -0.000192 -0.000004 0.000007 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2255. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3423 3127. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2255. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1459 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982331 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000021587 -0.000024538 -0.000040409 2 9 0.000001805 0.000007550 -0.000020163 3 9 -0.000050675 -0.000004174 -0.000015959 4 8 -0.000036554 0.000006224 -0.000028353 5 7 -0.000056037 0.000031049 0.000084994 6 7 0.000011725 0.000007280 0.000029595 7 7 -0.000034585 0.000024406 -0.000008245 8 7 0.000026165 0.000008575 0.000001160 9 7 -0.000043629 0.000016028 0.000035279 10 6 0.000015683 -0.000070708 0.000021567 11 6 0.000000389 0.000060661 0.000002613 12 6 0.000013970 -0.000013318 -0.000044943 13 6 0.000011899 0.000015143 -0.000059034 14 6 0.000013216 0.000013280 0.000010857 15 6 0.000025286 0.000000866 -0.000005242 16 6 0.000039825 0.000002838 0.000059091 17 6 0.000044974 0.000014044 0.000067666 18 6 0.000006173 0.000014415 -0.000017517 19 6 -0.000053177 0.000001855 -0.000051444 20 6 -0.000042323 -0.000010465 -0.000003169 21 6 0.000070178 -0.000063613 -0.000041865 22 6 -0.000014648 -0.000009279 0.000016674 23 6 0.000083666 0.000014310 0.000027612 24 6 -0.000002864 -0.000002852 -0.000023927 25 6 0.000001667 0.000002761 -0.000025983 26 6 -0.000010897 0.000003242 -0.000042590 27 6 -0.000017624 -0.000016242 0.000060040 28 6 -0.000040555 -0.000001335 -0.000047684 29 6 0.000027408 0.000008782 0.000037943 30 6 -0.000004831 0.000015971 0.000038676 31 6 0.000087339 -0.000021491 -0.000067197 32 1 0.000003507 -0.000020708 0.000010371 33 1 0.000000759 0.000003687 0.000009364 34 1 -0.000030732 -0.000032113 0.000010586 35 1 -0.000011107 -0.000000321 0.000004970 36 1 -0.000017725 0.000003122 -0.000015387 37 1 0.000000582 -0.000012593 -0.000006748 38 1 0.000019428 0.000011703 0.000005637 39 1 0.000001523 -0.000003547 -0.000010379 40 1 0.000010219 -0.000002024 -0.000001253 41 1 0.000003716 0.000006969 0.000008254 42 1 -0.000022508 0.000001272 0.000017485 43 1 0.000005450 -0.000001423 -0.000004568 44 1 -0.000007396 0.000014774 0.000003047 45 1 -0.000007657 -0.000007814 0.000020411 46 1 -0.000015689 0.000000768 -0.000000628 47 1 0.000009380 0.000001196 -0.000005074 48 1 0.000006868 0.000005788 0.000003871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087339 RMS 0.000028523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065963 RMS 0.000017253 Search for a local minimum. Step number 13 out of a maximum of 270 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= -5.41D-07 DEPred=-5.36D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.70D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00099 0.00328 0.00467 0.00506 0.00716 Eigenvalues --- 0.00982 0.01072 0.01285 0.01526 0.01579 Eigenvalues --- 0.01711 0.01778 0.01803 0.01966 0.02033 Eigenvalues --- 0.02041 0.02113 0.02126 0.02141 0.02169 Eigenvalues --- 0.02171 0.02174 0.02189 0.02208 0.02212 Eigenvalues --- 0.02230 0.02241 0.02256 0.02260 0.02271 Eigenvalues --- 0.02333 0.02378 0.02450 0.02464 0.02658 Eigenvalues --- 0.02747 0.02812 0.03912 0.04929 0.05123 Eigenvalues --- 0.05415 0.05641 0.05678 0.05802 0.06035 Eigenvalues --- 0.06864 0.07505 0.08349 0.09296 0.12841 Eigenvalues --- 0.14972 0.15945 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16053 0.16140 0.16293 0.17038 Eigenvalues --- 0.17558 0.18966 0.19873 0.21984 0.22223 Eigenvalues --- 0.22443 0.22840 0.23222 0.23391 0.23847 Eigenvalues --- 0.24248 0.24488 0.24618 0.24891 0.25001 Eigenvalues --- 0.25024 0.25245 0.25522 0.26117 0.27407 Eigenvalues --- 0.27666 0.28154 0.29047 0.29361 0.29868 Eigenvalues --- 0.31266 0.32410 0.33343 0.33515 0.34329 Eigenvalues --- 0.34364 0.34527 0.34615 0.34885 0.35288 Eigenvalues --- 0.35368 0.35394 0.35429 0.35466 0.35534 Eigenvalues --- 0.35647 0.35751 0.35859 0.35928 0.36466 Eigenvalues --- 0.37073 0.39584 0.41426 0.42109 0.42242 Eigenvalues --- 0.42929 0.43318 0.44772 0.45164 0.46174 Eigenvalues --- 0.46727 0.46830 0.47056 0.47439 0.47515 Eigenvalues --- 0.47777 0.48265 0.48581 0.51272 0.51977 Eigenvalues --- 0.52847 0.53635 0.54945 0.56991 0.60659 Eigenvalues --- 0.63185 0.70418 1.23976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.29409743D-07. 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: 0.84140 0.67925 0.09443 -1.06943 0.40872 RFO-DIIS coefs: 0.04563 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138823 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00003 0.00026 -0.00019 0.00007 3.31810 R2 3.23215 0.00000 -0.00011 0.00006 -0.00006 3.23209 R3 2.56450 -0.00002 0.00005 -0.00004 0.00000 2.56451 R4 2.53997 0.00005 -0.00004 0.00008 0.00004 2.54000 R5 2.66870 0.00002 -0.00009 0.00005 -0.00003 2.66867 R6 1.84054 0.00000 -0.00002 0.00002 0.00000 1.84054 R7 2.57197 0.00005 -0.00001 0.00002 0.00001 2.57197 R8 2.73781 0.00003 -0.00006 0.00009 0.00003 2.73784 R9 2.54308 -0.00007 0.00008 -0.00009 -0.00001 2.54307 R10 2.45926 -0.00002 0.00001 -0.00002 -0.00001 2.45925 R11 2.60401 -0.00002 0.00011 -0.00008 0.00002 2.60404 R12 2.50946 -0.00002 -0.00002 0.00000 -0.00002 2.50944 R13 2.50453 0.00002 0.00003 -0.00003 0.00000 2.50453 R14 2.56179 -0.00001 0.00007 -0.00005 0.00002 2.56181 R15 2.21006 -0.00005 0.00005 -0.00005 0.00000 2.21006 R16 2.94500 -0.00003 0.00021 -0.00024 -0.00004 2.94497 R17 2.92155 -0.00003 -0.00002 -0.00002 -0.00004 2.92151 R18 2.89040 -0.00006 0.00003 -0.00011 -0.00008 2.89032 R19 2.88155 -0.00001 0.00000 -0.00002 -0.00002 2.88153 R20 2.83738 -0.00001 -0.00002 -0.00002 -0.00004 2.83734 R21 2.07086 0.00002 -0.00011 0.00009 -0.00002 2.07085 R22 2.06687 0.00000 -0.00001 0.00002 0.00000 2.06688 R23 2.06099 0.00003 -0.00005 0.00006 0.00001 2.06100 R24 2.63639 -0.00000 -0.00005 0.00002 -0.00002 2.63637 R25 2.63939 -0.00006 0.00014 -0.00014 0.00000 2.63939 R26 2.06169 -0.00001 0.00004 -0.00004 0.00000 2.06170 R27 2.06535 0.00002 -0.00003 0.00005 0.00002 2.06537 R28 2.06385 0.00001 -0.00001 0.00003 0.00001 2.06387 R29 2.61727 0.00003 -0.00001 0.00005 0.00004 2.61730 R30 2.62880 0.00002 -0.00007 0.00006 -0.00001 2.62879 R31 2.04989 0.00001 -0.00002 0.00001 -0.00000 2.04989 R32 2.60155 0.00001 -0.00003 0.00004 0.00000 2.60155 R33 2.76637 -0.00001 -0.00003 -0.00001 -0.00004 2.76633 R34 2.62180 -0.00003 0.00001 -0.00004 -0.00004 2.62176 R35 2.04612 -0.00001 0.00000 -0.00001 -0.00001 2.04611 R36 2.62037 -0.00002 0.00008 -0.00006 0.00001 2.62038 R37 2.04787 -0.00001 0.00002 -0.00002 -0.00001 2.04786 R38 2.04347 0.00002 -0.00004 0.00004 -0.00000 2.04347 R39 2.04225 0.00000 -0.00001 0.00000 -0.00001 2.04224 R40 2.65434 -0.00003 0.00006 -0.00006 -0.00000 2.65434 R41 2.65341 -0.00006 0.00007 -0.00011 -0.00005 2.65336 R42 2.04279 0.00001 -0.00002 0.00001 -0.00000 2.04278 R43 2.61422 0.00001 0.00002 0.00000 0.00003 2.61424 R44 2.05124 0.00002 -0.00006 0.00006 0.00000 2.05124 R45 2.61642 0.00003 -0.00003 0.00006 0.00003 2.61645 R46 2.04935 0.00001 -0.00001 0.00003 0.00002 2.04937 R47 2.65497 -0.00004 0.00006 -0.00009 -0.00003 2.65495 R48 2.04988 0.00000 -0.00003 0.00002 -0.00001 2.04987 R49 2.65260 -0.00002 0.00005 -0.00005 -0.00000 2.65260 R50 2.05021 -0.00000 -0.00002 0.00001 -0.00002 2.05020 R51 2.68965 0.00005 -0.00010 0.00012 0.00002 2.68967 A1 1.55795 0.00000 -0.00002 -0.00001 -0.00003 1.55793 A2 1.86426 0.00002 0.00008 -0.00002 0.00006 1.86432 A3 2.09123 0.00000 -0.00014 0.00006 -0.00008 2.09115 A4 1.91219 -0.00001 -0.00001 -0.00001 -0.00002 1.91217 A5 2.26738 0.00001 0.00013 -0.00007 0.00006 2.26743 A6 1.95075 0.00001 -0.00002 0.00000 -0.00002 1.95073 A7 1.78019 0.00002 0.00003 -0.00004 -0.00001 1.78018 A8 1.78540 0.00003 -0.00001 -0.00006 -0.00007 1.78533 A9 1.86445 -0.00001 -0.00005 0.00004 -0.00001 1.86444 A10 1.89838 0.00002 -0.00008 0.00018 0.00010 1.89848 A11 1.93307 0.00000 -0.00003 0.00002 -0.00002 1.93306 A12 1.92261 0.00002 -0.00003 0.00003 -0.00000 1.92260 A13 1.91513 0.00002 0.00005 -0.00001 0.00004 1.91518 A14 1.92913 -0.00005 0.00014 -0.00024 -0.00011 1.92903 A15 1.93839 -0.00003 0.00007 -0.00011 -0.00004 1.93835 A16 1.95778 0.00001 0.00000 0.00001 0.00001 1.95779 A17 1.84945 0.00002 -0.00003 0.00009 0.00006 1.84951 A18 1.92963 0.00002 -0.00009 0.00014 0.00005 1.92968 A19 1.90650 -0.00001 0.00003 -0.00007 -0.00004 1.90646 A20 1.87883 -0.00001 0.00002 -0.00006 -0.00004 1.87879 A21 1.93245 -0.00001 -0.00007 0.00006 -0.00001 1.93244 A22 1.89982 -0.00000 -0.00017 0.00015 -0.00002 1.89980 A23 1.87582 0.00001 0.00023 -0.00022 0.00001 1.87583 A24 1.89768 0.00002 -0.00018 0.00023 0.00005 1.89773 A25 1.95759 -0.00002 0.00023 -0.00030 -0.00006 1.95753 A26 1.89950 0.00001 -0.00005 0.00008 0.00003 1.89953 A27 2.14037 -0.00004 0.00012 -0.00013 -0.00001 2.14036 A28 2.11312 0.00002 -0.00004 0.00006 0.00001 2.11313 A29 2.02965 0.00002 -0.00007 0.00007 -0.00001 2.02965 A30 1.92655 -0.00000 0.00010 -0.00005 0.00005 1.92660 A31 1.93256 -0.00000 0.00004 -0.00005 -0.00001 1.93256 A32 1.92697 0.00001 -0.00008 0.00009 0.00001 1.92698 A33 1.89495 -0.00000 -0.00001 -0.00003 -0.00004 1.89491 A34 1.89178 -0.00000 -0.00003 0.00004 0.00001 1.89178 A35 1.88996 -0.00000 -0.00003 0.00001 -0.00002 1.88994 A36 1.98684 0.00001 -0.00004 0.00006 0.00001 1.98685 A37 2.11194 -0.00004 -0.00008 -0.00009 -0.00017 2.11178 A38 2.18440 0.00004 0.00012 0.00003 0.00015 2.18455 A39 2.07737 -0.00000 -0.00001 0.00000 -0.00001 2.07735 A40 2.04530 0.00002 -0.00008 0.00007 -0.00001 2.04529 A41 2.16045 -0.00002 0.00010 -0.00007 0.00002 2.16047 A42 2.13354 -0.00001 0.00001 -0.00002 -0.00001 2.13352 A43 2.05728 0.00001 0.00003 0.00001 0.00004 2.05732 A44 2.09236 -0.00000 -0.00004 0.00001 -0.00003 2.09233 A45 2.00119 -0.00001 0.00000 -0.00002 -0.00002 2.00118 A46 2.08213 -0.00002 0.00006 -0.00009 -0.00003 2.08210 A47 2.19986 0.00003 -0.00006 0.00011 0.00005 2.19991 A48 2.04539 -0.00000 -0.00003 0.00001 -0.00002 2.04537 A49 2.11291 -0.00001 0.00001 -0.00004 -0.00003 2.11288 A50 2.12488 0.00001 0.00002 0.00003 0.00005 2.12493 A51 2.06627 0.00000 0.00002 -0.00001 0.00001 2.06628 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09481 0.00000 -0.00002 0.00001 -0.00001 2.09480 A54 1.93122 -0.00000 -0.00001 0.00007 0.00005 1.93127 A55 2.13616 0.00002 -0.00010 0.00011 0.00000 2.13617 A56 2.21575 -0.00002 0.00011 -0.00017 -0.00006 2.21570 A57 1.92801 -0.00001 0.00008 -0.00003 0.00004 1.92806 A58 2.10398 0.00001 -0.00009 0.00006 -0.00003 2.10395 A59 2.25113 -0.00000 0.00001 -0.00003 -0.00002 2.25111 A60 2.06812 -0.00000 0.00005 -0.00003 0.00002 2.06814 A61 2.08400 -0.00000 -0.00003 0.00000 -0.00003 2.08397 A62 2.13107 0.00001 -0.00002 0.00002 0.00001 2.13107 A63 2.12116 0.00003 -0.00005 0.00009 0.00005 2.12120 A64 2.09217 -0.00001 -0.00000 -0.00003 -0.00003 2.09214 A65 2.06986 -0.00001 0.00005 -0.00006 -0.00002 2.06984 A66 2.01553 -0.00004 -0.00000 0.00005 0.00005 2.01558 A67 2.11536 0.00003 -0.00002 0.00002 -0.00000 2.11536 A68 2.15227 0.00001 0.00002 -0.00007 -0.00005 2.15222 A69 2.11160 0.00001 -0.00003 0.00003 0.00000 2.11160 A70 2.09766 -0.00001 0.00003 -0.00004 -0.00001 2.09765 A71 2.07393 0.00000 -0.00000 0.00001 0.00001 2.07394 A72 2.11127 0.00000 0.00004 -0.00001 0.00002 2.11129 A73 2.07350 -0.00001 0.00003 -0.00005 -0.00002 2.07348 A74 2.09842 0.00001 -0.00007 0.00006 -0.00000 2.09841 A75 2.09251 0.00002 -0.00008 0.00009 0.00001 2.09252 A76 2.09991 -0.00000 -0.00002 0.00002 0.00001 2.09992 A77 2.09077 -0.00002 0.00010 -0.00012 -0.00002 2.09075 A78 2.09260 0.00002 -0.00012 0.00012 -0.00000 2.09259 A79 2.10068 -0.00000 0.00003 -0.00002 0.00001 2.10069 A80 2.08991 -0.00002 0.00009 -0.00010 -0.00001 2.08990 A81 2.08854 -0.00004 0.00015 -0.00017 -0.00002 2.08852 A82 2.09699 0.00003 -0.00007 0.00008 0.00001 2.09700 A83 2.09766 0.00001 -0.00009 0.00009 0.00000 2.09766 A84 3.14245 -0.00003 -0.00087 0.00058 -0.00029 3.14216 A85 3.14278 -0.00004 -0.00021 -0.00064 -0.00085 3.14193 D1 0.00798 0.00001 0.00014 0.00000 0.00014 0.00812 D2 -3.12978 0.00001 0.00002 0.00017 0.00019 -3.12960 D3 -0.00650 -0.00000 -0.00010 -0.00001 -0.00011 -0.00661 D4 -3.13668 -0.00000 0.00015 -0.00002 0.00013 -3.13655 D5 -2.88158 0.00001 0.00093 -0.00002 0.00091 -2.88067 D6 -0.80672 0.00004 0.00082 0.00013 0.00095 -0.80577 D7 1.31670 -0.00001 0.00092 -0.00004 0.00087 1.31757 D8 3.00509 -0.00000 -0.00002 -0.00020 -0.00022 3.00487 D9 0.01571 0.00000 0.00005 0.00001 0.00006 0.01576 D10 -1.03679 -0.00001 -0.00029 -0.00006 -0.00035 -1.03714 D11 1.04830 0.00001 -0.00066 0.00036 -0.00030 1.04800 D12 3.10286 0.00002 -0.00069 0.00042 -0.00027 3.10259 D13 1.91744 -0.00002 -0.00040 -0.00030 -0.00070 1.91674 D14 -2.28066 -0.00000 -0.00077 0.00012 -0.00065 -2.28131 D15 -0.22609 0.00001 -0.00080 0.00018 -0.00062 -0.22672 D16 -0.02238 -0.00001 -0.00014 0.00000 -0.00014 -0.02252 D17 3.12905 -0.00000 0.00045 -0.00032 0.00013 3.12918 D18 -2.99161 -0.00000 -0.00002 0.00021 0.00019 -2.99142 D19 0.15981 0.00001 0.00056 -0.00010 0.00046 0.16027 D20 -0.00702 -0.00001 -0.00013 0.00001 -0.00012 -0.00714 D21 3.13056 -0.00001 -0.00001 -0.00016 -0.00017 3.13039 D22 0.00186 0.00000 0.00006 -0.00002 0.00003 0.00190 D23 3.13977 -0.00000 0.00016 -0.00018 -0.00001 3.13975 D24 -0.00458 0.00000 0.00005 -0.00001 0.00004 -0.00454 D25 3.12856 -0.00000 -0.00002 -0.00003 -0.00005 3.12851 D26 0.01801 0.00001 0.00015 -0.00001 0.00015 0.01816 D27 -3.13397 0.00000 -0.00047 0.00033 -0.00014 -3.13411 D28 -0.00818 -0.00001 -0.00013 0.00001 -0.00012 -0.00830 D29 -3.14112 -0.00000 -0.00006 0.00003 -0.00003 -3.14115 D30 -0.95206 0.00000 0.00012 0.00013 0.00025 -0.95181 D31 1.21713 0.00001 0.00006 0.00023 0.00029 1.21742 D32 -3.02051 0.00001 0.00007 0.00022 0.00029 -3.02022 D33 -3.01111 -0.00003 0.00027 -0.00012 0.00015 -3.01096 D34 -0.84192 -0.00001 0.00020 -0.00002 0.00018 -0.84174 D35 1.20363 -0.00002 0.00021 -0.00003 0.00018 1.20381 D36 1.14440 0.00001 0.00008 0.00017 0.00025 1.14465 D37 -2.96959 0.00002 0.00002 0.00027 0.00029 -2.96930 D38 -0.92404 0.00002 0.00003 0.00026 0.00029 -0.92376 D39 1.28218 -0.00001 -0.00025 0.00013 -0.00012 1.28206 D40 -0.80420 -0.00001 0.00012 -0.00023 -0.00012 -0.80432 D41 -2.90571 -0.00002 0.00015 -0.00030 -0.00015 -2.90586 D42 -2.96300 0.00000 -0.00038 0.00030 -0.00007 -2.96308 D43 1.23381 -0.00000 -0.00001 -0.00006 -0.00008 1.23373 D44 -0.86770 -0.00001 0.00003 -0.00013 -0.00011 -0.86781 D45 -0.84364 0.00001 -0.00024 0.00015 -0.00009 -0.84373 D46 -2.93002 0.00001 0.00012 -0.00022 -0.00009 -2.93011 D47 1.25165 0.00000 0.00016 -0.00029 -0.00012 1.25153 D48 -3.05479 0.00001 -0.00045 0.00057 0.00012 -3.05467 D49 0.07673 0.00000 -0.00032 0.00023 -0.00010 0.07663 D50 1.17423 0.00001 -0.00040 0.00051 0.00011 1.17435 D51 -1.97744 0.00000 -0.00027 0.00017 -0.00010 -1.97754 D52 -0.94954 0.00001 -0.00049 0.00065 0.00016 -0.94938 D53 2.18198 -0.00000 -0.00036 0.00030 -0.00005 2.18192 D54 1.11585 -0.00000 0.00040 -0.00004 0.00036 1.11621 D55 -0.98306 0.00000 0.00032 0.00007 0.00039 -0.98268 D56 -3.07600 0.00000 0.00037 0.00003 0.00041 -3.07560 D57 -1.06922 -0.00001 0.00041 -0.00007 0.00034 -1.06888 D58 3.11505 -0.00000 0.00033 0.00004 0.00037 3.11542 D59 1.02212 -0.00000 0.00039 -0.00000 0.00039 1.02250 D60 -3.13364 0.00000 0.00042 -0.00003 0.00039 -3.13325 D61 1.05064 0.00001 0.00034 0.00007 0.00042 1.05105 D62 -1.04230 0.00001 0.00040 0.00004 0.00043 -1.04187 D63 1.77607 0.00002 0.00099 0.00031 0.00130 1.77737 D64 -1.36124 0.00002 0.00086 0.00049 0.00136 -1.35989 D65 -2.33307 0.00001 0.00102 0.00027 0.00129 -2.33178 D66 0.81281 0.00001 0.00089 0.00046 0.00134 0.81415 D67 -0.25184 0.00000 0.00101 0.00023 0.00124 -0.25060 D68 2.89404 0.00000 0.00088 0.00041 0.00130 2.89533 D69 0.00048 -0.00000 0.00036 -0.00043 -0.00007 0.00042 D70 3.12884 -0.00001 0.00031 -0.00040 -0.00009 3.12875 D71 -3.13148 0.00001 0.00023 -0.00010 0.00014 -3.13135 D72 -0.00312 0.00000 0.00018 -0.00007 0.00011 -0.00301 D73 -3.13150 0.00001 -0.00026 0.00040 0.00014 -3.13136 D74 0.01602 0.00001 -0.00027 0.00042 0.00015 0.01618 D75 0.00063 -0.00000 -0.00014 0.00008 -0.00006 0.00057 D76 -3.13503 0.00000 -0.00015 0.00010 -0.00005 -3.13508 D77 3.13235 -0.00001 -0.00012 0.00001 -0.00011 3.13224 D78 -0.00713 -0.00000 -0.00006 0.00001 -0.00006 -0.00719 D79 0.00377 -0.00000 -0.00007 -0.00002 -0.00009 0.00368 D80 -3.13571 0.00000 -0.00002 -0.00002 -0.00003 -3.13575 D81 0.00101 0.00000 -0.00002 0.00000 -0.00002 0.00100 D82 -3.14028 -0.00000 0.00011 -0.00010 0.00000 -3.14027 D83 3.13656 -0.00000 -0.00001 -0.00002 -0.00003 3.13653 D84 -0.00473 -0.00000 0.00012 -0.00013 -0.00001 -0.00474 D85 0.00417 0.00000 0.00005 0.00002 0.00007 0.00424 D86 3.13312 -0.00000 -0.00022 0.00003 -0.00019 3.13293 D87 -3.13345 0.00001 -0.00007 0.00019 0.00012 -3.13332 D88 -0.00450 0.00000 -0.00034 0.00020 -0.00014 -0.00464 D89 3.13706 -0.00000 -0.00131 0.00010 -0.00121 3.13585 D90 -0.00485 -0.00000 -0.00127 0.00003 -0.00123 -0.00609 D91 -0.00868 -0.00000 -0.00119 -0.00008 -0.00127 -0.00994 D92 3.13260 -0.00001 -0.00115 -0.00014 -0.00129 3.13131 D93 3.14113 0.00000 -0.00005 0.00004 -0.00001 3.14112 D94 -0.00193 0.00000 -0.00011 0.00011 0.00000 -0.00193 D95 -0.00259 0.00000 -0.00010 0.00003 -0.00007 -0.00265 D96 3.13754 -0.00000 -0.00016 0.00011 -0.00005 3.13749 D97 3.13977 -0.00000 0.00009 -0.00003 0.00006 3.13983 D98 -0.00034 -0.00000 0.00015 -0.00010 0.00005 -0.00030 D99 -0.00212 0.00000 -0.00004 0.00008 0.00004 -0.00208 D100 3.14095 0.00000 0.00002 0.00000 0.00003 3.14098 D101 3.13986 -0.00000 -0.00005 -0.00004 -0.00010 3.13976 D102 -0.00216 0.00000 -0.00021 0.00002 -0.00019 -0.00234 D103 -0.00142 -0.00000 -0.00009 0.00002 -0.00007 -0.00149 D104 3.13975 0.00000 -0.00025 0.00009 -0.00017 3.13959 D105 -3.13955 -0.00000 0.00005 0.00003 0.00008 -3.13947 D106 0.00202 0.00000 0.00002 0.00005 0.00007 0.00209 D107 0.00173 -0.00000 0.00009 -0.00004 0.00006 0.00179 D108 -3.13988 0.00000 0.00006 -0.00001 0.00005 -3.13984 D109 0.00013 -0.00000 0.00003 -0.00000 0.00002 0.00015 D110 -3.14137 0.00000 -0.00004 0.00003 -0.00001 -3.14138 D111 -3.14105 -0.00000 0.00018 -0.00007 0.00011 -3.14094 D112 0.00064 -0.00000 0.00012 -0.00003 0.00008 0.00072 D113 -0.00075 0.00000 -0.00002 0.00003 0.00001 -0.00074 D114 3.14077 0.00000 -0.00002 0.00000 -0.00002 3.14075 D115 3.14086 0.00000 0.00001 0.00001 0.00002 3.14089 D116 -0.00079 -0.00000 0.00002 -0.00003 -0.00001 -0.00080 D117 0.00088 0.00000 0.00005 0.00000 0.00005 0.00093 D118 -3.14063 0.00000 0.00004 0.00001 0.00005 -3.14058 D119 -3.14081 0.00000 0.00011 -0.00003 0.00008 -3.14073 D120 0.00087 0.00000 0.00010 -0.00002 0.00008 0.00094 D121 -0.00057 -0.00000 -0.00005 -0.00002 -0.00006 -0.00063 D122 3.14094 -0.00000 -0.00004 -0.00002 -0.00006 3.14088 D123 3.14109 -0.00000 -0.00005 0.00002 -0.00003 3.14105 D124 -0.00059 -0.00000 -0.00004 0.00001 -0.00003 -0.00062 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006996 0.000006 NO RMS Displacement 0.001388 0.000004 NO Predicted change in Energy=-1.761934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762209 -1.449277 2.591872 2 9 0 -3.563554 -1.045825 1.718259 3 9 0 -6.945289 -0.997379 -1.527331 4 8 0 -0.807320 0.401388 -1.192215 5 7 0 -2.260006 1.997110 0.869652 6 7 0 1.601304 -1.023044 0.196480 7 7 0 -2.034412 2.791874 -0.211948 8 7 0 -3.942483 3.409424 0.850230 9 7 0 8.795443 0.580514 -1.738628 10 6 0 -1.524196 -0.143846 -0.104506 11 6 0 -0.841885 -1.498958 0.251539 12 6 0 -1.430042 0.830604 1.092023 13 6 0 -2.985626 -0.385888 -0.485280 14 6 0 -0.758951 -2.408207 -0.969740 15 6 0 0.517645 -1.306487 0.858999 16 6 0 -3.939804 -0.823946 0.433397 17 6 0 -3.437503 -0.163484 -1.788018 18 6 0 2.690818 -0.893442 1.030171 19 6 0 -5.271632 -1.036609 0.118309 20 6 0 -4.763377 -0.364186 -2.158053 21 6 0 -3.403414 2.371010 1.472832 22 6 0 2.418614 -1.088173 2.365550 23 6 0 -5.658764 -0.798827 -1.192569 24 6 0 3.999228 -0.576903 0.455013 25 6 0 -3.072773 3.618510 -0.168434 26 6 0 5.139528 -0.427467 1.261444 27 6 0 4.132446 -0.416512 -0.933520 28 6 0 6.371001 -0.130357 0.705577 29 6 0 5.359517 -0.119441 -1.501909 30 6 0 6.491959 0.026132 -0.685368 31 6 0 7.756558 0.330627 -1.263198 32 1 0 -1.480461 -1.968365 1.008343 33 1 0 -0.390489 1.152312 1.202060 34 1 0 -1.756492 0.369346 2.024845 35 1 0 -0.119726 -1.962027 -1.733023 36 1 0 -1.750944 -2.571540 -1.398468 37 1 0 -0.340672 -3.378745 -0.694255 38 1 0 -1.068427 1.337177 -1.261083 39 1 0 -2.715554 0.171737 -2.524978 40 1 0 -5.976442 -1.372361 0.868558 41 1 0 -5.102280 -0.189440 -3.172438 42 1 0 -3.786426 1.868813 2.350575 43 1 0 3.092734 -1.049943 3.209367 44 1 0 -3.194014 4.404369 -0.900741 45 1 0 5.065678 -0.544037 2.338106 46 1 0 3.253895 -0.529516 -1.559200 47 1 0 7.244619 -0.017521 1.338608 48 1 0 5.451360 0.001626 -2.576131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431501 0.000000 3 F 8.750861 4.687465 0.000000 4 O 4.495297 4.261702 6.304246 0.000000 5 N 4.896674 3.417429 6.055111 2.984614 0.000000 6 N 2.573647 5.384430 8.718741 3.123932 4.948153 7 N 5.802573 4.559814 6.340771 2.860263 1.361029 8 N 6.983869 4.554811 5.838626 4.800949 2.196756 9 N 9.349125 12.935991 15.821031 9.619964 11.446957 10 C 3.768588 2.880108 5.669321 1.412197 2.464568 11 C 2.837736 3.124752 6.377107 2.386825 3.823038 12 C 3.500482 2.909473 6.373420 2.406190 1.448801 13 C 4.964467 2.371729 4.139894 2.421689 2.835674 14 C 3.989807 4.116701 6.369625 2.818804 5.004333 15 C 1.755862 4.178811 7.841269 2.979907 4.316158 16 C 5.211428 1.357079 3.592697 3.735842 3.312159 17 C 6.202764 3.617788 3.614955 2.755346 3.621861 18 C 2.543107 6.293954 9.970265 4.341952 5.735130 19 C 6.534221 2.340396 2.347509 4.869845 4.340260 20 C 7.366907 4.114608 2.357855 4.143590 4.583621 21 C 5.761880 3.429379 5.735146 4.209702 1.345737 22 C 1.710349 6.017235 10.141274 5.028233 5.800532 23 C 7.481576 3.594973 1.344111 4.997702 4.860203 24 C 3.975613 7.681885 11.130541 5.174293 6.780522 25 C 6.928841 5.055343 6.176521 4.065745 2.089773 26 C 4.687756 8.736973 12.415510 6.486327 7.796486 27 C 4.985327 8.164336 11.108836 5.013698 7.066856 28 C 6.062689 10.027910 13.530010 7.443967 8.890856 29 C 6.297836 9.531467 12.336112 6.196535 8.255981 30 C 6.763666 10.394223 13.502448 7.326471 9.104930 31 C 8.182330 11.786799 14.764066 8.564464 10.375826 32 H 2.794026 2.386281 6.102197 3.303226 4.043751 33 H 3.166790 3.894433 7.418635 2.543656 2.078286 34 H 3.157969 2.315637 6.435021 3.354315 2.058546 35 H 4.443584 4.960920 6.896460 2.520116 5.198989 36 H 4.847497 3.915016 5.429163 3.125903 5.126020 37 H 3.967093 4.652925 7.070069 3.841241 5.918570 38 H 5.095176 4.558600 6.329182 0.973972 2.528914 39 H 6.395676 4.495177 4.500310 2.338879 3.881111 40 H 6.955944 2.578885 2.611428 5.840616 5.016496 41 H 8.319056 5.198075 2.599197 4.766241 5.403518 42 H 5.635426 2.990754 5.764688 4.855901 2.130622 43 H 2.443791 6.821261 11.099594 6.057285 6.588674 44 H 7.881321 6.058080 6.606328 4.669596 3.130744 45 H 4.404963 8.666006 12.625785 6.917304 7.891733 46 H 4.928069 7.581947 10.209959 4.182670 6.533473 47 H 6.755904 10.863616 14.509556 8.450696 9.727105 48 H 7.127518 10.040299 12.480981 6.422313 8.678741 6 7 8 9 10 6 N 0.000000 7 N 5.285721 0.000000 8 N 7.127955 2.269432 0.000000 9 N 7.620477 11.158254 13.302619 0.000000 10 C 3.260726 2.981664 4.402881 10.473299 0.000000 11 C 2.489719 4.477519 5.836467 10.057985 1.558410 12 C 3.664297 2.431498 3.608481 10.612996 1.545996 13 C 4.680886 3.328316 4.135644 11.886901 1.529494 14 C 2.974819 5.407578 6.876918 10.040422 2.541960 15 C 1.301379 4.945350 6.490966 8.878647 2.539526 16 C 5.549744 4.137770 4.253842 12.995258 2.566523 17 C 5.483307 3.631364 4.470015 12.255650 2.548596 18 C 1.377998 6.119821 7.908711 6.863326 4.428965 19 C 6.873394 5.024534 4.697825 14.280963 3.858750 20 C 6.818144 4.603835 4.895280 13.598161 3.841601 21 C 6.180282 2.211284 1.325343 12.740937 3.513397 22 C 2.318857 6.444199 7.936506 7.764840 4.747492 23 C 7.395155 5.195256 4.982773 14.530136 4.325221 24 C 2.452737 6.942500 8.894817 5.399569 5.568556 25 C 6.597287 1.327936 1.355651 12.351093 4.069091 26 C 3.742712 8.000029 9.867814 4.835511 6.808192 27 C 2.837510 6.988888 9.111752 4.835887 5.723566 28 C 4.879147 8.946075 10.904995 3.515309 7.936659 29 C 4.221988 8.050462 10.223142 3.514479 7.024160 30 C 5.079068 8.976217 11.076205 2.592823 8.038970 31 C 6.469175 10.150170 12.280599 1.169513 9.364832 32 H 3.324158 4.945286 5.916686 10.937862 2.137573 33 H 3.116185 2.718467 4.223150 9.662088 2.161581 34 H 4.068964 3.308946 3.924328 11.204984 2.202604 35 H 2.750748 5.345958 7.080900 9.270641 2.816093 36 H 4.022346 5.500399 6.755103 11.012603 2.760335 37 H 3.180253 6.417002 7.838222 10.011746 3.494725 38 H 3.850014 2.037144 4.124566 9.904369 1.933604 39 H 5.241097 3.560783 4.835287 11.545063 2.716175 40 H 7.615508 5.835062 5.196421 15.126789 4.720021 41 H 7.548679 5.202360 5.520761 13.992689 4.713488 42 H 6.483101 3.238536 2.156124 13.292281 3.898193 43 H 3.361930 7.263097 8.657122 7.724114 5.754895 44 H 7.325011 2.102202 2.148493 12.612335 4.910045 45 H 4.100963 8.248780 9.949402 5.638752 7.039386 46 H 2.461105 6.388499 8.550349 5.654477 5.009494 47 H 5.844873 9.818215 11.710411 3.497439 8.887669 48 H 4.853890 8.331364 10.563963 3.495628 7.401923 11 12 13 14 15 11 C 0.000000 12 C 2.545427 0.000000 13 C 2.525362 2.527366 0.000000 14 C 1.524840 3.897580 3.046730 0.000000 15 C 1.501457 2.900853 3.863612 2.487522 0.000000 16 C 3.175818 3.077374 1.395105 3.820538 4.503647 17 C 3.560971 3.648664 1.396705 3.589290 4.894523 18 C 3.667821 4.467399 5.897137 4.265567 2.218690 19 C 4.455802 4.380915 2.452260 4.840395 5.842703 20 C 4.740458 4.806417 2.441114 4.650327 6.154651 21 C 4.798920 2.532205 3.407233 5.983332 5.410682 22 C 3.907510 4.485056 6.150304 4.792031 2.435373 23 C 5.077199 5.075086 2.795790 5.162163 6.527992 24 C 4.932339 5.644806 7.050449 5.293757 3.580073 25 C 5.598367 3.472713 4.017858 6.505166 6.180802 26 C 6.159976 6.691091 8.310891 6.610111 4.721911 27 C 5.226856 6.049744 7.132238 5.281470 4.131824 28 C 7.355606 7.869502 9.435566 7.670169 5.972319 29 C 6.590526 7.330019 8.411060 6.554182 5.516039 30 C 7.549104 8.158701 9.488647 7.653925 6.312953 31 C 8.920483 9.496876 10.794122 8.949928 7.719178 32 H 1.095844 2.800674 2.645878 2.151012 2.110169 33 H 2.852451 1.093743 3.456575 4.186858 2.643501 34 H 2.733437 1.090635 2.895147 4.204454 3.056030 35 H 2.162044 4.182894 3.500637 1.091002 2.748554 36 H 2.167798 4.228488 2.671222 1.092949 3.441367 37 H 2.163179 4.700653 3.999581 1.092151 2.728289 38 H 3.222268 2.434028 2.691928 3.769425 3.741569 39 H 3.743114 3.894784 2.131725 3.592099 4.908158 40 H 5.173047 5.056950 3.427971 5.628014 6.494429 41 H 5.620447 5.719392 3.426315 5.351572 7.005986 42 H 4.941472 2.866073 3.710395 6.203467 5.552689 43 H 4.942832 5.336208 7.144078 5.843398 3.495874 44 H 6.458291 4.455839 4.812754 7.235018 7.034698 45 H 6.337582 6.755498 8.533465 6.952933 4.842902 46 H 4.581922 5.551413 6.332895 4.469885 3.733421 47 H 8.292643 8.719511 10.398085 8.666082 6.866123 48 H 7.060623 7.841955 8.700837 6.852426 6.152464 16 17 18 19 20 16 C 0.000000 17 C 2.371329 0.000000 18 C 6.657787 6.784641 0.000000 19 C 1.385016 2.785760 8.015772 0.000000 20 C 2.757764 1.391096 8.124648 2.427405 0.000000 21 C 3.402335 4.130130 6.927645 4.115439 4.744905 22 C 6.650753 7.238873 1.376681 8.012030 8.518693 23 C 2.366267 2.385837 8.640894 1.387376 1.386646 24 C 7.942905 7.778630 1.463879 9.288355 9.146399 25 C 4.566109 4.130322 7.417098 5.156291 4.762204 26 C 9.125631 9.106832 2.503358 10.491428 10.476856 27 C 8.197298 7.622226 2.482304 9.483014 8.979860 28 C 10.337691 10.120567 3.772454 11.692608 11.499105 29 C 9.524658 8.801782 3.759316 10.792943 10.147089 30 C 10.525966 9.992298 4.270523 11.838809 11.357982 31 C 11.875031 11.217245 5.693821 13.172381 12.571090 32 H 2.772838 3.860991 4.307610 4.004162 4.834976 33 H 4.134498 4.467234 3.702582 5.458154 5.719464 34 H 2.953558 4.200908 4.728909 4.238844 5.203466 35 H 4.536695 3.774311 4.083659 5.552113 4.929223 36 H 3.346778 2.965630 5.333250 4.129391 3.811054 37 H 4.555475 4.596149 4.282559 5.519078 5.548927 38 H 3.973226 2.853448 4.935325 5.020410 4.165555 39 H 3.352932 1.084755 6.557633 3.870478 2.148355 40 H 2.153606 3.868461 8.681986 1.082756 3.412962 41 H 3.841353 2.165358 8.882000 3.402262 1.083683 42 H 3.309085 4.623844 7.164371 3.953521 5.125275 43 H 7.563973 8.270651 2.221469 8.917255 9.539284 44 H 5.447146 4.659596 8.150244 5.912631 5.175216 45 H 9.208962 9.459060 2.733631 10.584428 10.810094 46 H 7.470371 6.705308 2.674760 8.703780 8.041307 47 H 11.249936 11.131255 4.647524 12.616822 12.511546 48 H 9.896100 8.925261 4.628947 11.104976 10.229832 21 22 23 24 25 21 C 0.000000 22 C 6.830732 0.000000 23 C 4.715807 8.831079 0.000000 24 C 8.032761 2.531776 9.800030 0.000000 25 C 2.087902 7.663502 5.220064 8.246416 0.000000 26 C 8.992109 3.009810 11.079856 1.404616 9.265872 27 C 8.387491 3.777858 9.802095 1.404099 8.293488 28 C 10.118533 4.392526 12.196928 2.426415 10.198175 29 C 9.583339 4.954249 11.043539 2.426767 9.319546 30 C 10.395898 5.209791 12.189253 2.806747 10.230177 31 C 11.670218 6.608664 13.462968 4.230057 11.370272 32 H 4.769033 4.221318 4.865188 5.680610 5.927347 33 H 3.261327 3.776843 6.107038 4.776807 3.892946 34 H 2.650231 4.435308 5.190771 6.040536 4.135231 35 H 6.311523 4.899499 5.685601 4.865373 6.504676 36 H 5.950111 5.809769 4.296040 6.362268 6.448018 37 H 6.865591 4.714105 5.931812 5.292058 7.530102 38 H 3.741025 5.585181 5.063438 5.682413 3.227346 39 H 4.614373 7.201688 3.373395 7.384382 4.190602 40 H 4.582406 8.532216 2.162893 10.015876 5.866467 41 H 5.569612 9.383010 2.144972 9.805406 5.257700 42 H 1.081357 6.873609 4.814128 8.378012 3.148992 43 H 7.544429 1.080707 9.799430 2.938021 8.439045 44 H 3.132451 8.505190 5.764843 8.854031 1.080994 45 H 8.998429 2.702552 11.293549 2.164356 9.478604 46 H 7.869310 4.051352 8.924261 2.148214 7.692014 47 H 10.913464 5.048884 13.172494 3.409723 11.042666 48 H 10.020734 5.899611 11.224519 3.410457 9.567638 26 27 28 29 30 26 C 0.000000 27 C 2.414995 0.000000 28 C 1.383397 2.789202 0.000000 29 C 2.789157 1.384565 2.428212 0.000000 30 C 2.413483 2.413465 1.404937 1.403694 0.000000 31 C 3.714480 3.714981 2.451193 2.450581 1.423311 32 H 6.801668 6.138714 8.069411 7.516993 8.390838 33 H 5.751550 5.242028 6.899963 6.480075 7.224871 34 H 6.983752 6.636949 8.249019 7.957040 8.689074 35 H 6.243514 4.594430 7.171563 5.785381 6.983175 36 H 7.690955 6.282882 8.737984 7.522110 8.671901 37 H 6.524370 5.370369 7.586706 6.615703 7.634011 38 H 6.929345 5.498346 7.833677 6.595316 7.694786 39 H 8.740615 7.055061 9.648483 8.144828 9.390615 40 H 11.162974 10.312651 12.410822 11.648729 12.642449 41 H 11.162912 9.504972 12.111097 10.594563 11.859948 42 H 9.280720 8.872233 10.482176 10.121415 10.874632 43 H 2.893311 4.318072 4.226303 5.310392 5.280306 44 H 9.872670 8.770347 10.706704 9.694800 10.631718 45 H 1.085469 3.404515 2.130763 3.874576 3.391278 46 H 3.394416 1.084481 3.873615 2.145946 3.399616 47 H 2.146023 3.873936 1.084744 3.410650 2.159834 48 H 3.874060 2.147683 3.410684 1.084917 2.158339 31 32 33 34 35 31 C 0.000000 32 H 9.786101 0.000000 33 H 8.551435 3.311222 0.000000 34 H 10.065329 2.564052 1.776507 0.000000 35 H 8.216620 3.060511 4.288022 4.715493 0.000000 36 H 9.941502 2.495941 4.741377 4.513083 1.773219 37 H 8.924588 2.487394 4.912125 4.842132 1.770578 38 H 8.882202 4.030717 2.561415 3.493917 3.465185 39 H 10.549050 4.311595 4.500918 4.654002 3.452313 40 H 14.001423 4.537468 6.139061 4.709408 6.435608 41 H 13.010203 5.810429 6.567914 6.206310 5.480860 42 H 12.192860 4.673649 3.655796 2.544628 6.692966 43 H 6.607651 5.157724 4.583891 5.189651 5.964815 44 H 11.689387 6.869688 4.780941 5.187189 7.118633 45 H 4.579875 6.830001 5.825630 6.890168 6.743382 46 H 4.593629 5.574647 4.871821 6.225537 3.669281 47 H 2.674450 8.946613 7.725415 9.035519 8.212771 48 H 2.673195 8.048569 7.051667 8.559050 5.966889 36 37 38 39 40 36 H 0.000000 37 H 1.770978 0.000000 38 H 3.970236 4.805294 0.000000 39 H 3.118504 4.647315 2.380904 0.000000 40 H 4.942901 6.183031 5.997131 4.953152 0.000000 41 H 4.478038 6.243875 4.717606 2.499223 4.300361 42 H 6.157536 6.977183 4.551289 5.272367 4.183032 43 H 6.856284 5.696479 6.557327 8.252964 9.371943 44 H 7.140973 8.292229 3.749084 4.558754 6.651536 45 H 8.033623 6.816114 7.356656 9.203776 11.170234 46 H 5.407782 4.667671 4.717615 6.087594 9.581416 47 H 9.743447 8.542073 8.814780 10.684950 13.298609 48 H 7.738298 6.965343 6.783854 8.168845 12.014507 41 42 43 44 45 41 H 0.000000 42 H 6.039168 0.000000 43 H 10.422388 7.521935 0.000000 44 H 5.468562 4.165460 9.282549 0.000000 45 H 11.570619 9.175061 2.215298 10.158709 0.000000 46 H 8.517268 8.402645 4.799589 8.145693 4.297879 47 H 13.146293 11.236827 4.669452 11.555642 2.454384 48 H 10.572200 10.634637 6.335684 9.845485 4.959458 46 47 48 46 H 0.000000 47 H 4.958358 0.000000 48 H 2.478933 4.305964 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): 0.2935218 0.0605290 0.0594197 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.7898803777 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000040 -0.000008 0.000065 Rot= 1.000000 -0.000071 -0.000001 -0.000004 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. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1363. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1363. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1624 1462. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982349 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000032684 -0.000007791 -0.000054402 2 9 -0.000003150 -0.000001966 -0.000018705 3 9 -0.000038490 -0.000001165 -0.000009345 4 8 -0.000021758 0.000021125 -0.000027751 5 7 -0.000048989 0.000022338 0.000076728 6 7 0.000007708 0.000008954 0.000033880 7 7 -0.000039074 0.000025034 -0.000009126 8 7 0.000042652 -0.000016362 -0.000015692 9 7 -0.000047404 -0.000016810 0.000023970 10 6 0.000021429 -0.000068434 0.000028400 11 6 0.000000103 0.000057012 -0.000012106 12 6 0.000013381 -0.000004413 -0.000025365 13 6 -0.000004422 0.000015844 -0.000070694 14 6 0.000011292 -0.000002081 0.000000066 15 6 0.000023963 -0.000006726 0.000020461 16 6 0.000024010 -0.000006801 0.000058213 17 6 0.000040387 0.000010152 0.000062262 18 6 -0.000011866 0.000012451 -0.000015240 19 6 -0.000033791 0.000005965 -0.000036771 20 6 -0.000045207 -0.000014072 0.000000559 21 6 0.000070731 -0.000058905 -0.000004790 22 6 0.000006585 -0.000015158 0.000018559 23 6 0.000068414 0.000013524 0.000005757 24 6 0.000008695 -0.000002483 -0.000015040 25 6 -0.000003305 0.000032958 -0.000035141 26 6 -0.000001768 0.000007348 -0.000040773 27 6 -0.000012945 -0.000007150 0.000027905 28 6 -0.000046833 -0.000008199 -0.000033096 29 6 0.000017962 0.000001122 0.000047991 30 6 -0.000004612 -0.000007987 0.000011020 31 6 0.000083870 0.000039878 -0.000036942 32 1 -0.000003454 -0.000020304 0.000014372 33 1 -0.000000079 0.000003850 0.000010274 34 1 -0.000022029 -0.000024451 0.000004653 35 1 -0.000010221 0.000002507 0.000007279 36 1 -0.000012988 0.000002390 -0.000012141 37 1 0.000000195 -0.000009168 -0.000008094 38 1 0.000007890 0.000005793 -0.000000919 39 1 0.000005724 -0.000000489 -0.000004557 40 1 0.000006694 -0.000002833 -0.000001384 41 1 0.000002749 0.000006871 0.000005757 42 1 -0.000022843 -0.000005041 0.000015824 43 1 0.000008932 -0.000001494 -0.000004570 44 1 -0.000005673 0.000015700 0.000000084 45 1 -0.000006703 -0.000007745 0.000020828 46 1 -0.000009697 0.000002516 0.000001222 47 1 0.000011101 -0.000000042 -0.000000965 48 1 0.000005517 0.000004739 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083870 RMS 0.000025999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068683 RMS 0.000014735 Search for a local minimum. Step number 14 out of a maximum of 270 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= -1.83D-07 DEPred=-1.76D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.95D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00264 0.00476 0.00478 0.00695 Eigenvalues --- 0.00980 0.01065 0.01280 0.01492 0.01543 Eigenvalues --- 0.01732 0.01789 0.01803 0.01976 0.02033 Eigenvalues --- 0.02042 0.02116 0.02125 0.02134 0.02158 Eigenvalues --- 0.02171 0.02172 0.02189 0.02208 0.02213 Eigenvalues --- 0.02232 0.02243 0.02259 0.02264 0.02272 Eigenvalues --- 0.02337 0.02398 0.02460 0.02497 0.02706 Eigenvalues --- 0.02802 0.03838 0.04153 0.04947 0.05116 Eigenvalues --- 0.05422 0.05642 0.05670 0.05798 0.05965 Eigenvalues --- 0.06842 0.07541 0.08379 0.09301 0.12729 Eigenvalues --- 0.14870 0.15940 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16071 0.16143 0.16215 0.17023 Eigenvalues --- 0.17379 0.18926 0.19343 0.21999 0.22248 Eigenvalues --- 0.22475 0.22882 0.23312 0.23427 0.23815 Eigenvalues --- 0.24214 0.24328 0.24493 0.24900 0.25003 Eigenvalues --- 0.25018 0.25102 0.25542 0.26039 0.27104 Eigenvalues --- 0.27618 0.28186 0.28954 0.29390 0.29986 Eigenvalues --- 0.32028 0.32481 0.33458 0.33650 0.34347 Eigenvalues --- 0.34384 0.34529 0.34624 0.34918 0.35276 Eigenvalues --- 0.35369 0.35391 0.35415 0.35497 0.35566 Eigenvalues --- 0.35621 0.35707 0.35844 0.35923 0.36628 Eigenvalues --- 0.37001 0.39262 0.41429 0.42027 0.42242 Eigenvalues --- 0.42942 0.43528 0.44800 0.45238 0.46101 Eigenvalues --- 0.46687 0.46795 0.47055 0.47497 0.47616 Eigenvalues --- 0.47955 0.48193 0.48854 0.50671 0.51948 Eigenvalues --- 0.52802 0.53376 0.54502 0.55902 0.60478 Eigenvalues --- 0.63002 0.68578 1.24017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.03099464D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57286 -0.11619 -0.73416 -0.14580 0.42330 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00233911 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31810 -0.00004 0.00004 -0.00011 -0.00007 3.31803 R2 3.23209 0.00002 -0.00007 0.00006 -0.00001 3.23208 R3 2.56451 -0.00002 -0.00002 -0.00002 -0.00004 2.56447 R4 2.54000 0.00004 0.00008 0.00001 0.00009 2.54010 R5 2.66867 0.00003 -0.00003 0.00005 0.00002 2.66868 R6 1.84054 0.00000 0.00001 -0.00001 0.00000 1.84055 R7 2.57197 0.00006 0.00002 0.00007 0.00009 2.57206 R8 2.73784 0.00002 0.00009 -0.00001 0.00008 2.73791 R9 2.54307 -0.00007 -0.00004 -0.00006 -0.00010 2.54297 R10 2.45925 -0.00002 -0.00001 -0.00001 -0.00002 2.45923 R11 2.60404 -0.00002 0.00003 -0.00003 -0.00001 2.60403 R12 2.50944 -0.00001 -0.00004 0.00002 -0.00003 2.50941 R13 2.50453 0.00003 0.00001 0.00003 0.00004 2.50458 R14 2.56181 -0.00001 0.00002 -0.00001 0.00000 2.56181 R15 2.21006 -0.00006 -0.00000 -0.00002 -0.00002 2.21003 R16 2.94497 -0.00003 -0.00011 0.00000 -0.00011 2.94486 R17 2.92151 -0.00001 -0.00005 0.00001 -0.00004 2.92147 R18 2.89032 -0.00002 -0.00013 0.00009 -0.00004 2.89029 R19 2.88153 0.00000 -0.00002 0.00003 0.00000 2.88153 R20 2.83734 0.00000 -0.00006 0.00003 -0.00002 2.83732 R21 2.07085 0.00002 -0.00002 0.00003 0.00001 2.07086 R22 2.06688 0.00000 0.00002 -0.00002 -0.00000 2.06687 R23 2.06100 0.00002 0.00003 0.00001 0.00004 2.06104 R24 2.63637 0.00001 -0.00002 0.00006 0.00004 2.63641 R25 2.63939 -0.00006 -0.00003 -0.00004 -0.00007 2.63932 R26 2.06170 -0.00001 -0.00001 -0.00001 -0.00002 2.06168 R27 2.06537 0.00002 0.00004 -0.00000 0.00004 2.06542 R28 2.06387 0.00001 0.00003 -0.00001 0.00002 2.06389 R29 2.61730 0.00002 0.00007 -0.00001 0.00005 2.61735 R30 2.62879 0.00003 0.00001 0.00003 0.00004 2.62883 R31 2.04989 0.00001 0.00000 0.00000 0.00000 2.04990 R32 2.60155 0.00001 0.00001 0.00001 0.00002 2.60157 R33 2.76633 -0.00000 -0.00005 0.00003 -0.00003 2.76630 R34 2.62176 -0.00002 -0.00007 0.00002 -0.00005 2.62171 R35 2.04611 -0.00000 -0.00001 0.00000 -0.00001 2.04610 R36 2.62038 -0.00003 0.00000 -0.00004 -0.00004 2.62034 R37 2.04786 -0.00001 -0.00002 0.00000 -0.00002 2.04785 R38 2.04347 0.00002 0.00001 0.00002 0.00003 2.04350 R39 2.04224 0.00000 -0.00000 0.00001 0.00000 2.04224 R40 2.65434 -0.00002 -0.00002 -0.00001 -0.00003 2.65431 R41 2.65336 -0.00003 -0.00009 0.00002 -0.00007 2.65329 R42 2.04278 0.00002 0.00000 0.00002 0.00002 2.04280 R43 2.61424 -0.00000 0.00004 -0.00004 0.00000 2.61425 R44 2.05124 0.00002 0.00002 0.00001 0.00003 2.05127 R45 2.61645 0.00002 0.00005 -0.00001 0.00004 2.61648 R46 2.04937 0.00001 0.00003 -0.00001 0.00002 2.04939 R47 2.65495 -0.00003 -0.00005 0.00000 -0.00005 2.65490 R48 2.04987 0.00001 -0.00001 0.00002 0.00001 2.04988 R49 2.65260 -0.00002 -0.00002 -0.00001 -0.00003 2.65257 R50 2.05020 0.00000 -0.00002 0.00002 -0.00000 2.05019 R51 2.68967 0.00004 0.00005 0.00002 0.00007 2.68973 A1 1.55793 0.00000 -0.00002 0.00003 0.00001 1.55793 A2 1.86432 0.00001 0.00007 0.00002 0.00008 1.86440 A3 2.09115 0.00001 -0.00010 0.00008 -0.00002 2.09113 A4 1.91217 -0.00001 -0.00002 -0.00002 -0.00004 1.91213 A5 2.26743 -0.00001 0.00009 -0.00009 -0.00000 2.26743 A6 1.95073 0.00001 -0.00002 0.00001 -0.00001 1.95072 A7 1.78018 0.00003 -0.00002 0.00009 0.00006 1.78024 A8 1.78533 0.00005 -0.00008 0.00013 0.00005 1.78538 A9 1.86444 0.00001 -0.00003 0.00008 0.00005 1.86448 A10 1.89848 0.00001 0.00018 -0.00010 0.00008 1.89856 A11 1.93306 -0.00001 -0.00000 -0.00009 -0.00009 1.93297 A12 1.92260 0.00000 -0.00003 0.00008 0.00005 1.92265 A13 1.91518 0.00001 0.00008 0.00005 0.00014 1.91531 A14 1.92903 -0.00002 -0.00019 -0.00002 -0.00022 1.92881 A15 1.93835 -0.00001 -0.00007 0.00002 -0.00005 1.93830 A16 1.95779 0.00000 -0.00001 0.00008 0.00006 1.95785 A17 1.84951 0.00001 0.00013 -0.00001 0.00012 1.84964 A18 1.92968 0.00002 0.00011 0.00000 0.00012 1.92979 A19 1.90646 -0.00001 -0.00009 -0.00004 -0.00013 1.90634 A20 1.87879 -0.00001 -0.00008 -0.00006 -0.00014 1.87865 A21 1.93244 0.00000 0.00005 -0.00005 0.00001 1.93245 A22 1.89980 -0.00001 -0.00000 -0.00004 -0.00004 1.89976 A23 1.87583 0.00001 -0.00007 0.00007 -0.00000 1.87583 A24 1.89773 0.00001 0.00012 0.00006 0.00019 1.89792 A25 1.95753 -0.00002 -0.00016 -0.00006 -0.00022 1.95731 A26 1.89953 0.00000 0.00005 0.00001 0.00006 1.89959 A27 2.14036 -0.00002 -0.00004 0.00005 0.00000 2.14036 A28 2.11313 0.00000 0.00003 -0.00005 -0.00002 2.11311 A29 2.02965 0.00001 0.00001 0.00001 0.00001 2.02966 A30 1.92660 -0.00001 0.00007 -0.00005 0.00003 1.92663 A31 1.93256 -0.00000 -0.00001 -0.00003 -0.00004 1.93252 A32 1.92698 0.00001 0.00002 0.00004 0.00006 1.92704 A33 1.89491 0.00000 -0.00007 0.00000 -0.00007 1.89484 A34 1.89178 0.00000 0.00001 0.00003 0.00003 1.89182 A35 1.88994 -0.00000 -0.00003 0.00001 -0.00002 1.88992 A36 1.98685 0.00000 0.00002 0.00001 0.00003 1.98688 A37 2.11178 -0.00003 -0.00024 0.00001 -0.00023 2.11154 A38 2.18455 0.00003 0.00022 -0.00001 0.00021 2.18476 A39 2.07735 0.00001 -0.00001 0.00007 0.00006 2.07741 A40 2.04529 0.00001 -0.00000 -0.00002 -0.00002 2.04527 A41 2.16047 -0.00002 0.00001 -0.00005 -0.00004 2.16043 A42 2.13352 -0.00000 -0.00002 0.00003 0.00001 2.13353 A43 2.05732 -0.00000 0.00008 -0.00004 0.00004 2.05736 A44 2.09233 0.00000 -0.00006 0.00001 -0.00005 2.09228 A45 2.00118 -0.00000 -0.00002 0.00002 -0.00000 2.00117 A46 2.08210 -0.00001 -0.00005 0.00000 -0.00005 2.08205 A47 2.19991 0.00002 0.00007 -0.00002 0.00005 2.19996 A48 2.04537 0.00000 -0.00003 0.00003 -0.00000 2.04537 A49 2.11288 -0.00001 -0.00004 -0.00002 -0.00006 2.11282 A50 2.12493 0.00001 0.00008 -0.00001 0.00006 2.12500 A51 2.06628 -0.00000 0.00001 -0.00003 -0.00002 2.06627 A52 2.12210 -0.00000 -0.00001 0.00001 -0.00000 2.12210 A53 2.09480 0.00000 -0.00000 0.00002 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0.00000 0.00051 -0.00002 0.00049 -3.13276 D61 1.05105 0.00001 0.00056 0.00002 0.00058 1.05163 D62 -1.04187 0.00000 0.00058 0.00001 0.00059 -1.04128 D63 1.77737 0.00001 0.00176 0.00002 0.00177 1.77914 D64 -1.35989 0.00001 0.00190 0.00001 0.00191 -1.35798 D65 -2.33178 0.00001 0.00175 0.00010 0.00184 -2.32994 D66 0.81415 0.00001 0.00189 0.00009 0.00198 0.81613 D67 -0.25060 0.00000 0.00166 0.00002 0.00168 -0.24892 D68 2.89533 0.00000 0.00180 0.00001 0.00181 2.89714 D69 0.00042 -0.00001 -0.00027 -0.00009 -0.00035 0.00007 D70 3.12875 -0.00001 -0.00023 -0.00019 -0.00041 3.12834 D71 -3.13135 -0.00000 0.00009 0.00001 0.00010 -3.13124 D72 -0.00301 -0.00000 0.00014 -0.00009 0.00004 -0.00297 D73 -3.13136 0.00001 0.00031 0.00010 0.00041 -3.13095 D74 0.01618 0.00001 0.00032 0.00013 0.00045 0.01663 D75 0.00057 0.00000 -0.00005 0.00001 -0.00004 0.00053 D76 -3.13508 0.00000 -0.00004 0.00004 0.00001 -3.13507 D77 3.13224 -0.00000 -0.00009 -0.00001 -0.00010 3.13214 D78 -0.00719 -0.00000 -0.00003 -0.00004 -0.00007 -0.00726 D79 0.00368 0.00000 -0.00013 0.00009 -0.00005 0.00364 D80 -3.13575 0.00000 -0.00007 0.00006 -0.00002 -3.13576 D81 0.00100 0.00000 -0.00003 0.00007 0.00004 0.00103 D82 -3.14027 -0.00000 -0.00003 -0.00002 -0.00005 -3.14032 D83 3.13653 0.00000 -0.00004 0.00004 -0.00001 3.13652 D84 -0.00474 -0.00000 -0.00004 -0.00005 -0.00009 -0.00483 D85 0.00424 -0.00000 0.00010 -0.00022 -0.00013 0.00411 D86 3.13293 -0.00000 0.00001 0.00002 0.00003 3.13295 D87 -3.13332 0.00000 0.00012 -0.00009 0.00003 -3.13329 D88 -0.00464 0.00000 0.00003 0.00015 0.00018 -0.00445 D89 3.13585 0.00000 0.00022 0.00006 0.00027 3.13612 D90 -0.00609 0.00000 0.00017 0.00005 0.00022 -0.00586 D91 -0.00994 -0.00000 0.00019 -0.00008 0.00011 -0.00983 D92 3.13131 -0.00000 0.00014 -0.00009 0.00006 3.13136 D93 3.14112 0.00000 0.00000 0.00005 0.00005 3.14117 D94 -0.00193 0.00000 0.00004 0.00000 0.00005 -0.00188 D95 -0.00265 0.00000 -0.00006 0.00008 0.00002 -0.00263 D96 3.13749 0.00000 -0.00002 0.00003 0.00001 3.13750 D97 3.13983 -0.00000 0.00008 -0.00013 -0.00005 3.13978 D98 -0.00030 -0.00000 0.00004 -0.00008 -0.00004 -0.00034 D99 -0.00208 -0.00000 0.00007 -0.00004 0.00003 -0.00205 D100 3.14098 0.00000 0.00003 0.00001 0.00004 3.14102 D101 3.13976 -0.00000 -0.00004 0.00000 -0.00004 3.13972 D102 -0.00234 0.00000 -0.00000 0.00002 0.00002 -0.00232 D103 -0.00149 -0.00000 0.00001 0.00000 0.00001 -0.00148 D104 3.13959 0.00000 0.00005 0.00003 0.00007 3.13966 D105 -3.13947 0.00000 0.00003 0.00000 0.00004 -3.13943 D106 0.00209 0.00000 0.00003 0.00002 0.00005 0.00214 D107 0.00179 0.00000 -0.00002 0.00000 -0.00001 0.00178 D108 -3.13984 0.00000 -0.00001 0.00001 0.00000 -3.13983 D109 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D110 -3.14138 0.00000 0.00002 0.00000 0.00002 -3.14136 D111 -3.14094 -0.00000 -0.00004 -0.00002 -0.00006 -3.14100 D112 0.00072 -0.00000 -0.00002 -0.00002 -0.00004 0.00068 D113 -0.00074 -0.00000 0.00001 -0.00001 0.00001 -0.00074 D114 3.14075 -0.00000 0.00001 -0.00001 0.00000 3.14076 D115 3.14089 -0.00000 0.00001 -0.00002 -0.00001 3.14088 D116 -0.00080 -0.00000 0.00001 -0.00002 -0.00001 -0.00081 D117 0.00093 -0.00000 -0.00000 -0.00000 -0.00001 0.00092 D118 -3.14058 -0.00000 0.00001 -0.00002 -0.00000 -3.14059 D119 -3.14073 -0.00000 -0.00002 -0.00001 -0.00002 -3.14075 D120 0.00094 -0.00000 -0.00000 -0.00002 -0.00002 0.00092 D121 -0.00063 0.00000 -0.00000 0.00001 0.00000 -0.00063 D122 3.14088 0.00000 -0.00002 0.00002 -0.00000 3.14088 D123 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D124 -0.00062 0.00000 -0.00001 0.00002 0.00000 -0.00062 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.010174 0.000006 NO RMS Displacement 0.002339 0.000004 NO Predicted change in Energy=-1.290172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762070 -1.453296 2.591166 2 9 0 -3.562583 -1.045936 1.719070 3 9 0 -6.946838 -0.994766 -1.523858 4 8 0 -0.807632 0.399161 -1.193795 5 7 0 -2.257997 1.996988 0.867735 6 7 0 1.600979 -1.023270 0.196408 7 7 0 -2.031960 2.791000 -0.214382 8 7 0 -3.939703 3.410171 0.847292 9 7 0 8.794518 0.585276 -1.736831 10 6 0 -1.524010 -0.145142 -0.105280 11 6 0 -0.842116 -1.500302 0.251120 12 6 0 -1.428847 0.829952 1.090620 13 6 0 -2.985809 -0.386532 -0.484976 14 6 0 -0.759684 -2.409943 -0.969905 15 6 0 0.517468 -1.308157 0.858531 16 6 0 -3.939604 -0.823826 0.434494 17 6 0 -3.438547 -0.163742 -1.787307 18 6 0 2.690451 -0.894460 1.030271 19 6 0 -5.271871 -1.035429 0.120435 20 6 0 -4.764891 -0.363384 -2.156298 21 6 0 -3.401197 2.371854 1.470590 22 6 0 2.418352 -1.091333 2.365368 23 6 0 -5.659833 -0.797296 -1.190104 24 6 0 3.998706 -0.576667 0.455490 25 6 0 -3.069905 3.618170 -0.171521 26 6 0 5.139082 -0.428263 1.261981 27 6 0 4.131728 -0.414043 -0.932765 28 6 0 6.370415 -0.129996 0.706420 29 6 0 5.358681 -0.115785 -1.500833 30 6 0 6.491214 0.028749 -0.684257 31 6 0 7.755697 0.334457 -1.261783 32 1 0 -1.480718 -1.969400 1.008102 33 1 0 -0.389066 1.150995 1.200431 34 1 0 -1.755618 0.369341 2.023672 35 1 0 -0.120078 -1.964440 -1.733253 36 1 0 -1.751771 -2.572606 -1.398729 37 1 0 -0.342206 -3.380762 -0.694154 38 1 0 -1.067686 1.335254 -1.262553 39 1 0 -2.716944 0.170893 -2.524877 40 1 0 -5.976312 -1.370623 0.871274 41 1 0 -5.104467 -0.188299 -3.170391 42 1 0 -3.784614 1.870492 2.348652 43 1 0 3.092504 -1.054058 3.209206 44 1 0 -3.190732 4.403675 -0.904294 45 1 0 5.065398 -0.546628 2.338476 46 1 0 3.253112 -0.526241 -1.558517 47 1 0 7.244104 -0.017992 1.339509 48 1 0 5.450355 0.007009 -2.574872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430475 0.000000 3 F 8.750482 4.687471 0.000000 4 O 4.496830 4.261788 6.304112 0.000000 5 N 4.898517 3.418495 6.054382 2.984378 0.000000 6 N 2.573627 5.383436 8.719249 3.123681 4.946143 7 N 5.804459 4.561045 6.340567 2.859916 1.361075 8 N 6.985776 4.556216 5.836838 4.800217 2.196734 9 N 9.349201 12.934530 15.821890 9.619295 11.442674 10 C 3.769383 2.880185 5.669329 1.412206 2.464593 11 C 2.837505 3.124463 6.377597 2.386824 3.823084 12 C 3.502138 2.909766 6.372858 2.406250 1.448841 13 C 4.964597 2.371772 4.139925 2.421609 2.835614 14 C 3.989001 4.116715 6.371065 2.818419 5.004288 15 C 1.755824 4.178051 7.841547 2.980414 4.315933 16 C 5.210873 1.357061 3.592746 3.735809 3.312476 17 C 6.203157 3.617781 3.614985 2.755146 3.621009 18 C 2.543097 6.292680 9.970505 4.342408 5.733587 19 C 6.533572 2.340387 2.347524 4.869771 4.340213 20 C 7.367063 4.114596 2.357863 4.143402 4.582647 21 C 5.763700 3.430609 5.733447 4.209161 1.345684 22 C 1.710343 6.015925 10.141114 5.029532 5.800765 23 C 7.481254 3.594937 1.344161 4.997536 4.859549 24 C 3.975601 7.680491 11.130929 5.174290 6.777904 25 C 6.930817 5.056774 6.175646 4.065088 2.089851 26 C 4.687820 8.735526 12.415768 6.486823 7.794488 27 C 4.985252 8.162962 11.109512 5.012656 7.062822 28 C 6.062749 10.026408 13.530380 7.444137 8.888170 29 C 6.297795 9.530053 12.336894 6.195391 8.251527 30 C 6.763723 10.392775 13.503102 7.325981 9.101172 31 C 8.182426 11.785348 14.764825 8.563844 10.371737 32 H 2.793304 2.385880 6.102393 3.303252 4.044268 33 H 3.168846 3.894446 7.418249 2.544164 2.078291 34 H 3.159558 2.315365 6.433857 3.354349 2.058594 35 H 4.442977 4.961151 6.898462 2.519991 5.198918 36 H 4.846804 3.915410 5.430835 3.124867 5.125848 37 H 3.965839 4.652515 7.071249 3.841104 5.918611 38 H 5.096583 4.559019 6.329432 0.973975 2.528410 39 H 6.396516 4.495205 4.500311 2.338666 3.880087 40 H 6.954901 2.578811 2.611484 5.840538 5.016641 41 H 8.319375 5.198055 2.599191 4.766008 5.402253 42 H 5.637260 2.991860 5.762439 4.855528 2.130651 43 H 2.443827 6.819879 11.099270 6.058822 6.589327 44 H 7.883336 6.059585 6.605706 4.668951 3.130850 45 H 4.405057 8.664584 12.625857 6.918377 7.890828 46 H 4.927940 7.580657 10.210764 4.180794 6.528836 47 H 6.755998 10.862100 14.509852 8.451160 9.724846 48 H 7.127444 10.038909 12.481931 6.420558 8.673537 6 7 8 9 10 6 N 0.000000 7 N 5.283527 0.000000 8 N 7.125883 2.269363 0.000000 9 N 7.620488 11.153282 13.297297 0.000000 10 C 3.260013 2.981753 4.402637 10.472225 0.000000 11 C 2.489832 4.477466 5.836370 10.058146 1.558352 12 C 3.662498 2.431560 3.608481 10.609974 1.545976 13 C 4.680635 3.328628 4.135191 11.886449 1.529475 14 C 2.975882 5.407338 6.876659 10.042026 2.541868 15 C 1.301370 4.945080 6.490695 8.878657 2.539522 16 C 5.549281 4.138492 4.254072 12.994541 2.566527 17 C 5.483679 3.630851 4.468235 12.256079 2.548531 18 C 1.377994 6.118246 7.907102 6.863389 4.428615 19 C 6.873281 5.025007 4.697483 14.280737 3.858759 20 C 6.818723 4.603269 4.893077 13.599025 3.841564 21 C 6.178363 2.211249 1.325365 12.736360 3.513184 22 C 2.318862 6.444602 7.936810 7.764957 4.747800 23 C 7.395462 5.195129 4.981226 14.530612 4.325179 24 C 2.452687 6.939657 8.891947 5.399648 5.567861 25 C 6.595112 1.327922 1.355652 12.345573 4.068992 26 C 3.742680 7.997946 9.865590 4.835530 6.807816 27 C 2.837407 6.984227 9.107207 4.835987 5.722274 28 C 4.879095 8.943153 10.901887 3.515305 7.936059 29 C 4.221905 8.045243 10.217925 3.514564 7.022811 30 C 5.079047 8.971918 11.071752 2.592845 8.037989 31 C 6.469181 10.145436 12.275610 1.169500 9.363786 32 H 3.324284 4.945680 5.917115 10.938076 2.137618 33 H 3.113804 2.718531 4.223222 9.658456 2.161701 34 H 4.067555 3.309031 3.924378 11.202383 2.202447 35 H 2.751623 5.345697 7.080621 9.272060 2.816233 36 H 4.023162 5.499951 6.754649 11.014116 2.759976 37 H 3.182269 6.416861 7.838036 10.014807 3.494664 38 H 3.848763 2.036586 4.123737 9.902044 1.933671 39 H 5.241744 3.559853 4.833175 11.545844 2.716140 40 H 7.615211 5.835724 5.196570 15.126307 4.720005 41 H 7.549537 5.201395 5.517919 13.994117 4.713431 42 H 6.481560 3.238561 2.156095 13.288247 3.898062 43 H 3.361926 7.263991 8.657939 7.724227 5.755358 44 H 7.322826 2.102249 2.148502 12.606329 4.910002 45 H 4.100956 8.247989 9.948453 5.638766 7.039420 46 H 2.460964 6.383007 8.545165 5.654595 5.007797 47 H 5.844838 9.815823 11.707780 3.497368 8.887261 48 H 4.853779 8.325116 10.557742 3.495730 7.400257 11 12 13 14 15 11 C 0.000000 12 C 2.545408 0.000000 13 C 2.525419 2.527146 0.000000 14 C 1.524841 3.897494 3.047126 0.000000 15 C 1.501445 2.900607 3.863593 2.487614 0.000000 16 C 3.175796 3.077237 1.395126 3.820994 4.503318 17 C 3.561325 3.648121 1.396666 3.590247 4.894916 18 C 3.667853 4.466078 5.896938 4.266242 2.218669 19 C 4.455998 4.380610 2.452279 4.841277 5.842570 20 C 4.740929 4.805801 2.441104 4.651625 6.155088 21 C 4.798916 2.532193 3.406681 5.983242 5.410456 22 C 3.907423 4.485227 6.150297 4.791940 2.435350 23 C 5.077572 5.074533 2.795771 5.163388 6.528165 24 C 4.932386 5.642721 7.050112 5.294802 3.580019 25 C 5.598252 3.472784 4.017831 6.504820 6.180530 26 C 6.160019 6.689555 8.310682 6.610885 4.721895 27 C 5.226917 6.046619 7.131662 5.283077 4.131713 28 C 7.355653 7.867502 9.435261 7.671149 5.972284 29 C 6.590608 7.326703 8.410457 6.555870 5.515949 30 C 7.549215 8.155947 9.488210 7.655346 6.312935 31 C 8.920628 9.493954 10.793665 8.951460 7.719188 32 H 1.095850 2.801049 2.645761 2.150925 2.110062 33 H 2.852337 1.093742 3.456539 4.186645 2.643129 34 H 2.733495 1.090655 2.894482 4.204498 3.055892 35 H 2.162058 4.182794 3.501486 1.090994 2.748548 36 H 2.167789 4.228303 2.671463 1.092971 3.441439 37 H 2.163234 4.700673 3.999726 1.092162 2.728656 38 H 3.222184 2.433760 2.692280 3.769218 3.741568 39 H 3.743532 3.894274 2.131715 3.592982 4.908815 40 H 5.173140 5.056687 3.427967 5.628795 6.494093 41 H 5.621007 5.718674 3.426290 5.353035 7.006600 42 H 4.941678 2.866183 3.709675 6.203639 5.552673 43 H 4.942736 5.336714 7.144120 5.843179 3.495862 44 H 6.458167 4.455941 4.812889 7.234617 7.034439 45 H 6.337607 6.754800 8.533430 6.953337 4.842915 46 H 4.581972 5.547786 6.332152 4.471837 3.733264 47 H 8.292695 8.717857 10.397869 8.666916 6.866112 48 H 7.060695 7.838143 8.700081 6.854353 6.152340 16 17 18 19 20 16 C 0.000000 17 C 2.371323 0.000000 18 C 6.657144 6.785080 0.000000 19 C 1.385043 2.785749 8.015375 0.000000 20 C 2.757773 1.391115 8.125170 2.427383 0.000000 21 C 3.402315 4.128502 6.926099 4.114841 4.742942 22 C 6.650071 7.239365 1.376692 8.011391 8.519059 23 C 2.366265 2.385823 8.640992 1.387348 1.386625 24 C 7.942185 7.779035 1.463864 9.287967 9.146998 25 C 4.566723 4.129106 7.415512 5.156538 4.760787 26 C 9.124896 9.107351 2.503362 10.490935 10.477477 27 C 8.196568 7.622464 2.482255 9.482776 8.980503 28 C 10.336916 10.121044 3.772455 11.692134 11.499768 29 C 9.523913 8.802022 3.759292 10.792724 10.147791 30 C 10.525229 9.992694 4.270565 11.838504 11.358723 31 C 11.874302 11.217641 5.693898 13.172116 12.571884 32 H 2.772632 3.861063 4.307509 4.004135 4.835133 33 H 4.134356 4.467040 3.700846 5.457896 5.719162 34 H 2.952783 4.199999 4.727744 4.237892 5.202380 35 H 4.537500 3.775934 4.084237 5.553395 4.931190 36 H 3.347470 2.966283 5.333812 4.130603 3.812279 37 H 4.555551 4.596905 4.283964 5.519578 5.550008 38 H 3.973601 2.853653 4.934800 5.020754 4.165750 39 H 3.352945 1.084758 6.558504 3.870470 2.148345 40 H 2.153588 3.868445 8.681289 1.082751 3.412955 41 H 3.841353 2.165367 8.882846 3.402233 1.083675 42 H 3.308681 4.622123 7.163068 3.952374 5.123057 43 H 7.563238 8.271181 2.221459 8.916480 9.539618 44 H 5.447929 4.658585 8.148686 5.913126 5.174006 45 H 9.208259 9.459692 2.733635 10.583844 10.810696 46 H 7.469660 6.705375 2.674695 8.703648 8.041905 47 H 11.249166 11.131813 4.647535 12.616297 12.512231 48 H 9.895348 8.925357 4.628907 11.104841 10.230526 21 22 23 24 25 21 C 0.000000 22 C 6.830918 0.000000 23 C 4.714259 8.830907 0.000000 24 C 8.030116 2.531805 9.800206 0.000000 25 C 2.087962 7.663954 5.219347 8.243486 0.000000 26 C 8.990024 3.009899 11.079957 1.404602 9.263693 27 C 8.383454 3.777838 9.802437 1.404063 8.288652 28 C 10.115710 4.392616 12.197087 2.426413 10.195056 29 C 9.578787 4.954265 11.043942 2.426756 9.313998 30 C 10.391982 5.209895 12.189593 2.806804 10.225548 31 C 11.665896 6.608809 13.463374 4.230148 11.365082 32 H 4.769551 4.220891 4.865279 5.680596 5.927729 33 H 3.261351 3.777130 6.106675 4.774128 3.893084 34 H 2.650261 4.435353 5.189633 6.038739 4.135349 35 H 6.311402 4.899453 5.687365 4.866302 6.504308 36 H 5.949898 5.809692 4.297464 6.363166 6.447421 37 H 6.865576 4.714111 5.932741 5.294162 7.529844 38 H 3.740304 5.585929 5.063678 5.681148 3.226598 39 H 4.612611 7.202707 3.373366 7.385215 4.188865 40 H 4.582197 8.531161 2.162902 10.015200 5.867084 41 H 5.567245 9.383651 2.144958 9.806406 5.255651 42 H 1.081372 6.873825 4.812103 8.375722 3.149041 43 H 7.545052 1.080709 9.799145 2.938037 8.440042 44 H 3.132517 8.505741 5.764394 8.851036 1.081005 45 H 8.997443 2.702642 11.293550 2.164340 9.477804 46 H 7.864748 4.051300 8.924673 2.148180 7.686381 47 H 10.911048 5.048993 13.172617 3.409723 11.040093 48 H 10.015399 5.899608 11.225006 3.410434 9.560931 26 27 28 29 30 26 C 0.000000 27 C 2.414927 0.000000 28 C 1.383399 2.789144 0.000000 29 C 2.789088 1.384584 2.428121 0.000000 30 C 2.413496 2.413503 1.404911 1.403680 0.000000 31 C 3.714540 3.715058 2.451234 2.450622 1.423345 32 H 6.801566 6.138864 8.069368 7.517182 8.390970 33 H 5.749631 5.238077 6.897504 6.475967 7.221478 34 H 6.982351 6.634384 8.247236 7.954290 8.686721 35 H 6.244199 4.595908 7.172425 5.786912 6.984438 36 H 7.691647 6.284272 8.738872 7.523624 8.673195 37 H 6.525966 5.373494 7.588700 6.618982 7.636785 38 H 6.928725 5.495699 7.832570 6.592457 7.692747 39 H 8.741649 7.055586 9.649451 8.145341 9.391393 40 H 11.162108 10.312229 12.409995 11.648329 12.641879 41 H 11.163951 9.506063 12.112224 10.595761 11.861188 42 H 9.278872 8.868780 10.479670 10.117493 10.871209 43 H 2.893404 4.318047 4.226409 5.310404 5.280413 44 H 9.870470 8.765252 10.703462 9.688852 10.626781 45 H 1.085486 3.404458 2.130788 3.874524 3.391301 46 H 3.394361 1.084491 3.873567 2.145978 3.399654 47 H 2.146032 3.873883 1.084749 3.410561 2.159781 48 H 3.873990 2.147691 3.410595 1.084916 2.158306 31 32 33 34 35 31 C 0.000000 32 H 9.786291 0.000000 33 H 8.547888 3.311429 0.000000 34 H 10.062830 2.564500 1.776562 0.000000 35 H 8.217971 3.060456 4.287749 4.715507 0.000000 36 H 9.942923 2.496029 4.741077 4.513081 1.773187 37 H 8.927546 2.487133 4.912075 4.842271 1.770603 38 H 8.879960 4.030782 2.561399 3.493638 3.465185 39 H 10.549805 4.311734 4.500837 4.653260 3.453988 40 H 14.000903 4.537358 6.138747 4.708476 6.436742 41 H 13.011528 5.810652 6.567557 6.205162 5.483081 42 H 12.189069 4.674375 3.655931 2.544777 6.693091 43 H 6.607806 5.157234 4.584623 5.189975 5.964677 44 H 11.683777 6.870043 4.781122 5.187329 7.118215 45 H 4.579944 6.829773 5.824796 6.889438 6.743762 46 H 4.593705 5.574889 4.867276 6.222662 3.671153 47 H 2.674447 8.946527 7.723416 9.033997 8.213507 48 H 2.673205 8.048830 7.047017 8.555930 5.968640 36 37 38 39 40 36 H 0.000000 37 H 1.770992 0.000000 38 H 3.969621 4.805228 0.000000 39 H 3.118743 4.648138 2.381019 0.000000 40 H 4.944131 6.183395 5.997465 4.953139 0.000000 41 H 4.479317 6.245214 4.717697 2.499194 4.300355 42 H 6.157632 6.977429 4.550711 5.270658 4.182225 43 H 6.856096 5.696227 6.558401 8.254084 9.370675 44 H 7.140278 8.291907 3.748450 4.557105 6.652413 45 H 8.033995 6.816989 7.356875 9.204992 11.169198 46 H 5.409436 4.671373 4.714028 6.087809 9.581186 47 H 9.744217 8.543776 8.814071 10.686049 13.297678 48 H 7.740048 6.969064 6.780212 8.169097 12.014263 41 42 43 44 45 41 H 0.000000 42 H 6.036594 0.000000 43 H 10.423010 7.522519 0.000000 44 H 5.466607 4.165497 9.283684 0.000000 45 H 11.571610 9.174163 2.215393 10.157989 0.000000 46 H 8.518302 8.398802 4.799539 8.139730 4.297831 47 H 13.147449 11.234650 4.669581 11.552991 2.454415 48 H 10.573413 10.630066 6.335684 9.838185 4.959405 46 47 48 46 H 0.000000 47 H 4.958315 0.000000 48 H 2.478954 4.305872 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): 0.2935368 0.0605505 0.0594185 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8564008125 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000060 -0.000028 0.000095 Rot= 1.000000 -0.000050 -0.000002 -0.000011 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. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2049 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982367 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000023994 -0.000011720 -0.000038535 2 9 0.000002974 -0.000005359 -0.000011092 3 9 -0.000006898 0.000002140 0.000000128 4 8 0.000003736 0.000007719 -0.000013408 5 7 -0.000015330 0.000018545 0.000037299 6 7 0.000003308 0.000004634 0.000018845 7 7 -0.000016832 0.000001817 -0.000018996 8 7 0.000025667 -0.000021356 -0.000006779 9 7 -0.000027085 -0.000009098 0.000009535 10 6 0.000021641 -0.000030087 0.000007798 11 6 -0.000005032 0.000033032 -0.000013293 12 6 0.000006486 0.000004374 -0.000000670 13 6 -0.000014782 0.000004839 -0.000038931 14 6 0.000004825 -0.000011256 -0.000010738 15 6 0.000010256 0.000002590 0.000028563 16 6 0.000000628 -0.000006697 0.000029647 17 6 0.000015570 0.000002998 0.000024907 18 6 -0.000018488 -0.000004384 -0.000009286 19 6 -0.000000260 0.000005200 -0.000009294 20 6 -0.000023476 -0.000006719 0.000003009 21 6 0.000017991 -0.000026599 0.000003008 22 6 0.000014830 -0.000000162 0.000011490 23 6 0.000016651 0.000007162 -0.000015714 24 6 0.000013110 -0.000002606 -0.000002007 25 6 -0.000001827 0.000024140 0.000006114 26 6 0.000005001 0.000004380 -0.000018644 27 6 -0.000003031 0.000000701 -0.000008470 28 6 -0.000027943 -0.000006689 -0.000005379 29 6 0.000002500 0.000000263 0.000031528 30 6 -0.000002859 -0.000003477 -0.000008930 31 6 0.000042525 0.000024029 -0.000005895 32 1 -0.000006782 -0.000008465 0.000009122 33 1 0.000003248 -0.000003529 0.000006845 34 1 -0.000011258 -0.000008043 0.000000991 35 1 -0.000004131 0.000005131 0.000004289 36 1 -0.000004080 0.000002389 -0.000006603 37 1 -0.000000854 -0.000001215 -0.000006460 38 1 -0.000002621 0.000005745 -0.000002558 39 1 0.000005842 0.000003021 0.000002438 40 1 0.000000485 -0.000002829 -0.000002495 41 1 0.000001062 0.000005654 0.000000682 42 1 -0.000011117 -0.000005822 0.000007735 43 1 0.000005250 -0.000002631 -0.000003977 44 1 -0.000000658 0.000005732 0.000003355 45 1 -0.000002525 -0.000003963 0.000010448 46 1 -0.000000599 0.000003202 0.000002660 47 1 0.000006460 -0.000001075 0.000002425 48 1 0.000002416 0.000004343 -0.000004709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042525 RMS 0.000013280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030334 RMS 0.000007232 Search for a local minimum. Step number 15 out of a maximum of 270 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= -1.79D-07 DEPred=-1.29D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.97D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00243 0.00469 0.00479 0.00713 Eigenvalues --- 0.00990 0.01050 0.01288 0.01482 0.01584 Eigenvalues --- 0.01727 0.01773 0.01804 0.01980 0.02032 Eigenvalues --- 0.02041 0.02110 0.02119 0.02127 0.02153 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02233 0.02238 0.02258 0.02262 0.02272 Eigenvalues --- 0.02343 0.02455 0.02468 0.02512 0.02755 Eigenvalues --- 0.02898 0.03837 0.03933 0.04923 0.05019 Eigenvalues --- 0.05417 0.05637 0.05672 0.05866 0.06007 Eigenvalues --- 0.06743 0.07527 0.08584 0.09294 0.12683 Eigenvalues --- 0.14971 0.15896 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16017 0.16038 0.16128 0.16161 0.16988 Eigenvalues --- 0.17338 0.18998 0.19475 0.22007 0.22224 Eigenvalues --- 0.22466 0.22885 0.23211 0.23623 0.23908 Eigenvalues --- 0.24159 0.24331 0.24498 0.24905 0.24991 Eigenvalues --- 0.25012 0.25122 0.25620 0.26120 0.26910 Eigenvalues --- 0.27667 0.28258 0.29010 0.29532 0.29995 Eigenvalues --- 0.31933 0.32668 0.33183 0.33911 0.34356 Eigenvalues --- 0.34438 0.34519 0.34593 0.34889 0.35228 Eigenvalues --- 0.35321 0.35377 0.35402 0.35485 0.35560 Eigenvalues --- 0.35651 0.35794 0.35870 0.35995 0.36381 Eigenvalues --- 0.37177 0.39132 0.41449 0.41936 0.42259 Eigenvalues --- 0.42934 0.43125 0.44666 0.45245 0.46030 Eigenvalues --- 0.46532 0.46768 0.47057 0.47234 0.47569 Eigenvalues --- 0.47684 0.48128 0.48756 0.50572 0.52085 Eigenvalues --- 0.52578 0.53289 0.54463 0.55825 0.59645 Eigenvalues --- 0.61833 0.64539 1.22567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.22640116D-07. 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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31792 -0.08219 0.05996 -0.53156 0.23586 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00135444 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31803 -0.00003 0.00001 -0.00010 -0.00009 3.31793 R2 3.23208 0.00002 -0.00003 0.00005 0.00002 3.23210 R3 2.56447 -0.00001 -0.00001 -0.00002 -0.00003 2.56445 R4 2.54010 0.00001 0.00005 -0.00000 0.00005 2.54015 R5 2.66868 0.00002 -0.00001 0.00004 0.00003 2.66872 R6 1.84055 0.00000 0.00000 0.00000 0.00001 1.84055 R7 2.57206 0.00003 0.00002 0.00003 0.00006 2.57212 R8 2.73791 0.00000 0.00004 -0.00001 0.00004 2.73795 R9 2.54297 -0.00003 -0.00003 -0.00002 -0.00006 2.54292 R10 2.45923 -0.00001 -0.00001 0.00000 -0.00001 2.45922 R11 2.60403 -0.00001 0.00001 -0.00002 -0.00002 2.60402 R12 2.50941 -0.00000 -0.00002 0.00001 -0.00001 2.50940 R13 2.50458 -0.00000 0.00001 -0.00000 0.00001 2.50458 R14 2.56181 -0.00001 0.00001 -0.00001 -0.00000 2.56181 R15 2.21003 -0.00003 -0.00001 -0.00001 -0.00002 2.21002 R16 2.94486 -0.00002 -0.00007 -0.00004 -0.00011 2.94475 R17 2.92147 0.00001 -0.00002 0.00004 0.00001 2.92148 R18 2.89029 0.00000 -0.00006 0.00008 0.00002 2.89030 R19 2.88153 0.00001 -0.00001 0.00003 0.00002 2.88155 R20 2.83732 0.00000 -0.00003 0.00003 -0.00000 2.83732 R21 2.07086 0.00002 -0.00000 0.00002 0.00002 2.07088 R22 2.06687 0.00000 0.00000 -0.00000 0.00000 2.06687 R23 2.06104 0.00001 0.00002 0.00000 0.00002 2.06106 R24 2.63641 0.00001 -0.00000 0.00003 0.00002 2.63643 R25 2.63932 -0.00003 -0.00003 -0.00003 -0.00005 2.63926 R26 2.06168 -0.00001 -0.00001 -0.00001 -0.00001 2.06167 R27 2.06542 0.00000 0.00003 -0.00000 0.00002 2.06544 R28 2.06389 0.00000 0.00001 -0.00001 0.00001 2.06389 R29 2.61735 0.00000 0.00004 -0.00002 0.00002 2.61737 R30 2.62883 0.00002 0.00001 0.00002 0.00003 2.62886 R31 2.04990 0.00000 0.00000 -0.00000 0.00000 2.04990 R32 2.60157 0.00000 0.00001 0.00001 0.00001 2.60159 R33 2.76630 0.00001 -0.00003 0.00003 0.00000 2.76631 R34 2.62171 0.00000 -0.00004 0.00002 -0.00002 2.62169 R35 2.04610 0.00000 -0.00001 0.00000 -0.00000 2.04610 R36 2.62034 -0.00001 -0.00001 -0.00003 -0.00003 2.62031 R37 2.04785 -0.00000 -0.00001 0.00000 -0.00001 2.04784 R38 2.04350 0.00001 0.00001 0.00001 0.00002 2.04352 R39 2.04224 0.00000 -0.00000 0.00000 -0.00000 2.04224 R40 2.65431 -0.00001 -0.00001 -0.00000 -0.00001 2.65430 R41 2.65329 -0.00000 -0.00005 0.00003 -0.00002 2.65327 R42 2.04280 0.00001 0.00000 0.00001 0.00001 2.04281 R43 2.61425 -0.00001 0.00001 -0.00003 -0.00001 2.61423 R44 2.05127 0.00001 0.00001 0.00001 0.00002 2.05130 R45 2.61648 0.00000 0.00003 -0.00001 0.00001 2.61650 R46 2.04939 -0.00000 0.00002 -0.00001 0.00000 2.04940 R47 2.65490 -0.00001 -0.00003 0.00001 -0.00002 2.65488 R48 2.04988 0.00001 -0.00000 0.00001 0.00001 2.04989 R49 2.65257 -0.00001 -0.00001 -0.00001 -0.00002 2.65255 R50 2.05019 0.00001 -0.00001 0.00002 0.00001 2.05020 R51 2.68973 0.00002 0.00004 0.00000 0.00004 2.68977 A1 1.55793 0.00000 -0.00001 0.00002 0.00001 1.55794 A2 1.86440 0.00000 0.00005 -0.00001 0.00004 1.86444 A3 2.09113 0.00001 -0.00005 0.00005 -0.00000 2.09113 A4 1.91213 0.00000 -0.00002 0.00002 0.00001 1.91214 A5 2.26743 -0.00002 0.00002 -0.00009 -0.00007 2.26737 A6 1.95072 0.00001 -0.00001 0.00001 -0.00000 1.95071 A7 1.78024 0.00000 -0.00000 0.00000 -0.00000 1.78024 A8 1.78538 0.00003 -0.00003 0.00006 0.00003 1.78542 A9 1.86448 0.00001 0.00002 0.00003 0.00004 1.86453 A10 1.89856 0.00001 0.00010 -0.00003 0.00007 1.89863 A11 1.93297 -0.00000 -0.00002 0.00003 0.00001 1.93298 A12 1.92265 -0.00001 -0.00002 -0.00001 -0.00003 1.92262 A13 1.91531 0.00000 0.00004 -0.00001 0.00004 1.91535 A14 1.92881 -0.00000 -0.00012 -0.00001 -0.00013 1.92868 A15 1.93830 -0.00000 -0.00003 0.00003 -0.00001 1.93829 A16 1.95785 -0.00000 0.00001 0.00001 0.00002 1.95787 A17 1.84964 0.00000 0.00006 -0.00002 0.00004 1.84968 A18 1.92979 0.00001 0.00008 0.00001 0.00009 1.92988 A19 1.90634 -0.00000 -0.00006 -0.00000 -0.00006 1.90628 A20 1.87865 -0.00000 -0.00006 -0.00002 -0.00009 1.87857 A21 1.93245 0.00001 0.00001 0.00002 0.00004 1.93249 A22 1.89976 -0.00000 -0.00000 0.00003 0.00002 1.89978 A23 1.87583 -0.00001 -0.00002 -0.00003 -0.00005 1.87578 A24 1.89792 0.00000 0.00009 0.00001 0.00011 1.89803 A25 1.95731 -0.00001 -0.00011 -0.00003 -0.00014 1.95717 A26 1.89959 0.00000 0.00003 -0.00000 0.00003 1.89962 A27 2.14036 -0.00002 -0.00002 -0.00002 -0.00005 2.14032 A28 2.11311 0.00001 0.00001 0.00001 0.00003 2.11314 A29 2.02966 0.00001 0.00001 0.00001 0.00002 2.02968 A30 1.92663 -0.00001 0.00003 -0.00004 -0.00001 1.92662 A31 1.93252 0.00000 -0.00001 -0.00001 -0.00002 1.93250 A32 1.92704 0.00000 0.00002 0.00002 0.00004 1.92708 A33 1.89484 0.00000 -0.00004 0.00001 -0.00003 1.89480 A34 1.89182 0.00000 0.00001 0.00002 0.00003 1.89185 A35 1.88992 -0.00000 -0.00001 0.00001 -0.00001 1.88991 A36 1.98688 0.00000 0.00002 0.00000 0.00002 1.98690 A37 2.11154 -0.00001 -0.00016 0.00004 -0.00012 2.11142 A38 2.18476 0.00000 0.00014 -0.00004 0.00010 2.18486 A39 2.07741 -0.00000 0.00000 0.00001 0.00001 2.07743 A40 2.04527 0.00001 -0.00000 0.00002 0.00002 2.04529 A41 2.16043 -0.00001 0.00000 -0.00003 -0.00003 2.16040 A42 2.13353 -0.00000 -0.00001 0.00001 0.00001 2.13354 A43 2.05736 -0.00001 0.00003 -0.00003 0.00000 2.05736 A44 2.09228 0.00001 -0.00003 0.00002 -0.00001 2.09227 A45 2.00117 -0.00000 -0.00001 0.00001 -0.00000 2.00117 A46 2.08205 -0.00000 -0.00003 0.00001 -0.00001 2.08203 A47 2.19996 0.00000 0.00004 -0.00003 0.00002 2.19997 A48 2.04537 0.00000 -0.00002 0.00002 0.00001 2.04538 A49 2.11282 -0.00000 -0.00003 -0.00000 -0.00003 2.11278 A50 2.12500 -0.00000 0.00005 -0.00002 0.00003 2.12503 A51 2.06627 -0.00000 0.00000 -0.00002 -0.00002 2.06625 A52 2.12210 0.00000 -0.00000 0.00000 -0.00000 2.12210 A53 2.09482 0.00000 -0.00000 0.00002 0.00002 2.09484 A54 1.93128 -0.00001 0.00003 -0.00004 -0.00001 1.93126 A55 2.13628 0.00001 0.00003 0.00004 0.00008 2.13636 A56 2.21558 -0.00000 -0.00007 0.00000 -0.00006 2.21552 A57 1.92804 -0.00001 0.00002 -0.00005 -0.00003 1.92801 A58 2.10401 0.00001 -0.00000 0.00005 0.00005 2.10406 A59 2.25107 -0.00000 -0.00002 -0.00000 -0.00002 2.25104 A60 2.06813 -0.00001 0.00001 -0.00003 -0.00002 2.06812 A61 2.08395 0.00000 -0.00002 0.00002 -0.00000 2.08395 A62 2.13110 0.00000 0.00001 0.00000 0.00002 2.13112 A63 2.12125 -0.00000 0.00004 -0.00003 0.00001 2.12125 A64 2.09213 0.00000 -0.00001 0.00002 0.00001 2.09214 A65 2.06981 -0.00000 -0.00002 0.00001 -0.00002 2.06979 A66 2.01549 -0.00002 0.00002 -0.00004 -0.00003 2.01547 A67 2.11544 0.00001 0.00002 0.00001 0.00003 2.11547 A68 2.15221 0.00001 -0.00004 0.00003 -0.00000 2.15221 A69 2.11161 0.00000 0.00001 0.00000 0.00001 2.11162 A70 2.09762 -0.00000 -0.00001 0.00000 -0.00001 2.09761 A71 2.07395 0.00000 0.00001 -0.00000 0.00000 2.07396 A72 2.11130 -0.00001 0.00001 -0.00002 -0.00001 2.11129 A73 2.07347 -0.00000 -0.00001 0.00002 0.00000 2.07347 A74 2.09842 0.00001 -0.00000 0.00001 0.00000 2.09843 A75 2.09257 0.00001 0.00003 0.00001 0.00003 2.09260 A76 2.09992 -0.00000 0.00000 -0.00001 -0.00000 2.09992 A77 2.09070 -0.00001 -0.00003 0.00000 -0.00003 2.09067 A78 2.09264 0.00001 0.00002 0.00002 0.00004 2.09268 A79 2.10067 -0.00000 0.00000 -0.00002 -0.00002 2.10066 A80 2.08987 -0.00001 -0.00002 -0.00000 -0.00002 2.08985 A81 2.08844 -0.00001 -0.00004 -0.00001 -0.00005 2.08839 A82 2.09705 0.00000 0.00003 0.00000 0.00003 2.09708 A83 2.09769 0.00001 0.00001 0.00001 0.00002 2.09771 A84 3.14205 0.00001 -0.00018 0.00019 0.00001 3.14206 A85 3.14200 0.00001 0.00027 -0.00022 0.00006 3.14205 D1 0.00798 0.00000 0.00000 0.00011 0.00011 0.00809 D2 -3.12962 0.00000 0.00010 0.00006 0.00016 -3.12946 D3 -0.00646 -0.00000 0.00001 -0.00013 -0.00012 -0.00658 D4 -3.13654 -0.00000 0.00016 -0.00008 0.00008 -3.13646 D5 -2.87974 0.00000 0.00070 -0.00031 0.00039 -2.87935 D6 -0.80471 -0.00000 0.00074 -0.00032 0.00042 -0.80429 D7 1.31836 -0.00000 0.00065 -0.00034 0.00031 1.31867 D8 3.00449 0.00000 -0.00023 0.00007 -0.00016 3.00433 D9 0.01571 0.00001 0.00004 0.00020 0.00024 0.01595 D10 -1.03723 -0.00000 -0.00033 0.00011 -0.00022 -1.03744 D11 1.04812 0.00000 -0.00021 0.00016 -0.00005 1.04807 D12 3.10277 0.00000 -0.00018 0.00015 -0.00003 3.10274 D13 1.91625 -0.00001 -0.00068 -0.00002 -0.00070 1.91555 D14 -2.28158 -0.00000 -0.00055 0.00002 -0.00053 -2.28212 D15 -0.22693 -0.00000 -0.00053 0.00001 -0.00052 -0.22745 D16 -0.02251 -0.00000 -0.00006 -0.00009 -0.00015 -0.02266 D17 3.12919 -0.00001 0.00004 -0.00017 -0.00013 3.12906 D18 -2.99106 -0.00000 0.00027 0.00003 0.00030 -2.99076 D19 0.16065 -0.00000 0.00036 -0.00004 0.00031 0.16096 D20 -0.00705 -0.00000 -0.00001 -0.00006 -0.00007 -0.00712 D21 3.13035 0.00000 -0.00011 -0.00001 -0.00012 3.13023 D22 0.00192 -0.00000 0.00002 -0.00005 -0.00003 0.00189 D23 3.13963 -0.00000 -0.00009 0.00000 -0.00009 3.13954 D24 -0.00445 -0.00001 -0.00002 -0.00025 -0.00026 -0.00471 D25 3.12846 -0.00000 -0.00003 -0.00004 -0.00008 3.12838 D26 0.01821 -0.00000 0.00004 -0.00005 -0.00001 0.01820 D27 -3.13407 -0.00000 -0.00005 0.00003 -0.00003 -3.13410 D28 -0.00839 0.00001 -0.00001 0.00019 0.00018 -0.00821 D29 -3.14109 -0.00000 0.00000 -0.00001 -0.00001 -3.14110 D30 -0.95121 -0.00000 0.00036 0.00002 0.00038 -0.95083 D31 1.21817 0.00001 0.00044 0.00006 0.00050 1.21868 D32 -3.01952 0.00000 0.00041 0.00002 0.00043 -3.01908 D33 -3.01051 -0.00001 0.00024 0.00005 0.00029 -3.01023 D34 -0.84113 0.00000 0.00032 0.00009 0.00041 -0.84072 D35 1.20437 -0.00001 0.00029 0.00005 0.00034 1.20471 D36 1.14525 0.00000 0.00037 0.00007 0.00044 1.14569 D37 -2.96855 0.00001 0.00045 0.00011 0.00056 -2.96799 D38 -0.92306 0.00000 0.00042 0.00007 0.00049 -0.92256 D39 1.28148 0.00000 -0.00019 -0.00007 -0.00026 1.28123 D40 -0.80497 -0.00001 -0.00025 -0.00012 -0.00037 -0.80534 D41 -2.90658 -0.00001 -0.00028 -0.00011 -0.00039 -2.90697 D42 -2.96352 0.00001 -0.00012 -0.00006 -0.00018 -2.96370 D43 1.23321 0.00000 -0.00018 -0.00011 -0.00029 1.23291 D44 -0.86840 0.00000 -0.00022 -0.00010 -0.00031 -0.86872 D45 -0.84412 0.00000 -0.00015 -0.00008 -0.00024 -0.84436 D46 -2.93058 -0.00000 -0.00022 -0.00013 -0.00035 -2.93093 D47 1.25100 -0.00000 -0.00025 -0.00012 -0.00037 1.25063 D48 -3.05486 0.00000 0.00003 -0.00025 -0.00022 -3.05508 D49 0.07597 -0.00000 -0.00022 -0.00028 -0.00050 0.07546 D50 1.17407 -0.00001 -0.00001 -0.00030 -0.00030 1.17376 D51 -1.97829 -0.00001 -0.00026 -0.00033 -0.00059 -1.97888 D52 -0.94967 0.00000 0.00006 -0.00027 -0.00021 -0.94988 D53 2.18115 0.00000 -0.00019 -0.00030 -0.00049 2.18066 D54 1.11666 -0.00000 0.00030 -0.00001 0.00029 1.11694 D55 -0.98214 0.00000 0.00034 0.00001 0.00035 -0.98178 D56 -3.07505 -0.00000 0.00035 -0.00001 0.00035 -3.07470 D57 -1.06856 -0.00000 0.00026 -0.00005 0.00021 -1.06836 D58 3.11583 0.00000 0.00030 -0.00003 0.00027 3.11610 D59 1.02292 -0.00000 0.00031 -0.00005 0.00026 1.02318 D60 -3.13276 -0.00000 0.00032 -0.00003 0.00030 -3.13247 D61 1.05163 0.00000 0.00036 -0.00000 0.00036 1.05199 D62 -1.04128 0.00000 0.00037 -0.00002 0.00036 -1.04093 D63 1.77914 0.00000 0.00110 -0.00006 0.00105 1.78019 D64 -1.35798 -0.00000 0.00121 -0.00012 0.00110 -1.35688 D65 -2.32994 0.00000 0.00113 -0.00001 0.00111 -2.32883 D66 0.81613 0.00000 0.00123 -0.00007 0.00117 0.81729 D67 -0.24892 0.00000 0.00106 -0.00003 0.00104 -0.24788 D68 2.89714 0.00000 0.00117 -0.00008 0.00109 2.89824 D69 0.00007 -0.00000 -0.00015 -0.00009 -0.00024 -0.00018 D70 3.12834 -0.00000 -0.00017 -0.00011 -0.00029 3.12805 D71 -3.13124 -0.00000 0.00009 -0.00006 0.00003 -3.13122 D72 -0.00297 -0.00000 0.00007 -0.00008 -0.00002 -0.00299 D73 -3.13095 0.00000 0.00020 0.00006 0.00027 -3.13068 D74 0.01663 0.00000 0.00021 0.00006 0.00027 0.01690 D75 0.00053 0.00000 -0.00003 0.00003 0.00000 0.00054 D76 -3.13507 0.00000 -0.00003 0.00003 0.00000 -3.13507 D77 3.13214 0.00000 -0.00008 0.00005 -0.00004 3.13210 D78 -0.00726 0.00000 -0.00005 0.00001 -0.00003 -0.00730 D79 0.00364 0.00000 -0.00006 0.00006 0.00000 0.00364 D80 -3.13576 0.00000 -0.00002 0.00003 0.00001 -3.13576 D81 0.00103 0.00000 -0.00000 0.00003 0.00002 0.00106 D82 -3.14032 -0.00000 -0.00002 -0.00002 -0.00004 -3.14036 D83 3.13652 0.00000 -0.00001 0.00003 0.00002 3.13655 D84 -0.00483 -0.00000 -0.00003 -0.00001 -0.00004 -0.00486 D85 0.00411 0.00000 -0.00002 0.00013 0.00011 0.00422 D86 3.13295 0.00000 -0.00018 0.00007 -0.00011 3.13284 D87 -3.13329 0.00000 0.00010 0.00007 0.00017 -3.13312 D88 -0.00445 0.00000 -0.00006 0.00002 -0.00005 -0.00450 D89 3.13612 -0.00000 -0.00107 -0.00015 -0.00122 3.13490 D90 -0.00586 -0.00000 -0.00111 -0.00011 -0.00122 -0.00708 D91 -0.00983 -0.00000 -0.00120 -0.00009 -0.00129 -0.01112 D92 3.13136 -0.00000 -0.00123 -0.00005 -0.00128 3.13008 D93 3.14117 0.00000 0.00001 0.00003 0.00004 3.14121 D94 -0.00188 0.00000 0.00002 0.00001 0.00003 -0.00186 D95 -0.00263 0.00000 -0.00003 0.00007 0.00004 -0.00259 D96 3.13750 0.00000 -0.00002 0.00004 0.00002 3.13752 D97 3.13978 -0.00000 0.00002 -0.00008 -0.00006 3.13973 D98 -0.00034 -0.00000 0.00001 -0.00005 -0.00004 -0.00038 D99 -0.00205 -0.00000 0.00004 -0.00003 0.00001 -0.00204 D100 3.14102 0.00000 0.00003 -0.00001 0.00002 3.14104 D101 3.13972 -0.00000 -0.00010 0.00001 -0.00009 3.13963 D102 -0.00232 -0.00000 -0.00017 0.00000 -0.00017 -0.00249 D103 -0.00148 -0.00000 -0.00007 -0.00002 -0.00009 -0.00158 D104 3.13966 -0.00000 -0.00014 -0.00003 -0.00017 3.13948 D105 -3.13943 0.00000 0.00009 -0.00001 0.00008 -3.13935 D106 0.00214 0.00000 0.00008 -0.00001 0.00006 0.00220 D107 0.00178 0.00000 0.00005 0.00003 0.00008 0.00186 D108 -3.13983 0.00000 0.00004 0.00002 0.00007 -3.13977 D109 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D110 -3.14136 0.00000 -0.00001 0.00001 -0.00000 -3.14136 D111 -3.14100 0.00000 0.00011 0.00001 0.00012 -3.14088 D112 0.00068 0.00000 0.00006 0.00002 0.00008 0.00076 D113 -0.00074 -0.00000 -0.00001 -0.00001 -0.00002 -0.00075 D114 3.14076 -0.00000 -0.00002 -0.00002 -0.00004 3.14072 D115 3.14088 -0.00000 0.00000 -0.00001 -0.00000 3.14087 D116 -0.00081 -0.00000 -0.00001 -0.00002 -0.00003 -0.00084 D117 0.00092 -0.00000 0.00001 0.00002 0.00003 0.00095 D118 -3.14059 -0.00000 -0.00001 0.00000 -0.00000 -3.14059 D119 -3.14075 -0.00000 0.00005 0.00001 0.00007 -3.14069 D120 0.00092 -0.00000 0.00003 0.00000 0.00004 0.00096 D121 -0.00063 0.00000 -0.00002 -0.00001 -0.00004 -0.00067 D122 3.14088 0.00000 -0.00001 -0.00000 -0.00001 3.14087 D123 3.14106 0.00000 -0.00001 -0.00000 -0.00001 3.14105 D124 -0.00062 0.00000 0.00001 0.00001 0.00002 -0.00060 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005018 0.000006 NO RMS Displacement 0.001355 0.000004 NO Predicted change in Energy=-5.622212D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761883 -1.455951 2.590464 2 9 0 -3.561680 -1.046364 1.719364 3 9 0 -6.947887 -0.992923 -1.521506 4 8 0 -0.807766 0.398002 -1.194868 5 7 0 -2.256692 1.996831 0.866869 6 7 0 1.600762 -1.023460 0.196174 7 7 0 -2.030364 2.790713 -0.215322 8 7 0 -3.938115 3.410296 0.846042 9 7 0 8.794124 0.587779 -1.735588 10 6 0 -1.523862 -0.145854 -0.105923 11 6 0 -0.842284 -1.501089 0.250541 12 6 0 -1.428017 0.829438 1.089770 13 6 0 -2.985922 -0.386814 -0.484914 14 6 0 -0.760138 -2.410852 -0.970424 15 6 0 0.517313 -1.309229 0.858009 16 6 0 -3.939361 -0.823856 0.435064 17 6 0 -3.439328 -0.163560 -1.786904 18 6 0 2.690164 -0.895093 1.030183 19 6 0 -5.271923 -1.034761 0.121746 20 6 0 -4.766001 -0.362515 -2.155153 21 6 0 -3.399938 2.371876 1.469461 22 6 0 2.418064 -1.093196 2.365106 23 6 0 -5.660549 -0.796171 -1.188504 24 6 0 3.998366 -0.576539 0.455697 25 6 0 -3.068061 3.618191 -0.172571 26 6 0 5.138402 -0.427114 1.262467 27 6 0 4.131692 -0.414195 -0.932550 28 6 0 6.369703 -0.128239 0.707175 29 6 0 5.358635 -0.115320 -1.500333 30 6 0 6.490851 0.030159 -0.683501 31 6 0 7.755326 0.336498 -1.260758 32 1 0 -1.480957 -1.970039 1.007571 33 1 0 -0.388081 1.150015 1.199468 34 1 0 -1.754960 0.369066 2.022892 35 1 0 -0.120244 -1.965689 -1.733718 36 1 0 -1.752266 -2.573020 -1.399373 37 1 0 -0.343198 -3.381885 -0.694595 38 1 0 -1.067284 1.334254 -1.263539 39 1 0 -2.718013 0.170885 -2.524842 40 1 0 -5.976053 -1.369774 0.872955 41 1 0 -5.106101 -0.187038 -3.168997 42 1 0 -3.783697 1.870623 2.347448 43 1 0 3.092211 -1.056567 3.208975 44 1 0 -3.188613 4.403734 -0.905357 45 1 0 5.064454 -0.545082 2.339001 46 1 0 3.253331 -0.527116 -1.558534 47 1 0 7.243131 -0.015447 1.340495 48 1 0 5.450544 0.007212 -2.574386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429422 0.000000 3 F 8.750043 4.687482 0.000000 4 O 4.497742 4.261805 6.304161 0.000000 5 N 4.899417 3.419178 6.053947 2.984359 0.000000 6 N 2.573595 5.382512 8.719561 3.123549 4.944890 7 N 5.805449 4.561918 6.340666 2.859951 1.361106 8 N 6.986656 4.556996 5.835439 4.799825 2.196702 9 N 9.349249 12.933406 15.822621 9.618975 11.440225 10 C 3.769813 2.880155 5.669343 1.412223 2.464643 11 C 2.837364 3.123993 6.377834 2.386828 3.823069 12 C 3.502963 2.909903 6.372497 2.406329 1.448859 13 C 4.964580 2.371781 4.139934 2.421639 2.835641 14 C 3.988522 4.116482 6.372005 2.818209 5.004297 15 C 1.755774 4.177225 7.841642 2.980734 4.315694 16 C 5.210278 1.357047 3.592767 3.735841 3.312719 17 C 6.203371 3.617766 3.615005 2.755173 3.620557 18 C 2.543090 6.291534 9.970592 4.342633 5.732476 19 C 6.532901 2.340395 2.347526 4.869803 4.340205 20 C 7.367088 4.114598 2.357870 4.143447 4.582113 21 C 5.764517 3.431177 5.731988 4.208822 1.345654 22 C 1.710354 6.014691 10.140850 5.030215 5.800546 23 C 7.480879 3.594933 1.344187 4.997559 4.859183 24 C 3.975603 7.679315 11.131179 5.174263 6.776212 25 C 6.931793 5.057781 6.175358 4.064929 2.089872 26 C 4.687856 8.734051 12.415676 6.486619 7.792267 27 C 4.985228 8.162123 11.110304 5.012656 7.061332 28 C 6.062774 10.024961 13.530443 7.443840 8.885725 29 C 6.297780 9.529182 12.337792 6.195265 8.249729 30 C 6.763759 10.391633 13.503652 7.325750 9.098954 31 C 8.182483 11.784229 14.765494 8.563567 10.369379 32 H 2.792879 2.385211 6.102319 3.303262 4.044456 33 H 3.169913 3.894368 7.418014 2.544505 2.078323 34 H 3.160273 2.315126 6.433060 3.354399 2.058579 35 H 4.442582 4.961090 6.899856 2.519937 5.198945 36 H 4.846400 3.915505 5.431952 3.124239 5.125801 37 H 3.965103 4.651933 7.071976 3.841047 5.918633 38 H 5.097493 4.559283 6.329596 0.973978 2.528307 39 H 6.397080 4.495192 4.500329 2.338687 3.879509 40 H 6.953924 2.578798 2.611497 5.840558 5.016743 41 H 8.319542 5.198053 2.599203 4.766040 5.401540 42 H 5.638036 2.992088 5.760277 4.855181 2.130678 43 H 2.443867 6.818600 11.098876 6.059655 6.589345 44 H 7.884358 6.060685 6.605731 4.668848 3.130885 45 H 4.405114 8.662876 12.625387 6.918136 7.888452 46 H 4.927903 7.580145 10.211914 4.180981 6.527881 47 H 6.756038 10.860491 14.509703 8.450796 9.722151 48 H 7.127416 10.038251 12.483185 6.420454 8.671926 6 7 8 9 10 6 N 0.000000 7 N 5.282264 0.000000 8 N 7.124583 2.269338 0.000000 9 N 7.620515 11.150501 13.294410 0.000000 10 C 3.259559 2.981936 4.402393 10.471621 0.000000 11 C 2.489891 4.477514 5.836138 10.058252 1.558293 12 C 3.661317 2.431601 3.608438 10.608168 1.545982 13 C 4.680477 3.329031 4.134751 11.886274 1.529483 14 C 2.976517 5.407396 6.876399 10.042967 2.541820 15 C 1.301365 4.944919 6.490370 8.878682 2.539488 16 C 5.548862 4.139128 4.254052 12.994079 2.566514 17 C 5.484025 3.630810 4.466951 12.256610 2.548534 18 C 1.377986 6.117175 7.905971 6.863434 4.428330 19 C 6.873097 5.025492 4.697040 14.280616 3.858750 20 C 6.819182 4.603205 4.891490 13.599855 3.841582 21 C 6.177099 2.211255 1.325369 12.733832 3.512899 22 C 2.318860 6.444523 7.936625 7.765019 4.747864 23 C 7.395649 5.195292 4.980013 14.531077 4.325168 24 C 2.452672 6.937885 8.890161 5.399691 5.567397 25 C 6.593846 1.327917 1.355650 12.342522 4.069034 26 C 3.742661 7.995591 9.863179 4.835561 6.807155 27 C 2.837399 6.982606 9.105598 4.836020 5.721941 28 C 4.879072 8.940492 10.899157 3.515337 7.935351 29 C 4.221903 8.043233 10.215920 3.514581 7.022398 30 C 5.079066 8.969446 11.069244 2.592855 8.037425 31 C 6.469219 10.142773 12.272873 1.169490 9.363206 32 H 3.324360 4.945915 5.917071 10.938219 2.137605 33 H 3.112248 2.718568 4.223331 9.656270 2.161787 34 H 4.066558 3.309052 3.924312 11.200767 2.202363 35 H 2.752115 5.345787 7.080433 9.272872 2.816320 36 H 4.023643 5.499904 6.754251 11.014991 2.759767 37 H 3.183491 6.416946 7.837775 10.016613 3.494624 38 H 3.848121 2.036555 4.123343 9.900880 1.933716 39 H 5.242347 3.559527 4.831696 11.546689 2.716154 40 H 7.614860 5.836305 5.196440 15.125959 4.719978 41 H 7.550231 5.201091 5.515936 13.995401 4.713445 42 H 6.480439 3.238601 2.156075 13.286025 3.897700 43 H 3.361917 7.264169 8.658049 7.724273 5.755525 44 H 7.321606 2.102267 2.148504 12.603046 4.910117 45 H 4.100941 8.245516 9.945863 5.638802 7.038674 46 H 2.460963 6.381977 8.544126 5.654620 5.007694 47 H 5.844818 9.812890 11.704720 3.497392 8.886467 48 H 4.853773 8.323283 10.555910 3.495735 7.399937 11 12 13 14 15 11 C 0.000000 12 C 2.545338 0.000000 13 C 2.525409 2.527047 0.000000 14 C 1.524851 3.897427 3.047387 0.000000 15 C 1.501443 2.900331 3.863541 2.487694 0.000000 16 C 3.175623 3.077153 1.395139 3.821180 4.502933 17 C 3.561574 3.647831 1.396638 3.590964 4.895215 18 C 3.667868 4.465084 5.896763 4.266677 2.218656 19 C 4.455980 4.380402 2.452279 4.841763 5.842317 20 C 4.741230 4.805456 2.441099 4.652548 6.155389 21 C 4.798668 2.532143 3.406077 5.982981 5.410107 22 C 3.907381 4.485013 6.150175 4.791966 2.435337 23 C 5.077740 5.074196 2.795754 5.164183 6.528202 24 C 4.932420 5.641317 7.049896 5.295459 3.580003 25 C 5.598227 3.472808 4.018006 6.504801 6.180329 26 C 6.160034 6.687796 8.310211 6.611641 4.721883 27 C 5.226995 6.045393 7.131729 5.283756 4.131698 28 C 7.355677 7.865619 9.434811 7.671980 5.972266 29 C 6.590698 7.325288 8.410495 6.556649 5.515940 30 C 7.549306 8.154251 9.488021 7.656219 6.312953 31 C 8.920742 9.492195 10.793495 8.952394 7.719225 32 H 1.095861 2.801184 2.645568 2.150897 2.110005 33 H 2.852213 1.093742 3.456554 4.186482 2.642766 34 H 2.733439 1.090665 2.894083 4.204468 3.055625 35 H 2.162054 4.182713 3.502067 1.090987 2.748539 36 H 2.167791 4.228202 2.671636 1.092984 3.441501 37 H 2.163275 4.700641 3.999801 1.092166 2.728912 38 H 3.222147 2.433727 2.692490 3.769094 3.741646 39 H 3.743876 3.893995 2.131691 3.593725 4.909354 40 H 5.173030 5.056498 3.427959 5.629180 6.493665 41 H 5.621398 5.718271 3.426277 5.354108 7.007059 42 H 4.941394 2.866191 3.708739 6.203323 5.552348 43 H 4.942689 5.336713 7.144024 5.843120 3.495851 44 H 6.458196 4.455987 4.813232 7.234660 7.034294 45 H 6.337599 6.752930 8.532766 6.954082 4.842907 46 H 4.582077 5.546960 6.332505 4.472389 3.733253 47 H 8.292712 8.715820 10.397286 8.667792 6.866098 48 H 7.060797 7.836880 8.700294 6.855092 6.152327 16 17 18 19 20 16 C 0.000000 17 C 2.371322 0.000000 18 C 6.656564 6.785410 0.000000 19 C 1.385053 2.785739 8.014961 0.000000 20 C 2.757788 1.391132 8.125539 2.427373 0.000000 21 C 3.402008 4.127215 6.924983 4.114102 4.741397 22 C 6.649395 7.239645 1.376700 8.010741 8.519238 23 C 2.366269 2.385813 8.640993 1.387339 1.386609 24 C 7.941606 7.779403 1.463866 9.287613 9.147484 25 C 4.567294 4.128627 7.414412 5.156898 4.760216 26 C 9.124022 9.107447 2.503364 10.490250 10.477666 27 C 8.196346 7.623194 2.482254 9.482860 8.981446 28 C 10.336088 10.121204 3.772454 11.691534 11.500074 29 C 9.523682 8.802761 3.759294 10.792834 10.148800 30 C 10.524726 9.993172 4.270600 11.838299 11.359430 31 C 11.873835 11.218163 5.693953 13.171974 12.572676 32 H 2.772228 3.861046 4.307466 4.003855 4.835128 33 H 4.134256 4.466991 3.699556 5.457715 5.719039 34 H 2.952265 4.199445 4.726806 4.237230 5.201695 35 H 4.537957 3.777144 4.084570 5.554203 4.932629 36 H 3.347853 2.966792 5.334169 4.131348 3.813152 37 H 4.555440 4.597475 4.284889 5.519759 5.550766 38 H 3.973854 2.853761 4.934527 5.020979 4.165874 39 H 3.352946 1.084758 6.559184 3.870460 2.148357 40 H 2.153576 3.868433 8.680631 1.082750 3.412951 41 H 3.841365 2.165378 8.883479 3.402223 1.083671 42 H 3.307818 4.620537 7.162070 3.950927 5.121059 43 H 7.562522 8.271473 2.221453 8.915727 9.539762 44 H 5.448674 4.658343 8.147632 5.913742 5.173709 45 H 9.207137 9.459544 2.733636 10.582849 10.810577 46 H 7.469759 6.706416 2.674699 8.704079 8.043178 47 H 11.248176 11.131824 4.647535 12.615504 12.512364 48 H 9.895341 8.926316 4.628906 11.105230 10.231824 21 22 23 24 25 21 C 0.000000 22 C 6.830669 0.000000 23 C 4.712925 8.830649 0.000000 24 C 8.028435 2.531824 9.800321 0.000000 25 C 2.087993 7.663847 5.219168 8.241655 0.000000 26 C 8.987793 3.009937 11.079748 1.404596 9.261202 27 C 8.381962 3.777843 9.803031 1.404051 8.286987 28 C 10.113235 4.392645 12.196995 2.426407 10.192207 29 C 9.576973 4.954273 11.044601 2.426748 9.311889 30 C 10.389734 5.209945 12.189929 2.806837 10.222907 31 C 11.663480 6.608879 13.463799 4.230201 11.362191 32 H 4.769492 4.220677 4.865152 5.680615 5.927896 33 H 3.261460 3.776925 6.106470 4.772327 3.893158 34 H 2.650186 4.435025 5.188879 6.037469 4.135349 35 H 6.311197 4.899449 5.688587 4.866849 6.504347 36 H 5.949539 5.809719 4.298411 6.363724 6.447283 37 H 6.865315 4.714279 5.933304 5.295499 7.529838 38 H 3.739949 5.586343 5.063835 5.680468 3.226405 39 H 4.611272 7.203387 3.373354 7.385933 4.188034 40 H 4.581717 8.530194 2.162909 10.014608 5.867652 41 H 5.565458 9.384055 2.144950 9.807214 5.254707 42 H 1.081383 6.873600 4.810127 8.374236 3.149068 43 H 7.545073 1.080708 9.798798 2.938041 8.440212 44 H 3.132549 8.505704 5.764516 8.849196 1.081011 45 H 8.995036 2.702682 11.293008 2.164340 9.475159 46 H 7.863770 4.051304 8.925613 2.148172 7.685340 47 H 10.908293 5.049024 13.172332 3.409720 11.036910 48 H 10.013758 5.899611 11.225974 3.410423 9.559002 26 27 28 29 30 26 C 0.000000 27 C 2.414898 0.000000 28 C 1.383393 2.789115 0.000000 29 C 2.789047 1.384591 2.428069 0.000000 30 C 2.413505 2.413526 1.404901 1.403671 0.000000 31 C 3.714574 3.715102 2.451264 2.450646 1.423365 32 H 6.801581 6.138937 8.069407 7.517285 8.391081 33 H 5.747462 5.236469 6.895210 6.474159 7.219373 34 H 6.980730 6.633310 8.245518 7.953048 8.685207 35 H 6.244814 4.596516 7.173116 5.787611 6.985194 36 H 7.692309 6.284856 8.739615 7.524320 8.673983 37 H 6.527534 5.374797 7.590402 6.620464 7.638480 38 H 6.927746 5.495087 7.831435 6.591644 7.691717 39 H 8.742115 7.056641 9.649974 8.146397 9.392205 40 H 11.161158 10.312104 12.409133 11.648232 12.641442 41 H 11.164469 9.507372 12.112896 10.597183 11.862300 42 H 9.276887 8.867478 10.477474 10.115910 10.869236 43 H 2.893442 4.318031 4.226435 5.310387 5.280445 44 H 9.867914 8.763564 10.700488 9.686656 10.624002 45 H 1.085499 3.404441 2.130795 3.874496 3.391316 46 H 3.394340 1.084493 3.873540 2.145989 3.399673 47 H 2.146029 3.873859 1.084755 3.410514 2.159760 48 H 3.873953 2.147691 3.410549 1.084920 2.158289 31 32 33 34 35 31 C 0.000000 32 H 9.786437 0.000000 33 H 8.545736 3.311486 0.000000 34 H 10.061260 2.564637 1.776589 0.000000 35 H 8.218781 3.060429 4.287532 4.715453 0.000000 36 H 9.943783 2.496112 4.740882 4.513067 1.773170 37 H 8.929333 2.487001 4.911986 4.842255 1.770620 38 H 8.878850 4.030808 2.561574 3.493582 3.465195 39 H 10.550648 4.311821 4.500862 4.652809 3.455320 40 H 14.000531 4.536996 6.138517 4.707818 6.437419 41 H 13.012755 5.810722 6.567413 6.204443 5.484743 42 H 12.186950 4.674245 3.656138 2.544756 6.692839 43 H 6.607858 5.156983 4.584709 5.189825 5.964611 44 H 11.680690 6.870252 4.781208 5.187345 7.118330 45 H 4.579982 6.829759 5.822545 6.887670 6.744349 46 H 4.593742 5.574980 4.866130 6.221955 3.671674 47 H 2.674458 8.946563 7.720984 9.032118 8.214227 48 H 2.673213 8.048953 7.045389 8.554834 5.969316 36 37 38 39 40 36 H 0.000000 37 H 1.771002 0.000000 38 H 3.969186 4.805201 0.000000 39 H 3.119032 4.648842 2.381012 0.000000 40 H 4.944862 6.183435 5.997698 4.953128 0.000000 41 H 4.480256 6.246196 4.717748 2.499202 4.300356 42 H 6.157219 6.977098 4.550365 5.269155 4.180996 43 H 6.856052 5.696226 6.559024 8.254817 9.369552 44 H 7.140185 8.291964 3.748338 4.556446 6.653240 45 H 8.034652 6.818566 7.355841 9.205236 11.167910 46 H 5.409903 4.672378 4.713749 6.089163 9.581427 47 H 9.745010 8.545576 8.812813 10.686438 13.296602 48 H 7.740718 6.970440 6.779486 8.170347 12.014465 41 42 43 44 45 41 H 0.000000 42 H 6.034392 0.000000 43 H 10.423384 7.522551 0.000000 44 H 5.465895 4.165516 9.283931 0.000000 45 H 11.571794 9.171994 2.215449 10.155282 0.000000 46 H 8.519938 8.397952 4.799523 8.138707 4.297821 47 H 13.147947 11.232193 4.669614 11.549645 2.454417 48 H 10.575162 10.628638 6.335663 9.836163 4.959381 46 47 48 46 H 0.000000 47 H 4.958294 0.000000 48 H 2.478953 4.305830 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): 0.2935600 0.0605624 0.0594186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9049496113 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000054 -0.000062 0.000083 Rot= 1.000000 -0.000057 -0.000003 -0.000001 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. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2050 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982372 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000015411 0.000002601 -0.000017538 2 9 -0.000001109 -0.000007107 -0.000002154 3 9 0.000010590 0.000003536 0.000003461 4 8 -0.000001385 0.000005817 0.000000896 5 7 0.000005266 -0.000009528 -0.000000825 6 7 0.000003051 0.000003139 0.000003683 7 7 0.000007188 0.000009766 0.000007667 8 7 0.000020932 -0.000003933 0.000008424 9 7 -0.000008888 -0.000002773 0.000001623 10 6 0.000015029 -0.000006231 0.000000257 11 6 -0.000003145 0.000004805 -0.000009615 12 6 -0.000004211 0.000007743 0.000008079 13 6 -0.000008817 0.000004010 -0.000018261 14 6 0.000001049 -0.000009790 -0.000011892 15 6 0.000004805 -0.000006367 0.000020514 16 6 -0.000009997 -0.000004261 0.000007832 17 6 0.000002591 0.000001576 0.000005136 18 6 -0.000018718 0.000000204 -0.000004080 19 6 0.000014789 0.000002297 0.000005565 20 6 -0.000005506 -0.000000337 0.000002735 21 6 -0.000006221 -0.000004529 0.000007131 22 6 0.000016576 -0.000008062 0.000003295 23 6 -0.000012156 0.000002949 -0.000020312 24 6 0.000010306 0.000001269 0.000003995 25 6 -0.000021003 -0.000001875 -0.000002266 26 6 0.000003915 0.000000140 -0.000004040 27 6 0.000000944 0.000002885 -0.000017238 28 6 -0.000009504 -0.000003831 0.000006288 29 6 -0.000003186 0.000000191 0.000015016 30 6 -0.000001009 -0.000000727 -0.000012242 31 6 0.000010924 0.000012451 0.000008285 32 1 -0.000002276 -0.000001581 0.000000765 33 1 0.000001695 -0.000003408 0.000002797 34 1 -0.000001207 -0.000002794 -0.000001264 35 1 0.000000172 0.000005473 0.000000232 36 1 0.000000857 0.000002573 -0.000003482 37 1 -0.000000701 0.000002391 -0.000005295 38 1 -0.000003602 0.000001147 -0.000000933 39 1 0.000005278 0.000004911 0.000002680 40 1 -0.000002594 -0.000002545 -0.000003722 41 1 0.000000163 0.000004756 -0.000001690 42 1 -0.000002505 -0.000005026 0.000002801 43 1 0.000002605 -0.000005988 -0.000002467 44 1 0.000001071 0.000001690 0.000005515 45 1 -0.000001207 -0.000003741 0.000002611 46 1 0.000001390 0.000003172 0.000002616 47 1 0.000002464 -0.000001494 0.000002371 48 1 0.000000708 0.000004438 -0.000002952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021003 RMS 0.000007258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013539 RMS 0.000003591 Search for a local minimum. Step number 16 out of a maximum of 270 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= -4.89D-08 DEPred=-5.62D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 4.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00119 0.00217 0.00467 0.00480 0.00713 Eigenvalues --- 0.00985 0.01048 0.01285 0.01474 0.01577 Eigenvalues --- 0.01708 0.01799 0.01827 0.02023 0.02035 Eigenvalues --- 0.02042 0.02114 0.02121 0.02129 0.02151 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02229 0.02237 0.02257 0.02260 0.02271 Eigenvalues --- 0.02350 0.02460 0.02467 0.02705 0.02820 Eigenvalues --- 0.03127 0.03884 0.04124 0.04936 0.05015 Eigenvalues --- 0.05428 0.05631 0.05671 0.05861 0.06188 Eigenvalues --- 0.06733 0.07520 0.08422 0.09297 0.12723 Eigenvalues --- 0.15044 0.15763 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16020 0.16032 0.16136 0.16157 0.16992 Eigenvalues --- 0.17376 0.18991 0.19514 0.21948 0.22024 Eigenvalues --- 0.22500 0.22815 0.23115 0.23451 0.23905 Eigenvalues --- 0.24141 0.24295 0.24537 0.24924 0.24969 Eigenvalues --- 0.25016 0.25163 0.25697 0.26106 0.26514 Eigenvalues --- 0.27646 0.28170 0.29064 0.29768 0.30026 Eigenvalues --- 0.31420 0.32516 0.33014 0.33678 0.34333 Eigenvalues --- 0.34364 0.34518 0.34602 0.34852 0.35262 Eigenvalues --- 0.35307 0.35378 0.35401 0.35481 0.35546 Eigenvalues --- 0.35650 0.35799 0.35857 0.35998 0.36200 Eigenvalues --- 0.37007 0.39309 0.41434 0.41964 0.42249 Eigenvalues --- 0.42915 0.42978 0.44628 0.45122 0.46071 Eigenvalues --- 0.46448 0.46758 0.46978 0.47062 0.47544 Eigenvalues --- 0.47725 0.48216 0.48576 0.50927 0.52041 Eigenvalues --- 0.52605 0.52991 0.54601 0.56281 0.59575 Eigenvalues --- 0.62014 0.64521 1.22102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.61675966D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29576 -0.37214 0.14671 -0.07033 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039244 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31793 -0.00001 -0.00002 -0.00005 -0.00007 3.31787 R2 3.23210 0.00001 0.00000 0.00003 0.00004 3.23214 R3 2.56445 0.00000 -0.00000 -0.00000 -0.00001 2.56444 R4 2.54015 -0.00001 0.00001 -0.00002 -0.00001 2.54014 R5 2.66872 0.00000 0.00001 0.00000 0.00001 2.66872 R6 1.84055 0.00000 0.00000 -0.00000 0.00000 1.84055 R7 2.57212 0.00001 0.00001 0.00001 0.00002 2.57213 R8 2.73795 -0.00001 0.00001 -0.00002 -0.00001 2.73794 R9 2.54292 -0.00000 -0.00001 0.00000 -0.00001 2.54291 R10 2.45922 -0.00000 -0.00000 0.00000 -0.00000 2.45922 R11 2.60402 -0.00001 -0.00000 -0.00002 -0.00002 2.60399 R12 2.50940 0.00000 -0.00000 0.00001 0.00001 2.50941 R13 2.50458 -0.00001 -0.00000 -0.00001 -0.00001 2.50457 R14 2.56181 -0.00001 -0.00000 -0.00001 -0.00001 2.56179 R15 2.21002 -0.00001 -0.00000 -0.00001 -0.00001 2.21001 R16 2.94475 -0.00000 -0.00003 -0.00001 -0.00004 2.94471 R17 2.92148 0.00001 0.00000 0.00001 0.00001 2.92150 R18 2.89030 0.00001 0.00000 0.00002 0.00002 2.89032 R19 2.88155 0.00001 0.00000 0.00002 0.00002 2.88157 R20 2.83732 0.00000 -0.00000 0.00001 0.00001 2.83733 R21 2.07088 0.00000 0.00000 0.00001 0.00001 2.07089 R22 2.06687 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63643 0.00001 0.00000 0.00002 0.00002 2.63645 R25 2.63926 -0.00001 -0.00001 -0.00002 -0.00003 2.63924 R26 2.06167 -0.00000 -0.00000 -0.00000 -0.00001 2.06166 R27 2.06544 -0.00000 0.00001 -0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61737 -0.00001 0.00000 -0.00002 -0.00001 2.61736 R30 2.62886 0.00000 0.00001 0.00001 0.00001 2.62887 R31 2.04990 0.00000 -0.00000 0.00001 0.00001 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00001 2.60159 R33 2.76631 0.00001 0.00000 0.00002 0.00002 2.76632 R34 2.62169 0.00001 -0.00000 0.00002 0.00001 2.62171 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04610 R36 2.62031 -0.00001 -0.00001 -0.00001 -0.00002 2.62030 R37 2.04784 0.00000 -0.00000 0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00001 2.04352 R39 2.04224 0.00000 -0.00000 0.00000 -0.00000 2.04224 R40 2.65430 -0.00000 -0.00000 -0.00000 -0.00001 2.65429 R41 2.65327 0.00001 -0.00000 0.00001 0.00001 2.65328 R42 2.04281 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61423 -0.00001 -0.00000 -0.00001 -0.00001 2.61422 R44 2.05130 0.00000 0.00000 0.00001 0.00001 2.05131 R45 2.61650 -0.00001 0.00000 -0.00001 -0.00000 2.61649 R46 2.04940 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65488 0.00000 -0.00000 0.00001 0.00000 2.65488 R48 2.04989 0.00000 0.00000 0.00001 0.00001 2.04990 R49 2.65255 -0.00000 -0.00000 -0.00000 -0.00001 2.65255 R50 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R51 2.68977 0.00000 0.00001 0.00000 0.00001 2.68978 A1 1.55794 0.00000 0.00000 0.00001 0.00001 1.55795 A2 1.86444 0.00000 0.00001 -0.00001 0.00000 1.86445 A3 2.09113 0.00001 -0.00000 0.00003 0.00003 2.09116 A4 1.91214 0.00000 0.00000 0.00000 0.00001 1.91215 A5 2.26737 -0.00001 -0.00002 -0.00004 -0.00005 2.26731 A6 1.95071 0.00000 -0.00000 0.00000 -0.00000 1.95071 A7 1.78024 -0.00000 -0.00001 -0.00000 -0.00001 1.78023 A8 1.78542 0.00001 0.00000 0.00002 0.00002 1.78544 A9 1.86453 0.00001 0.00001 0.00004 0.00005 1.86458 A10 1.89863 -0.00000 0.00002 -0.00001 0.00001 1.89863 A11 1.93298 -0.00000 0.00001 -0.00004 -0.00003 1.93295 A12 1.92262 -0.00000 -0.00001 0.00001 -0.00000 1.92262 A13 1.91535 -0.00000 0.00000 0.00001 0.00001 1.91536 A14 1.92868 0.00000 -0.00003 -0.00001 -0.00004 1.92865 A15 1.93829 0.00000 -0.00000 0.00001 0.00001 1.93830 A16 1.95787 -0.00000 0.00000 -0.00000 0.00000 1.95788 A17 1.84968 -0.00000 0.00001 -0.00001 -0.00001 1.84967 A18 1.92988 0.00000 0.00002 0.00000 0.00002 1.92990 A19 1.90628 0.00000 -0.00001 0.00001 0.00000 1.90628 A20 1.87857 -0.00000 -0.00002 -0.00001 -0.00003 1.87854 A21 1.93249 0.00000 0.00001 -0.00002 -0.00001 1.93248 A22 1.89978 0.00000 0.00001 0.00003 0.00004 1.89982 A23 1.87578 -0.00000 -0.00001 -0.00001 -0.00002 1.87575 A24 1.89803 -0.00000 0.00002 -0.00000 0.00002 1.89805 A25 1.95717 -0.00000 -0.00003 -0.00000 -0.00003 1.95714 A26 1.89962 0.00000 0.00001 0.00000 0.00001 1.89963 A27 2.14032 0.00000 -0.00001 0.00000 -0.00001 2.14031 A28 2.11314 -0.00001 0.00001 -0.00002 -0.00001 2.11313 A29 2.02968 0.00000 0.00000 0.00001 0.00002 2.02969 A30 1.92662 -0.00001 -0.00000 -0.00003 -0.00003 1.92658 A31 1.93250 0.00000 -0.00000 -0.00000 -0.00001 1.93249 A32 1.92708 0.00000 0.00001 0.00000 0.00001 1.92709 A33 1.89480 0.00000 -0.00001 0.00001 0.00000 1.89481 A34 1.89185 0.00000 0.00001 0.00001 0.00002 1.89187 A35 1.88991 0.00000 -0.00000 0.00001 0.00001 1.88992 A36 1.98690 0.00000 0.00000 0.00001 0.00001 1.98691 A37 2.11142 0.00001 -0.00003 0.00003 0.00000 2.11142 A38 2.18486 -0.00001 0.00002 -0.00004 -0.00001 2.18484 A39 2.07743 0.00001 -0.00000 0.00001 0.00001 2.07744 A40 2.04529 0.00000 0.00001 0.00001 0.00001 2.04530 A41 2.16040 -0.00001 -0.00000 -0.00002 -0.00003 2.16037 A42 2.13354 0.00000 0.00000 0.00000 0.00000 2.13354 A43 2.05736 -0.00001 0.00000 -0.00003 -0.00003 2.05733 A44 2.09227 0.00000 -0.00000 0.00002 0.00002 2.09229 A45 2.00117 0.00000 -0.00000 0.00001 0.00001 2.00118 A46 2.08203 0.00000 -0.00000 0.00000 -0.00000 2.08203 A47 2.19997 -0.00000 0.00000 -0.00001 -0.00001 2.19996 A48 2.04538 0.00000 -0.00000 0.00001 0.00001 2.04539 A49 2.11278 0.00000 -0.00001 0.00001 0.00000 2.11278 A50 2.12503 -0.00000 0.00001 -0.00002 -0.00002 2.12501 A51 2.06625 -0.00000 -0.00000 -0.00001 -0.00001 2.06624 A52 2.12210 0.00000 -0.00000 0.00000 0.00000 2.12210 A53 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A54 1.93126 -0.00000 -0.00000 -0.00001 -0.00001 1.93125 A55 2.13636 0.00000 0.00001 0.00001 0.00002 2.13638 A56 2.21552 0.00000 -0.00001 0.00000 -0.00001 2.21550 A57 1.92801 -0.00001 -0.00000 -0.00002 -0.00003 1.92799 A58 2.10406 0.00001 0.00001 0.00002 0.00003 2.10409 A59 2.25104 0.00000 -0.00001 0.00000 -0.00000 2.25104 A60 2.06812 -0.00000 -0.00000 -0.00001 -0.00002 2.06810 A61 2.08395 0.00000 -0.00000 0.00002 0.00002 2.08396 A62 2.13112 -0.00000 0.00000 -0.00000 0.00000 2.13112 A63 2.12125 -0.00000 0.00000 -0.00001 -0.00001 2.12125 A64 2.09214 0.00000 0.00000 0.00000 0.00001 2.09215 A65 2.06979 0.00000 -0.00000 0.00001 0.00000 2.06979 A66 2.01547 -0.00001 0.00000 -0.00001 -0.00001 2.01546 A67 2.11547 0.00000 0.00000 -0.00000 -0.00000 2.11547 A68 2.15221 0.00000 -0.00000 0.00001 0.00001 2.15222 A69 2.11162 -0.00000 0.00000 -0.00000 0.00000 2.11162 A70 2.09761 -0.00000 -0.00000 -0.00000 -0.00000 2.09761 A71 2.07396 0.00000 -0.00000 0.00000 0.00000 2.07396 A72 2.11129 -0.00000 -0.00000 -0.00001 -0.00002 2.11128 A73 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 A74 2.09843 0.00000 0.00000 0.00002 0.00002 2.09844 A75 2.09260 0.00000 0.00001 0.00000 0.00001 2.09261 A76 2.09992 0.00000 -0.00000 0.00000 0.00000 2.09992 A77 2.09067 -0.00000 -0.00001 -0.00001 -0.00001 2.09066 A78 2.09268 0.00000 0.00001 0.00001 0.00002 2.09270 A79 2.10066 -0.00000 -0.00000 -0.00001 -0.00001 2.10065 A80 2.08985 -0.00000 -0.00000 -0.00001 -0.00001 2.08984 A81 2.08839 -0.00000 -0.00001 -0.00001 -0.00002 2.08837 A82 2.09708 -0.00000 0.00001 0.00000 0.00001 2.09709 A83 2.09771 0.00000 0.00000 0.00001 0.00001 2.09772 A84 3.14206 0.00001 -0.00001 0.00008 0.00007 3.14213 A85 3.14205 0.00001 -0.00005 0.00026 0.00021 3.14226 D1 0.00809 -0.00000 0.00005 -0.00023 -0.00017 0.00792 D2 -3.12946 -0.00000 0.00006 -0.00017 -0.00011 -3.12957 D3 -0.00658 0.00000 -0.00005 0.00024 0.00019 -0.00640 D4 -3.13646 0.00000 0.00003 0.00013 0.00016 -3.13630 D5 -2.87935 -0.00000 0.00011 -0.00022 -0.00011 -2.87946 D6 -0.80429 -0.00000 0.00011 -0.00019 -0.00008 -0.80438 D7 1.31867 -0.00000 0.00009 -0.00023 -0.00014 1.31853 D8 3.00433 -0.00000 -0.00003 -0.00021 -0.00024 3.00409 D9 0.01595 -0.00000 0.00008 -0.00022 -0.00014 0.01581 D10 -1.03744 -0.00000 -0.00008 0.00003 -0.00005 -1.03750 D11 1.04807 0.00000 -0.00005 0.00003 -0.00001 1.04806 D12 3.10274 0.00000 -0.00004 0.00005 0.00001 3.10274 D13 1.91555 0.00000 -0.00022 0.00005 -0.00017 1.91538 D14 -2.28212 0.00000 -0.00018 0.00006 -0.00013 -2.28224 D15 -0.22745 0.00000 -0.00018 0.00007 -0.00011 -0.22756 D16 -0.02266 -0.00000 -0.00005 0.00002 -0.00004 -0.02270 D17 3.12906 0.00000 -0.00003 0.00004 0.00001 3.12907 D18 -2.99076 -0.00000 0.00007 -0.00001 0.00007 -2.99069 D19 0.16096 -0.00000 0.00010 0.00001 0.00011 0.16108 D20 -0.00712 0.00000 -0.00004 0.00014 0.00011 -0.00701 D21 3.13023 0.00000 -0.00004 0.00009 0.00004 3.13028 D22 0.00189 0.00000 -0.00001 0.00005 0.00004 0.00194 D23 3.13954 -0.00000 -0.00002 -0.00007 -0.00008 3.13946 D24 -0.00471 0.00001 -0.00008 0.00036 0.00028 -0.00443 D25 3.12838 -0.00000 -0.00002 -0.00000 -0.00002 3.12836 D26 0.01820 0.00000 0.00000 0.00019 0.00019 0.01839 D27 -3.13410 0.00000 -0.00002 0.00017 0.00015 -3.13395 D28 -0.00821 -0.00001 0.00005 -0.00036 -0.00030 -0.00851 D29 -3.14110 0.00000 -0.00001 0.00002 0.00001 -3.14109 D30 -0.95083 0.00000 0.00009 0.00011 0.00020 -0.95064 D31 1.21868 0.00000 0.00011 0.00012 0.00023 1.21891 D32 -3.01908 0.00000 0.00010 0.00010 0.00019 -3.01889 D33 -3.01023 0.00000 0.00006 0.00010 0.00016 -3.01007 D34 -0.84072 0.00000 0.00009 0.00011 0.00020 -0.84052 D35 1.20471 0.00000 0.00007 0.00009 0.00016 1.20486 D36 1.14569 -0.00000 0.00010 0.00009 0.00020 1.14589 D37 -2.96799 0.00000 0.00013 0.00010 0.00023 -2.96775 D38 -0.92256 -0.00000 0.00011 0.00008 0.00019 -0.92237 D39 1.28123 -0.00000 -0.00004 0.00000 -0.00004 1.28119 D40 -0.80534 -0.00000 -0.00007 -0.00002 -0.00009 -0.80543 D41 -2.90697 -0.00000 -0.00007 -0.00003 -0.00010 -2.90707 D42 -2.96370 0.00000 -0.00002 0.00005 0.00002 -2.96368 D43 1.23291 0.00000 -0.00005 0.00002 -0.00003 1.23289 D44 -0.86872 0.00000 -0.00006 0.00002 -0.00003 -0.86875 D45 -0.84436 0.00000 -0.00005 0.00006 0.00001 -0.84434 D46 -2.93093 0.00000 -0.00008 0.00004 -0.00004 -2.93097 D47 1.25063 0.00000 -0.00008 0.00003 -0.00004 1.25058 D48 -3.05508 0.00000 -0.00004 0.00004 -0.00001 -3.05509 D49 0.07546 0.00000 -0.00010 0.00002 -0.00009 0.07538 D50 1.17376 -0.00000 -0.00006 0.00001 -0.00006 1.17371 D51 -1.97888 -0.00000 -0.00012 -0.00001 -0.00014 -1.97901 D52 -0.94988 -0.00000 -0.00003 -0.00001 -0.00004 -0.94992 D53 2.18066 -0.00000 -0.00009 -0.00003 -0.00012 2.18054 D54 1.11694 0.00000 0.00008 -0.00001 0.00007 1.11701 D55 -0.98178 0.00000 0.00009 -0.00000 0.00009 -0.98170 D56 -3.07470 -0.00000 0.00009 -0.00002 0.00007 -3.07463 D57 -1.06836 -0.00000 0.00006 -0.00002 0.00004 -1.06831 D58 3.11610 0.00000 0.00007 -0.00001 0.00006 3.11616 D59 1.02318 -0.00000 0.00007 -0.00002 0.00005 1.02323 D60 -3.13247 -0.00000 0.00008 -0.00001 0.00006 -3.13240 D61 1.05199 0.00000 0.00009 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0.00001 0.00365 D80 -3.13576 -0.00000 0.00000 -0.00000 -0.00000 -3.13576 D81 0.00106 0.00000 0.00000 0.00002 0.00002 0.00107 D82 -3.14036 -0.00000 -0.00001 -0.00000 -0.00001 -3.14036 D83 3.13655 0.00000 0.00001 0.00002 0.00002 3.13657 D84 -0.00486 0.00000 -0.00001 0.00000 -0.00000 -0.00487 D85 0.00422 -0.00000 0.00005 -0.00022 -0.00017 0.00405 D86 3.13284 -0.00000 -0.00005 -0.00010 -0.00014 3.13270 D87 -3.13312 -0.00000 0.00006 -0.00009 -0.00004 -3.13315 D88 -0.00450 0.00000 -0.00004 0.00003 -0.00001 -0.00451 D89 3.13490 0.00000 -0.00047 -0.00012 -0.00059 3.13432 D90 -0.00708 0.00000 -0.00046 -0.00014 -0.00060 -0.00768 D91 -0.01112 -0.00000 -0.00048 -0.00025 -0.00073 -0.01185 D92 3.13008 -0.00000 -0.00047 -0.00027 -0.00074 3.12934 D93 3.14121 0.00000 0.00001 0.00001 0.00001 3.14123 D94 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D95 -0.00259 0.00000 0.00000 0.00002 0.00003 -0.00257 D96 3.13752 0.00000 0.00000 0.00002 0.00002 3.13755 D97 3.13973 -0.00000 -0.00001 -0.00002 -0.00003 3.13970 D98 -0.00038 -0.00000 -0.00001 -0.00002 -0.00003 -0.00040 D99 -0.00204 -0.00000 0.00000 -0.00000 -0.00000 -0.00205 D100 3.14104 -0.00000 0.00001 -0.00000 0.00000 3.14104 D101 3.13963 -0.00000 -0.00003 -0.00002 -0.00005 3.13958 D102 -0.00249 -0.00000 -0.00007 -0.00003 -0.00010 -0.00259 D103 -0.00158 -0.00000 -0.00003 -0.00000 -0.00004 -0.00161 D104 3.13948 0.00000 -0.00007 -0.00002 -0.00008 3.13940 D105 -3.13935 0.00000 0.00003 0.00002 0.00005 -3.13931 D106 0.00220 0.00000 0.00002 0.00002 0.00004 0.00225 D107 0.00186 0.00000 0.00003 0.00000 0.00003 0.00189 D108 -3.13977 0.00000 0.00002 0.00001 0.00003 -3.13974 D109 0.00019 0.00000 0.00001 0.00001 0.00002 0.00021 D110 -3.14136 0.00000 -0.00000 -0.00000 -0.00001 -3.14137 D111 -3.14088 0.00000 0.00005 0.00002 0.00006 -3.14081 D112 0.00076 -0.00000 0.00003 0.00001 0.00004 0.00080 D113 -0.00075 -0.00000 -0.00001 -0.00001 -0.00001 -0.00077 D114 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D115 3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14087 D116 -0.00084 -0.00000 -0.00001 -0.00001 -0.00002 -0.00086 D117 0.00095 -0.00000 0.00001 -0.00001 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14060 D119 -3.14069 -0.00000 0.00003 0.00000 0.00003 -3.14066 D120 0.00096 -0.00000 0.00002 -0.00000 0.00002 0.00098 D121 -0.00067 0.00000 -0.00002 0.00001 -0.00001 -0.00068 D122 3.14087 0.00000 -0.00001 0.00001 0.00000 3.14087 D123 3.14105 0.00000 -0.00001 0.00001 -0.00000 3.14105 D124 -0.00060 0.00000 0.00000 0.00001 0.00001 -0.00059 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001948 0.000006 NO RMS Displacement 0.000392 0.000004 NO Predicted change in Energy=-1.303328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761796 -1.456364 2.590248 2 9 0 -3.561388 -1.046513 1.719429 3 9 0 -6.948161 -0.992391 -1.520828 4 8 0 -0.807889 0.397903 -1.195200 5 7 0 -2.256472 1.996775 0.866717 6 7 0 1.600741 -1.023357 0.196097 7 7 0 -2.030249 2.790692 -0.215481 8 7 0 -3.937980 3.410115 0.845997 9 7 0 8.794217 0.587840 -1.735273 10 6 0 -1.523817 -0.145937 -0.106129 11 6 0 -0.842267 -1.501179 0.250277 12 6 0 -1.427797 0.829375 1.089541 13 6 0 -2.985956 -0.386819 -0.484908 14 6 0 -0.760086 -2.410894 -0.970734 15 6 0 0.517299 -1.309359 0.857842 16 6 0 -3.939274 -0.823840 0.435222 17 6 0 -3.439554 -0.163420 -1.786790 18 6 0 2.690116 -0.895158 1.030148 19 6 0 -5.271907 -1.034560 0.122105 20 6 0 -4.766315 -0.362209 -2.154837 21 6 0 -3.399723 2.371709 1.469360 22 6 0 2.418030 -1.093680 2.365015 23 6 0 -5.660739 -0.795822 -1.188065 24 6 0 3.998338 -0.576486 0.455748 25 6 0 -3.068117 3.617967 -0.172779 26 6 0 5.138211 -0.426538 1.262646 27 6 0 4.131841 -0.414576 -0.932536 28 6 0 6.369535 -0.127620 0.707446 29 6 0 5.358819 -0.115658 -1.500214 30 6 0 6.490883 0.030320 -0.683267 31 6 0 7.755393 0.336712 -1.260430 32 1 0 -1.480972 -1.970159 1.007271 33 1 0 -0.387834 1.149900 1.199153 34 1 0 -1.754695 0.369012 2.022686 35 1 0 -0.120108 -1.965702 -1.733937 36 1 0 -1.752194 -2.572963 -1.399771 37 1 0 -0.343231 -3.381969 -0.694933 38 1 0 -1.067476 1.334134 -1.263895 39 1 0 -2.718307 0.171014 -2.524804 40 1 0 -5.975954 -1.369562 0.873398 41 1 0 -5.106568 -0.186610 -3.168610 42 1 0 -3.783419 1.870427 2.347363 43 1 0 3.092198 -1.057368 3.208880 44 1 0 -3.188783 4.403493 -0.905566 45 1 0 5.064100 -0.544088 2.339219 46 1 0 3.253597 -0.527873 -1.558612 47 1 0 7.242842 -0.014416 1.340866 48 1 0 5.450876 0.006520 -2.574300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429021 0.000000 3 F 8.749838 4.687476 0.000000 4 O 4.497981 4.261825 6.304117 0.000000 5 N 4.899456 3.419287 6.053713 2.984340 0.000000 6 N 2.573573 5.382254 8.719663 3.123650 4.944596 7 N 5.805611 4.562061 6.340466 2.859974 1.361115 8 N 6.986624 4.556998 5.834819 4.799726 2.196685 9 N 9.349261 12.933176 15.822945 9.619158 11.439981 10 C 3.769841 2.880173 5.669336 1.412228 2.464635 11 C 2.837339 3.123900 6.377902 2.386859 3.823043 12 C 3.503005 2.909970 6.372384 2.406345 1.448853 13 C 4.964490 2.371796 4.139918 2.421627 2.835588 14 C 3.988464 4.116528 6.372365 2.818157 5.004292 15 C 1.755739 4.176973 7.841660 2.980914 4.315600 16 C 5.210018 1.357044 3.592763 3.735840 3.312685 17 C 6.203347 3.617771 3.615004 2.755126 3.620391 18 C 2.543085 6.291210 9.970623 4.342836 5.732253 19 C 6.532627 2.340397 2.347518 4.869773 4.340079 20 C 7.367023 4.114615 2.357870 4.143405 4.581911 21 C 5.764440 3.431167 5.731476 4.208727 1.345650 22 C 1.710374 6.014353 10.140788 5.030557 5.800584 23 C 7.480703 3.594946 1.344183 4.997517 4.858988 24 C 3.975610 7.679015 11.131293 5.174445 6.775929 25 C 6.931911 5.057780 6.174738 4.064823 2.089876 26 C 4.687864 8.733616 12.415648 6.486664 7.791697 27 C 4.985231 8.161987 11.110644 5.012989 7.061337 28 C 6.062775 10.024555 13.530487 7.443900 8.885179 29 C 6.297776 9.529044 12.338187 6.195569 8.249691 30 C 6.763768 10.391375 13.503902 7.325932 9.098660 31 C 8.182496 11.783989 14.765800 8.563750 10.369089 32 H 2.792814 2.385042 6.102252 3.303276 4.044468 33 H 3.170080 3.894401 7.417925 2.544577 2.078345 34 H 3.160198 2.315127 6.432885 3.354410 2.058557 35 H 4.442494 4.961154 6.900367 2.519903 5.198912 36 H 4.846358 3.915691 5.432397 3.124036 5.125794 37 H 3.965029 4.651885 7.072291 3.841043 5.918626 38 H 5.097797 4.559309 6.329391 0.973978 2.528303 39 H 6.397127 4.495182 4.500349 2.338594 3.879319 40 H 6.953588 2.578809 2.611468 5.840541 5.016654 41 H 8.319520 5.198070 2.599217 4.765988 5.401304 42 H 5.637864 2.992012 5.759707 4.855085 2.130691 43 H 2.443906 6.818269 11.098792 6.060067 6.589521 44 H 7.884524 6.060693 6.605077 4.668757 3.130892 45 H 4.405120 8.662310 12.625188 6.918072 7.887650 46 H 4.927900 7.580142 10.212398 4.181483 6.528164 47 H 6.756044 10.860015 14.509663 8.450794 9.721455 48 H 7.127415 10.038221 12.483740 6.420844 8.672078 6 7 8 9 10 6 N 0.000000 7 N 5.282089 0.000000 8 N 7.124288 2.269329 0.000000 9 N 7.620514 11.150399 13.294248 0.000000 10 C 3.259459 2.981982 4.402298 10.471598 0.000000 11 C 2.489887 4.477542 5.836019 10.058241 1.558274 12 C 3.660998 2.431624 3.608399 10.607897 1.545989 13 C 4.680464 3.329045 4.134533 11.886372 1.529493 14 C 2.976618 5.407422 6.876311 10.042988 2.541821 15 C 1.301365 4.944941 6.490230 8.878681 2.539478 16 C 5.548762 4.139158 4.253834 12.994063 2.566524 17 C 5.484151 3.630693 4.466559 12.256924 2.548524 18 C 1.377974 6.117102 7.905753 6.863445 4.428283 19 C 6.873055 5.025421 4.696649 14.280681 3.858746 20 C 6.819341 4.603036 4.890968 13.600244 3.841584 21 C 6.176755 2.211265 1.325364 12.733578 3.512795 22 C 2.318859 6.444726 7.936652 7.765026 4.747939 23 C 7.395726 5.195138 4.979479 14.531335 4.325165 24 C 2.452668 6.937744 8.889905 5.399693 5.567340 25 C 6.593648 1.327922 1.355643 12.342528 4.068940 26 C 3.742648 7.995139 9.862593 4.835583 6.806974 27 C 2.837410 6.982784 9.105682 4.836007 5.722027 28 C 4.879059 8.940062 10.898606 3.515372 7.935190 29 C 4.221912 8.043367 10.215980 3.514558 7.022469 30 C 5.079075 8.969291 11.069004 2.592854 8.037386 31 C 6.469235 10.142620 12.272645 1.169485 9.363178 32 H 3.324363 4.945961 5.916945 10.938208 2.137588 33 H 3.111848 2.718624 4.223367 9.655922 2.161808 34 H 4.066211 3.309057 3.924237 11.200432 2.202347 35 H 2.752157 5.345805 7.080368 9.272851 2.816328 36 H 4.023711 5.499877 6.754135 11.014990 2.759732 37 H 3.183710 6.416982 7.837671 10.016718 3.494622 38 H 3.848211 2.036582 4.123243 9.901118 1.933721 39 H 5.242519 3.559369 4.831322 11.547091 2.716110 40 H 7.614782 5.836262 5.196094 15.125955 4.719985 41 H 7.550457 5.200869 5.515351 13.995930 4.713443 42 H 6.480055 3.238621 2.156068 13.285702 3.897582 43 H 3.361913 7.264522 8.658234 7.724272 5.755657 44 H 7.321469 2.102271 2.148504 12.603170 4.910043 45 H 4.100918 8.244820 9.944993 5.638840 7.038388 46 H 2.460984 6.382468 8.544511 5.654599 5.007920 47 H 5.844806 9.812292 11.703978 3.497443 8.886249 48 H 4.853791 8.323634 10.556207 3.495686 7.400098 11 12 13 14 15 11 C 0.000000 12 C 2.545327 0.000000 13 C 2.525411 2.527029 0.000000 14 C 1.524861 3.897424 3.047524 0.000000 15 C 1.501449 2.900219 3.863528 2.487725 0.000000 16 C 3.175602 3.077137 1.395149 3.821347 4.502819 17 C 3.561620 3.647751 1.396623 3.591189 4.895297 18 C 3.667859 4.464835 5.896745 4.266717 2.218646 19 C 4.455993 4.380338 2.452265 4.842016 5.842236 20 C 4.741306 4.805368 2.441096 4.652858 6.155477 21 C 4.798541 2.532103 3.405854 5.982894 5.409923 22 C 3.907391 4.485015 6.150185 4.791940 2.435337 23 C 5.077797 5.074106 2.795742 5.164503 6.528216 24 C 4.932416 5.641018 7.049906 5.295517 3.580002 25 C 5.598128 3.472800 4.017771 6.504683 6.180285 26 C 6.160021 6.687282 8.310091 6.611774 4.721871 27 C 5.226997 6.045312 7.131913 5.283720 4.131708 28 C 7.355661 7.865127 9.434729 7.672100 5.972252 29 C 6.590702 7.325168 8.410687 6.556634 5.515947 30 C 7.549310 8.153946 9.488089 7.656286 6.312960 31 C 8.920753 9.491895 10.793587 8.952466 7.719238 32 H 1.095868 2.801248 2.645476 2.150912 2.109993 33 H 2.852208 1.093743 3.456560 4.186434 2.642672 34 H 2.733418 1.090668 2.894013 4.204484 3.055445 35 H 2.162036 4.182647 3.502290 1.090984 2.748525 36 H 2.167797 4.228216 2.671772 1.092986 3.441527 37 H 2.163292 4.700644 3.999880 1.092164 2.728980 38 H 3.222178 2.433778 2.692409 3.769040 3.741836 39 H 3.743905 3.893886 2.131664 3.593885 4.909475 40 H 5.173041 5.056458 3.427954 5.629430 6.493550 41 H 5.621489 5.718167 3.426271 5.354438 7.007193 42 H 4.941242 2.866157 3.708485 6.203226 5.552107 43 H 4.942703 5.336830 7.144065 5.843055 3.495853 44 H 6.458116 4.455989 4.813022 7.234548 7.034297 45 H 6.337576 6.752247 8.532516 6.954272 4.842884 46 H 4.582084 5.547097 6.332832 4.472249 3.733269 47 H 8.292698 8.715225 10.397137 8.667956 6.866085 48 H 7.060810 7.836898 8.700599 6.855024 6.152343 16 17 18 19 20 16 C 0.000000 17 C 2.371331 0.000000 18 C 6.656414 6.785531 0.000000 19 C 1.385047 2.785728 8.014848 0.000000 20 C 2.757808 1.391140 8.125671 2.427374 0.000000 21 C 3.401777 4.126861 6.924699 4.113737 4.740958 22 C 6.649228 7.239762 1.376703 8.010572 8.519326 23 C 2.366281 2.385805 8.641014 1.387347 1.386601 24 C 7.941492 7.779578 1.463875 9.287550 9.147689 25 C 4.567081 4.128182 7.414349 5.156515 4.759646 26 C 9.123772 9.107488 2.503363 10.490046 10.477737 27 C 8.196412 7.623572 2.482269 9.482991 8.981868 28 C 10.335878 10.121300 3.772449 11.691378 11.500211 29 C 9.523758 8.803169 3.759299 10.792990 10.149269 30 C 10.524675 9.993442 4.270612 11.838320 11.359758 31 C 11.873810 11.218468 5.693969 13.172028 12.573052 32 H 2.772100 3.860975 4.307450 4.003755 4.835071 33 H 4.134243 4.466952 3.699270 5.457661 5.718988 34 H 2.952173 4.199327 4.726479 4.237098 5.201561 35 H 4.538186 3.777531 4.084555 5.554543 4.933112 36 H 3.348126 2.966962 5.334197 4.131727 3.813461 37 H 4.555525 4.597655 4.285012 5.519939 5.551032 38 H 3.973798 2.853566 4.934762 5.020851 4.165665 39 H 3.352946 1.084761 6.559379 3.870453 2.148380 40 H 2.153573 3.868424 8.680461 1.082751 3.412945 41 H 3.841385 2.165387 8.883687 3.402228 1.083671 42 H 3.307514 4.620173 7.161716 3.950483 5.120601 43 H 7.562362 8.271617 2.221453 8.915546 9.539860 44 H 5.448482 4.657912 8.147647 5.913369 5.173123 45 H 9.206749 9.459440 2.733627 10.582495 10.810490 46 H 7.469964 6.706948 2.674713 8.704352 8.043750 47 H 11.247893 11.131847 4.647534 12.615269 12.512424 48 H 9.895536 8.926858 4.628916 11.105517 10.232444 21 22 23 24 25 21 C 0.000000 22 C 6.830619 0.000000 23 C 4.712468 8.830606 0.000000 24 C 8.028110 2.531830 9.800407 0.000000 25 C 2.088000 7.664060 5.218623 8.241557 0.000000 26 C 8.987170 3.009931 11.079696 1.404592 9.260792 27 C 8.381941 3.777853 9.803330 1.404055 8.287221 28 C 10.112643 4.392630 12.197005 2.426398 10.191834 29 C 9.576921 4.954267 11.044941 2.426739 9.312104 30 C 10.389417 5.209946 12.190129 2.806840 10.222832 31 C 11.663172 6.608882 13.464043 4.230209 11.362129 32 H 4.769376 4.220651 4.865082 5.680610 5.927790 33 H 3.261488 3.777004 6.106404 4.771955 3.893259 34 H 2.650109 4.434894 5.188732 6.037106 4.135318 35 H 6.311111 4.899384 5.689041 4.866851 6.504255 36 H 5.949457 5.809703 4.298810 6.363764 6.447074 37 H 6.865210 4.714245 5.933568 5.295660 7.529725 38 H 3.739869 5.586772 5.063647 5.680679 3.226297 39 H 4.610936 7.203592 3.373358 7.386188 4.187586 40 H 4.581402 8.529947 2.162908 10.014484 5.867320 41 H 5.564987 9.384207 2.144948 9.807512 5.254055 42 H 1.081386 6.873442 4.809622 8.373848 3.149075 43 H 7.545166 1.080708 9.798747 2.938038 8.440607 44 H 3.132558 8.505996 5.763962 8.849185 1.081013 45 H 8.994155 2.702667 11.292798 2.164339 9.474481 46 H 7.864022 4.051315 8.926056 2.148174 7.685869 47 H 10.907534 5.049011 13.172262 3.409717 11.036358 48 H 10.013910 5.899612 11.226459 3.410419 9.559450 26 27 28 29 30 26 C 0.000000 27 C 2.414901 0.000000 28 C 1.383386 2.789114 0.000000 29 C 2.789033 1.384588 2.428055 0.000000 30 C 2.413507 2.413534 1.404903 1.403667 0.000000 31 C 3.714580 3.715114 2.451274 2.450653 1.423369 32 H 6.801585 6.138922 8.069405 7.517273 8.391085 33 H 5.746856 5.236330 6.894626 6.473967 7.218983 34 H 6.980166 6.633148 8.244975 7.952850 8.684840 35 H 6.244874 4.596445 7.173169 5.787567 6.985214 36 H 7.692417 6.284808 8.739711 7.524290 8.674029 37 H 6.527855 5.374770 7.590697 6.620471 7.638649 38 H 6.927765 5.495515 7.831478 6.592042 7.691934 39 H 8.742238 7.057108 9.650155 8.146898 9.392563 40 H 11.160890 10.312174 12.408910 11.648322 12.641397 41 H 11.164636 9.507902 12.113143 10.597779 11.862751 42 H 9.276214 8.867374 10.476831 10.115775 10.868855 43 H 2.893431 4.318028 4.226410 5.310363 5.280429 44 H 9.867582 8.763906 10.700197 9.686993 10.624029 45 H 1.085505 3.404447 2.130796 3.874488 3.391324 46 H 3.394339 1.084491 3.873537 2.145995 3.399681 47 H 2.146028 3.873862 1.084759 3.410503 2.159759 48 H 3.873945 2.147688 3.410540 1.084925 2.158283 31 32 33 34 35 31 C 0.000000 32 H 9.786448 0.000000 33 H 8.545348 3.311576 0.000000 34 H 10.060898 2.564705 1.776598 0.000000 35 H 8.218810 3.060423 4.287385 4.715398 0.000000 36 H 9.943834 2.496153 4.740843 4.513140 1.773172 37 H 8.929506 2.486998 4.911964 4.842266 1.770629 38 H 8.879070 4.030822 2.561731 3.493615 3.465164 39 H 10.551043 4.311748 4.500798 4.652679 3.455672 40 H 14.000518 4.536905 6.138476 4.707709 6.437742 41 H 13.013265 5.810677 6.567349 6.204299 5.485275 42 H 12.186576 4.674100 3.656165 2.544678 6.692738 43 H 6.607842 5.156952 4.584938 5.189797 5.964513 44 H 11.680737 6.870153 4.781321 5.187322 7.118260 45 H 4.579994 6.829768 5.821764 6.886938 6.744450 46 H 4.593756 5.574951 4.866231 6.221984 3.671508 47 H 2.674461 8.946572 7.720294 9.031477 8.214315 48 H 2.673215 8.048939 7.045339 8.554761 5.969232 36 37 38 39 40 36 H 0.000000 37 H 1.771007 0.000000 38 H 3.968968 4.805193 0.000000 39 H 3.119051 4.648990 2.380753 0.000000 40 H 4.945262 6.183609 5.997595 4.953122 0.000000 41 H 4.480546 6.246502 4.717506 2.499234 4.300353 42 H 6.157158 6.976971 4.550291 5.268822 4.180587 43 H 6.856007 5.696112 6.559565 8.255061 9.369276 44 H 7.139955 8.291861 3.748241 4.556003 6.652909 45 H 8.034815 6.819008 7.355704 9.205214 11.167490 46 H 5.409766 4.672149 4.714403 6.089795 9.581635 47 H 9.745149 8.545958 8.812761 10.686547 13.296297 48 H 7.740638 6.970334 6.780017 8.170989 12.014686 41 42 43 44 45 41 H 0.000000 42 H 6.033911 0.000000 43 H 10.423549 7.522520 0.000000 44 H 5.465192 4.165521 9.284416 0.000000 45 H 11.571796 9.171071 2.215438 10.154667 0.000000 46 H 8.520617 8.398099 4.799520 8.139355 4.297822 47 H 13.148116 11.231390 4.669590 11.549164 2.454420 48 H 10.575922 10.628693 6.335644 9.836755 4.959378 46 47 48 46 H 0.000000 47 H 4.958295 0.000000 48 H 2.478958 4.305822 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): 0.2935869 0.0605632 0.0594179 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9217535311 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000001 -0.000010 0.000041 Rot= 1.000000 -0.000012 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2571 210. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982372 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000001429 -0.000012201 -0.000006978 2 9 -0.000001299 -0.000004881 -0.000001291 3 9 0.000008116 0.000002938 0.000000815 4 8 0.000002621 0.000000487 0.000006141 5 7 0.000013345 -0.000004836 0.000000656 6 7 0.000004188 -0.000002195 -0.000005173 7 7 -0.000011210 -0.000014173 -0.000006633 8 7 -0.000009342 -0.000018511 -0.000010845 9 7 0.000000531 0.000007382 0.000000529 10 6 0.000004606 0.000001834 -0.000005426 11 6 -0.000002516 0.000000193 -0.000004586 12 6 -0.000003767 0.000004286 0.000007203 13 6 -0.000003617 0.000000787 -0.000002820 14 6 0.000000821 -0.000002517 -0.000006231 15 6 -0.000001712 0.000002150 0.000009365 16 6 -0.000007248 -0.000003736 -0.000002548 17 6 -0.000002186 0.000001814 -0.000003009 18 6 -0.000006997 -0.000007492 -0.000001850 19 6 0.000009897 0.000000248 0.000004659 20 6 0.000000874 0.000003012 0.000000552 21 6 -0.000001303 0.000006617 0.000012991 22 6 0.000005233 0.000004962 0.000000184 23 6 -0.000011209 0.000001337 -0.000011049 24 6 0.000004276 -0.000000259 0.000002889 25 6 0.000008730 0.000023359 0.000024451 26 6 0.000000579 -0.000002190 0.000002092 27 6 0.000001093 0.000002525 -0.000007940 28 6 0.000001224 -0.000000627 0.000005921 29 6 -0.000002421 0.000002894 0.000001933 30 6 -0.000000931 0.000004790 -0.000004138 31 6 -0.000001490 -0.000005717 0.000006876 32 1 0.000000181 0.000000132 -0.000003784 33 1 -0.000000451 -0.000002231 0.000001649 34 1 0.000001680 -0.000002542 -0.000000729 35 1 0.000001314 0.000003921 -0.000002561 36 1 0.000001327 0.000002923 -0.000003044 37 1 -0.000000317 0.000002213 -0.000004827 38 1 -0.000001719 0.000001789 0.000002037 39 1 0.000001094 0.000003890 0.000001419 40 1 -0.000002175 -0.000002035 -0.000003876 41 1 0.000000191 0.000004531 -0.000001683 42 1 0.000001138 -0.000003331 0.000002391 43 1 -0.000000553 -0.000004078 -0.000001196 44 1 0.000000586 0.000000486 0.000006048 45 1 -0.000000688 -0.000003563 -0.000000967 46 1 0.000000905 0.000002573 0.000000947 47 1 -0.000000124 -0.000001548 0.000001333 48 1 0.000000156 0.000004590 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024451 RMS 0.000005621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014320 RMS 0.000002484 Search for a local minimum. Step number 17 out of a maximum of 270 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= -5.80D-09 DEPred=-1.30D-08 R= 4.45D-01 Trust test= 4.45D-01 RLast= 1.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00221 0.00468 0.00480 0.00717 Eigenvalues --- 0.00965 0.01025 0.01288 0.01475 0.01591 Eigenvalues --- 0.01703 0.01799 0.01822 0.02017 0.02035 Eigenvalues --- 0.02042 0.02115 0.02122 0.02130 0.02148 Eigenvalues --- 0.02171 0.02172 0.02193 0.02207 0.02213 Eigenvalues --- 0.02227 0.02238 0.02256 0.02260 0.02271 Eigenvalues --- 0.02349 0.02460 0.02483 0.02778 0.02933 Eigenvalues --- 0.03899 0.04213 0.04902 0.04945 0.05422 Eigenvalues --- 0.05607 0.05670 0.05695 0.05883 0.06295 Eigenvalues --- 0.06885 0.07511 0.08295 0.09284 0.12730 Eigenvalues --- 0.14869 0.15590 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16027 0.16041 0.16129 0.16162 0.17023 Eigenvalues --- 0.17635 0.19058 0.19446 0.21325 0.22021 Eigenvalues --- 0.22493 0.22714 0.23105 0.23376 0.23944 Eigenvalues --- 0.24268 0.24286 0.24542 0.24924 0.24993 Eigenvalues --- 0.25062 0.25172 0.25765 0.26097 0.26248 Eigenvalues --- 0.27649 0.28195 0.29051 0.29729 0.30003 Eigenvalues --- 0.30866 0.32347 0.32988 0.33640 0.34363 Eigenvalues --- 0.34382 0.34524 0.34617 0.34877 0.35286 Eigenvalues --- 0.35306 0.35381 0.35401 0.35471 0.35540 Eigenvalues --- 0.35644 0.35763 0.35836 0.35939 0.36236 Eigenvalues --- 0.36905 0.39261 0.41443 0.41980 0.42241 Eigenvalues --- 0.42888 0.43094 0.44725 0.45066 0.46006 Eigenvalues --- 0.46320 0.46732 0.46871 0.47062 0.47538 Eigenvalues --- 0.47765 0.48256 0.48480 0.51007 0.51739 Eigenvalues --- 0.52201 0.52889 0.54513 0.56003 0.59945 Eigenvalues --- 0.62039 0.64982 1.22200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-8.75725033D-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=T Rises=F RFO-DIIS coefs: 0.73576 0.26523 -0.00098 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013717 RMS(Int)= 0.00000000 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 3.31787 -0.00000 0.00002 -0.00004 -0.00002 3.31785 R2 3.23214 0.00000 -0.00001 0.00003 0.00002 3.23215 R3 2.56444 0.00000 0.00000 -0.00000 0.00000 2.56444 R4 2.54014 -0.00001 0.00000 -0.00002 -0.00001 2.54012 R5 2.66872 -0.00000 -0.00000 -0.00000 -0.00000 2.66872 R6 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 -0.00000 0.00001 0.00000 2.57214 R8 2.73794 -0.00000 0.00000 -0.00001 -0.00001 2.73793 R9 2.54291 0.00001 0.00000 0.00000 0.00001 2.54292 R10 2.45922 0.00000 0.00000 0.00000 0.00000 2.45923 R11 2.60399 -0.00000 0.00001 -0.00001 -0.00001 2.60399 R12 2.50941 0.00000 -0.00000 0.00001 0.00001 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00001 -0.00001 2.56179 R15 2.21001 0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00001 -0.00001 0.00000 2.94471 R17 2.92150 0.00001 -0.00000 0.00001 0.00001 2.92151 R18 2.89032 0.00001 -0.00000 0.00003 0.00002 2.89034 R19 2.88157 0.00000 -0.00001 0.00001 0.00001 2.88157 R20 2.83733 0.00000 -0.00000 0.00001 0.00001 2.83734 R21 2.07089 -0.00000 -0.00000 0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 -0.00000 0.00000 -0.00000 2.06106 R24 2.63645 0.00000 -0.00001 0.00001 0.00001 2.63646 R25 2.63924 0.00000 0.00001 -0.00001 -0.00000 2.63923 R26 2.06166 0.00000 0.00000 -0.00000 0.00000 2.06166 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61736 -0.00000 0.00000 -0.00001 -0.00001 2.61735 R30 2.62887 0.00000 -0.00000 0.00001 0.00000 2.62888 R31 2.04990 -0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 -0.00000 0.00000 -0.00000 2.60159 R33 2.76632 0.00000 -0.00000 0.00001 0.00001 2.76633 R34 2.62171 0.00001 -0.00000 0.00001 0.00001 2.62172 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62030 -0.00000 0.00000 -0.00001 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65328 0.00000 -0.00000 0.00001 0.00001 2.65329 R42 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00001 -0.00000 2.61422 R44 2.05131 -0.00000 -0.00000 0.00000 -0.00000 2.05131 R45 2.61649 -0.00000 0.00000 -0.00001 -0.00001 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65488 0.00000 -0.00000 0.00001 0.00001 2.65489 R48 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 0.00000 -0.00000 0.00001 0.00000 2.05021 R51 2.68978 -0.00000 -0.00000 -0.00000 -0.00000 2.68977 A1 1.55795 0.00000 -0.00000 0.00001 0.00000 1.55796 A2 1.86445 -0.00000 -0.00000 -0.00001 -0.00001 1.86444 A3 2.09116 0.00001 -0.00001 0.00003 0.00002 2.09118 A4 1.91215 -0.00000 -0.00000 -0.00000 -0.00001 1.91214 A5 2.26731 -0.00000 0.00001 -0.00003 -0.00001 2.26730 A6 1.95071 -0.00000 -0.00000 -0.00000 -0.00000 1.95071 A7 1.78023 0.00000 0.00000 0.00001 0.00001 1.78024 A8 1.78544 0.00000 -0.00001 0.00002 0.00001 1.78545 A9 1.86458 0.00000 -0.00001 0.00001 0.00000 1.86458 A10 1.89863 -0.00000 -0.00000 -0.00002 -0.00002 1.89862 A11 1.93295 0.00000 0.00001 -0.00001 0.00000 1.93295 A12 1.92262 0.00000 0.00000 0.00001 0.00001 1.92263 A13 1.91536 -0.00000 -0.00000 0.00000 -0.00000 1.91536 A14 1.92865 0.00000 0.00001 -0.00000 0.00001 1.92866 A15 1.93830 0.00000 -0.00000 0.00001 0.00000 1.93830 A16 1.95788 0.00000 -0.00000 0.00001 0.00001 1.95788 A17 1.84967 -0.00000 0.00000 -0.00001 -0.00001 1.84966 A18 1.92990 -0.00000 -0.00001 -0.00001 -0.00001 1.92989 A19 1.90628 0.00000 -0.00000 0.00001 0.00001 1.90629 A20 1.87854 0.00000 0.00001 -0.00000 0.00000 1.87854 A21 1.93248 0.00000 0.00000 -0.00000 0.00000 1.93248 A22 1.89982 -0.00000 -0.00001 0.00001 0.00000 1.89982 A23 1.87575 -0.00000 0.00001 -0.00000 0.00000 1.87576 A24 1.89805 -0.00000 -0.00001 -0.00001 -0.00001 1.89803 A25 1.95714 0.00000 0.00001 -0.00000 0.00001 1.95714 A26 1.89963 -0.00000 -0.00000 0.00000 -0.00000 1.89963 A27 2.14031 0.00000 0.00000 0.00000 0.00001 2.14031 A28 2.11313 -0.00000 0.00000 -0.00001 -0.00001 2.11313 A29 2.02969 -0.00000 -0.00000 0.00001 0.00000 2.02970 A30 1.92658 -0.00000 0.00001 -0.00002 -0.00001 1.92657 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A33 1.89481 0.00000 -0.00000 0.00001 0.00001 1.89482 A34 1.89187 0.00000 -0.00000 0.00001 0.00000 1.89187 A35 1.88992 0.00000 -0.00000 0.00001 0.00001 1.88993 A36 1.98691 0.00000 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000563 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-7.588715D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.456170 2.590317 2 9 0 -3.561464 -1.046569 1.719383 3 9 0 -6.948079 -0.992506 -1.521027 4 8 0 -0.807873 0.398012 -1.195107 5 7 0 -2.256600 1.996802 0.866771 6 7 0 1.600772 -1.023352 0.196135 7 7 0 -2.030496 2.790688 -0.215477 8 7 0 -3.938199 3.410035 0.846080 9 7 0 8.794230 0.587652 -1.735419 10 6 0 -1.523823 -0.145870 -0.106075 11 6 0 -0.842239 -1.501095 0.250338 12 6 0 -1.427872 0.829448 1.089603 13 6 0 -2.985949 -0.386800 -0.484918 14 6 0 -0.760009 -2.410808 -0.970675 15 6 0 0.517322 -1.309251 0.857916 16 6 0 -3.939295 -0.823876 0.435163 17 6 0 -3.439492 -0.163412 -1.786820 18 6 0 2.690151 -0.895103 1.030166 19 6 0 -5.271900 -1.034634 0.121977 20 6 0 -4.766228 -0.362247 -2.154938 21 6 0 -3.399824 2.371716 1.469483 22 6 0 2.418071 -1.093472 2.365056 23 6 0 -5.660683 -0.795896 -1.188214 24 6 0 3.998381 -0.576510 0.455733 25 6 0 -3.068333 3.618000 -0.172665 26 6 0 5.138285 -0.426667 1.262606 27 6 0 4.131854 -0.414574 -0.932556 28 6 0 6.369612 -0.127814 0.707383 29 6 0 5.358835 -0.115720 -1.500253 30 6 0 6.490929 0.030160 -0.683331 31 6 0 7.755444 0.336482 -1.260518 32 1 0 -1.480945 -1.970087 1.007324 33 1 0 -0.387924 1.150019 1.199220 34 1 0 -1.754751 0.369068 2.022746 35 1 0 -0.120032 -1.965582 -1.733858 36 1 0 -1.752105 -2.572907 -1.399724 37 1 0 -0.343122 -3.381866 -0.694868 38 1 0 -1.067570 1.334209 -1.263852 39 1 0 -2.718212 0.171051 -2.524788 40 1 0 -5.975981 -1.369674 0.873222 41 1 0 -5.106435 -0.186658 -3.168728 42 1 0 -3.783455 1.870430 2.347511 43 1 0 3.092244 -1.057070 3.208915 44 1 0 -3.189075 4.403500 -0.905469 45 1 0 5.064193 -0.544261 2.339176 46 1 0 3.253582 -0.527797 -1.558606 47 1 0 7.242947 -0.014691 1.340781 48 1 0 5.450873 0.006483 -2.574340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429134 0.000000 3 F 8.749911 4.687467 0.000000 4 O 4.497934 4.261846 6.304118 0.000000 5 N 4.899448 3.419316 6.053720 2.984339 0.000000 6 N 2.573568 5.382332 8.719659 3.123684 4.944735 7 N 5.805635 4.562026 6.340319 2.859961 1.361116 8 N 6.986605 4.556962 5.834805 4.799757 2.196686 9 N 9.349253 12.933271 15.822868 9.619162 11.440189 10 C 3.769835 2.880197 5.669341 1.412226 2.464637 11 C 2.837354 3.123919 6.377905 2.386860 3.823048 12 C 3.503001 2.910030 6.372409 2.406332 1.448848 13 C 4.964526 2.371804 4.139913 2.421635 2.835591 14 C 3.988484 4.116516 6.372337 2.818179 5.004300 15 C 1.755730 4.177035 7.841678 2.980904 4.315636 16 C 5.210098 1.357044 3.592757 3.735853 3.312699 17 C 6.203363 3.617776 3.615000 2.755130 3.620401 18 C 2.543081 6.291315 9.970634 4.342828 5.732378 19 C 6.532715 2.340393 2.347513 4.869776 4.340087 20 C 7.367062 4.114622 2.357869 4.143410 4.581929 21 C 5.764408 3.431217 5.731602 4.208771 1.345654 22 C 1.710382 6.014477 10.140839 5.030507 5.800621 23 C 7.480776 3.594952 1.344176 4.997523 4.859003 24 C 3.975610 7.679129 11.131290 5.174460 6.776111 25 C 6.931917 5.057789 6.174729 4.064897 2.089886 26 C 4.687855 8.733759 12.415674 6.486697 7.791932 27 C 4.985235 8.162067 11.110590 5.012996 7.061491 28 C 6.062764 10.024695 13.530499 7.443940 8.885433 29 C 6.297774 9.529127 12.338124 6.195589 8.249873 30 C 6.763760 10.391486 13.503871 7.325964 9.098888 31 C 8.182485 11.784101 14.765760 8.563787 10.369331 32 H 2.792856 2.385052 6.102277 3.303274 4.044454 33 H 3.170066 3.894473 7.417938 2.544538 2.078345 34 H 3.160196 2.315225 6.432952 3.354399 2.058556 35 H 4.442486 4.961140 6.900319 2.519912 5.198911 36 H 4.846383 3.915650 5.432359 3.124068 5.125793 37 H 3.965058 4.651876 7.072272 3.841057 5.918631 38 H 5.097800 4.559309 6.329308 0.973978 2.528315 39 H 6.397100 4.495182 4.500353 2.338581 3.879320 40 H 6.953710 2.578814 2.611448 5.840552 5.016673 41 H 8.319548 5.198078 2.599223 4.765990 5.401325 42 H 5.637809 2.992107 5.759934 4.855125 2.130692 43 H 2.443920 6.818404 11.098856 6.059998 6.589530 44 H 7.884539 6.060674 6.604991 4.668827 3.130900 45 H 4.405102 8.662472 12.625244 6.918106 7.887902 46 H 4.927904 7.580184 10.212310 4.181468 6.528259 47 H 6.756034 10.860175 14.509697 8.450843 9.721738 48 H 7.127418 10.038286 12.483647 6.420863 8.672240 6 7 8 9 10 6 N 0.000000 7 N 5.282275 0.000000 8 N 7.124433 2.269323 0.000000 9 N 7.620503 11.150707 13.294537 0.000000 10 C 3.259509 2.981955 4.402303 10.471630 0.000000 11 C 2.489875 4.477537 5.836016 10.058212 1.558276 12 C 3.661125 2.431635 3.608390 10.608043 1.545994 13 C 4.680496 3.328952 4.134525 11.886376 1.529504 14 C 2.976536 5.407404 6.876314 10.042862 2.541828 15 C 1.301367 4.945002 6.490260 8.878672 2.539490 16 C 5.548808 4.139072 4.253806 12.994094 2.566541 17 C 5.484147 3.630578 4.466587 12.256863 2.548529 18 C 1.377970 6.117286 7.905892 6.863440 4.428315 19 C 6.873081 5.025302 4.696612 14.280677 3.858754 20 C 6.819332 4.602906 4.890998 13.600158 3.841594 21 C 6.176881 2.211263 1.325363 12.733783 3.512834 22 C 2.318861 6.444812 7.936689 7.765016 4.747944 23 C 7.395734 5.195003 4.979474 14.531281 4.325178 24 C 2.452670 6.938004 8.890119 5.399684 5.567389 25 C 6.593839 1.327925 1.355639 12.342836 4.068988 26 C 3.742644 7.995468 9.862877 4.835590 6.807042 27 C 2.837416 6.983012 9.105874 4.835990 5.722059 28 C 4.879057 8.940421 10.898925 3.515387 7.935260 29 C 4.221915 8.043635 10.216216 3.514538 7.022508 30 C 5.079074 8.969621 11.069299 2.592851 8.037442 31 C 6.469232 10.142970 12.272969 1.169485 9.363236 32 H 3.324351 4.945930 5.916909 10.938184 2.137583 33 H 3.112014 2.718677 4.223368 9.656102 2.161803 34 H 4.066310 3.309066 3.924216 11.200561 2.202355 35 H 2.752060 5.345788 7.080377 9.272705 2.816320 36 H 4.023639 5.499826 6.754127 11.014854 2.759737 37 H 3.183583 6.416968 7.837667 10.016538 3.494625 38 H 3.848338 2.036578 4.123273 9.901253 1.933714 39 H 5.242485 3.559265 4.831370 11.546990 2.716096 40 H 7.614826 5.836157 5.196048 15.125980 4.720003 41 H 7.550430 5.200739 5.515402 13.995800 4.713450 42 H 6.480146 3.238618 2.156068 13.285857 3.897625 43 H 3.361914 7.264582 8.658241 7.724260 5.755651 44 H 7.321672 2.102274 2.148508 12.603535 4.910077 45 H 4.100907 8.245165 9.945293 5.638858 7.038461 46 H 2.460990 6.382619 8.544633 5.654579 5.007926 47 H 5.844806 9.812687 11.704337 3.497471 8.886330 48 H 4.853799 8.323876 10.556425 3.495652 7.400130 11 12 13 14 15 11 C 0.000000 12 C 2.545341 0.000000 13 C 2.525420 2.527049 0.000000 14 C 1.524864 3.897440 3.047519 0.000000 15 C 1.501453 2.900257 3.863551 2.487719 0.000000 16 C 3.175616 3.077177 1.395153 3.821333 4.502859 17 C 3.561619 3.647766 1.396622 3.591171 4.895299 18 C 3.667852 4.464943 5.896775 4.266653 2.218642 19 C 4.456002 4.380371 2.452260 4.841993 5.842269 20 C 4.741309 4.805393 2.441098 4.652834 6.155485 21 C 4.798565 2.532093 3.405935 5.982936 5.409951 22 C 3.907405 4.485051 6.150217 4.791938 2.435340 23 C 5.077808 5.074138 2.795744 5.164481 6.528241 24 C 4.932408 5.641164 7.049942 5.295428 3.580004 25 C 5.598175 3.472817 4.017800 6.504745 6.180359 26 C 6.160012 6.687463 8.310150 6.611673 4.721866 27 C 5.226984 6.045434 7.131919 5.283628 4.131715 28 C 7.355650 7.865316 9.434785 7.671990 5.972248 29 C 6.590687 7.325305 8.410696 6.556533 5.515951 30 C 7.549294 8.154114 9.488122 7.656174 6.312959 31 C 8.920736 9.492069 10.793619 8.952349 7.719236 32 H 1.095868 2.801246 2.645490 2.150921 2.109999 33 H 2.852225 1.093743 3.456569 4.186452 2.642720 34 H 2.733426 1.090667 2.894057 4.204496 3.055471 35 H 2.162028 4.182651 3.502268 1.090984 2.748505 36 H 2.167796 4.228226 2.671760 1.092984 3.441521 37 H 2.163292 4.700658 3.999879 1.092163 2.728963 38 H 3.222188 2.433794 2.692358 3.769045 3.741880 39 H 3.743885 3.893878 2.131655 3.593859 4.909446 40 H 5.173062 5.056506 3.427955 5.629412 6.493603 41 H 5.621488 5.718189 3.426274 5.354410 7.007191 42 H 4.941262 2.866138 3.708606 6.203271 5.552112 43 H 4.942721 5.336842 7.144095 5.843067 3.495857 44 H 6.458155 4.456007 4.813014 7.234597 7.034375 45 H 6.337564 6.752438 8.532590 6.954167 4.842869 46 H 4.582067 5.547174 6.332807 4.472171 3.733278 47 H 8.292690 8.715433 10.397209 8.667844 6.866081 48 H 7.060797 7.837020 8.700593 6.854932 6.152354 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656474 6.785521 0.000000 19 C 1.385042 2.785723 8.014894 0.000000 20 C 2.757815 1.391141 8.125663 2.427375 0.000000 21 C 3.401861 4.126980 6.924803 4.113838 4.741102 22 C 6.649306 7.239761 1.376703 8.010650 8.519342 23 C 2.366287 2.385803 8.641034 1.387353 1.386599 24 C 7.941556 7.779566 1.463879 9.287592 9.147671 25 C 4.567089 4.128236 7.414516 5.156503 4.759687 26 C 9.123863 9.107500 2.503362 10.490119 10.477744 27 C 8.196440 7.623524 2.482276 9.482989 8.981804 28 C 10.335964 10.121306 3.772447 11.691442 11.500207 29 C 9.523788 8.803122 3.759300 10.792986 10.149201 30 C 10.524732 9.993419 4.270609 11.838347 11.359718 31 C 11.873865 11.218443 5.693964 13.172051 12.573005 32 H 2.772120 3.860987 4.307453 4.003779 4.835094 33 H 4.134281 4.466946 3.699411 5.457690 5.718992 34 H 2.952248 4.199367 4.726573 4.237174 5.201621 35 H 4.538162 3.777491 4.084468 5.554505 4.933064 36 H 3.348092 2.966948 5.334138 4.131684 3.813436 37 H 4.555518 4.597642 4.284913 5.519926 5.551015 38 H 3.973763 2.853486 4.934857 5.020790 4.165582 39 H 3.352945 1.084761 6.559327 3.870447 2.148387 40 H 2.153574 3.868420 8.680535 1.082752 3.412941 41 H 3.841393 2.165389 8.883657 3.402232 1.083671 42 H 3.307665 4.620337 7.161783 3.950679 5.120814 43 H 7.562448 8.271612 2.221454 8.915637 9.539878 44 H 5.448448 4.657915 8.147832 5.913299 5.173097 45 H 9.206859 9.459469 2.733619 10.582592 10.810521 46 H 7.469957 6.706870 2.674717 8.704314 8.043654 47 H 11.247998 11.131869 4.647533 12.615354 12.512439 48 H 9.895547 8.926793 4.628921 11.105489 10.232351 21 22 23 24 25 21 C 0.000000 22 C 6.830628 0.000000 23 C 4.712601 8.830660 0.000000 24 C 8.028273 2.531827 9.800419 0.000000 25 C 2.088004 7.664114 5.218630 8.241799 0.000000 26 C 8.987382 3.009915 11.079736 1.404591 9.261097 27 C 8.382086 3.777856 9.803292 1.404059 8.287448 28 C 10.112879 4.392613 12.197033 2.426395 10.192174 29 C 9.577096 4.954261 11.044898 2.426735 9.312375 30 C 10.389634 5.209932 12.190117 2.806833 10.223154 31 C 11.663407 6.608865 13.464025 4.230200 11.362479 32 H 4.769375 4.220689 4.865113 5.680609 5.927807 33 H 3.261461 3.777040 6.106424 4.772143 3.893276 34 H 2.650088 4.434934 5.188806 6.037232 4.135323 35 H 6.311148 4.899352 5.688999 4.866739 6.504321 36 H 5.949506 5.809705 4.298777 6.363679 6.447128 37 H 6.865243 4.714243 5.933556 5.295522 7.529781 38 H 3.739913 5.586797 5.063572 5.680817 3.226367 39 H 4.611044 7.203541 3.373359 7.386134 4.187663 40 H 4.581497 8.530063 2.162904 10.014555 5.867299 41 H 5.565142 9.384204 2.144947 9.807466 5.254110 42 H 1.081386 6.873423 4.809847 8.373966 3.149078 43 H 7.545140 1.080708 9.798810 2.938032 8.440621 44 H 3.132564 8.506064 5.763897 8.849457 1.081013 45 H 8.994380 2.702640 11.292864 2.164337 9.474796 46 H 7.864115 4.051320 8.925984 2.148175 7.686032 47 H 10.907799 5.048993 13.172311 3.409716 11.036733 48 H 10.014073 5.899612 11.226390 3.410418 9.559706 26 27 28 29 30 26 C 0.000000 27 C 2.414909 0.000000 28 C 1.383384 2.789120 0.000000 29 C 2.789036 1.384585 2.428060 0.000000 30 C 2.413506 2.413533 1.404906 1.403667 0.000000 31 C 3.714575 3.715111 2.451272 2.450652 1.423367 32 H 6.801581 6.138914 8.069397 7.517260 8.391072 33 H 5.747081 5.236488 6.894856 6.474140 7.219190 34 H 6.980325 6.633251 8.245140 7.952964 8.684984 35 H 6.244753 4.596329 7.173042 5.787447 6.985084 36 H 7.692322 6.284713 8.739603 7.524183 8.673915 37 H 6.527689 5.374638 7.590518 6.620322 7.638476 38 H 6.927936 5.495635 7.831663 6.592181 7.692104 39 H 8.742206 7.057022 9.650119 8.146815 9.392502 40 H 11.160994 10.312196 12.409004 11.648341 12.641450 41 H 11.164614 9.507807 12.113107 10.597675 11.862676 42 H 9.276374 8.867479 10.477011 10.115905 10.869019 43 H 2.893408 4.318028 4.226383 5.310352 5.280408 44 H 9.867927 8.764164 10.700588 9.687305 10.624403 45 H 1.085505 3.404453 2.130796 3.874490 3.391325 46 H 3.394343 1.084490 3.873542 2.145996 3.399682 47 H 2.146029 3.873870 1.084760 3.410508 2.159763 48 H 3.873949 2.147686 3.410546 1.084927 2.158284 31 32 33 34 35 31 C 0.000000 32 H 9.786431 0.000000 33 H 8.545559 3.311582 0.000000 34 H 10.061047 2.564702 1.776596 0.000000 35 H 8.218678 3.060422 4.287387 4.715397 0.000000 36 H 9.943712 2.496158 4.740852 4.513150 1.773176 37 H 8.929325 2.487011 4.911982 4.842276 1.770631 38 H 8.879247 4.030818 2.561751 3.493629 3.465163 39 H 10.550982 4.311742 4.500762 4.652691 3.455620 40 H 14.000566 4.536941 6.138527 4.707804 6.437711 41 H 13.013181 5.810698 6.567346 6.204355 5.485220 42 H 12.186757 4.674101 3.656117 2.544641 6.692774 43 H 6.607817 5.157001 4.584940 5.189819 5.964488 44 H 11.681146 6.870160 4.781350 5.187328 7.118318 45 H 4.579992 6.829761 5.821998 6.887111 6.744327 46 H 4.593755 5.574939 4.866337 6.222045 3.671405 47 H 2.674459 8.946567 7.720543 9.031662 8.214185 48 H 2.673214 8.048928 7.045493 8.554863 5.969123 36 37 38 39 40 36 H 0.000000 37 H 1.771008 0.000000 38 H 3.968955 4.805199 0.000000 39 H 3.119044 4.648966 2.380655 0.000000 40 H 4.945218 6.183601 5.997547 4.953117 0.000000 41 H 4.480523 6.246478 4.717417 2.499245 4.300349 42 H 6.157223 6.977003 4.550331 5.268959 4.180786 43 H 6.856022 5.696134 6.559566 8.255000 9.369412 44 H 7.139987 8.291907 3.748302 4.556043 6.652829 45 H 8.034719 6.818834 7.355880 9.205197 11.167622 46 H 5.409679 4.672049 4.714478 6.089682 9.581617 47 H 9.745040 8.545770 8.812964 10.686525 13.296415 48 H 7.740534 6.970201 6.780142 8.170893 12.014678 41 42 43 44 45 41 H 0.000000 42 H 6.034135 0.000000 43 H 10.423545 7.522466 0.000000 44 H 5.465177 4.165527 9.284446 0.000000 45 H 11.571801 9.171242 2.215401 10.155023 0.000000 46 H 8.520491 8.398163 4.799522 8.139540 4.297823 47 H 13.148098 11.231595 4.669562 11.549594 2.454425 48 H 10.575791 10.628816 6.335638 9.837051 4.959382 46 47 48 46 H 0.000000 47 H 4.958301 0.000000 48 H 2.478962 4.305828 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): 0.2935847 0.0605620 0.0594176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9133175963 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000007 -0.000006 -0.000010 Rot= 1.000000 0.000004 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. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2586 183. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000225 -0.000005232 -0.000003282 2 9 0.000000411 -0.000003150 -0.000002113 3 9 0.000003645 0.000002356 -0.000001218 4 8 0.000002141 -0.000000043 0.000003788 5 7 0.000004440 -0.000001364 -0.000000697 6 7 0.000002774 0.000001374 -0.000004767 7 7 0.000002107 -0.000000120 0.000005782 8 7 0.000001990 0.000001722 0.000008705 9 7 0.000002991 0.000003631 0.000001481 10 6 0.000001406 0.000001776 -0.000004701 11 6 -0.000001643 -0.000000108 -0.000002342 12 6 -0.000001505 0.000000094 0.000004243 13 6 -0.000000674 -0.000000304 0.000000904 14 6 0.000000342 0.000000850 -0.000004354 15 6 -0.000002096 -0.000002813 0.000002953 16 6 -0.000002699 -0.000001806 -0.000003165 17 6 -0.000001216 0.000002076 -0.000002569 18 6 -0.000002285 -0.000004062 -0.000001388 19 6 0.000004041 -0.000000474 0.000000702 20 6 0.000001425 0.000003703 -0.000000618 21 6 -0.000006914 -0.000002761 0.000002132 22 6 0.000001348 -0.000001472 -0.000001202 23 6 -0.000005343 0.000000995 -0.000004891 24 6 0.000001195 -0.000000294 0.000000943 25 6 -0.000004059 -0.000003925 0.000005766 26 6 -0.000000533 -0.000002052 0.000001998 27 6 0.000000458 0.000002310 -0.000001392 28 6 0.000002533 -0.000000450 0.000002511 29 6 -0.000000226 0.000002759 -0.000001125 30 6 0.000000420 0.000001268 0.000000720 31 6 -0.000004665 0.000001996 0.000003613 32 1 0.000000123 -0.000000496 -0.000003770 33 1 0.000000149 -0.000002727 0.000002046 34 1 0.000000089 -0.000002930 -0.000000006 35 1 0.000000908 0.000002941 -0.000003073 36 1 0.000000640 0.000002511 -0.000003937 37 1 0.000000026 0.000001526 -0.000004822 38 1 -0.000000522 0.000002126 0.000001950 39 1 -0.000000036 0.000003743 0.000000411 40 1 -0.000001080 -0.000001804 -0.000003567 41 1 0.000000498 0.000004633 -0.000001192 42 1 0.000000522 -0.000003508 0.000002269 43 1 -0.000001132 -0.000004922 -0.000000996 44 1 0.000000655 0.000000505 0.000006911 45 1 -0.000000425 -0.000003341 -0.000000979 46 1 0.000000345 0.000002587 0.000000154 47 1 -0.000000669 -0.000001760 0.000000896 48 1 0.000000325 0.000004433 0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008705 RMS 0.000002696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004057 RMS 0.000000920 Search for a local minimum. Step number 18 out of a maximum of 270 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 18 DE= -7.26D-09 DEPred=-7.59D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 6.64D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00138 0.00231 0.00468 0.00485 0.00718 Eigenvalues --- 0.00909 0.01012 0.01288 0.01493 0.01571 Eigenvalues --- 0.01708 0.01801 0.01855 0.02030 0.02041 Eigenvalues --- 0.02052 0.02115 0.02121 0.02129 0.02151 Eigenvalues --- 0.02171 0.02172 0.02193 0.02207 0.02213 Eigenvalues --- 0.02227 0.02238 0.02257 0.02260 0.02272 Eigenvalues --- 0.02351 0.02462 0.02496 0.02817 0.02959 Eigenvalues --- 0.03901 0.04467 0.04936 0.05079 0.05426 Eigenvalues --- 0.05629 0.05669 0.05850 0.06265 0.06703 Eigenvalues --- 0.06994 0.07547 0.08347 0.09269 0.12712 Eigenvalues --- 0.14585 0.15597 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16025 0.16042 0.16120 0.16181 0.17003 Eigenvalues --- 0.17508 0.19025 0.19533 0.20913 0.22019 Eigenvalues --- 0.22497 0.22644 0.23031 0.23319 0.23899 Eigenvalues --- 0.24200 0.24257 0.24548 0.24885 0.24996 Eigenvalues --- 0.25037 0.25113 0.25829 0.26086 0.26201 Eigenvalues --- 0.27674 0.27998 0.28970 0.29643 0.30186 Eigenvalues --- 0.31478 0.32311 0.32982 0.33640 0.34366 Eigenvalues --- 0.34397 0.34522 0.34608 0.34872 0.35285 Eigenvalues --- 0.35313 0.35380 0.35402 0.35485 0.35553 Eigenvalues --- 0.35641 0.35731 0.35821 0.35951 0.36247 Eigenvalues --- 0.36739 0.39116 0.41449 0.41952 0.42238 Eigenvalues --- 0.42904 0.43222 0.44797 0.45064 0.45981 Eigenvalues --- 0.46411 0.46599 0.46800 0.47062 0.47504 Eigenvalues --- 0.47793 0.48087 0.48535 0.50411 0.51283 Eigenvalues --- 0.52113 0.52876 0.54386 0.55564 0.59808 Eigenvalues --- 0.62213 0.65021 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.34988012D-10. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35682 -0.35682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31785 -0.00000 -0.00001 -0.00000 -0.00001 3.31784 R2 3.23215 0.00000 0.00001 -0.00000 0.00001 3.23216 R3 2.56444 0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54012 -0.00000 -0.00000 -0.00000 -0.00001 2.54012 R5 2.66872 -0.00000 -0.00000 -0.00000 -0.00000 2.66872 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57214 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73793 -0.00000 -0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00001 2.54292 R10 2.45923 0.00000 0.00000 0.00000 0.00001 2.45923 R11 2.60399 -0.00000 -0.00000 0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 0.00000 2.50942 R13 2.50457 -0.00000 -0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 -0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 -0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00001 2.92151 R18 2.89034 0.00000 0.00001 0.00000 0.00001 2.89035 R19 2.88157 -0.00000 0.00000 -0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 -0.00000 -0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 -0.00000 0.00000 2.63646 R25 2.63923 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 -0.00000 -0.00000 -0.00000 2.06389 R29 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 -0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00001 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 -0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 -0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 -0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R44 2.05131 -0.00000 -0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 -0.00000 -0.00000 -0.00000 2.61648 R46 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R50 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3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00095 0.00000 -0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14067 0.00000 -0.00000 -0.00000 -0.00001 -3.14067 D120 0.00097 -0.00000 -0.00000 -0.00000 -0.00001 0.00097 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 -0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-9.045785D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761853 -1.456058 2.590373 2 9 0 -3.561504 -1.046633 1.719330 3 9 0 -6.948017 -0.992614 -1.521184 4 8 0 -0.807823 0.398039 -1.195031 5 7 0 -2.256643 1.996821 0.866802 6 7 0 1.600769 -1.023362 0.196163 7 7 0 -2.030558 2.790679 -0.215466 8 7 0 -3.938184 3.410126 0.846172 9 7 0 8.794205 0.587562 -1.735520 10 6 0 -1.523826 -0.145848 -0.106040 11 6 0 -0.842244 -1.501066 0.250402 12 6 0 -1.427927 0.829464 1.089652 13 6 0 -2.985940 -0.386804 -0.484938 14 6 0 -0.760005 -2.410802 -0.970593 15 6 0 0.517321 -1.309212 0.857973 16 6 0 -3.939304 -0.823925 0.435104 17 6 0 -3.439446 -0.163419 -1.786855 18 6 0 2.690154 -0.895076 1.030178 19 6 0 -5.271890 -1.034715 0.121870 20 6 0 -4.766164 -0.362287 -2.155020 21 6 0 -3.399841 2.371775 1.469547 22 6 0 2.418082 -1.093336 2.365086 23 6 0 -5.660640 -0.795971 -1.188332 24 6 0 3.998384 -0.576515 0.455721 25 6 0 -3.068369 3.618025 -0.172629 26 6 0 5.138321 -0.426782 1.262568 27 6 0 4.131816 -0.414495 -0.932564 28 6 0 6.369643 -0.127946 0.707326 29 6 0 5.358791 -0.115659 -1.500281 30 6 0 6.490917 0.030116 -0.683384 31 6 0 7.755424 0.336423 -1.260589 32 1 0 -1.480955 -1.970036 1.007395 33 1 0 -0.387979 1.150027 1.199309 34 1 0 -1.754838 0.369078 2.022780 35 1 0 -0.120007 -1.965595 -1.733771 36 1 0 -1.752095 -2.572896 -1.399655 37 1 0 -0.343134 -3.381859 -0.694758 38 1 0 -1.067556 1.334223 -1.263815 39 1 0 -2.718149 0.171069 -2.524795 40 1 0 -5.975993 -1.369787 0.873082 41 1 0 -5.106340 -0.186700 -3.168822 42 1 0 -3.783445 1.870523 2.347606 43 1 0 3.092255 -1.056858 3.208940 44 1 0 -3.189104 4.403520 -0.905439 45 1 0 5.064259 -0.544459 2.339130 46 1 0 3.253517 -0.527638 -1.558588 47 1 0 7.243007 -0.014909 1.340699 48 1 0 5.450800 0.006612 -2.574363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429194 0.000000 3 F 8.749959 4.687465 0.000000 4 O 4.497871 4.261847 6.304147 0.000000 5 N 4.899427 3.419367 6.053774 2.984350 0.000000 6 N 2.573567 5.382345 8.719631 3.123638 4.944784 7 N 5.805607 4.562039 6.340316 2.859958 1.361114 8 N 6.986582 4.557082 5.835031 4.799827 2.196687 9 N 9.349246 12.933295 15.822783 9.619095 11.440251 10 C 3.769831 2.880194 5.669347 1.412224 2.464645 11 C 2.837362 3.123881 6.377892 2.386852 3.823046 12 C 3.502986 2.910049 6.372427 2.406332 1.448846 13 C 4.964554 2.371803 4.139912 2.421653 2.835621 14 C 3.988492 4.116435 6.372276 2.818199 5.004307 15 C 1.755725 4.177044 7.841677 2.980862 4.315647 16 C 5.210149 1.357044 3.592753 3.735868 3.312750 17 C 6.203383 3.617776 3.614999 2.755164 3.620436 18 C 2.543080 6.291353 9.970622 4.342758 5.732413 19 C 6.532771 2.340393 2.347510 4.869795 4.340143 20 C 7.367094 4.114624 2.357868 4.143445 4.581975 21 C 5.764395 3.431332 5.731766 4.208820 1.345657 22 C 1.710384 6.014535 10.140861 5.030417 5.800602 23 C 7.480826 3.594956 1.344172 4.997553 4.859059 24 C 3.975609 7.679168 11.131262 5.174395 6.776165 25 C 6.931891 5.057838 6.174808 4.064934 2.089885 26 C 4.687850 8.733830 12.415676 6.486659 7.792046 27 C 4.985237 8.162065 11.110508 5.012897 7.061486 28 C 6.062760 10.024760 13.530483 7.443900 8.885544 29 C 6.297774 9.529127 12.338031 6.195498 8.249879 30 C 6.763754 10.391516 13.503808 7.325897 9.098946 31 C 8.182477 11.784126 14.765684 8.563720 10.369388 32 H 2.792881 2.384997 6.102281 3.303267 4.044430 33 H 3.169992 3.894482 7.417957 2.544528 2.078347 34 H 3.160224 2.315245 6.432962 3.354398 2.058553 35 H 4.442469 4.961078 6.900261 2.519940 5.198936 36 H 4.846400 3.915547 5.432280 3.124096 5.125789 37 H 3.965071 4.651775 7.072196 3.841072 5.918630 38 H 5.097762 4.559321 6.329316 0.973978 2.528338 39 H 6.397101 4.495180 4.500353 2.338617 3.879341 40 H 6.953784 2.578822 2.611436 5.840572 5.016737 41 H 8.319573 5.198080 2.599227 4.766028 5.401370 42 H 5.637802 2.992288 5.760174 4.855185 2.130693 43 H 2.443922 6.818471 11.098886 6.059893 6.589482 44 H 7.884505 6.060714 6.605061 4.668859 3.130898 45 H 4.405091 8.662570 12.625278 6.918088 7.888058 46 H 4.927903 7.580146 10.212194 4.181332 6.528191 47 H 6.756030 10.860261 14.509702 8.450818 9.721882 48 H 7.127420 10.038264 12.483521 6.420758 8.672210 6 7 8 9 10 6 N 0.000000 7 N 5.282318 0.000000 8 N 7.124488 2.269323 0.000000 9 N 7.620498 11.150775 13.294575 0.000000 10 C 3.259517 2.981937 4.402361 10.471622 0.000000 11 C 2.489871 4.477522 5.836059 10.058201 1.558274 12 C 3.661186 2.431638 3.608392 10.608115 1.545998 13 C 4.680492 3.328930 4.134647 11.886343 1.529510 14 C 2.976502 5.407396 6.876384 10.042820 2.541828 15 C 1.301370 4.945004 6.490286 8.878669 2.539491 16 C 5.548808 4.139072 4.253959 12.994081 2.566545 17 C 5.484125 3.630555 4.466743 12.256787 2.548539 18 C 1.377969 6.117315 7.905915 6.863435 4.428314 19 C 6.873069 5.025303 4.696807 14.280641 3.858757 20 C 6.819305 4.602892 4.891197 13.600066 3.841604 21 C 6.176938 2.211263 1.325361 12.733838 3.512881 22 C 2.318862 6.444783 7.936648 7.765007 4.747929 23 C 7.395715 5.195000 4.979690 14.531213 4.325188 24 C 2.452672 6.938057 8.890156 5.399677 5.567392 25 C 6.593886 1.327926 1.355638 12.342893 4.069004 26 C 3.742646 7.995590 9.862970 4.835589 6.807071 27 C 2.837418 6.982996 9.105851 4.835983 5.722028 28 C 4.879059 8.940542 10.899015 3.515387 7.935285 29 C 4.221916 8.043633 10.216200 3.514531 7.022481 30 C 5.079072 8.969682 11.069334 2.592850 8.037438 31 C 6.469229 10.143032 12.273001 1.169485 9.363229 32 H 3.324352 4.945894 5.916935 10.938181 2.137577 33 H 3.112080 2.718712 4.223352 9.656195 2.161799 34 H 4.066389 3.309067 3.924205 11.200664 2.202360 35 H 2.752003 5.345802 7.080463 9.272637 2.816326 36 H 4.023604 5.499799 6.754204 11.014797 2.759730 37 H 3.183552 6.416958 7.837723 10.016509 3.494622 38 H 3.848337 2.036584 4.123339 9.901229 1.933711 39 H 5.242454 3.559233 4.831500 11.546892 2.716104 40 H 7.614825 5.836169 5.196245 15.125964 4.720010 41 H 7.550394 5.200725 5.515607 13.995678 4.713461 42 H 6.480204 3.238617 2.156067 13.285902 3.897693 43 H 3.361916 7.264524 8.658157 7.724250 5.755626 44 H 7.321711 2.102271 2.148509 12.603582 4.910086 45 H 4.100905 8.245334 9.945433 5.638860 7.038509 46 H 2.460989 6.382528 8.544555 5.654573 5.007861 47 H 5.844809 9.812848 11.704463 3.497472 8.886369 48 H 4.853802 8.323830 10.556372 3.495643 7.400086 11 12 13 14 15 11 C 0.000000 12 C 2.545336 0.000000 13 C 2.525417 2.527063 0.000000 14 C 1.524864 3.897442 3.047493 0.000000 15 C 1.501455 2.900275 3.863558 2.487713 0.000000 16 C 3.175596 3.077197 1.395154 3.821270 4.502868 17 C 3.561625 3.647783 1.396623 3.591159 4.895300 18 C 3.667849 4.464993 5.896775 4.266627 2.218641 19 C 4.455980 4.380390 2.452258 4.841921 5.842273 20 C 4.741310 4.805414 2.441101 4.652805 6.155486 21 C 4.798595 2.532092 3.406037 5.982981 5.409976 22 C 3.907411 4.485050 6.150226 4.791942 2.435341 23 C 5.077800 5.074162 2.795747 5.164428 6.528245 24 C 4.932407 5.641232 7.049937 5.295399 3.580008 25 C 5.598186 3.472820 4.017834 6.504771 6.180371 26 C 6.160010 6.687575 8.310173 6.611625 4.721866 27 C 5.226980 6.045455 7.131871 5.283616 4.131721 28 C 7.355648 7.865425 9.434799 7.671944 5.972249 29 C 6.590681 7.325336 8.410646 6.556517 5.515955 30 C 7.549287 8.154183 9.488099 7.656138 6.312958 31 C 8.920726 9.492136 10.793590 8.952311 7.719233 32 H 1.095867 2.801210 2.645499 2.150926 2.110005 33 H 2.852205 1.093744 3.456579 4.186452 2.642713 34 H 2.733421 1.090667 2.894067 4.204486 3.055509 35 H 2.162026 4.182670 3.502247 1.090985 2.748484 36 H 2.167795 4.228213 2.671718 1.092983 3.441516 37 H 2.163289 4.700652 3.999850 1.092162 2.728960 38 H 3.222186 2.433815 2.692356 3.769056 3.741867 39 H 3.743897 3.893891 2.131654 3.593874 4.909441 40 H 5.173040 5.056532 3.427958 5.629332 6.493614 41 H 5.621491 5.718210 3.426277 5.354388 7.007188 42 H 4.941310 2.866133 3.708753 6.203336 5.552145 43 H 4.942727 5.336818 7.144099 5.843079 3.495857 44 H 6.458161 4.456008 4.813035 7.234622 7.034381 45 H 6.337560 6.752580 8.532638 6.954103 4.842863 46 H 4.582059 5.547145 6.332723 4.472181 3.733282 47 H 8.292689 8.715565 10.397240 8.667789 6.866083 48 H 7.060793 7.837026 8.700520 6.854930 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.656492 6.785499 0.000000 19 C 1.385039 2.785720 8.014902 0.000000 20 C 2.757816 1.391141 8.125640 2.427375 0.000000 21 C 3.401998 4.127097 6.924839 4.113997 4.741247 22 C 6.649343 7.239751 1.376702 8.010688 8.519342 23 C 2.366289 2.385803 8.641029 1.387356 1.386599 24 C 7.941569 7.779532 1.463881 9.287593 9.147632 25 C 4.567142 4.128286 7.414541 5.156571 4.759755 26 C 9.123907 9.107493 2.503362 10.490150 10.477733 27 C 8.196409 7.623442 2.482277 9.482942 8.981713 28 C 10.335999 10.121286 3.772448 11.691462 11.500180 29 C 9.523755 8.803032 3.759300 10.792933 10.149099 30 C 10.524729 9.993359 4.270606 11.838324 11.359647 31 C 11.873855 11.218374 5.693958 13.172020 12.572922 32 H 2.772105 3.861009 4.307460 4.003769 4.835114 33 H 4.134296 4.466964 3.699454 5.457705 5.719014 34 H 2.952264 4.199378 4.726658 4.237186 5.201634 35 H 4.538111 3.777477 4.084413 5.554443 4.933033 36 H 3.348002 2.966927 5.334112 4.131585 3.813394 37 H 4.555442 4.597628 4.284895 5.519837 5.550979 38 H 3.973772 2.853484 4.934831 5.020798 4.165585 39 H 3.352943 1.084761 6.559286 3.870444 2.148387 40 H 2.153577 3.868418 8.680561 1.082753 3.412938 41 H 3.841395 2.165389 8.883621 3.402233 1.083672 42 H 3.307871 4.620501 7.161818 3.950921 5.121018 43 H 7.562489 8.271597 2.221455 8.915683 9.539877 44 H 5.448489 4.657950 8.147847 5.913354 5.173151 45 H 9.206930 9.459490 2.733617 10.582654 10.810541 46 H 7.469891 6.706752 2.674715 8.704230 8.043529 47 H 11.248052 11.131867 4.647535 12.615394 12.512430 48 H 9.895490 8.926677 4.628922 11.105409 10.232218 21 22 23 24 25 21 C 0.000000 22 C 6.830609 0.000000 23 C 4.712764 8.830683 0.000000 24 C 8.028324 2.531824 9.800399 0.000000 25 C 2.088003 7.664077 5.218705 8.241844 0.000000 26 C 8.987489 3.009906 11.079746 1.404591 9.261210 27 C 8.382082 3.777856 9.803221 1.404061 8.287424 28 C 10.112982 4.392605 12.197028 2.426394 10.192286 29 C 9.577100 4.954259 11.044818 2.426734 9.312362 30 C 10.389686 5.209923 12.190068 2.806828 10.223205 31 C 11.663457 6.608854 13.463964 4.230192 11.362529 32 H 4.769385 4.220713 4.865123 5.680617 5.927797 33 H 3.261442 3.776995 6.106447 4.772217 3.893292 34 H 2.650075 4.434985 5.188822 6.037333 4.135317 35 H 6.311207 4.899322 5.688949 4.866679 6.504369 36 H 5.949551 5.809712 4.298703 6.363645 6.447145 37 H 6.865273 4.714264 5.933490 5.295501 7.529801 38 H 3.739965 5.586737 5.063581 5.680798 3.226406 39 H 4.611136 7.203507 3.373359 7.386080 4.187702 40 H 4.581661 8.530123 2.162900 10.014573 5.867372 41 H 5.565286 9.384192 2.144948 9.807409 5.254183 42 H 1.081385 6.873406 4.810085 8.374013 3.149076 43 H 7.545085 1.080708 9.798839 2.938030 8.440547 44 H 3.132564 8.506015 5.763959 8.849491 1.081013 45 H 8.994531 2.702627 11.292906 2.164335 9.474959 46 H 7.864056 4.051318 8.925878 2.148175 7.685939 47 H 10.907936 5.048987 13.172326 3.409716 11.036886 48 H 10.014043 5.899611 11.226279 3.410419 9.559649 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383384 2.789125 0.000000 29 C 2.789039 1.384584 2.428066 0.000000 30 C 2.413505 2.413530 1.404907 1.403667 0.000000 31 C 3.714571 3.715106 2.451268 2.450649 1.423365 32 H 6.801585 6.138921 8.069401 7.517265 8.391072 33 H 5.747201 5.236522 6.894978 6.474189 7.219277 34 H 6.980469 6.633305 8.245280 7.953027 8.685085 35 H 6.244678 4.596286 7.172968 5.787400 6.985019 36 H 7.692273 6.284686 8.739553 7.524150 8.673867 37 H 6.527629 5.374660 7.590465 6.620338 7.638452 38 H 6.927961 5.495563 7.831683 6.592117 7.692081 39 H 8.742177 7.056919 9.650077 8.146705 9.392421 40 H 11.161045 10.312165 12.409044 11.648305 12.641447 41 H 11.164584 9.507696 12.113058 10.597549 11.862580 42 H 9.276466 8.867479 10.477099 10.115910 10.869063 43 H 2.893397 4.318029 4.226373 5.310349 5.280399 44 H 9.868033 8.764125 10.700693 9.687276 10.624443 45 H 1.085504 3.404456 2.130797 3.874493 3.391324 46 H 3.394345 1.084489 3.873546 2.145997 3.399681 47 H 2.146031 3.873874 1.084760 3.410512 2.159764 48 H 3.873953 2.147686 3.410551 1.084927 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786430 0.000000 33 H 8.545646 3.311528 0.000000 34 H 10.061146 2.564658 1.776594 0.000000 35 H 8.218613 3.060423 4.287408 4.715405 0.000000 36 H 9.943661 2.496167 4.740842 4.513123 1.773178 37 H 8.929301 2.487007 4.911974 4.842256 1.770632 38 H 8.879222 4.030810 2.561783 3.493647 3.465185 39 H 10.550891 4.311768 4.500778 4.652699 3.455632 40 H 14.000554 4.536927 6.138549 4.707824 6.437643 41 H 13.013070 5.810723 6.567369 6.204369 5.485195 42 H 12.186798 4.674134 3.656075 2.544621 6.692848 43 H 6.607804 5.157028 4.584865 5.189853 5.964463 44 H 11.681186 6.870147 4.781368 5.187322 7.118364 45 H 4.579989 6.829760 5.822145 6.887286 6.744239 46 H 4.593753 5.574945 4.866319 6.222051 3.671386 47 H 2.674455 8.946570 7.720687 9.031826 8.214105 48 H 2.673213 8.048935 7.045519 8.554901 5.969094 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968958 4.805210 0.000000 39 H 3.119061 4.648981 2.380642 0.000000 40 H 4.945110 6.183499 5.997563 4.953115 0.000000 41 H 4.480496 6.246453 4.717419 2.499245 4.300346 42 H 6.157298 6.977051 4.550388 5.269088 4.181041 43 H 6.856037 5.696173 6.559484 8.254957 9.369487 44 H 7.140002 8.291927 3.748330 4.556068 6.652891 45 H 8.034660 6.818740 7.355937 9.205195 11.167705 46 H 5.409667 4.672117 4.714350 6.089544 9.581550 47 H 9.744983 8.545698 8.813007 10.686499 13.296478 48 H 7.740511 6.970245 6.780048 8.170755 12.014614 41 42 43 44 45 41 H 0.000000 42 H 6.034335 0.000000 43 H 10.423530 7.522413 0.000000 44 H 5.465237 4.165527 9.284358 0.000000 45 H 11.571803 9.171373 2.215384 10.155182 0.000000 46 H 8.520347 8.398117 4.799521 8.139428 4.297822 47 H 13.148067 11.231712 4.669553 11.549744 2.454430 48 H 10.575631 10.628792 6.335637 9.836974 4.959385 46 47 48 46 H 0.000000 47 H 4.958305 0.000000 48 H 2.478966 4.305831 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): 0.2935772 0.0605618 0.0594179 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9085881522 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000001 -0.000001 -0.000011 Rot= 1.000000 0.000002 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2629 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3126 607. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000225 -0.000001498 -0.000001943 2 9 -0.000000208 -0.000002758 -0.000001871 3 9 0.000000967 0.000002033 -0.000002322 4 8 -0.000001174 0.000000945 0.000001748 5 7 -0.000001023 -0.000002473 -0.000000773 6 7 0.000001394 0.000001027 -0.000002797 7 7 0.000001209 -0.000000196 0.000004982 8 7 -0.000003099 -0.000002935 0.000004173 9 7 0.000001590 0.000004054 0.000002599 10 6 0.000000604 0.000001023 -0.000001822 11 6 -0.000000244 -0.000001431 -0.000001988 12 6 -0.000000905 -0.000001891 0.000001187 13 6 0.000001198 0.000000733 0.000000311 14 6 0.000000250 0.000001738 -0.000003640 15 6 -0.000001197 -0.000003812 -0.000000582 16 6 -0.000000135 -0.000000382 -0.000002322 17 6 0.000000318 0.000002585 -0.000000679 18 6 -0.000000561 -0.000000194 -0.000000820 19 6 0.000000671 -0.000000777 -0.000001697 20 6 0.000001163 0.000003531 -0.000001293 21 6 -0.000000077 0.000000651 0.000005624 22 6 -0.000000004 -0.000005882 -0.000001705 23 6 -0.000001161 0.000001140 -0.000001835 24 6 -0.000000271 -0.000000171 -0.000000129 25 6 0.000001097 -0.000000862 0.000007746 26 6 -0.000000670 -0.000002082 0.000000871 27 6 0.000000218 0.000001628 0.000001162 28 6 0.000001090 -0.000000399 0.000000896 29 6 0.000000277 0.000002845 -0.000000857 30 6 0.000000202 0.000001786 0.000002546 31 6 -0.000001581 0.000001249 0.000001011 32 1 0.000000408 -0.000001502 -0.000003526 33 1 -0.000000098 -0.000002119 0.000002078 34 1 -0.000000424 -0.000003299 0.000000325 35 1 0.000000523 0.000002596 -0.000003173 36 1 0.000000391 0.000002110 -0.000004388 37 1 0.000000285 0.000001032 -0.000005174 38 1 -0.000000312 0.000001794 0.000002286 39 1 0.000000243 0.000004015 -0.000000312 40 1 -0.000000289 -0.000001768 -0.000003176 41 1 0.000000610 0.000004715 -0.000000921 42 1 -0.000000064 -0.000004010 0.000002544 43 1 -0.000000915 -0.000005573 -0.000000966 44 1 0.000000011 0.000000773 0.000006812 45 1 -0.000000202 -0.000003357 -0.000000362 46 1 0.000000154 0.000002632 -0.000000242 47 1 -0.000000491 -0.000001737 0.000001016 48 1 0.000000458 0.000004474 0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007746 RMS 0.000002220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002223 RMS 0.000000510 Search for a local minimum. Step number 19 out of a maximum of 270 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 18 19 DE= 3.46D-10 DEPred=-9.05D-10 R=-3.83D-01 Trust test=-3.83D-01 RLast= 4.38D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00230 0.00452 0.00487 0.00713 Eigenvalues --- 0.00810 0.01011 0.01302 0.01492 0.01541 Eigenvalues --- 0.01717 0.01803 0.01890 0.02030 0.02041 Eigenvalues --- 0.02106 0.02118 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02189 0.02207 0.02213 0.02225 Eigenvalues --- 0.02238 0.02256 0.02260 0.02271 0.02325 Eigenvalues --- 0.02367 0.02462 0.02481 0.02808 0.03890 Eigenvalues --- 0.03988 0.04791 0.04940 0.05094 0.05432 Eigenvalues --- 0.05629 0.05667 0.05850 0.06304 0.06694 Eigenvalues --- 0.07418 0.07587 0.08514 0.09249 0.12563 Eigenvalues --- 0.14467 0.15553 0.15816 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16019 0.16033 0.16143 0.16185 0.16980 Eigenvalues --- 0.17682 0.19130 0.19636 0.20914 0.22023 Eigenvalues --- 0.22477 0.22640 0.22909 0.23272 0.23810 Eigenvalues --- 0.24097 0.24286 0.24570 0.24903 0.24974 Eigenvalues --- 0.25054 0.25145 0.25859 0.26185 0.26378 Eigenvalues --- 0.27595 0.28078 0.28916 0.30092 0.30407 Eigenvalues --- 0.31659 0.32393 0.32992 0.33680 0.34364 Eigenvalues --- 0.34384 0.34517 0.34594 0.34852 0.35247 Eigenvalues --- 0.35311 0.35376 0.35407 0.35494 0.35551 Eigenvalues --- 0.35652 0.35796 0.35813 0.36022 0.36222 Eigenvalues --- 0.36638 0.38904 0.41454 0.41879 0.42226 Eigenvalues --- 0.42774 0.42937 0.44765 0.45124 0.46023 Eigenvalues --- 0.46440 0.46550 0.46795 0.47076 0.47470 Eigenvalues --- 0.47835 0.47925 0.48556 0.50187 0.51719 Eigenvalues --- 0.52096 0.52892 0.54343 0.55150 0.59485 Eigenvalues --- 0.62183 0.63835 1.22179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.01356425D-10. 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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99877 0.00123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31784 -0.00000 0.00000 -0.00000 -0.00000 3.31784 R2 3.23216 -0.00000 -0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54012 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66872 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 -0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 -0.00000 0.00000 0.00000 2.54293 R10 2.45923 0.00000 -0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 -0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 -0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 -0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 -0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 -0.00000 0.00000 0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 -0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 -0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62888 -0.00000 -0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 -0.00000 0.00000 0.00000 2.76634 R34 2.62172 0.00000 -0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 -0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 -0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 0.00000 -0.00000 0.00000 2.61648 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 -0.00000 -0.00000 0.00000 0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 -0.00000 0.00000 0.00000 1.55796 A2 1.86444 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26729 A6 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95071 A7 1.78024 -0.00000 -0.00000 -0.00000 -0.00000 1.78024 A8 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 -0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89861 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92866 -0.00000 -0.00000 0.00000 0.00000 1.92866 A15 1.93830 0.00000 -0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 -0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 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1.98691 0.00000 -0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 -0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 -0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 -0.00000 0.00000 0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 -0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 -0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 -0.00000 0.00000 0.00000 2.08204 A47 2.19995 0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 -0.00000 0.00000 0.00000 2.04540 A49 2.11280 0.00000 -0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 0.00000 -0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 0.00000 -0.00000 0.00000 0.00000 2.09485 A54 1.93125 0.00000 0.00000 -0.00000 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0.00001 1.05210 D62 -1.04085 0.00000 -0.00000 0.00001 0.00001 -1.04084 D63 1.78023 -0.00000 0.00000 -0.00001 -0.00001 1.78022 D64 -1.35685 0.00000 0.00000 0.00001 0.00001 -1.35683 D65 -2.32876 -0.00000 0.00000 -0.00001 -0.00001 -2.32877 D66 0.81735 0.00000 0.00000 0.00001 0.00001 0.81736 D67 -0.24781 -0.00000 0.00000 -0.00001 -0.00001 -0.24782 D68 2.89829 0.00000 0.00000 0.00002 0.00002 2.89831 D69 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D70 3.12796 0.00000 -0.00000 0.00001 0.00001 3.12797 D71 -3.13128 0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D73 -3.13062 -0.00000 0.00000 -0.00000 -0.00000 -3.13062 D74 0.01696 -0.00000 0.00000 -0.00001 -0.00001 0.01695 D75 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D76 -3.13505 -0.00000 -0.00000 -0.00000 -0.00000 -3.13505 D77 3.13214 -0.00000 -0.00000 0.00000 0.00000 3.13214 D78 -0.00728 -0.00000 -0.00000 0.00000 0.00000 -0.00727 D79 0.00367 -0.00000 -0.00000 -0.00000 -0.00000 0.00367 D80 -3.13575 -0.00000 -0.00000 -0.00000 -0.00000 -3.13575 D81 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D82 -3.14036 0.00000 -0.00000 0.00000 0.00000 -3.14036 D83 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D84 -0.00486 0.00000 -0.00000 0.00000 0.00000 -0.00486 D85 0.00416 -0.00000 -0.00000 -0.00003 -0.00003 0.00413 D86 3.13276 -0.00000 -0.00000 -0.00001 -0.00001 3.13275 D87 -3.13310 -0.00000 -0.00000 -0.00002 -0.00002 -3.13313 D88 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D90 -0.00743 0.00000 -0.00000 -0.00000 -0.00000 -0.00743 D91 -0.01153 -0.00000 -0.00000 -0.00001 -0.00001 -0.01154 D92 3.12966 -0.00000 -0.00000 -0.00001 -0.00001 3.12965 D93 3.14123 -0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 -0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00256 -0.00000 -0.00000 0.00000 0.00000 -0.00256 D96 3.13756 -0.00000 -0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D102 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D103 -0.00160 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D104 3.13944 -0.00000 -0.00000 -0.00000 -0.00000 3.13944 D105 -3.13933 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00223 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 -0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 -0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 -0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.889038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761845 -1.456037 2.590376 2 9 0 -3.561512 -1.046594 1.719334 3 9 0 -6.948013 -0.992615 -1.521194 4 8 0 -0.807821 0.398029 -1.195039 5 7 0 -2.256637 1.996819 0.866800 6 7 0 1.600763 -1.023355 0.196163 7 7 0 -2.030571 2.790668 -0.215477 8 7 0 -3.938177 3.410125 0.846197 9 7 0 8.794202 0.587588 -1.735502 10 6 0 -1.523824 -0.145850 -0.106046 11 6 0 -0.842249 -1.501069 0.250402 12 6 0 -1.427918 0.829464 1.089645 13 6 0 -2.985938 -0.386802 -0.484943 14 6 0 -0.760006 -2.410811 -0.970588 15 6 0 0.517316 -1.309215 0.857975 16 6 0 -3.939307 -0.823904 0.435103 17 6 0 -3.439439 -0.163434 -1.786865 18 6 0 2.690149 -0.895078 1.030177 19 6 0 -5.271892 -1.034695 0.121867 20 6 0 -4.766156 -0.362304 -2.155032 21 6 0 -3.399814 2.371789 1.469578 22 6 0 2.418083 -1.093358 2.365083 23 6 0 -5.660638 -0.795971 -1.188341 24 6 0 3.998380 -0.576513 0.455721 25 6 0 -3.068378 3.618018 -0.172619 26 6 0 5.138318 -0.426788 1.262567 27 6 0 4.131809 -0.414482 -0.932563 28 6 0 6.369641 -0.127949 0.707325 29 6 0 5.358782 -0.115644 -1.500282 30 6 0 6.490911 0.030123 -0.683385 31 6 0 7.755417 0.336430 -1.260590 32 1 0 -1.480963 -1.970032 1.007396 33 1 0 -0.387969 1.150024 1.199294 34 1 0 -1.754823 0.369081 2.022776 35 1 0 -0.119991 -1.965617 -1.733759 36 1 0 -1.752093 -2.572894 -1.399663 37 1 0 -0.343152 -3.381872 -0.694742 38 1 0 -1.067566 1.334209 -1.263836 39 1 0 -2.718139 0.171041 -2.524807 40 1 0 -5.976003 -1.369753 0.873078 41 1 0 -5.106327 -0.186731 -3.168838 42 1 0 -3.783392 1.870550 2.347654 43 1 0 3.092256 -1.056896 3.208937 44 1 0 -3.189128 4.403501 -0.905437 45 1 0 5.064259 -0.544472 2.339128 46 1 0 3.253508 -0.527620 -1.558585 47 1 0 7.243006 -0.014918 1.340696 48 1 0 5.450791 0.006635 -2.574362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429196 0.000000 3 F 8.749953 4.687464 0.000000 4 O 4.497864 4.261844 6.304143 0.000000 5 N 4.899405 3.419339 6.053779 2.984356 0.000000 6 N 2.573568 5.382348 8.719622 3.123628 4.944769 7 N 5.805592 4.562001 6.340297 2.859961 1.361112 8 N 6.986552 4.557038 5.835047 4.799843 2.196687 9 N 9.349245 12.933295 15.822777 9.619090 11.440234 10 C 3.769823 2.880195 5.669345 1.412222 2.464645 11 C 2.837362 3.123892 6.377886 2.386851 3.823043 12 C 3.502967 2.910039 6.372432 2.406333 1.448845 13 C 4.964547 2.371802 4.139911 2.421650 2.835619 14 C 3.988495 4.116455 6.372273 2.818199 5.004309 15 C 1.755723 4.177050 7.841671 2.980862 4.315641 16 C 5.210147 1.357044 3.592752 3.735865 3.312736 17 C 6.203374 3.617776 3.614998 2.755161 3.620449 18 C 2.543079 6.291356 9.970616 4.342754 5.732404 19 C 6.532768 2.340393 2.347510 4.869791 4.340134 20 C 7.367085 4.114624 2.357868 4.143441 4.581988 21 C 5.764360 3.431307 5.731810 4.208840 1.345658 22 C 1.710384 6.014543 10.140860 5.030423 5.800607 23 C 7.480821 3.594957 1.344170 4.997550 4.859064 24 C 3.975609 7.679171 11.131255 5.174390 6.776154 25 C 6.931867 5.057793 6.174800 4.064946 2.089880 26 C 4.687851 8.733833 12.415671 6.486658 7.792039 27 C 4.985237 8.162065 11.110498 5.012885 7.061468 28 C 6.062761 10.024763 13.530478 7.443897 8.885535 29 C 6.297775 9.529126 12.338019 6.195485 8.249860 30 C 6.763754 10.391515 13.503798 7.325888 9.098932 31 C 8.182476 11.784124 14.765673 8.563710 10.369373 32 H 2.792885 2.385011 6.102274 3.303264 4.044422 33 H 3.169974 3.894477 7.417960 2.544525 2.078349 34 H 3.160197 2.315240 6.432974 3.354397 2.058550 35 H 4.442460 4.961100 6.900275 2.519950 5.198948 36 H 4.846408 3.915575 5.432277 3.124084 5.125787 37 H 3.965080 4.651787 7.072181 3.841076 5.918628 38 H 5.097761 4.559308 6.329297 0.973979 2.528350 39 H 6.397090 4.495180 4.500352 2.338614 3.879362 40 H 6.953787 2.578826 2.611432 5.840570 5.016725 41 H 8.319563 5.198081 2.599228 4.766023 5.401389 42 H 5.637755 2.992281 5.760254 4.855205 2.130694 43 H 2.443920 6.818479 11.098886 6.059902 6.589495 44 H 7.884484 6.060663 6.605032 4.668865 3.130892 45 H 4.405092 8.662574 12.625275 6.918090 7.888056 46 H 4.927902 7.580144 10.212181 4.181314 6.528168 47 H 6.756032 10.860264 14.509697 8.450816 9.721876 48 H 7.127421 10.038263 12.483509 6.420743 8.672190 6 7 8 9 10 6 N 0.000000 7 N 5.282310 0.000000 8 N 7.124475 2.269326 0.000000 9 N 7.620501 11.150773 13.294561 0.000000 10 C 3.259507 2.981930 4.402366 10.471615 0.000000 11 C 2.489871 4.477517 5.836058 10.058205 1.558274 12 C 3.661169 2.431636 3.608390 10.608096 1.545999 13 C 4.680484 3.328911 4.134652 11.886338 1.529509 14 C 2.976504 5.407394 6.876393 10.042828 2.541830 15 C 1.301372 4.945004 6.490280 8.878673 2.539490 16 C 5.548806 4.139041 4.253940 12.994079 2.566546 17 C 5.484113 3.630549 4.466775 12.256780 2.548537 18 C 1.377969 6.117317 7.905905 6.863435 4.428309 19 C 6.873065 5.025272 4.696794 14.280638 3.858756 20 C 6.819293 4.602883 4.891232 13.600059 3.841603 21 C 6.176921 2.211266 1.325361 12.733811 3.512895 22 C 2.318863 6.444801 7.936650 7.765003 4.747934 23 C 7.395708 5.194981 4.979705 14.531208 4.325188 24 C 2.452674 6.938059 8.890146 5.399676 5.567387 25 C 6.593877 1.327926 1.355638 12.342889 4.069002 26 C 3.742648 7.995599 9.862963 4.835583 6.807068 27 C 2.837418 6.982988 9.105838 4.835986 5.722017 28 C 4.879061 8.940550 10.899007 3.515380 7.935281 29 C 4.221916 8.043626 10.216186 3.514537 7.022470 30 C 5.079071 8.969682 11.069322 2.592850 8.037429 31 C 6.469228 10.143031 12.272990 1.169486 9.363219 32 H 3.324354 4.945882 5.916923 10.938187 2.137576 33 H 3.112058 2.718718 4.223353 9.656170 2.161798 34 H 4.066368 3.309063 3.924197 11.200640 2.202361 35 H 2.751990 5.345815 7.080488 9.272632 2.816336 36 H 4.023602 5.499785 6.754211 11.014798 2.759727 37 H 3.183570 6.416956 7.837724 10.016538 3.494622 38 H 3.848335 2.036592 4.123357 9.901231 1.933707 39 H 5.242439 3.559241 4.831545 11.546883 2.716102 40 H 7.614826 5.836136 5.196219 15.125965 4.720012 41 H 7.550379 5.200723 5.515656 13.995668 4.713459 42 H 6.480179 3.238618 2.156068 13.285859 3.897712 43 H 3.361917 7.264552 8.658164 7.724247 5.755633 44 H 7.321703 2.102268 2.148509 12.603586 4.910077 45 H 4.100906 8.245348 9.945427 5.638852 7.038509 46 H 2.460988 6.382512 8.544539 5.654580 5.007846 47 H 5.844811 9.812859 11.704456 3.497459 8.886367 48 H 4.853803 8.323818 10.556357 3.495653 7.400074 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525416 2.527064 0.000000 14 C 1.524865 3.897442 3.047497 0.000000 15 C 1.501456 2.900268 3.863556 2.487712 0.000000 16 C 3.175601 3.077195 1.395154 3.821282 4.502870 17 C 3.561618 3.647790 1.396624 3.591152 4.895294 18 C 3.667848 4.464982 5.896771 4.266625 2.218641 19 C 4.455981 4.380390 2.452258 4.841928 5.842272 20 C 4.741302 4.805421 2.441101 4.652797 6.155480 21 C 4.798600 2.532091 3.406063 5.982997 5.409968 22 C 3.907411 4.485054 6.150228 4.791934 2.435340 23 C 5.077797 5.074167 2.795748 5.164428 6.528242 24 C 4.932408 5.641218 7.049932 5.295399 3.580010 25 C 5.598182 3.472815 4.017825 6.504776 6.180368 26 C 6.160011 6.687566 8.310171 6.611624 4.721868 27 C 5.226980 6.045436 7.131862 5.283619 4.131723 28 C 7.355650 7.865414 9.434795 7.671944 5.972252 29 C 6.590681 7.325316 8.410636 6.556519 5.515957 30 C 7.549287 8.154167 9.488091 7.656137 6.312959 31 C 8.920726 9.492119 10.793581 8.952310 7.719233 32 H 1.095866 2.801207 2.645495 2.150927 2.110006 33 H 2.852203 1.093744 3.456578 4.186449 2.642707 34 H 2.733416 1.090666 2.894072 4.204484 3.055496 35 H 2.162026 4.182674 3.502264 1.090985 2.748474 36 H 2.167796 4.228213 2.671720 1.092983 3.441516 37 H 2.163288 4.700649 3.999847 1.092162 2.728963 38 H 3.222186 2.433823 2.692342 3.769053 3.741874 39 H 3.743888 3.893899 2.131654 3.593861 4.909434 40 H 5.173046 5.056533 3.427958 5.629345 6.493618 41 H 5.621481 5.718218 3.426277 5.354375 7.007179 42 H 4.941316 2.866131 3.708797 6.203358 5.552130 43 H 4.942727 5.336828 7.144104 5.843068 3.495855 44 H 6.458154 4.456002 4.813014 7.234620 7.034378 45 H 6.337561 6.752575 8.532638 6.954100 4.842864 46 H 4.582058 5.547121 6.332711 4.472186 3.733283 47 H 8.292691 8.715557 10.397238 8.667788 6.866085 48 H 7.060794 7.837004 8.700509 6.854935 6.152363 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.656491 6.785491 0.000000 19 C 1.385038 2.785720 8.014900 0.000000 20 C 2.757817 1.391141 8.125632 2.427375 0.000000 21 C 3.402006 4.127147 6.924821 4.114016 4.741302 22 C 6.649348 7.239750 1.376702 8.010691 8.519340 23 C 2.366290 2.385803 8.641024 1.387357 1.386599 24 C 7.941568 7.779523 1.463882 9.287590 9.147623 25 C 4.567112 4.128299 7.414539 5.156542 4.759766 26 C 9.123907 9.107487 2.503364 10.490149 10.477727 27 C 8.196405 7.623428 2.482277 9.482936 8.981700 28 C 10.335999 10.121279 3.772449 11.691460 11.500173 29 C 9.523750 8.803018 3.759301 10.792926 10.149084 30 C 10.524724 9.993347 4.270606 11.838319 11.359634 31 C 11.873850 11.218361 5.693958 13.172013 12.572909 32 H 2.772109 3.861000 4.307462 4.003768 4.835105 33 H 4.134294 4.466967 3.699440 5.457706 5.719018 34 H 2.952268 4.199388 4.726641 4.237193 5.201646 35 H 4.538133 3.777488 4.084396 5.554462 4.933045 36 H 3.348020 2.966910 5.334108 4.131597 3.813380 37 H 4.555445 4.597615 4.284905 5.519834 5.550964 38 H 3.973757 2.853467 4.934839 5.020780 4.165567 39 H 3.352944 1.084761 6.559276 3.870444 2.148386 40 H 2.153579 3.868418 8.680564 1.082753 3.412937 41 H 3.841395 2.165389 8.883610 3.402234 1.083672 42 H 3.307906 4.620567 7.161787 3.950975 5.121098 43 H 7.562495 8.271599 2.221457 8.915687 9.539877 44 H 5.448447 4.657947 8.147849 5.913310 5.173142 45 H 9.206932 9.459486 2.733619 10.582654 10.810537 46 H 7.469884 6.706734 2.674712 8.704222 8.043512 47 H 11.248053 11.131861 4.647537 12.615394 12.512424 48 H 9.895485 8.926660 4.628923 11.105402 10.232201 21 22 23 24 25 21 C 0.000000 22 C 6.830600 0.000000 23 C 4.712808 8.830684 0.000000 24 C 8.028304 2.531824 9.800395 0.000000 25 C 2.088000 7.664087 5.218697 8.241842 0.000000 26 C 8.987469 3.009907 11.079743 1.404592 9.261213 27 C 8.382060 3.777856 9.803212 1.404062 8.287416 28 C 10.112960 4.392606 12.197024 2.426395 10.192289 29 C 9.577077 4.954259 11.044808 2.426735 9.312355 30 C 10.389662 5.209922 12.190059 2.806827 10.223202 31 C 11.663433 6.608852 13.463955 4.230190 11.362527 32 H 4.769383 4.220714 4.865117 5.680620 5.927784 33 H 3.261437 3.777003 6.106451 4.772200 3.893293 34 H 2.650068 4.434980 5.188834 6.037314 4.135308 35 H 6.311235 4.899302 5.688965 4.866664 6.504392 36 H 5.949573 5.809708 4.298702 6.363641 6.447141 37 H 6.865280 4.714259 5.933480 5.295518 7.529802 38 H 3.739987 5.586759 5.063564 5.680805 3.226420 39 H 4.611191 7.203505 3.373360 7.386068 4.187733 40 H 4.581669 8.530131 2.162899 10.014576 5.867335 41 H 5.565349 9.384188 2.144949 9.807397 5.254206 42 H 1.081384 6.873379 4.810161 8.373978 3.149074 43 H 7.545080 1.080708 9.798841 2.938031 8.440566 44 H 3.132561 8.506031 5.763931 8.849495 1.081012 45 H 8.994511 2.702628 11.292905 2.164335 9.474965 46 H 7.864034 4.051316 8.925866 2.148175 7.685926 47 H 10.907914 5.048988 13.172323 3.409716 11.036891 48 H 10.014020 5.899612 11.226267 3.410420 9.559638 26 27 28 29 30 26 C 0.000000 27 C 2.414914 0.000000 28 C 1.383385 2.789126 0.000000 29 C 2.789041 1.384584 2.428068 0.000000 30 C 2.413504 2.413529 1.404908 1.403668 0.000000 31 C 3.714569 3.715105 2.451267 2.450649 1.423364 32 H 6.801588 6.138924 8.069405 7.517268 8.391074 33 H 5.747190 5.236496 6.894965 6.474163 7.219255 34 H 6.980453 6.633282 8.245263 7.953005 8.685063 35 H 6.244661 4.596274 7.172951 5.787389 6.985004 36 H 7.692269 6.284682 8.739549 7.524144 8.673861 37 H 6.527641 5.374685 7.590480 6.620362 7.638472 38 H 6.927974 5.495559 7.831693 6.592112 7.692082 39 H 8.742169 7.056902 9.650067 8.146686 9.392405 40 H 11.161049 10.312165 12.409047 11.648304 12.641446 41 H 11.164575 9.507678 12.113047 10.597530 11.862564 42 H 9.276427 8.867447 10.477059 10.115876 10.869024 43 H 2.893399 4.318030 4.226376 5.310352 5.280400 44 H 9.868044 8.764121 10.700705 9.687274 10.624448 45 H 1.085503 3.404456 2.130797 3.874494 3.391324 46 H 3.394345 1.084489 3.873547 2.145997 3.399681 47 H 2.146031 3.873875 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084927 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786431 0.000000 33 H 8.545624 3.311528 0.000000 34 H 10.061124 2.564653 1.776594 0.000000 35 H 8.218598 3.060424 4.287404 4.715405 0.000000 36 H 9.943654 2.496174 4.740837 4.513126 1.773179 37 H 8.929321 2.487002 4.911972 4.842248 1.770632 38 H 8.879223 4.030807 2.561793 3.493653 3.465195 39 H 10.550875 4.311758 4.500781 4.652709 3.455638 40 H 14.000553 4.536933 6.138551 4.707834 6.437665 41 H 13.013053 5.810711 6.567374 6.204382 5.485201 42 H 12.186758 4.674136 3.656062 2.544611 6.692878 43 H 6.607805 5.157028 4.584881 5.189853 5.964440 44 H 11.681192 6.870130 4.781370 5.187312 7.118383 45 H 4.579987 6.829763 5.822141 6.887274 6.744220 46 H 4.593753 5.574946 4.866286 6.222025 3.671378 47 H 2.674453 8.946574 7.720677 9.031811 8.214087 48 H 2.673212 8.048939 7.045490 8.554877 5.969087 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968939 4.805212 0.000000 39 H 3.119033 4.648966 2.380630 0.000000 40 H 4.945130 6.183501 5.997546 4.953115 0.000000 41 H 4.480473 6.246432 4.717402 2.499244 4.300345 42 H 6.157333 6.977060 4.550410 5.269153 4.181085 43 H 6.856031 5.696161 6.559512 8.254958 9.369495 44 H 7.139987 8.291924 3.748337 4.556085 6.652838 45 H 8.034656 6.818746 7.355954 9.205190 11.167711 46 H 5.409662 4.672145 4.714336 6.089522 9.581547 47 H 9.744979 8.545711 8.813021 10.686491 13.296482 48 H 7.740505 6.970274 6.780037 8.170734 12.014612 41 42 43 44 45 41 H 0.000000 42 H 6.034422 0.000000 43 H 10.423529 7.522386 0.000000 44 H 5.465242 4.165525 9.284385 0.000000 45 H 11.571797 9.171332 2.215387 10.155197 0.000000 46 H 8.520326 8.398089 4.799521 8.139417 4.297821 47 H 13.148058 11.231670 4.669557 11.549760 2.454431 48 H 10.575610 10.628761 6.335640 9.836968 4.959386 46 47 48 46 H 0.000000 47 H 4.958305 0.000000 48 H 2.478968 4.305831 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): 0.2935771 0.0605619 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9096456976 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000002 0.000006 0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 5.08D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3424 3120. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 0.000000489 -0.000005168 -0.000002110 2 9 -0.000000323 -0.000002841 -0.000001957 3 9 0.000000040 0.000001890 -0.000002656 4 8 -0.000000746 0.000002041 0.000001025 5 7 -0.000000485 -0.000002392 0.000001979 6 7 0.000000740 -0.000000916 -0.000001829 7 7 -0.000000340 0.000000167 0.000005956 8 7 -0.000000705 -0.000000499 0.000005312 9 7 0.000000505 0.000003070 0.000002399 10 6 -0.000000200 0.000000449 -0.000000589 11 6 0.000000131 -0.000000807 -0.000002195 12 6 -0.000000163 -0.000001891 0.000001115 13 6 0.000000822 0.000000750 -0.000000068 14 6 0.000000381 0.000001885 -0.000003268 15 6 -0.000000635 -0.000000515 -0.000001595 16 6 0.000000345 -0.000000617 -0.000002051 17 6 0.000000516 0.000002637 -0.000000444 18 6 0.000000286 -0.000001338 -0.000000940 19 6 -0.000000348 -0.000000689 -0.000002633 20 6 0.000000482 0.000003223 -0.000001360 21 6 0.000000355 -0.000002272 0.000003404 22 6 -0.000000905 -0.000003161 -0.000001324 23 6 0.000000508 0.000001477 -0.000001078 24 6 -0.000000433 -0.000000579 -0.000000426 25 6 -0.000000438 -0.000000587 0.000004571 26 6 -0.000000625 -0.000001796 0.000000248 27 6 0.000000096 0.000001557 0.000001322 28 6 0.000000246 -0.000000728 0.000000510 29 6 0.000000256 0.000002764 0.000000128 30 6 0.000000025 0.000001190 0.000001835 31 6 0.000000095 0.000003061 0.000001704 32 1 0.000000193 -0.000001852 -0.000003316 33 1 -0.000000363 -0.000001962 0.000002034 34 1 -0.000000364 -0.000003644 0.000000529 35 1 0.000000397 0.000002612 -0.000003145 36 1 0.000000304 0.000002104 -0.000004353 37 1 0.000000312 0.000000925 -0.000005317 38 1 0.000000059 0.000001636 0.000002213 39 1 0.000000231 0.000003900 -0.000000280 40 1 0.000000020 -0.000001772 -0.000002958 41 1 0.000000560 0.000004751 -0.000000855 42 1 -0.000000410 -0.000004275 0.000002469 43 1 -0.000000682 -0.000005050 -0.000000889 44 1 -0.000000277 0.000001294 0.000006826 45 1 -0.000000227 -0.000003396 0.000000019 46 1 0.000000132 0.000002662 -0.000000331 47 1 -0.000000286 -0.000001746 0.000001169 48 1 0.000000430 0.000004447 0.000001203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006826 RMS 0.000002069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001242 RMS 0.000000255 Search for a local minimum. Step number 20 out of a maximum of 270 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 18 19 20 DE= -2.43D-10 DEPred=-2.89D-10 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.39D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00224 0.00417 0.00492 0.00660 Eigenvalues --- 0.00774 0.01003 0.01361 0.01493 0.01539 Eigenvalues --- 0.01696 0.01804 0.01890 0.02027 0.02042 Eigenvalues --- 0.02098 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02228 Eigenvalues --- 0.02237 0.02256 0.02260 0.02272 0.02338 Eigenvalues --- 0.02451 0.02462 0.02660 0.02871 0.03895 Eigenvalues --- 0.04694 0.04920 0.04977 0.05102 0.05435 Eigenvalues --- 0.05628 0.05674 0.05910 0.06380 0.07033 Eigenvalues --- 0.07389 0.07574 0.08397 0.09239 0.12650 Eigenvalues --- 0.14675 0.15377 0.15703 0.15996 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16014 Eigenvalues --- 0.16025 0.16033 0.16143 0.16185 0.16954 Eigenvalues --- 0.17699 0.19122 0.19712 0.21163 0.21988 Eigenvalues --- 0.22476 0.22736 0.23106 0.23249 0.23936 Eigenvalues --- 0.24043 0.24326 0.24625 0.24846 0.24958 Eigenvalues --- 0.25074 0.25186 0.25974 0.26306 0.26412 Eigenvalues --- 0.27462 0.28294 0.28950 0.30034 0.30342 Eigenvalues --- 0.31805 0.32369 0.33056 0.33767 0.34355 Eigenvalues --- 0.34389 0.34520 0.34608 0.34861 0.35254 Eigenvalues --- 0.35309 0.35376 0.35401 0.35478 0.35545 Eigenvalues --- 0.35649 0.35795 0.35822 0.35989 0.36251 Eigenvalues --- 0.37059 0.38903 0.41454 0.41997 0.42112 Eigenvalues --- 0.42362 0.42931 0.44614 0.45092 0.46087 Eigenvalues --- 0.46454 0.46694 0.46900 0.47072 0.47544 Eigenvalues --- 0.47800 0.47932 0.48514 0.50241 0.51745 Eigenvalues --- 0.52141 0.52942 0.54609 0.55138 0.59303 Eigenvalues --- 0.62796 0.62953 1.21944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.06893836D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39422428D-03 Quartic linear search produced a step of -0.12792. Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31784 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 -0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 -0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 -0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 -0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 -0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 -0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 -0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 -0.00000 0.00000 0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 -0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 -0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76634 -0.00000 -0.00000 -0.00000 -0.00000 2.76634 R34 2.62172 -0.00000 -0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 -0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 -0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 -0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 -0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61648 0.00000 -0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 -0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 -0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 -0.00000 0.00000 2.68977 A1 1.55796 0.00000 -0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 -0.00000 -0.00000 -0.00000 1.91214 A5 2.26729 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95071 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 -0.00000 0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 -0.00000 -0.00000 0.00000 0.00000 1.86458 A10 1.89862 0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A15 1.93831 -0.00000 -0.00000 0.00000 0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 0.00000 0.00000 -0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92987 A19 1.90629 0.00000 -0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 -0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 -0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14031 0.00000 -0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 -0.00000 -0.00000 -0.00000 -0.00000 1.89482 A34 1.89188 -0.00000 -0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 -0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 -0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 -0.00000 0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 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1.92797 A58 2.10410 -0.00000 0.00000 -0.00000 -0.00000 2.10410 A59 2.25105 0.00000 -0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13112 0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 -0.00000 -0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 -0.00000 0.00000 0.00000 2.01546 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 -0.00000 -0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 -0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09846 -0.00000 -0.00000 -0.00000 -0.00000 2.09846 A75 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-7.631565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761848 -1.456094 2.590363 2 9 0 -3.561516 -1.046551 1.719348 3 9 0 -6.948017 -0.992606 -1.521179 4 8 0 -0.807831 0.398022 -1.195053 5 7 0 -2.256626 1.996818 0.866793 6 7 0 1.600762 -1.023363 0.196157 7 7 0 -2.030576 2.790658 -0.215493 8 7 0 -3.938164 3.410129 0.846208 9 7 0 8.794200 0.587614 -1.735483 10 6 0 -1.523823 -0.145852 -0.106052 11 6 0 -0.842251 -1.501074 0.250392 12 6 0 -1.427905 0.829465 1.089635 13 6 0 -2.985939 -0.386797 -0.484939 14 6 0 -0.760009 -2.410814 -0.970600 15 6 0 0.517314 -1.309229 0.857967 16 6 0 -3.939310 -0.823878 0.435114 17 6 0 -3.439439 -0.163447 -1.786865 18 6 0 2.690148 -0.895093 1.030174 19 6 0 -5.271896 -1.034666 0.121882 20 6 0 -4.766157 -0.362314 -2.155028 21 6 0 -3.399789 2.371800 1.469591 22 6 0 2.418081 -1.093395 2.365077 23 6 0 -5.660642 -0.795961 -1.188330 24 6 0 3.998378 -0.576516 0.455724 25 6 0 -3.068385 3.618005 -0.172628 26 6 0 5.138311 -0.426776 1.262574 27 6 0 4.131810 -0.414489 -0.932560 28 6 0 6.369633 -0.127927 0.707335 29 6 0 5.358783 -0.115640 -1.500276 30 6 0 6.490906 0.030140 -0.683375 31 6 0 7.755412 0.336458 -1.260575 32 1 0 -1.480967 -1.970039 1.007384 33 1 0 -0.387954 1.150025 1.199273 34 1 0 -1.754800 0.369084 2.022771 35 1 0 -0.119982 -1.965625 -1.733765 36 1 0 -1.752094 -2.572883 -1.399684 37 1 0 -0.343169 -3.381880 -0.694753 38 1 0 -1.067582 1.334200 -1.263853 39 1 0 -2.718138 0.171013 -2.524813 40 1 0 -5.976009 -1.369708 0.873098 41 1 0 -5.106327 -0.186756 -3.168837 42 1 0 -3.783350 1.870570 2.347681 43 1 0 3.092253 -1.056948 3.208932 44 1 0 -3.189147 4.403480 -0.905453 45 1 0 5.064248 -0.544454 2.339135 46 1 0 3.253513 -0.527638 -1.558585 47 1 0 7.242994 -0.014884 1.340709 48 1 0 5.450794 0.006636 -2.574356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429206 0.000000 3 F 8.749949 4.687464 0.000000 4 O 4.497889 4.261843 6.304133 0.000000 5 N 4.899436 3.419310 6.053777 2.984353 0.000000 6 N 2.573568 5.382356 8.719622 3.123639 4.944763 7 N 5.805631 4.561968 6.340278 2.859956 1.361111 8 N 6.986581 4.556998 5.835050 4.799846 2.196689 9 N 9.349244 12.933293 15.822781 9.619096 11.440212 10 C 3.769838 2.880197 5.669344 1.412220 2.464643 11 C 2.837361 3.123912 6.377882 2.386852 3.823043 12 C 3.502996 2.910029 6.372435 2.406332 1.448845 13 C 4.964553 2.371802 4.139910 2.421644 2.835612 14 C 3.988483 4.116488 6.372275 2.818195 5.004307 15 C 1.755722 4.177060 7.841668 2.980874 4.315643 16 C 5.210152 1.357044 3.592752 3.735860 3.312717 17 C 6.203376 3.617776 3.614998 2.755150 3.620455 18 C 2.543079 6.291359 9.970613 4.342768 5.732400 19 C 6.532768 2.340393 2.347509 4.869784 4.340120 20 C 7.367084 4.114624 2.357868 4.143430 4.581993 21 C 5.764384 3.431276 5.731828 4.208845 1.345659 22 C 1.710384 6.014544 10.140854 5.030443 5.800617 23 C 7.480820 3.594957 1.344170 4.997541 4.859060 24 C 3.975609 7.679171 11.131254 5.174401 6.776142 25 C 6.931903 5.057750 6.174777 4.064941 2.089880 26 C 4.687851 8.733828 12.415666 6.486665 7.792018 27 C 4.985235 8.162070 11.110502 5.012896 7.061458 28 C 6.062761 10.024757 13.530474 7.443902 8.885511 29 C 6.297774 9.529129 12.338023 6.195493 8.249845 30 C 6.763753 10.391512 13.503798 7.325893 9.098910 31 C 8.182475 11.784121 14.765674 8.563714 10.369349 32 H 2.792880 2.385038 6.102265 3.303264 4.044424 33 H 3.170021 3.894472 7.417961 2.544523 2.078349 34 H 3.160214 2.315234 6.432984 3.354396 2.058550 35 H 4.442446 4.961133 6.900291 2.519955 5.198952 36 H 4.846401 3.915618 5.432279 3.124066 5.125782 37 H 3.965060 4.651817 7.072173 3.841077 5.918626 38 H 5.097798 4.559295 6.329277 0.973978 2.528348 39 H 6.397094 4.495181 4.500351 2.338605 3.879376 40 H 6.953789 2.578827 2.611430 5.840564 5.016707 41 H 8.319560 5.198081 2.599229 4.766011 5.401399 42 H 5.637766 2.992257 5.760292 4.855210 2.130692 43 H 2.443918 6.818476 11.098879 6.059924 6.589508 44 H 7.884523 6.060617 6.604995 4.668857 3.130891 45 H 4.405094 8.662565 12.625267 6.918096 7.888032 46 H 4.927899 7.580153 10.212188 4.181329 6.528167 47 H 6.756032 10.860255 14.509691 8.450820 9.721848 48 H 7.127420 10.038268 12.483516 6.420751 8.672177 6 7 8 9 10 6 N 0.000000 7 N 5.282312 0.000000 8 N 7.124473 2.269327 0.000000 9 N 7.620501 11.150764 13.294541 0.000000 10 C 3.259507 2.981923 4.402368 10.471610 0.000000 11 C 2.489871 4.477514 5.836060 10.058206 1.558275 12 C 3.661160 2.431635 3.608391 10.608073 1.545998 13 C 4.680484 3.328894 4.134650 11.886337 1.529508 14 C 2.976505 5.407387 6.876397 10.042834 2.541831 15 C 1.301373 4.945011 6.490282 8.878673 2.539492 16 C 5.548810 4.139012 4.253917 12.994079 2.566546 17 C 5.484110 3.630543 4.466793 12.256781 2.548535 18 C 1.377969 6.117326 7.905903 6.863434 4.428309 19 C 6.873068 5.025244 4.696775 14.280639 3.858756 20 C 6.819290 4.602872 4.891249 13.600061 3.841600 21 C 6.176914 2.211265 1.325361 12.733781 3.512901 22 C 2.318863 6.444823 7.936658 7.765003 4.747938 23 C 7.395708 5.194961 4.979706 14.531211 4.325187 24 C 2.452673 6.938060 8.890135 5.399676 5.567383 25 C 6.593878 1.327926 1.355638 12.342881 4.068996 26 C 3.742648 7.995593 9.862941 4.835582 6.807061 27 C 2.837417 6.982990 9.105833 4.835987 5.722016 28 C 4.879061 8.940540 10.898982 3.515378 7.935273 29 C 4.221915 8.043622 10.216176 3.514539 7.022466 30 C 5.079070 8.969673 11.069302 2.592850 8.037422 31 C 6.469227 10.143020 12.272966 1.169486 9.363212 32 H 3.324355 4.945880 5.916925 10.938188 2.137576 33 H 3.112048 2.718721 4.223354 9.656141 2.161797 34 H 4.066352 3.309062 3.924198 11.200608 2.202361 35 H 2.751984 5.345816 7.080502 9.272630 2.816344 36 H 4.023601 5.499766 6.754211 11.014800 2.759723 37 H 3.183582 6.416950 7.837725 10.016562 3.494623 38 H 3.848350 2.036586 4.123357 9.901241 1.933705 39 H 5.242434 3.559248 4.831575 11.546884 2.716100 40 H 7.614832 5.836105 5.196189 15.125967 4.720013 41 H 7.550373 5.200719 5.515685 13.995671 4.713456 42 H 6.480166 3.238616 2.156068 13.285818 3.897720 43 H 3.361917 7.264581 8.658176 7.724249 5.755638 44 H 7.321707 2.102267 2.148509 12.603586 4.910068 45 H 4.100908 8.245339 9.945400 5.638850 7.038501 46 H 2.460985 6.382521 8.544545 5.654582 5.007848 47 H 5.844811 9.812845 11.704424 3.497456 8.886357 48 H 4.853802 8.323816 10.556351 3.495656 7.400072 11 12 13 14 15 11 C 0.000000 12 C 2.545335 0.000000 13 C 2.525416 2.527063 0.000000 14 C 1.524864 3.897443 3.047503 0.000000 15 C 1.501456 2.900269 3.863556 2.487710 0.000000 16 C 3.175610 3.077190 1.395154 3.821303 4.502874 17 C 3.561608 3.647793 1.396624 3.591141 4.895289 18 C 3.667848 4.464974 5.896770 4.266625 2.218641 19 C 4.455986 4.380388 2.452257 4.841944 5.842274 20 C 4.741294 4.805425 2.441101 4.652789 6.155474 21 C 4.798604 2.532092 3.406071 5.983006 5.409968 22 C 3.907410 4.485058 6.150228 4.791930 2.435339 23 C 5.077794 5.074169 2.795748 5.164432 6.528240 24 C 4.932408 5.641203 7.049930 5.295403 3.580010 25 C 5.598178 3.472814 4.017807 6.504769 6.180372 26 C 6.160012 6.687544 8.310165 6.611630 4.721868 27 C 5.226980 6.045422 7.131864 5.283621 4.131722 28 C 7.355650 7.865389 9.434789 7.671951 5.972252 29 C 6.590681 7.325298 8.410637 6.556523 5.515957 30 C 7.549286 8.154143 9.488087 7.656143 6.312958 31 C 8.920725 9.492094 10.793578 8.952317 7.719233 32 H 1.095866 2.801214 2.645491 2.150926 2.110005 33 H 2.852207 1.093744 3.456576 4.186447 2.642713 34 H 2.733416 1.090666 2.894074 4.204487 3.055488 35 H 2.162026 4.182676 3.502281 1.090985 2.748468 36 H 2.167796 4.228213 2.671723 1.092983 3.441515 37 H 2.163287 4.700651 3.999847 1.092162 2.728966 38 H 3.222188 2.433824 2.692328 3.769049 3.741890 39 H 3.743874 3.893906 2.131656 3.593838 4.909427 40 H 5.173055 5.056531 3.427959 5.629368 6.493623 41 H 5.621468 5.718224 3.426277 5.354359 7.007171 42 H 4.941322 2.866129 3.708814 6.203372 5.552124 43 H 4.942725 5.336835 7.144103 5.843062 3.495854 44 H 6.458147 4.456000 4.812990 7.234608 7.034384 45 H 6.337562 6.752552 8.532629 6.954108 4.842865 46 H 4.582058 5.547113 6.332717 4.472184 3.733282 47 H 8.292692 8.715529 10.397229 8.667796 6.866086 48 H 7.060794 7.836988 8.700513 6.854938 6.152363 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.656492 6.785488 0.000000 19 C 1.385038 2.785720 8.014899 0.000000 20 C 2.757817 1.391141 8.125629 2.427375 0.000000 21 C 3.401997 4.127173 6.924811 4.114015 4.741330 22 C 6.649347 7.239749 1.376702 8.010688 8.519337 23 C 2.366290 2.385803 8.641022 1.387357 1.386600 24 C 7.941568 7.779521 1.463882 9.287590 9.147621 25 C 4.567076 4.128295 7.414546 5.156505 4.759757 26 C 9.123902 9.107482 2.503365 10.490144 10.477722 27 C 8.196409 7.623430 2.482276 9.482940 8.981702 28 C 10.335993 10.121274 3.772450 11.691455 11.500169 29 C 9.523753 8.803018 3.759300 10.792930 10.149086 30 C 10.524722 9.993344 4.270605 11.838318 11.359633 31 C 11.873848 11.218359 5.693957 13.172012 12.572908 32 H 2.772117 3.860986 4.307461 4.003771 4.835091 33 H 4.134291 4.466966 3.699434 5.457704 5.719018 34 H 2.952270 4.199395 4.726622 4.237199 5.201655 35 H 4.538160 3.777494 4.084388 5.554487 4.933053 36 H 3.348047 2.966888 5.334107 4.131620 3.813363 37 H 4.555459 4.597598 4.284914 5.519842 5.550947 38 H 3.973740 2.853453 4.934860 5.020761 4.165550 39 H 3.352944 1.084761 6.559274 3.870444 2.148385 40 H 2.153579 3.868418 8.680565 1.082753 3.412936 41 H 3.841395 2.165388 8.883606 3.402235 1.083672 42 H 3.307912 4.620602 7.161765 3.950993 5.121139 43 H 7.562491 8.271599 2.221458 8.915681 9.539874 44 H 5.448406 4.657934 8.147861 5.913264 5.173122 45 H 9.206923 9.459479 2.733620 10.582646 10.810529 46 H 7.469893 6.706739 2.674711 8.704231 8.043518 47 H 11.248044 11.131854 4.647538 12.615386 12.512418 48 H 9.895490 8.926664 4.628923 11.105408 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830599 0.000000 23 C 4.712824 8.830681 0.000000 24 C 8.028285 2.531823 9.800394 0.000000 25 C 2.087999 7.664107 5.218673 8.241842 0.000000 26 C 8.987438 3.009907 11.079738 1.404592 9.261205 27 C 8.382048 3.777855 9.803216 1.404061 8.287419 28 C 10.112926 4.392607 12.197021 2.426395 10.192277 29 C 9.577059 4.954259 11.044811 2.426735 9.312353 30 C 10.389633 5.209922 12.190059 2.806827 10.223193 31 C 11.663401 6.608852 13.463955 4.230190 11.362515 32 H 4.769390 4.220712 4.865110 5.680620 5.927778 33 H 3.261435 3.777018 6.106451 4.772181 3.893295 34 H 2.650069 4.434970 5.188843 6.037288 4.135307 35 H 6.311250 4.899291 5.688983 4.866659 6.504395 36 H 5.949582 5.809705 4.298705 6.363642 6.447122 37 H 6.865285 4.714257 5.933474 5.295535 7.529795 38 H 3.739989 5.586788 5.063545 5.680822 3.226414 39 H 4.611223 7.203506 3.373359 7.386067 4.187745 40 H 4.581659 8.530129 2.162898 10.014577 5.867291 41 H 5.565384 9.384184 2.144949 9.807395 5.254207 42 H 1.081384 6.873364 4.810195 8.373948 3.149073 43 H 7.545080 1.080708 9.798836 2.938032 8.440592 44 H 3.132560 8.506057 5.763896 8.849501 1.081012 45 H 8.994474 2.702630 11.292897 2.164335 9.474953 46 H 7.864033 4.051314 8.925874 2.148174 7.685936 47 H 10.907873 5.048990 13.172317 3.409717 11.036875 48 H 10.014007 5.899611 11.226275 3.410420 9.559639 26 27 28 29 30 26 C 0.000000 27 C 2.414914 0.000000 28 C 1.383385 2.789126 0.000000 29 C 2.789042 1.384584 2.428068 0.000000 30 C 2.413504 2.413529 1.404908 1.403668 0.000000 31 C 3.714569 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138923 8.069406 7.517268 8.391075 33 H 5.747166 5.236476 6.894936 6.474138 7.219226 34 H 6.980421 6.633261 8.245229 7.952979 8.685032 35 H 6.244657 4.596269 7.172949 5.787384 6.985001 36 H 7.692273 6.284680 8.739553 7.524143 8.673862 37 H 6.527663 5.374700 7.590505 6.620381 7.638494 38 H 6.927986 5.495576 7.831703 6.592124 7.692092 39 H 8.742165 7.056903 9.650064 8.146686 9.392403 40 H 11.161045 10.312170 12.409044 11.648309 12.641446 41 H 11.164570 9.507680 12.113043 10.597531 11.862562 42 H 9.276383 8.867425 10.477012 10.115848 10.868984 43 H 2.893403 4.318031 4.226380 5.310354 5.280403 44 H 9.868043 8.764130 10.700701 9.687279 10.624446 45 H 1.085503 3.404456 2.130797 3.874495 3.391323 46 H 3.394345 1.084489 3.873547 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410514 2.159764 48 H 3.873955 2.147687 3.410552 1.084926 2.158286 31 32 33 34 35 31 C 0.000000 32 H 9.786432 0.000000 33 H 8.545592 3.311539 0.000000 34 H 10.061091 2.564662 1.776594 0.000000 35 H 8.218596 3.060424 4.287399 4.715406 0.000000 36 H 9.943655 2.496179 4.740833 4.513134 1.773178 37 H 8.929345 2.486996 4.911975 4.842248 1.770632 38 H 8.879230 4.030806 2.561797 3.493653 3.465200 39 H 10.550873 4.311741 4.500782 4.652717 3.455632 40 H 14.000553 4.536941 6.138551 4.707840 6.437694 41 H 13.013052 5.810693 6.567375 6.204392 5.485202 42 H 12.186715 4.674145 3.656055 2.544610 6.692895 43 H 6.607808 5.157023 4.584900 5.189843 5.964428 44 H 11.681187 6.870121 4.781373 5.187311 7.118383 45 H 4.579987 6.829765 5.822118 6.887239 6.744218 46 H 4.593753 5.574945 4.866273 6.222010 3.671370 47 H 2.674452 8.946576 7.720647 9.031774 8.214085 48 H 2.673212 8.048939 7.045466 8.554854 5.969083 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968918 4.805212 0.000000 39 H 3.118993 4.648940 2.380622 0.000000 40 H 4.945162 6.183517 5.997528 4.953115 0.000000 41 H 4.480444 6.246406 4.717386 2.499242 4.300345 42 H 6.157355 6.977068 4.550413 5.269190 4.181094 43 H 6.856027 5.696156 6.559545 8.254961 9.369489 44 H 7.139960 8.291913 3.748328 4.556090 6.652785 45 H 8.034663 6.818770 7.355964 9.205184 11.167703 46 H 5.409656 4.672154 4.714358 6.089526 9.581557 47 H 9.744984 8.545738 8.813028 10.686486 13.296475 48 H 7.740502 6.970291 6.780050 8.170736 12.014620 41 42 43 44 45 41 H 0.000000 42 H 6.034470 0.000000 43 H 10.423526 7.522369 0.000000 44 H 5.465231 4.165524 9.284419 0.000000 45 H 11.571789 9.171281 2.215392 10.155192 0.000000 46 H 8.520330 8.398080 4.799521 8.139433 4.297821 47 H 13.148052 11.231615 4.669561 11.549751 2.454431 48 H 10.575614 10.628740 6.335642 9.836974 4.959386 46 47 48 46 H 0.000000 47 H 4.958305 0.000000 48 H 2.478969 4.305831 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): 0.2935770 0.0605619 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9098531622 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1349 250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000161 -0.000003726 -0.000001996 2 9 -0.000000161 -0.000002964 -0.000001997 3 9 -0.000000357 0.000001889 -0.000002710 4 8 0.000000585 0.000002053 0.000000778 5 7 -0.000000693 -0.000001194 0.000003673 6 7 -0.000000316 0.000000234 -0.000000983 7 7 -0.000001185 -0.000000234 0.000004463 8 7 -0.000000030 -0.000001218 0.000005202 9 7 -0.000000150 0.000003357 0.000002579 10 6 -0.000000525 0.000000070 -0.000000272 11 6 0.000000298 -0.000000449 -0.000002438 12 6 0.000000517 -0.000002166 0.000001250 13 6 0.000000053 0.000000429 -0.000000576 14 6 0.000000260 0.000001808 -0.000003497 15 6 0.000000140 -0.000001833 -0.000002393 16 6 0.000000582 -0.000000863 -0.000002017 17 6 0.000000362 0.000002609 -0.000000460 18 6 0.000000373 -0.000001395 -0.000000808 19 6 -0.000000783 -0.000000623 -0.000002780 20 6 0.000000352 0.000003110 -0.000001264 21 6 0.000000117 -0.000003256 0.000003141 22 6 -0.000000644 -0.000004034 -0.000001289 23 6 0.000001032 0.000001557 -0.000001260 24 6 -0.000000328 -0.000000530 -0.000000415 25 6 0.000000180 0.000000538 0.000004850 26 6 -0.000000303 -0.000001712 0.000000075 27 6 0.000000158 0.000001595 0.000000700 28 6 -0.000000251 -0.000000732 0.000000402 29 6 0.000000353 0.000002743 0.000000862 30 6 -0.000000041 0.000001536 0.000001486 31 6 0.000000831 0.000002393 0.000001597 32 1 -0.000000100 -0.000001824 -0.000003073 33 1 -0.000000288 -0.000001940 0.000002082 34 1 -0.000000402 -0.000003563 0.000000582 35 1 0.000000313 0.000002650 -0.000003005 36 1 0.000000281 0.000002082 -0.000004339 37 1 0.000000325 0.000000938 -0.000005328 38 1 0.000000178 0.000001875 0.000002143 39 1 0.000000133 0.000003762 0.000000002 40 1 0.000000080 -0.000001799 -0.000002815 41 1 0.000000470 0.000004748 -0.000000814 42 1 -0.000000603 -0.000004217 0.000002565 43 1 -0.000000402 -0.000005040 -0.000000971 44 1 -0.000000299 0.000001402 0.000006782 45 1 -0.000000324 -0.000003489 0.000000236 46 1 0.000000173 0.000002689 -0.000000278 47 1 -0.000000186 -0.000001727 0.000001260 48 1 0.000000385 0.000004459 0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000686 RMS 0.000000166 Search for a local minimum. Step number 21 out of a maximum of 270 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 18 19 21 DE= -5.41D-11 DEPred=-7.63D-11 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.03D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00140 0.00212 0.00403 0.00500 0.00609 Eigenvalues --- 0.00788 0.00993 0.01372 0.01490 0.01548 Eigenvalues --- 0.01686 0.01804 0.01890 0.02029 0.02042 Eigenvalues --- 0.02107 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02193 0.02207 0.02212 0.02227 Eigenvalues --- 0.02238 0.02256 0.02260 0.02272 0.02335 Eigenvalues --- 0.02461 0.02513 0.02695 0.02819 0.03899 Eigenvalues --- 0.04472 0.04932 0.05105 0.05177 0.05465 Eigenvalues --- 0.05629 0.05670 0.05879 0.06428 0.06936 Eigenvalues --- 0.07568 0.07742 0.08417 0.09254 0.12710 Eigenvalues --- 0.14790 0.15422 0.15700 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16021 Eigenvalues --- 0.16032 0.16046 0.16139 0.16194 0.17043 Eigenvalues --- 0.17700 0.19187 0.19729 0.21072 0.21972 Eigenvalues --- 0.22498 0.22689 0.23161 0.23268 0.23986 Eigenvalues --- 0.24091 0.24340 0.24623 0.24860 0.24961 Eigenvalues --- 0.25088 0.25270 0.25985 0.26299 0.26617 Eigenvalues --- 0.27543 0.28223 0.29073 0.30168 0.30535 Eigenvalues --- 0.32173 0.32561 0.33122 0.33660 0.34379 Eigenvalues --- 0.34395 0.34524 0.34624 0.34881 0.35272 Eigenvalues --- 0.35323 0.35382 0.35411 0.35514 0.35583 Eigenvalues --- 0.35661 0.35820 0.35823 0.36032 0.36267 Eigenvalues --- 0.37038 0.39413 0.41457 0.42054 0.42220 Eigenvalues --- 0.42661 0.42962 0.44587 0.45082 0.46100 Eigenvalues --- 0.46531 0.46703 0.46969 0.47078 0.47571 Eigenvalues --- 0.47903 0.48137 0.48506 0.50573 0.51498 Eigenvalues --- 0.52139 0.52941 0.54593 0.55627 0.59568 Eigenvalues --- 0.62738 0.64167 1.22251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.79528573D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40011592D-03 Quartic linear search produced a step of -0.19977. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 -0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 -0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 -0.00000 0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 -0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 -0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 -0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 -0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 -0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 -0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 -0.00000 0.00000 -0.00000 2.06166 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 0.00000 2.62887 R31 2.04990 -0.00000 -0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 -0.00000 0.00000 0.00000 2.60159 R33 2.76634 -0.00000 0.00000 -0.00000 -0.00000 2.76634 R34 2.62172 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.86443 A3 2.09119 -0.00000 -0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 -0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 -0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 -0.00000 0.00000 1.78544 A9 1.86458 -0.00000 -0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 -0.00000 -0.00000 -0.00000 -0.00000 1.91535 A14 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93831 -0.00000 -0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 -0.00000 0.00000 -0.00000 1.95788 A17 1.84965 0.00000 -0.00000 0.00000 0.00000 1.84965 A18 1.92987 0.00000 0.00000 0.00000 0.00000 1.92987 A19 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 -0.00000 -0.00000 0.00000 -0.00000 1.89983 A23 1.87576 0.00000 -0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 -0.00000 -0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 -0.00000 0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 -0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 -0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 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-3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 -0.00000 0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.043677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761850 -1.456102 2.590367 2 9 0 -3.561522 -1.046543 1.719348 3 9 0 -6.948013 -0.992607 -1.521191 4 8 0 -0.807822 0.398014 -1.195047 5 7 0 -2.256622 1.996818 0.866791 6 7 0 1.600758 -1.023359 0.196161 7 7 0 -2.030570 2.790651 -0.215500 8 7 0 -3.938147 3.410145 0.846206 9 7 0 8.794189 0.587636 -1.735490 10 6 0 -1.523821 -0.145856 -0.106048 11 6 0 -0.842253 -1.501079 0.250401 12 6 0 -1.427905 0.829462 1.089638 13 6 0 -2.985937 -0.386799 -0.484940 14 6 0 -0.760018 -2.410824 -0.970587 15 6 0 0.517313 -1.309235 0.857972 16 6 0 -3.939312 -0.823875 0.435111 17 6 0 -3.439433 -0.163455 -1.786868 18 6 0 2.690146 -0.895096 1.030176 19 6 0 -5.271897 -1.034663 0.121877 20 6 0 -4.766150 -0.362321 -2.155035 21 6 0 -3.399782 2.371809 1.469587 22 6 0 2.418084 -1.093409 2.365078 23 6 0 -5.660638 -0.795963 -1.188337 24 6 0 3.998374 -0.576514 0.455724 25 6 0 -3.068368 3.618012 -0.172632 26 6 0 5.138311 -0.426787 1.262571 27 6 0 4.131801 -0.414470 -0.932558 28 6 0 6.369631 -0.127933 0.707329 29 6 0 5.358771 -0.115617 -1.500277 30 6 0 6.490899 0.030152 -0.683379 31 6 0 7.755402 0.336474 -1.260581 32 1 0 -1.480969 -1.970038 1.007396 33 1 0 -0.387953 1.150019 1.199278 34 1 0 -1.754804 0.369084 2.022772 35 1 0 -0.119989 -1.965643 -1.733755 36 1 0 -1.752104 -2.572889 -1.399670 37 1 0 -0.343185 -3.381892 -0.694736 38 1 0 -1.067570 1.334193 -1.263849 39 1 0 -2.718129 0.170999 -2.524817 40 1 0 -5.976013 -1.369700 0.873092 41 1 0 -5.106315 -0.186768 -3.168846 42 1 0 -3.783346 1.870582 2.347677 43 1 0 3.092258 -1.056969 3.208932 44 1 0 -3.189125 4.403487 -0.905459 45 1 0 5.064254 -0.544478 2.339130 46 1 0 3.253500 -0.527609 -1.558581 47 1 0 7.242996 -0.014900 1.340701 48 1 0 5.450778 0.006673 -2.574355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429217 0.000000 3 F 8.749955 4.687464 0.000000 4 O 4.497886 4.261843 6.304136 0.000000 5 N 4.899443 3.419308 6.053781 2.984354 0.000000 6 N 2.573568 5.382358 8.719617 3.123623 4.944754 7 N 5.805636 4.561963 6.340277 2.859954 1.361111 8 N 6.986589 4.557004 5.835073 4.799851 2.196689 9 N 9.349244 12.933292 15.822768 9.619077 11.440195 10 C 3.769840 2.880197 5.669345 1.412221 2.464643 11 C 2.837360 3.123913 6.377882 2.386851 3.823043 12 C 3.503002 2.910027 6.372437 2.406331 1.448845 13 C 4.964557 2.371802 4.139911 2.421645 2.835614 14 C 3.988480 4.116484 6.372266 2.818198 5.004307 15 C 1.755722 4.177066 7.841668 2.980867 4.315643 16 C 5.210160 1.357044 3.592752 3.735861 3.312718 17 C 6.203378 3.617775 3.614998 2.755154 3.620459 18 C 2.543079 6.291363 9.970611 4.342756 5.732397 19 C 6.532776 2.340393 2.347510 4.869786 4.340122 20 C 7.367087 4.114624 2.357868 4.143434 4.581997 21 C 5.764393 3.431278 5.731840 4.208847 1.345659 22 C 1.710383 6.014553 10.140858 5.030437 5.800624 23 C 7.480825 3.594956 1.344170 4.997544 4.859064 24 C 3.975608 7.679173 11.131249 5.174386 6.776133 25 C 6.931910 5.057752 6.174792 4.064945 2.089881 26 C 4.687851 8.733834 12.415664 6.486654 7.792017 27 C 4.985235 8.162067 11.110490 5.012874 7.061438 28 C 6.062761 10.024761 13.530469 7.443890 8.885507 29 C 6.297773 9.529126 12.338009 6.195471 8.249824 30 C 6.763753 10.391513 13.503788 7.325876 9.098896 31 C 8.182475 11.784121 14.765662 8.563697 10.369334 32 H 2.792877 2.385041 6.102269 3.303264 4.044422 33 H 3.170023 3.894470 7.417963 2.544522 2.078350 34 H 3.160224 2.315231 6.432984 3.354396 2.058551 35 H 4.442443 4.961131 6.900282 2.519960 5.198955 36 H 4.846398 3.915610 5.432267 3.124069 5.125779 37 H 3.965056 4.651812 7.072161 3.841079 5.918626 38 H 5.097795 4.559295 6.329284 0.973978 2.528348 39 H 6.397094 4.495181 4.500350 2.338610 3.879382 40 H 6.953797 2.578826 2.611431 5.840566 5.016708 41 H 8.319562 5.198080 2.599229 4.766015 5.401404 42 H 5.637778 2.992260 5.760304 4.855213 2.130692 43 H 2.443917 6.818487 11.098885 6.059920 6.589519 44 H 7.884528 6.060620 6.605012 4.668862 3.130892 45 H 4.405094 8.662575 12.625270 6.918090 7.888041 46 H 4.927899 7.580148 10.212173 4.181301 6.528139 47 H 6.756032 10.860261 14.509688 8.450810 9.721848 48 H 7.127420 10.038262 12.483498 6.420725 8.672149 6 7 8 9 10 6 N 0.000000 7 N 5.282299 0.000000 8 N 7.124463 2.269326 0.000000 9 N 7.620500 11.150742 13.294513 0.000000 10 C 3.259499 2.981920 4.402374 10.471601 0.000000 11 C 2.489872 4.477511 5.836065 10.058206 1.558274 12 C 3.661153 2.431635 3.608392 10.608064 1.545998 13 C 4.680478 3.328891 4.134663 11.886326 1.529508 14 C 2.976512 5.407384 6.876403 10.042844 2.541830 15 C 1.301373 4.945009 6.490285 8.878673 2.539491 16 C 5.548808 4.139008 4.253930 12.994072 2.566546 17 C 5.484101 3.630542 4.466812 12.256764 2.548535 18 C 1.377969 6.117320 7.905897 6.863435 4.428305 19 C 6.873066 5.025241 4.696792 14.280632 3.858757 20 C 6.819282 4.602872 4.891271 13.600044 3.841601 21 C 6.176907 2.211264 1.325361 12.733763 3.512904 22 C 2.318863 6.444829 7.936664 7.765004 4.747940 23 C 7.395703 5.194960 4.979727 14.531199 4.325187 24 C 2.452673 6.938048 8.890123 5.399676 5.567377 25 C 6.593866 1.327926 1.355638 12.342850 4.069000 26 C 3.742648 7.995590 9.862935 4.835583 6.807059 27 C 2.837416 6.982964 9.105808 4.835988 5.722004 28 C 4.879061 8.940533 10.898971 3.515378 7.935269 29 C 4.221914 8.043594 10.216147 3.514539 7.022454 30 C 5.079070 8.969654 11.069281 2.592850 8.037414 31 C 6.469227 10.143000 12.272942 1.169486 9.363203 32 H 3.324356 4.945876 5.916930 10.938189 2.137576 33 H 3.112039 2.718724 4.223352 9.656131 2.161797 34 H 4.066350 3.309063 3.924200 11.200605 2.202361 35 H 2.751990 5.345817 7.080510 9.272637 2.816345 36 H 4.023606 5.499760 6.754216 11.014808 2.759721 37 H 3.183597 6.416948 7.837730 10.016582 3.494622 38 H 3.848332 2.036584 4.123362 9.901216 1.933705 39 H 5.242423 3.559250 4.831594 11.546865 2.716102 40 H 7.614831 5.836101 5.196204 15.125962 4.720013 41 H 7.550364 5.200720 5.515708 13.995650 4.713456 42 H 6.480162 3.238615 2.156069 13.285804 3.897723 43 H 3.361917 7.264591 8.658185 7.724251 5.755642 44 H 7.321694 2.102268 2.148509 12.603550 4.910073 45 H 4.100908 8.245347 9.945405 5.638850 7.038503 46 H 2.460984 6.382485 8.544512 5.654582 5.007832 47 H 5.844810 9.812844 11.704418 3.497457 8.886355 48 H 4.853801 8.323779 10.556314 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545334 0.000000 13 C 2.525415 2.527063 0.000000 14 C 1.524864 3.897442 3.047498 0.000000 15 C 1.501455 2.900270 3.863555 2.487711 0.000000 16 C 3.175610 3.077189 1.395154 3.821296 4.502876 17 C 3.561607 3.647796 1.396624 3.591134 4.895286 18 C 3.667848 4.464972 5.896767 4.266629 2.218641 19 C 4.455986 4.380389 2.452258 4.841937 5.842276 20 C 4.741292 4.805427 2.441101 4.652780 6.155472 21 C 4.798607 2.532093 3.406077 5.983007 5.409971 22 C 3.907410 4.485065 6.150230 4.791928 2.435339 23 C 5.077794 5.074171 2.795749 5.164423 6.528240 24 C 4.932408 5.641198 7.049924 5.295408 3.580009 25 C 5.598181 3.472817 4.017815 6.504773 6.180374 26 C 6.160012 6.687545 8.310162 6.611633 4.721868 27 C 5.226980 6.045409 7.131852 5.283632 4.131721 28 C 7.355650 7.865388 9.434785 7.671955 5.972252 29 C 6.590681 7.325285 8.410624 6.556533 5.515956 30 C 7.549287 8.154136 9.488079 7.656151 6.312958 31 C 8.920726 9.492086 10.793568 8.952325 7.719233 32 H 1.095866 2.801210 2.645494 2.150926 2.110005 33 H 2.852206 1.093744 3.456576 4.186449 2.642712 34 H 2.733415 1.090666 2.894074 4.204484 3.055492 35 H 2.162027 4.182679 3.502277 1.090985 2.748468 36 H 2.167796 4.228209 2.671715 1.092983 3.441515 37 H 2.163287 4.700650 3.999842 1.092162 2.728968 38 H 3.222187 2.433823 2.692331 3.769051 3.741884 39 H 3.743873 3.893910 2.131656 3.593833 4.909424 40 H 5.173055 5.056530 3.427959 5.629360 6.493626 41 H 5.621466 5.718226 3.426277 5.354350 7.007167 42 H 4.941325 2.866130 3.708821 6.203372 5.552129 43 H 4.942724 5.336844 7.144107 5.843059 3.495853 44 H 6.458151 4.456003 4.812999 7.234613 7.034384 45 H 6.337563 6.752560 8.532631 6.954108 4.842866 46 H 4.582058 5.547094 6.332701 4.472199 3.733281 47 H 8.292691 8.715532 10.397227 8.667799 6.866086 48 H 7.060793 7.836970 8.700496 6.854951 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656492 6.785482 0.000000 19 C 1.385038 2.785720 8.014900 0.000000 20 C 2.757816 1.391141 8.125624 2.427375 0.000000 21 C 3.402003 4.127182 6.924808 4.114023 4.741341 22 C 6.649353 7.239749 1.376702 8.010693 8.519338 23 C 2.366290 2.385804 8.641020 1.387356 1.386600 24 C 7.941566 7.779512 1.463882 9.287587 9.147612 25 C 4.567083 4.128309 7.414538 5.156516 4.759772 26 C 9.123903 9.107475 2.503364 10.490145 10.477716 27 C 8.196401 7.623413 2.482276 9.482932 8.981686 28 C 10.335993 10.121265 3.772450 11.691454 11.500160 29 C 9.523744 8.803000 3.759300 10.792921 10.149068 30 C 10.524717 9.993330 4.270606 11.838312 11.359619 31 C 11.873842 11.218344 5.693958 13.172006 12.572892 32 H 2.772120 3.860988 4.307461 4.003774 4.835094 33 H 4.134290 4.466969 3.699431 5.457705 5.719020 34 H 2.952269 4.199396 4.726625 4.237198 5.201656 35 H 4.538154 3.777487 4.084390 5.554481 4.933044 36 H 3.348037 2.966879 5.334110 4.131608 3.813352 37 H 4.555452 4.597591 4.284924 5.519833 5.550937 38 H 3.973742 2.853460 4.934847 5.020765 4.165557 39 H 3.352944 1.084761 6.559266 3.870444 2.148385 40 H 2.153579 3.868418 8.680567 1.082753 3.412936 41 H 3.841394 2.165388 8.883599 3.402234 1.083672 42 H 3.307920 4.620611 7.161766 3.951003 5.121150 43 H 7.562499 8.271600 2.221458 8.915689 9.539877 44 H 5.448414 4.657950 8.147852 5.913276 5.173140 45 H 9.206929 9.459478 2.733620 10.582652 10.810529 46 H 7.469881 6.706718 2.674710 8.704220 8.043498 47 H 11.248046 11.131848 4.647538 12.615387 12.512411 48 H 9.895478 8.926641 4.628922 11.105396 10.232184 21 22 23 24 25 21 C 0.000000 22 C 6.830607 0.000000 23 C 4.712835 8.830684 0.000000 24 C 8.028277 2.531823 9.800388 0.000000 25 C 2.087999 7.664112 5.218687 8.241828 0.000000 26 C 8.987437 3.009908 11.079736 1.404592 9.261198 27 C 8.382028 3.777855 9.803204 1.404061 8.287390 28 C 10.112921 4.392608 12.197016 2.426395 10.192265 29 C 9.577037 4.954259 11.044798 2.426735 9.312320 30 C 10.389619 5.209923 12.190049 2.806827 10.223169 31 C 11.663385 6.608853 13.463944 4.230191 11.362488 32 H 4.769391 4.220710 4.865113 5.680620 5.927782 33 H 3.261433 3.777023 6.106452 4.772175 3.893295 34 H 2.650070 4.434981 5.188843 6.037289 4.135310 35 H 6.311255 4.899289 5.688974 4.866663 6.504402 36 H 5.949581 5.809704 4.298693 6.363647 6.447125 37 H 6.865286 4.714257 5.933463 5.295548 7.529799 38 H 3.739991 5.586783 5.063550 5.680803 3.226418 39 H 4.611234 7.203505 3.373359 7.386055 4.187760 40 H 4.581666 8.530136 2.162898 10.014576 5.867300 41 H 5.565396 9.384183 2.144949 9.807383 5.254224 42 H 1.081384 6.873375 4.810206 8.373944 3.149073 43 H 7.545093 1.080708 9.798841 2.938033 8.440601 44 H 3.132560 8.506060 5.763911 8.849484 1.081012 45 H 8.994483 2.702631 11.292899 2.164335 9.474957 46 H 7.864006 4.051314 8.925859 2.148174 7.685899 47 H 10.907873 5.048990 13.172314 3.409716 11.036868 48 H 10.013977 5.899611 11.226256 3.410420 9.559597 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428068 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138925 8.069406 7.517270 8.391076 33 H 5.747167 5.236462 6.894935 6.474124 7.219218 34 H 6.980427 6.633254 8.245233 7.952972 8.685030 35 H 6.244659 4.596278 7.172952 5.787393 6.985007 36 H 7.692276 6.284688 8.739556 7.524152 8.673868 37 H 6.527671 5.374723 7.590516 6.620404 7.638512 38 H 6.927973 5.495547 7.831687 6.592094 7.692069 39 H 8.742157 7.056883 9.650053 8.146665 9.392387 40 H 11.161048 10.312164 12.409045 11.648302 12.641443 41 H 11.164562 9.507661 12.113032 10.597510 11.862545 42 H 9.276386 8.867410 10.477011 10.115832 10.868974 43 H 2.893404 4.318031 4.226382 5.310355 5.280405 44 H 9.868034 8.764097 10.700686 9.687241 10.624417 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394345 1.084489 3.873547 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410513 2.159764 48 H 3.873955 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786433 0.000000 33 H 8.545584 3.311534 0.000000 34 H 10.061089 2.564656 1.776593 0.000000 35 H 8.218602 3.060424 4.287405 4.715408 0.000000 36 H 9.943662 2.496180 4.740832 4.513128 1.773178 37 H 8.929364 2.486994 4.911977 4.842245 1.770632 38 H 8.879206 4.030806 2.561796 3.493653 3.465205 39 H 10.550855 4.311743 4.500787 4.652719 3.455626 40 H 14.000549 4.536944 6.138550 4.707838 6.437687 41 H 13.013033 5.810696 6.567378 6.204393 5.485192 42 H 12.186703 4.674148 3.656053 2.544611 6.692899 43 H 6.607810 5.157020 4.584908 5.189857 5.964426 44 H 11.681156 6.870125 4.781373 5.187314 7.118391 45 H 4.579987 6.829764 5.822126 6.887251 6.744218 46 H 4.593753 5.574947 4.866252 6.221998 3.671383 47 H 2.674452 8.946576 7.720649 9.031781 8.214087 48 H 2.673213 8.048941 7.045448 8.554843 5.969094 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968920 4.805214 0.000000 39 H 3.118987 4.648935 2.380631 0.000000 40 H 4.945151 6.183507 5.997531 4.953115 0.000000 41 H 4.480434 6.246395 4.717393 2.499241 4.300345 42 H 6.157353 6.977068 4.550415 5.269200 4.181103 43 H 6.856025 5.696153 6.559543 8.254961 9.369498 44 H 7.139965 8.291918 3.748333 4.556107 6.652795 45 H 8.034664 6.818772 7.355959 9.205182 11.167710 46 H 5.409667 4.672183 4.714321 6.089501 9.581548 47 H 9.744987 8.545746 8.813015 10.686477 13.296478 48 H 7.740513 6.970319 6.780014 8.170710 12.014610 41 42 43 44 45 41 H 0.000000 42 H 6.034481 0.000000 43 H 10.423527 7.522383 0.000000 44 H 5.465252 4.165525 9.284426 0.000000 45 H 11.571786 9.171293 2.215394 10.155195 0.000000 46 H 8.520307 8.398058 4.799521 8.139392 4.297821 47 H 13.148043 11.231619 4.669563 11.549741 2.454431 48 H 10.575588 10.628716 6.335643 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478969 4.305831 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): 0.2935758 0.0605621 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9099125419 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 0.000001 -0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2629 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000161 -0.000004626 -0.000001973 2 9 -0.000000172 -0.000003022 -0.000001975 3 9 0.000000048 0.000001971 -0.000002561 4 8 0.000000203 0.000001913 0.000000512 5 7 -0.000001207 -0.000001665 0.000002731 6 7 -0.000000134 -0.000000475 -0.000000892 7 7 0.000000015 0.000000599 0.000004625 8 7 -0.000000286 -0.000001736 0.000005103 9 7 0.000000106 0.000003289 0.000002466 10 6 -0.000000101 0.000000107 -0.000000174 11 6 0.000000097 -0.000000507 -0.000002396 12 6 0.000000093 -0.000002161 0.000001148 13 6 0.000000165 0.000000573 -0.000000597 14 6 0.000000305 0.000001523 -0.000003627 15 6 -0.000000022 -0.000000858 -0.000002263 16 6 0.000000169 -0.000000889 -0.000001817 17 6 0.000000259 0.000002646 -0.000000689 18 6 0.000000195 -0.000001617 -0.000000888 19 6 -0.000000388 -0.000000559 -0.000002655 20 6 0.000000278 0.000003081 -0.000001165 21 6 0.000000132 -0.000002355 0.000003952 22 6 -0.000000504 -0.000003371 -0.000001238 23 6 0.000000647 0.000001457 -0.000001510 24 6 -0.000000159 -0.000000590 -0.000000222 25 6 -0.000000075 -0.000000209 0.000005134 26 6 -0.000000190 -0.000001692 0.000000130 27 6 0.000000171 0.000001687 0.000000308 28 6 -0.000000231 -0.000000775 0.000000631 29 6 0.000000339 0.000002745 0.000000942 30 6 0.000000182 0.000001481 0.000001246 31 6 0.000000180 0.000002497 0.000001884 32 1 -0.000000111 -0.000001801 -0.000003132 33 1 -0.000000283 -0.000001932 0.000002020 34 1 -0.000000431 -0.000003402 0.000000557 35 1 0.000000365 0.000002732 -0.000003025 36 1 0.000000370 0.000002073 -0.000004250 37 1 0.000000325 0.000001009 -0.000005348 38 1 0.000000033 0.000001934 0.000002107 39 1 0.000000364 0.000003880 0.000000013 40 1 0.000000071 -0.000001797 -0.000002851 41 1 0.000000483 0.000004745 -0.000000855 42 1 -0.000000591 -0.000004137 0.000002625 43 1 -0.000000398 -0.000004944 -0.000001022 44 1 -0.000000216 0.000001248 0.000006793 45 1 -0.000000329 -0.000003461 0.000000143 46 1 0.000000246 0.000002679 -0.000000221 47 1 -0.000000208 -0.000001729 0.000001267 48 1 0.000000358 0.000004442 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006793 RMS 0.000002039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000086 Search for a local minimum. Step number 22 out of a maximum of 270 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 18 19 22 DE= 6.37D-12 DEPred=-3.04D-11 R=-2.09D-01 Trust test=-2.09D-01 RLast= 5.24D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00140 0.00209 0.00413 0.00505 0.00586 Eigenvalues --- 0.00768 0.00988 0.01380 0.01487 0.01539 Eigenvalues --- 0.01678 0.01804 0.01893 0.02029 0.02042 Eigenvalues --- 0.02105 0.02119 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02207 0.02212 0.02228 Eigenvalues --- 0.02238 0.02256 0.02260 0.02272 0.02351 Eigenvalues --- 0.02462 0.02535 0.02769 0.02915 0.03901 Eigenvalues --- 0.04606 0.04934 0.05111 0.05275 0.05497 Eigenvalues --- 0.05629 0.05671 0.05886 0.06450 0.06942 Eigenvalues --- 0.07577 0.07658 0.08454 0.09274 0.12686 Eigenvalues --- 0.14715 0.15515 0.15724 0.15998 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16020 Eigenvalues --- 0.16033 0.16065 0.16129 0.16201 0.17027 Eigenvalues --- 0.17713 0.19187 0.19780 0.21132 0.21988 Eigenvalues --- 0.22510 0.22711 0.23129 0.23315 0.23973 Eigenvalues --- 0.24159 0.24358 0.24622 0.24921 0.24963 Eigenvalues --- 0.25095 0.25235 0.26002 0.26347 0.26605 Eigenvalues --- 0.27551 0.28269 0.29016 0.30104 0.30445 Eigenvalues --- 0.32176 0.32574 0.33218 0.33651 0.34386 Eigenvalues --- 0.34411 0.34525 0.34619 0.34874 0.35268 Eigenvalues --- 0.35327 0.35380 0.35415 0.35506 0.35575 Eigenvalues --- 0.35660 0.35822 0.35824 0.36083 0.36254 Eigenvalues --- 0.36954 0.39415 0.41466 0.42025 0.42213 Eigenvalues --- 0.42696 0.43035 0.44613 0.45096 0.46085 Eigenvalues --- 0.46524 0.46674 0.46921 0.47048 0.47557 Eigenvalues --- 0.47932 0.48139 0.48543 0.50633 0.51079 Eigenvalues --- 0.52101 0.52926 0.54544 0.55492 0.59672 Eigenvalues --- 0.62678 0.64035 1.22321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.10139019D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40175058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76634 -0.00000 0.00000 -0.00000 -0.00000 2.76634 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92987 0.00000 0.00000 0.00000 0.00000 1.92987 A19 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87576 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 -0.00000 0.00000 -0.00000 -0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11281 -0.00000 0.00000 -0.00000 -0.00000 2.11281 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 0.00000 0.00000 0.00000 0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 0.00000 0.00000 2.01545 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 -0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 0.00000 0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00001 0.00001 0.00801 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00648 -0.00000 0.00000 -0.00001 -0.00001 -0.00649 D4 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80457 -0.00000 0.00000 -0.00001 -0.00001 -0.80458 D7 1.31836 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00423 -0.00000 0.00000 -0.00000 -0.00000 3.00423 D9 0.01590 -0.00000 0.00000 -0.00001 -0.00001 0.01589 D10 -1.03730 -0.00000 0.00000 0.00000 0.00000 -1.03730 D11 1.04824 -0.00000 0.00000 0.00000 0.00000 1.04824 D12 3.10292 -0.00000 0.00000 0.00000 0.00000 3.10292 D13 1.91564 0.00000 0.00000 0.00001 0.00001 1.91565 D14 -2.28201 0.00000 0.00000 0.00001 0.00001 -2.28199 D15 -0.22732 0.00000 0.00000 0.00001 0.00001 -0.22731 D16 -0.02267 0.00000 0.00000 0.00001 0.00001 -0.02266 D17 3.12905 0.00000 0.00000 0.00000 0.00000 3.12905 D18 -2.99072 0.00000 0.00000 0.00000 0.00000 -2.99072 D19 0.16100 -0.00000 0.00000 -0.00001 -0.00001 0.16099 D20 -0.00706 -0.00000 0.00000 -0.00001 -0.00001 -0.00707 D21 3.13028 -0.00000 0.00000 -0.00000 -0.00000 3.13028 D22 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D23 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D24 -0.00462 0.00000 0.00000 0.00001 0.00001 -0.00461 D25 3.12838 0.00000 0.00000 0.00000 0.00000 3.12838 D26 0.01826 -0.00000 0.00000 -0.00001 -0.00001 0.01825 D27 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D30 -0.95070 0.00000 0.00000 0.00002 0.00002 -0.95069 D31 1.21882 0.00000 0.00000 0.00002 0.00002 1.21884 D32 -3.01897 0.00000 0.00000 0.00002 0.00002 -3.01896 D33 -3.01011 0.00000 0.00000 0.00001 0.00001 -3.01010 D34 -0.84059 0.00000 0.00000 0.00002 0.00002 -0.84057 D35 1.20481 0.00000 0.00000 0.00001 0.00001 1.20482 D36 1.14583 0.00000 0.00000 0.00002 0.00002 1.14584 D37 -2.96783 0.00000 0.00000 0.00002 0.00002 -2.96782 D38 -0.92244 0.00000 0.00000 0.00002 0.00002 -0.92242 D39 1.28123 -0.00000 0.00000 -0.00000 -0.00000 1.28123 D40 -0.80539 -0.00000 0.00000 -0.00000 -0.00000 -0.80539 D41 -2.90701 -0.00000 0.00000 -0.00000 -0.00000 -2.90701 D42 -2.96365 0.00000 0.00000 0.00000 0.00000 -2.96365 D43 1.23291 0.00000 0.00000 -0.00000 -0.00000 1.23291 D44 -0.86871 0.00000 0.00000 0.00000 0.00000 -0.86871 D45 -0.84432 0.00000 0.00000 -0.00000 -0.00000 -0.84432 D46 -2.93094 -0.00000 0.00000 -0.00000 -0.00000 -2.93094 D47 1.25063 -0.00000 0.00000 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0.81739 0.00000 0.00000 0.00001 0.00001 0.81739 D67 -0.24779 0.00000 0.00000 0.00001 0.00001 -0.24778 D68 2.89833 -0.00000 0.00000 0.00001 0.00001 2.89834 D69 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D70 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D71 -3.13128 0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 0.00000 0.00000 -0.00000 -0.00000 -0.00303 D73 -3.13063 -0.00000 0.00000 -0.00000 -0.00000 -3.13063 D74 0.01695 -0.00000 0.00000 -0.00000 -0.00000 0.01695 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D77 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D78 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D79 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D80 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14036 D83 3.13657 0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D85 0.00413 0.00000 0.00000 0.00001 0.00001 0.00414 D86 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D87 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13455 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D90 -0.00744 -0.00000 0.00000 -0.00001 -0.00001 -0.00745 D91 -0.01156 -0.00000 0.00000 -0.00001 -0.00001 -0.01157 D92 3.12963 -0.00000 0.00000 -0.00001 -0.00001 3.12962 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 0.00000 0.00000 -0.00000 -0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.806777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.456137 2.590350 2 9 0 -3.561507 -1.046532 1.719355 3 9 0 -6.948031 -0.992599 -1.521148 4 8 0 -0.807832 0.398000 -1.195075 5 7 0 -2.256600 1.996818 0.866776 6 7 0 1.600754 -1.023364 0.196153 7 7 0 -2.030557 2.790647 -0.215519 8 7 0 -3.938114 3.410157 0.846213 9 7 0 8.794189 0.587669 -1.735455 10 6 0 -1.523822 -0.145863 -0.106067 11 6 0 -0.842257 -1.501088 0.250381 12 6 0 -1.427887 0.829458 1.089615 13 6 0 -2.985942 -0.386801 -0.484941 14 6 0 -0.760020 -2.410831 -0.970609 15 6 0 0.517308 -1.309248 0.857957 16 6 0 -3.939309 -0.823869 0.435122 17 6 0 -3.439451 -0.163462 -1.786866 18 6 0 2.690139 -0.895105 1.030172 19 6 0 -5.271899 -1.034653 0.121902 20 6 0 -4.766173 -0.362326 -2.155018 21 6 0 -3.399744 2.371824 1.469594 22 6 0 2.418072 -1.093428 2.365071 23 6 0 -5.660653 -0.795959 -1.188308 24 6 0 3.998368 -0.576514 0.455728 25 6 0 -3.068352 3.618012 -0.172641 26 6 0 5.138299 -0.426776 1.262582 27 6 0 4.131803 -0.414472 -0.932553 28 6 0 6.369620 -0.127914 0.707348 29 6 0 5.358775 -0.115611 -1.500265 30 6 0 6.490896 0.030168 -0.683359 31 6 0 7.755401 0.336498 -1.260554 32 1 0 -1.480976 -1.970047 1.007373 33 1 0 -0.387933 1.150009 1.199244 34 1 0 -1.754779 0.369084 2.022755 35 1 0 -0.119984 -1.965653 -1.733772 36 1 0 -1.752104 -2.572891 -1.399698 37 1 0 -0.343193 -3.381902 -0.694757 38 1 0 -1.067580 1.334178 -1.263881 39 1 0 -2.718155 0.170986 -2.524824 40 1 0 -5.976008 -1.369684 0.873127 41 1 0 -5.106348 -0.186776 -3.168826 42 1 0 -3.783297 1.870605 2.347694 43 1 0 3.092243 -1.056994 3.208929 44 1 0 -3.189116 4.403484 -0.905470 45 1 0 5.064235 -0.544463 2.339142 46 1 0 3.253507 -0.527619 -1.558582 47 1 0 7.242979 -0.014872 1.340725 48 1 0 5.450788 0.006677 -2.574343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429192 0.000000 3 F 8.749938 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899448 3.419306 6.053787 2.984356 0.000000 6 N 2.573568 5.382344 8.719622 3.123632 4.944736 7 N 5.805649 4.561962 6.340282 2.859956 1.361111 8 N 6.986587 4.557004 5.835089 4.799856 2.196688 9 N 9.349243 12.933273 15.822790 9.619085 11.440159 10 C 3.769845 2.880197 5.669345 1.412220 2.464644 11 C 2.837359 3.123912 6.377880 2.386851 3.823043 12 C 3.503007 2.910025 6.372439 2.406332 1.448845 13 C 4.964551 2.371802 4.139911 2.421645 2.835617 14 C 3.988474 4.116497 6.372281 2.818191 5.004309 15 C 1.755722 4.177051 7.841664 2.980878 4.315636 16 C 5.210142 1.357044 3.592752 3.735861 3.312720 17 C 6.203377 3.617775 3.614998 2.755154 3.620465 18 C 2.543079 6.291342 9.970610 4.342770 5.732377 19 C 6.532756 2.340393 2.347510 4.869786 4.340125 20 C 7.367080 4.114623 2.357868 4.143434 4.582004 21 C 5.764387 3.431283 5.731860 4.208854 1.345659 22 C 1.710383 6.014525 10.140846 5.030453 5.800609 23 C 7.480810 3.594956 1.344170 4.997544 4.859069 24 C 3.975608 7.679152 11.131254 5.174397 6.776107 25 C 6.931917 5.057749 6.174797 4.064948 2.089880 26 C 4.687850 8.733806 12.415663 6.486664 7.791983 27 C 4.985235 8.162055 11.110509 5.012886 7.061416 28 C 6.062761 10.024735 13.530474 7.443898 8.885470 29 C 6.297773 9.529113 12.338032 6.195481 8.249798 30 C 6.763753 10.391493 13.503804 7.325885 9.098863 31 C 8.182475 11.784101 14.765681 8.563704 10.369299 32 H 2.792874 2.385038 6.102255 3.303263 4.044426 33 H 3.170040 3.894469 7.417965 2.544523 2.078350 34 H 3.160216 2.315229 6.432985 3.354396 2.058551 35 H 4.442438 4.961144 6.900310 2.519957 5.198957 36 H 4.846395 3.915636 5.432286 3.124053 5.125784 37 H 3.965047 4.651821 7.072170 3.841076 5.918627 38 H 5.097817 4.559294 6.329281 0.973978 2.528352 39 H 6.397101 4.495181 4.500350 2.338611 3.879388 40 H 6.953771 2.578826 2.611432 5.840566 5.016710 41 H 8.319557 5.198080 2.599229 4.766015 5.401411 42 H 5.637762 2.992271 5.760331 4.855220 2.130692 43 H 2.443917 6.818454 11.098868 6.059937 6.589504 44 H 7.884540 6.060615 6.605015 4.668863 3.130891 45 H 4.405094 8.662542 12.625260 6.918099 7.888003 46 H 4.927899 7.580143 10.212199 4.181314 6.528126 47 H 6.756032 10.860231 14.509688 8.450817 9.721807 48 H 7.127419 10.038254 12.483529 6.420735 8.672127 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124447 2.269326 0.000000 9 N 7.620501 11.150715 13.294472 0.000000 10 C 3.259497 2.981921 4.402377 10.471596 0.000000 11 C 2.489872 4.477512 5.836067 10.058207 1.558274 12 C 3.661133 2.431635 3.608392 10.608031 1.545998 13 C 4.680479 3.328893 4.134670 11.886331 1.529508 14 C 2.976517 5.407385 6.876411 10.042853 2.541831 15 C 1.301373 4.945008 6.490278 8.878673 2.539491 16 C 5.548803 4.139009 4.253936 12.994069 2.566546 17 C 5.484110 3.630548 4.466825 12.256785 2.548535 18 C 1.377969 6.117311 7.905875 6.863434 4.428303 19 C 6.873064 5.025244 4.696802 14.280635 3.858757 20 C 6.819291 4.602878 4.891288 13.600071 3.841601 21 C 6.176887 2.211265 1.325361 12.733717 3.512910 22 C 2.318863 6.444827 7.936643 7.765003 4.747939 23 C 7.395707 5.194965 4.979742 14.531216 4.325187 24 C 2.452673 6.938032 8.890094 5.399676 5.567374 25 C 6.593856 1.327926 1.355638 12.342821 4.069000 26 C 3.742647 7.995567 9.862894 4.835582 6.807052 27 C 2.837417 6.982951 9.105787 4.835988 5.722003 28 C 4.879061 8.940507 10.898927 3.515377 7.935262 29 C 4.221915 8.043577 10.216122 3.514539 7.022452 30 C 5.079070 8.969631 11.069244 2.592850 8.037409 31 C 6.469227 10.142974 12.272903 1.169486 9.363198 32 H 3.324357 4.945879 5.916933 10.938191 2.137576 33 H 3.112012 2.718725 4.223350 9.656088 2.161797 34 H 4.066324 3.309062 3.924198 11.200564 2.202361 35 H 2.751991 5.345819 7.080521 9.272644 2.816349 36 H 4.023609 5.499760 6.754229 11.014816 2.759720 37 H 3.183607 6.416949 7.837737 10.016601 3.494623 38 H 3.848339 2.036588 4.123367 9.901219 1.933705 39 H 5.242439 3.559257 4.831607 11.546895 2.716102 40 H 7.614825 5.836103 5.196212 15.125959 4.720013 41 H 7.550377 5.200728 5.515727 13.995687 4.713456 42 H 6.480138 3.238616 2.156069 13.285750 3.897731 43 H 3.361918 7.264590 8.658162 7.724250 5.755641 44 H 7.321687 2.102268 2.148509 12.603527 4.910072 45 H 4.100908 8.245322 9.945358 5.638849 7.038495 46 H 2.460985 6.382480 8.544503 5.654583 5.007835 47 H 5.844810 9.812814 11.704368 3.497455 8.886347 48 H 4.853801 8.323765 10.556295 3.495657 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525415 2.527064 0.000000 14 C 1.524864 3.897441 3.047507 0.000000 15 C 1.501455 2.900260 3.863553 2.487711 0.000000 16 C 3.175609 3.077189 1.395154 3.821310 4.502868 17 C 3.561606 3.647797 1.396624 3.591142 4.895289 18 C 3.667848 4.464951 5.896765 4.266632 2.218641 19 C 4.455984 4.380389 2.452258 4.841952 5.842268 20 C 4.741291 4.805429 2.441101 4.652791 6.155473 21 C 4.798611 2.532093 3.406090 5.983019 5.409961 22 C 3.907409 4.485051 6.150225 4.791928 2.435339 23 C 5.077792 5.074172 2.795749 5.164437 6.528236 24 C 4.932409 5.641171 7.049925 5.295414 3.580009 25 C 5.598181 3.472816 4.017817 6.504775 6.180370 26 C 6.160012 6.687513 8.310158 6.611640 4.721868 27 C 5.226982 6.045385 7.131859 5.283638 4.131722 28 C 7.355651 7.865355 9.434783 7.671963 5.972252 29 C 6.590683 7.325258 8.410632 6.556540 5.515957 30 C 7.549288 8.154105 9.488082 7.656159 6.312958 31 C 8.920727 9.492054 10.793572 8.952333 7.719233 32 H 1.095866 2.801216 2.645486 2.150926 2.110004 33 H 2.852204 1.093744 3.456577 4.186442 2.642704 34 H 2.733413 1.090666 2.894074 4.204485 3.055475 35 H 2.162027 4.182675 3.502295 1.090985 2.748466 36 H 2.167797 4.228212 2.671726 1.092983 3.441516 37 H 2.163287 4.700649 3.999847 1.092162 2.728970 38 H 3.222188 2.433826 2.692329 3.769045 3.741894 39 H 3.743873 3.893912 2.131656 3.593836 4.909432 40 H 5.173053 5.056530 3.427959 5.629377 6.493615 41 H 5.621465 5.718228 3.426277 5.354359 7.007171 42 H 4.941331 2.866130 3.708838 6.203388 5.552115 43 H 4.942723 5.336831 7.144100 5.843059 3.495853 44 H 6.458150 4.456002 4.812998 7.234614 7.034384 45 H 6.337562 6.752527 8.532623 6.954115 4.842866 46 H 4.582060 5.547076 6.332714 4.472203 3.733281 47 H 8.292692 8.715496 10.397222 8.667807 6.866085 48 H 7.060795 7.836946 8.700508 6.854957 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656482 6.785491 0.000000 19 C 1.385038 2.785720 8.014891 0.000000 20 C 2.757816 1.391141 8.125631 2.427375 0.000000 21 C 3.402016 4.127200 6.924781 4.114040 4.741362 22 C 6.649336 7.239751 1.376702 8.010675 8.519336 23 C 2.366290 2.385804 8.641019 1.387356 1.386600 24 C 7.941557 7.779524 1.463881 9.287582 9.147625 25 C 4.567083 4.128315 7.414526 5.156517 4.759780 26 C 9.123889 9.107484 2.503364 10.490133 10.477724 27 C 8.196402 7.623434 2.482276 9.482938 8.981710 28 C 10.335980 10.121277 3.772450 11.691445 11.500173 29 C 9.523745 8.803023 3.759300 10.792928 10.149095 30 C 10.524712 9.993348 4.270605 11.838312 11.359640 31 C 11.873838 11.218363 5.693957 13.172008 12.572916 32 H 2.772111 3.860978 4.307461 4.003763 4.835081 33 H 4.134290 4.466971 3.699406 5.457705 5.719022 34 H 2.952268 4.199397 4.726594 4.237198 5.201657 35 H 4.538174 3.777509 4.084391 5.554504 4.933070 36 H 3.348061 2.966882 5.334113 4.131634 3.813360 37 H 4.555460 4.597595 4.284932 5.519842 5.550942 38 H 3.973740 2.853457 4.934859 5.020763 4.165554 39 H 3.352944 1.084761 6.559283 3.870444 2.148384 40 H 2.153579 3.868418 8.680553 1.082753 3.412936 41 H 3.841394 2.165388 8.883611 3.402234 1.083672 42 H 3.307938 4.620632 7.161731 3.951026 5.121175 43 H 7.562478 8.271601 2.221458 8.915666 9.539873 44 H 5.448412 4.657952 8.147846 5.913274 5.173144 45 H 9.206909 9.459481 2.733620 10.582632 10.810530 46 H 7.469888 6.706744 2.674710 8.704233 8.043527 47 H 11.248030 11.131857 4.647538 12.615374 12.512421 48 H 9.895484 8.926669 4.628922 11.105409 10.232218 21 22 23 24 25 21 C 0.000000 22 C 6.830581 0.000000 23 C 4.712855 8.830673 0.000000 24 C 8.028243 2.531823 9.800392 0.000000 25 C 2.088000 7.664104 5.218692 8.241809 0.000000 26 C 8.987390 3.009908 11.079734 1.404592 9.261171 27 C 8.382002 3.777855 9.803220 1.404061 8.287377 28 C 10.112872 4.392607 12.197019 2.426395 10.192235 29 C 9.577006 4.954259 11.044817 2.426735 9.312303 30 C 10.389577 5.209923 12.190061 2.806827 10.223144 31 C 11.663341 6.608853 13.463958 4.230190 11.362460 32 H 4.769398 4.220708 4.865100 5.680621 5.927782 33 H 3.261430 3.777013 6.106454 4.772141 3.893296 34 H 2.650069 4.434953 5.188844 6.037253 4.135308 35 H 6.311266 4.899288 5.689000 4.866666 6.504407 36 H 5.949601 5.809704 4.298712 6.363651 6.447127 37 H 6.865295 4.714259 5.933471 5.295561 7.529800 38 H 3.739998 5.586800 5.063548 5.680812 3.226420 39 H 4.611250 7.203516 3.373359 7.386077 4.187767 40 H 4.581680 8.530111 2.162898 10.014565 5.867300 41 H 5.565418 9.384186 2.144949 9.807403 5.254233 42 H 1.081384 6.873337 4.810233 8.373902 3.149074 43 H 7.545062 1.080708 9.798827 2.938033 8.440593 44 H 3.132561 8.506059 5.763913 8.849472 1.081012 45 H 8.994430 2.702631 11.292890 2.164335 9.474926 46 H 7.863992 4.051314 8.925881 2.148174 7.685895 47 H 10.907818 5.048990 13.172313 3.409716 11.036833 48 H 10.013953 5.899611 11.226283 3.410420 9.559584 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714569 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747129 5.236427 6.894895 6.474086 7.219177 34 H 6.980385 6.633223 8.245190 7.952939 8.684991 35 H 6.244663 4.596282 7.172957 5.787398 6.985012 36 H 7.692282 6.284692 8.739563 7.524157 8.673875 37 H 6.527687 5.374735 7.590533 6.620418 7.638528 38 H 6.927980 5.495556 7.831692 6.592101 7.692074 39 H 8.742175 7.056912 9.650074 8.146696 9.392414 40 H 11.161029 10.312165 12.409029 11.648304 12.641437 41 H 11.164577 9.507692 12.113053 10.597546 11.862575 42 H 9.276330 8.867378 10.476952 10.115795 10.868925 43 H 2.893404 4.318031 4.226382 5.310355 5.280405 44 H 9.868013 8.764090 10.700663 9.687230 10.624399 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545542 3.311542 0.000000 34 H 10.061049 2.564664 1.776593 0.000000 35 H 8.218608 3.060424 4.287392 4.715405 0.000000 36 H 9.943669 2.496182 4.740828 4.513137 1.773178 37 H 8.929381 2.486992 4.911971 4.842245 1.770632 38 H 8.879210 4.030806 2.561801 3.493655 3.465202 39 H 10.550883 4.311734 4.500790 4.652721 3.455645 40 H 14.000544 4.536934 6.138550 4.707837 6.437711 41 H 13.013067 5.810682 6.567380 6.204394 5.485218 42 H 12.186652 4.674157 3.656049 2.544609 6.692914 43 H 6.607809 5.157018 4.584901 5.189829 5.964424 44 H 11.681134 6.870124 4.781375 5.187312 7.118396 45 H 4.579987 6.829764 5.822090 6.887207 6.744222 46 H 4.593753 5.574949 4.866223 6.221976 3.671386 47 H 2.674452 8.946576 7.720608 9.031735 8.214092 48 H 2.673212 8.048942 7.045411 8.554814 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968905 4.805211 0.000000 39 H 3.118978 4.648936 2.380628 0.000000 40 H 4.945180 6.183517 5.997528 4.953115 0.000000 41 H 4.480437 6.246399 4.717390 2.499240 4.300345 42 H 6.157381 6.977080 4.550423 5.269218 4.181125 43 H 6.856025 5.696155 6.559562 8.254973 9.369467 44 H 7.139962 8.291918 3.748334 4.556111 6.652792 45 H 8.034670 6.818788 7.355965 9.205195 11.167683 46 H 5.409670 4.672192 4.714333 6.089534 9.581557 47 H 9.744994 8.545764 8.813019 10.686497 13.296458 48 H 7.740518 6.970332 6.780021 8.170745 12.014619 41 42 43 44 45 41 H 0.000000 42 H 6.034507 0.000000 43 H 10.423528 7.522340 0.000000 44 H 5.465258 4.165525 9.284425 0.000000 45 H 11.571794 9.171229 2.215394 10.155170 0.000000 46 H 8.520343 8.398040 4.799521 8.139393 4.297821 47 H 13.148061 11.231552 4.669563 11.549713 2.454431 48 H 10.575630 10.628687 6.335642 9.836919 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935761 0.0605622 0.0594180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9100403003 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000001 -0.000001 0.000003 Rot= 1.000000 -0.000001 -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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 932. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2671 1916. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000302 -0.000003913 -0.000001867 2 9 -0.000000238 -0.000003057 -0.000001968 3 9 -0.000000019 0.000001926 -0.000002575 4 8 0.000000184 0.000002081 0.000000631 5 7 -0.000000243 -0.000001407 0.000003552 6 7 -0.000000341 -0.000000238 -0.000001055 7 7 -0.000000849 -0.000000505 0.000004126 8 7 -0.000000219 -0.000001250 0.000005201 9 7 -0.000000034 0.000003178 0.000002459 10 6 -0.000000355 0.000000128 0.000000048 11 6 0.000000218 -0.000000628 -0.000002397 12 6 0.000000181 -0.000001789 0.000001311 13 6 0.000000053 0.000000580 -0.000000986 14 6 0.000000258 0.000001593 -0.000003718 15 6 0.000000227 -0.000001536 -0.000002334 16 6 0.000000328 -0.000000829 -0.000001875 17 6 0.000000358 0.000002594 -0.000000408 18 6 0.000000090 -0.000001262 -0.000000691 19 6 -0.000000309 -0.000000608 -0.000002426 20 6 0.000000409 0.000003123 -0.000001194 21 6 -0.000000170 -0.000003155 0.000002898 22 6 -0.000000436 -0.000004001 -0.000001200 23 6 0.000000579 0.000001574 -0.000001724 24 6 -0.000000156 -0.000000502 -0.000000257 25 6 -0.000000007 0.000000488 0.000005496 26 6 -0.000000070 -0.000001681 0.000000224 27 6 0.000000126 0.000001685 0.000000122 28 6 -0.000000258 -0.000000797 0.000000848 29 6 0.000000211 0.000002681 0.000000928 30 6 0.000000032 0.000001411 0.000001172 31 6 0.000000618 0.000002740 0.000001842 32 1 -0.000000032 -0.000001768 -0.000003146 33 1 -0.000000288 -0.000001991 0.000002012 34 1 -0.000000334 -0.000003447 0.000000508 35 1 0.000000334 0.000002718 -0.000002968 36 1 0.000000333 0.000002101 -0.000004241 37 1 0.000000303 0.000001032 -0.000005316 38 1 0.000000137 0.000001871 0.000002179 39 1 0.000000325 0.000003840 0.000000059 40 1 0.000000018 -0.000001819 -0.000002823 41 1 0.000000440 0.000004735 -0.000000863 42 1 -0.000000582 -0.000004115 0.000002549 43 1 -0.000000371 -0.000005022 -0.000001086 44 1 -0.000000239 0.000001309 0.000006796 45 1 -0.000000329 -0.000003480 0.000000126 46 1 0.000000234 0.000002694 -0.000000204 47 1 -0.000000179 -0.000001732 0.000001265 48 1 0.000000363 0.000004450 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000105 Search for a local minimum. Step number 23 out of a maximum of 270 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 18 19 23 DE= -9.55D-12 DEPred=-1.81D-11 R= 5.29D-01 Trust test= 5.29D-01 RLast= 6.91D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00142 0.00211 0.00378 0.00510 0.00566 Eigenvalues --- 0.00782 0.00985 0.01380 0.01494 0.01547 Eigenvalues --- 0.01675 0.01804 0.01893 0.02029 0.02042 Eigenvalues --- 0.02108 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02352 Eigenvalues --- 0.02462 0.02536 0.02817 0.02894 0.03901 Eigenvalues --- 0.04713 0.04937 0.05125 0.05352 0.05573 Eigenvalues --- 0.05632 0.05672 0.05882 0.06478 0.06956 Eigenvalues --- 0.07599 0.07696 0.08487 0.09271 0.12678 Eigenvalues --- 0.14699 0.15578 0.15771 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16022 Eigenvalues --- 0.16033 0.16074 0.16125 0.16209 0.17036 Eigenvalues --- 0.17728 0.19214 0.19858 0.21083 0.21993 Eigenvalues --- 0.22501 0.22734 0.23263 0.23299 0.24008 Eigenvalues --- 0.24127 0.24376 0.24646 0.24932 0.24969 Eigenvalues --- 0.25107 0.25293 0.26016 0.26343 0.26679 Eigenvalues --- 0.27584 0.28328 0.29024 0.30149 0.30410 Eigenvalues --- 0.32175 0.32630 0.33352 0.33644 0.34394 Eigenvalues --- 0.34415 0.34525 0.34605 0.34864 0.35271 Eigenvalues --- 0.35325 0.35379 0.35421 0.35506 0.35576 Eigenvalues --- 0.35664 0.35816 0.35836 0.36166 0.36244 Eigenvalues --- 0.36894 0.39369 0.41471 0.41986 0.42229 Eigenvalues --- 0.42855 0.42981 0.44656 0.45109 0.46042 Eigenvalues --- 0.46523 0.46662 0.46924 0.47040 0.47532 Eigenvalues --- 0.47954 0.48116 0.48566 0.50573 0.50882 Eigenvalues --- 0.52120 0.52925 0.54515 0.55572 0.59566 Eigenvalues --- 0.62746 0.64649 1.22390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.64423060D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41968384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76634 -0.00000 0.00000 0.00000 0.00000 2.76634 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92866 -0.00000 0.00000 0.00000 0.00000 1.92866 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92987 0.00000 0.00000 -0.00000 -0.00000 1.92987 A19 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 -0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11281 -0.00000 0.00000 -0.00000 -0.00000 2.11281 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00801 -0.00000 0.00000 -0.00001 -0.00001 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00001 -0.00001 -3.12954 D3 -0.00649 0.00000 0.00000 0.00001 0.00001 -0.00648 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87966 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00423 0.00000 0.00000 0.00001 0.00001 3.00424 D9 0.01589 0.00000 0.00000 0.00001 0.00001 0.01590 D10 -1.03730 0.00000 0.00000 0.00001 0.00001 -1.03729 D11 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-0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.284858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761850 -1.456128 2.590362 2 9 0 -3.561524 -1.046523 1.719351 3 9 0 -6.948013 -0.992604 -1.521190 4 8 0 -0.807822 0.398008 -1.195053 5 7 0 -2.256615 1.996817 0.866786 6 7 0 1.600755 -1.023360 0.196160 7 7 0 -2.030575 2.790641 -0.215513 8 7 0 -3.938128 3.410158 0.846222 9 7 0 8.794182 0.587658 -1.735484 10 6 0 -1.523820 -0.145858 -0.106052 11 6 0 -0.842256 -1.501083 0.250398 12 6 0 -1.427897 0.829461 1.089631 13 6 0 -2.985936 -0.386798 -0.484941 14 6 0 -0.760024 -2.410831 -0.970588 15 6 0 0.517311 -1.309244 0.857970 16 6 0 -3.939313 -0.823863 0.435113 17 6 0 -3.439431 -0.163464 -1.786871 18 6 0 2.690143 -0.895103 1.030175 19 6 0 -5.271899 -1.034650 0.121880 20 6 0 -4.766148 -0.362330 -2.155037 21 6 0 -3.399762 2.371820 1.469599 22 6 0 2.418083 -1.093432 2.365075 23 6 0 -5.660638 -0.795961 -1.188336 24 6 0 3.998370 -0.576514 0.455725 25 6 0 -3.068364 3.618012 -0.172632 26 6 0 5.138306 -0.426780 1.262573 27 6 0 4.131798 -0.414469 -0.932557 28 6 0 6.369625 -0.127921 0.707333 29 6 0 5.358768 -0.115610 -1.500274 30 6 0 6.490894 0.030164 -0.683374 31 6 0 7.755396 0.336492 -1.260575 32 1 0 -1.480974 -1.970038 1.007394 33 1 0 -0.387945 1.150017 1.199267 34 1 0 -1.754794 0.369085 2.022768 35 1 0 -0.119988 -1.965657 -1.733754 36 1 0 -1.752110 -2.572888 -1.399675 37 1 0 -0.343200 -3.381902 -0.694734 38 1 0 -1.067574 1.334185 -1.263862 39 1 0 -2.718127 0.170982 -2.524823 40 1 0 -5.976015 -1.369680 0.873098 41 1 0 -5.106313 -0.186784 -3.168850 42 1 0 -3.783317 1.870601 2.347697 43 1 0 3.092258 -1.057002 3.208930 44 1 0 -3.189127 4.403484 -0.905461 45 1 0 5.064247 -0.544471 2.339133 46 1 0 3.253499 -0.527613 -1.558581 47 1 0 7.242988 -0.014883 1.340707 48 1 0 5.450775 0.006680 -2.574352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429221 0.000000 3 F 8.749954 4.687464 0.000000 4 O 4.497895 4.261842 6.304135 0.000000 5 N 4.899457 3.419295 6.053783 2.984355 0.000000 6 N 2.573568 5.382357 8.719614 3.123620 4.944745 7 N 5.805654 4.561944 6.340263 2.859951 1.361111 8 N 6.986598 4.556994 5.835097 4.799861 2.196689 9 N 9.349244 12.933287 15.822764 9.619070 11.440177 10 C 3.769847 2.880197 5.669344 1.412220 2.464642 11 C 2.837359 3.123918 6.377879 2.386852 3.823042 12 C 3.503014 2.910022 6.372440 2.406331 1.448845 13 C 4.964560 2.371802 4.139911 2.421644 2.835612 14 C 3.988474 4.116492 6.372263 2.818199 5.004307 15 C 1.755722 4.177068 7.841666 2.980870 4.315644 16 C 5.210162 1.357044 3.592753 3.735860 3.312710 17 C 6.203379 3.617775 3.614998 2.755152 3.620464 18 C 2.543079 6.291362 9.970608 4.342757 5.732392 19 C 6.532777 2.340393 2.347510 4.869785 4.340117 20 C 7.367087 4.114623 2.357868 4.143432 4.582002 21 C 5.764400 3.431270 5.731863 4.208855 1.345658 22 C 1.710383 6.014554 10.140856 5.030444 5.800630 23 C 7.480824 3.594956 1.344170 4.997543 4.859065 24 C 3.975608 7.679170 11.131245 5.174383 6.776123 25 C 6.931924 5.057736 6.174792 4.064951 2.089880 26 C 4.687851 8.733829 12.415659 6.486651 7.792004 27 C 4.985234 8.162065 11.110488 5.012870 7.061427 28 C 6.062761 10.024756 13.530465 7.443885 8.885491 29 C 6.297773 9.529123 12.338007 6.195466 8.249810 30 C 6.763753 10.391508 13.503785 7.325870 9.098880 31 C 8.182475 11.784116 14.765658 8.563690 10.369316 32 H 2.792874 2.385048 6.102265 3.303264 4.044420 33 H 3.170042 3.894468 7.417965 2.544521 2.078350 34 H 3.160231 2.315229 6.432990 3.354395 2.058551 35 H 4.442436 4.961140 6.900285 2.519965 5.198960 36 H 4.846395 3.915622 5.432262 3.124064 5.125775 37 H 3.965047 4.651818 7.072151 3.841082 5.918625 38 H 5.097812 4.559289 6.329276 0.973978 2.528351 39 H 6.397096 4.495181 4.500350 2.338609 3.879391 40 H 6.953797 2.578826 2.611432 5.840564 5.016700 41 H 8.319561 5.198080 2.599229 4.766013 5.401412 42 H 5.637779 2.992260 5.760341 4.855222 2.130692 43 H 2.443917 6.818487 11.098883 6.059929 6.589528 44 H 7.884545 6.060602 6.605007 4.668867 3.130892 45 H 4.405095 8.662570 12.625265 6.918088 7.888027 46 H 4.927898 7.580148 10.212172 4.181298 6.528131 47 H 6.756033 10.860255 14.509683 8.450804 9.721830 48 H 7.127419 10.038260 12.483496 6.420720 8.672136 6 7 8 9 10 6 N 0.000000 7 N 5.282294 0.000000 8 N 7.124456 2.269326 0.000000 9 N 7.620500 11.150731 13.294489 0.000000 10 C 3.259495 2.981914 4.402381 10.471593 0.000000 11 C 2.489872 4.477507 5.836070 10.058206 1.558275 12 C 3.661143 2.431635 3.608393 10.608046 1.545998 13 C 4.680475 3.328878 4.134675 11.886320 1.529507 14 C 2.976517 5.407379 6.876413 10.042851 2.541831 15 C 1.301373 4.945012 6.490287 8.878673 2.539492 16 C 5.548806 4.138990 4.253933 12.994067 2.566546 17 C 5.484096 3.630534 4.466839 12.256758 2.548534 18 C 1.377969 6.117322 7.905890 6.863435 4.428303 19 C 6.873064 5.025223 4.696801 14.280627 3.858756 20 C 6.819277 4.602862 4.891302 13.600039 3.841600 21 C 6.176897 2.211264 1.325361 12.733737 3.512911 22 C 2.318863 6.444844 7.936665 7.765004 4.747943 23 C 7.395699 5.194946 4.979749 14.531194 4.325187 24 C 2.452673 6.938045 8.890109 5.399676 5.567373 25 C 6.593862 1.327926 1.355638 12.342835 4.069001 26 C 3.742648 7.995586 9.862915 4.835583 6.807053 27 C 2.837416 6.982960 9.105797 4.835988 5.721999 28 C 4.879060 8.940526 10.898948 3.515378 7.935262 29 C 4.221914 8.043587 10.216132 3.514539 7.022448 30 C 5.079070 8.969646 11.069260 2.592850 8.037407 31 C 6.469226 10.142990 12.272919 1.169486 9.363196 32 H 3.324357 4.945871 5.916933 10.938191 2.137576 33 H 3.112028 2.718728 4.223349 9.656111 2.161797 34 H 4.066338 3.309062 3.924199 11.200586 2.202361 35 H 2.751990 5.345818 7.080526 9.272640 2.816349 36 H 4.023609 5.499748 6.754226 11.014813 2.759719 37 H 3.183610 6.416945 7.837738 10.016602 3.494623 38 H 3.848332 2.036583 4.123372 9.901210 1.933704 39 H 5.242417 3.559249 4.831625 11.546858 2.716101 40 H 7.614829 5.836081 5.196206 15.125958 4.720013 41 H 7.550358 5.200714 5.515746 13.995644 4.713455 42 H 6.480150 3.238615 2.156069 13.285774 3.897733 43 H 3.361918 7.264611 8.658188 7.724252 5.755646 44 H 7.321692 2.102268 2.148509 12.603538 4.910073 45 H 4.100908 8.245344 9.945382 5.638850 7.038498 46 H 2.460984 6.382482 8.544507 5.654582 5.007829 47 H 5.844810 9.812836 11.704391 3.497457 8.886348 48 H 4.853801 8.323771 10.556301 3.495655 7.400050 11 12 13 14 15 11 C 0.000000 12 C 2.545334 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897442 3.047498 0.000000 15 C 1.501455 2.900269 3.863555 2.487710 0.000000 16 C 3.175611 3.077188 1.395153 3.821300 4.502877 17 C 3.561602 3.647799 1.396624 3.591127 4.895284 18 C 3.667848 4.464965 5.896764 4.266631 2.218641 19 C 4.455986 4.380389 2.452258 4.841938 5.842275 20 C 4.741287 4.805430 2.441101 4.652773 6.155469 21 C 4.798611 2.532093 3.406090 5.983016 5.409971 22 C 3.907409 4.485068 6.150231 4.791926 2.435339 23 C 5.077791 5.074173 2.795749 5.164420 6.528237 24 C 4.932408 5.641186 7.049920 5.295414 3.580009 25 C 5.598182 3.472817 4.017815 6.504776 6.180377 26 C 6.160012 6.687531 8.310157 6.611639 4.721868 27 C 5.226981 6.045396 7.131849 5.283638 4.131721 28 C 7.355650 7.865372 9.434779 7.671962 5.972252 29 C 6.590682 7.325271 8.410620 6.556540 5.515956 30 C 7.549287 8.154120 9.488073 7.656158 6.312958 31 C 8.920726 9.492069 10.793562 8.952333 7.719233 32 H 1.095866 2.801210 2.645492 2.150925 2.110005 33 H 2.852207 1.093744 3.456576 4.186449 2.642714 34 H 2.733413 1.090666 2.894076 4.204483 3.055487 35 H 2.162027 4.182681 3.502283 1.090985 2.748465 36 H 2.167797 4.228208 2.671714 1.092983 3.441516 37 H 2.163287 4.700650 3.999839 1.092162 2.728971 38 H 3.222188 2.433826 2.692325 3.769050 3.741891 39 H 3.743867 3.893914 2.131656 3.593824 4.909421 40 H 5.173056 5.056529 3.427959 5.629364 6.493625 41 H 5.621460 5.718230 3.426277 5.354340 7.007163 42 H 4.941331 2.866130 3.708841 6.203383 5.552125 43 H 4.942723 5.336850 7.144109 5.843055 3.495853 44 H 6.458152 4.456003 4.812996 7.234616 7.034389 45 H 6.337563 6.752546 8.532626 6.954113 4.842866 46 H 4.582058 5.547084 6.332699 4.472205 3.733281 47 H 8.292691 8.715515 10.397220 8.667806 6.866086 48 H 7.060794 7.836956 8.700492 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656490 6.785479 0.000000 19 C 1.385039 2.785720 8.014898 0.000000 20 C 2.757816 1.391141 8.125620 2.427375 0.000000 21 C 3.402009 4.127207 6.924798 4.114035 4.741369 22 C 6.649353 7.239749 1.376702 8.010693 8.519337 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941563 7.779507 1.463882 9.287584 9.147608 25 C 4.567073 4.128319 7.414538 5.156507 4.759782 26 C 9.123899 9.107470 2.503364 10.490140 10.477711 27 C 8.196399 7.623409 2.482276 9.482931 8.981682 28 C 10.335987 10.121259 3.772450 11.691449 11.500154 29 C 9.523741 8.802995 3.759300 10.792918 10.149064 30 C 10.524713 9.993325 4.270606 11.838308 11.359614 31 C 11.873837 11.218338 5.693958 13.172002 12.572887 32 H 2.772121 3.860983 4.307461 4.003773 4.835087 33 H 4.134289 4.466970 3.699424 5.457705 5.719022 34 H 2.952270 4.199401 4.726614 4.237202 5.201662 35 H 4.538162 3.777489 4.084389 5.554487 4.933045 36 H 3.348043 2.966867 5.334112 4.131612 3.813340 37 H 4.555452 4.597581 4.284933 5.519830 5.550925 38 H 3.973735 2.853453 4.934853 5.020758 4.165550 39 H 3.352944 1.084761 6.559263 3.870444 2.148384 40 H 2.153579 3.868417 8.680565 1.082753 3.412936 41 H 3.841394 2.165388 8.883595 3.402234 1.083672 42 H 3.307937 4.620642 7.161750 3.951028 5.121187 43 H 7.562499 8.271601 2.221458 8.915688 9.539877 44 H 5.448401 4.657955 8.147855 5.913262 5.173144 45 H 9.206924 9.459472 2.733621 10.582646 10.810523 46 H 7.469881 6.706715 2.674710 8.704219 8.043495 47 H 11.248040 11.131841 4.647538 12.615381 12.512405 48 H 9.895476 8.926636 4.628922 11.105394 10.232180 21 22 23 24 25 21 C 0.000000 22 C 6.830605 0.000000 23 C 4.712857 8.830683 0.000000 24 C 8.028261 2.531824 9.800384 0.000000 25 C 2.087999 7.664122 5.218687 8.241821 0.000000 26 C 8.987415 3.009908 11.079731 1.404592 9.261188 27 C 8.382014 3.777855 9.803202 1.404061 8.287384 28 C 10.112896 4.392608 12.197011 2.426395 10.192252 29 C 9.577019 4.954259 11.044795 2.426736 9.312310 30 C 10.389596 5.209923 12.190045 2.806827 10.223156 31 C 11.663360 6.608853 13.463939 4.230191 11.362473 32 H 4.769394 4.220708 4.865109 5.680621 5.927780 33 H 3.261429 3.777031 6.106454 4.772162 3.893296 34 H 2.650069 4.434977 5.188848 6.037274 4.135309 35 H 6.311267 4.899284 5.688978 4.866663 6.504413 36 H 5.949591 5.809703 4.298689 6.363650 6.447123 37 H 6.865291 4.714256 5.933455 5.295563 7.529801 38 H 3.739999 5.586798 5.063543 5.680805 3.226424 39 H 4.611260 7.203505 3.373359 7.386051 4.187777 40 H 4.581672 8.530134 2.162898 10.014573 5.867287 41 H 5.565427 9.384182 2.144949 9.807379 5.254239 42 H 1.081384 6.873365 4.810241 8.373922 3.149073 43 H 7.545092 1.080708 9.798841 2.938034 8.440615 44 H 3.132560 8.506074 5.763906 8.849481 1.081012 45 H 8.994459 2.702632 11.292894 2.164335 9.474946 46 H 7.863998 4.051314 8.925857 2.148174 7.685897 47 H 10.907845 5.048991 13.172308 3.409716 11.036852 48 H 10.013962 5.899611 11.226254 3.410420 9.559588 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428068 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801590 6.138926 8.069407 7.517271 8.391077 33 H 5.747151 5.236446 6.894917 6.474106 7.219199 34 H 6.980409 6.633239 8.245214 7.952956 8.685012 35 H 6.244660 4.596280 7.172953 5.787396 6.985010 36 H 7.692280 6.284692 8.739561 7.524156 8.673873 37 H 6.527687 5.374740 7.590534 6.620423 7.638531 38 H 6.927974 5.495546 7.831685 6.592091 7.692065 39 H 8.742152 7.056878 9.650047 8.146659 9.392381 40 H 11.161043 10.312163 12.409040 11.648300 12.641439 41 H 11.164556 9.507657 12.113026 10.597505 11.862540 42 H 9.276357 8.867392 10.476980 10.115810 10.868946 43 H 2.893405 4.318032 4.226383 5.310356 5.280406 44 H 9.868027 8.764095 10.700676 9.687235 10.624408 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545564 3.311537 0.000000 34 H 10.061070 2.564656 1.776593 0.000000 35 H 8.218605 3.060424 4.287405 4.715408 0.000000 36 H 9.943668 2.496182 4.740830 4.513129 1.773178 37 H 8.929384 2.486992 4.911979 4.842243 1.770632 38 H 8.879201 4.030806 2.561800 3.493655 3.465209 39 H 10.550848 4.311737 4.500789 4.652724 3.455624 40 H 14.000545 4.536945 6.138550 4.707840 6.437695 41 H 13.013028 5.810688 6.567380 6.204399 5.485191 42 H 12.186674 4.674153 3.656047 2.544609 6.692913 43 H 6.607811 5.157018 4.584920 5.189856 5.964419 44 H 11.681144 6.870123 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822112 6.887234 6.744218 46 H 4.593753 5.574948 4.866239 6.221987 3.671386 47 H 2.674452 8.946577 7.720630 9.031761 8.214088 48 H 2.673213 8.048942 7.045430 8.554828 5.969098 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968911 4.805216 0.000000 39 H 3.118969 4.648924 2.380627 0.000000 40 H 4.945157 6.183505 5.997523 4.953114 0.000000 41 H 4.480418 6.246381 4.717387 2.499240 4.300345 42 H 6.157368 6.977075 4.550424 5.269230 4.181123 43 H 6.856023 5.696149 6.559561 8.254964 9.369496 44 H 7.139960 8.291920 3.748338 4.556122 6.652777 45 H 8.034668 6.818787 7.355960 9.205177 11.167705 46 H 5.409669 4.672199 4.714321 6.089497 9.581548 47 H 9.744992 8.545764 8.813013 10.686471 13.296472 48 H 7.740517 6.970338 6.780010 8.170704 12.014609 41 42 43 44 45 41 H 0.000000 42 H 6.034521 0.000000 43 H 10.423527 7.522373 0.000000 44 H 5.465263 4.165525 9.284444 0.000000 45 H 11.571781 9.171261 2.215395 10.155187 0.000000 46 H 8.520304 8.398048 4.799521 8.139393 4.297821 47 H 13.148037 11.231583 4.669564 11.549730 2.454430 48 H 10.575583 10.628698 6.335643 9.836920 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935751 0.0605621 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9099476472 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 0.000001 -0.000003 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2634 201. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000210 -0.000004669 -0.000001917 2 9 -0.000000208 -0.000003012 -0.000002056 3 9 0.000000069 0.000001961 -0.000002530 4 8 0.000000388 0.000001785 0.000000463 5 7 -0.000001188 -0.000001904 0.000002858 6 7 -0.000000228 -0.000000432 -0.000000858 7 7 0.000000155 0.000001072 0.000004825 8 7 -0.000000301 -0.000001888 0.000004950 9 7 0.000000081 0.000003352 0.000002503 10 6 -0.000000046 -0.000000016 -0.000000137 11 6 0.000000096 -0.000000408 -0.000002385 12 6 -0.000000050 -0.000002205 0.000001120 13 6 0.000000023 0.000000498 -0.000000745 14 6 0.000000318 0.000001463 -0.000003734 15 6 0.000000007 -0.000000779 -0.000002340 16 6 0.000000107 -0.000001041 -0.000001686 17 6 0.000000172 0.000002656 -0.000000758 18 6 0.000000241 -0.000001785 -0.000000885 19 6 -0.000000283 -0.000000556 -0.000002521 20 6 0.000000269 0.000003081 -0.000001111 21 6 0.000000272 -0.000002276 0.000004151 22 6 -0.000000518 -0.000003246 -0.000001232 23 6 0.000000595 0.000001521 -0.000001690 24 6 -0.000000106 -0.000000612 -0.000000157 25 6 -0.000000235 -0.000000176 0.000004935 26 6 -0.000000224 -0.000001704 0.000000142 27 6 0.000000160 0.000001701 0.000000210 28 6 -0.000000273 -0.000000792 0.000000864 29 6 0.000000250 0.000002742 0.000000920 30 6 0.000000072 0.000001528 0.000001196 31 6 0.000000371 0.000002405 0.000001742 32 1 -0.000000135 -0.000001769 -0.000003155 33 1 -0.000000279 -0.000001912 0.000002006 34 1 -0.000000391 -0.000003393 0.000000541 35 1 0.000000359 0.000002755 -0.000003026 36 1 0.000000384 0.000002065 -0.000004214 37 1 0.000000340 0.000001037 -0.000005349 38 1 0.000000066 0.000001961 0.000002154 39 1 0.000000365 0.000003846 0.000000068 40 1 0.000000035 -0.000001807 -0.000002861 41 1 0.000000464 0.000004737 -0.000000851 42 1 -0.000000556 -0.000004071 0.000002647 43 1 -0.000000355 -0.000004903 -0.000001038 44 1 -0.000000204 0.000001249 0.000006769 45 1 -0.000000337 -0.000003468 0.000000120 46 1 0.000000262 0.000002680 -0.000000199 47 1 -0.000000166 -0.000001720 0.000001268 48 1 0.000000372 0.000004450 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000002042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000665 RMS 0.000000115 Search for a local minimum. Step number 24 out of a maximum of 270 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 18 19 24 DE= -4.09D-12 DEPred=-2.28D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 6.16D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00208 0.00386 0.00524 0.00552 Eigenvalues --- 0.00761 0.00984 0.01384 0.01489 0.01534 Eigenvalues --- 0.01672 0.01804 0.01896 0.02029 0.02042 Eigenvalues --- 0.02106 0.02119 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02366 Eigenvalues --- 0.02462 0.02522 0.02816 0.03196 0.03902 Eigenvalues --- 0.04547 0.04936 0.05124 0.05370 0.05624 Eigenvalues --- 0.05668 0.05692 0.05890 0.06504 0.06960 Eigenvalues --- 0.07618 0.07699 0.08477 0.09289 0.12716 Eigenvalues --- 0.14678 0.15581 0.15774 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16022 Eigenvalues --- 0.16034 0.16066 0.16127 0.16226 0.17028 Eigenvalues --- 0.17742 0.19204 0.19810 0.21084 0.22012 Eigenvalues --- 0.22525 0.22752 0.23155 0.23346 0.23984 Eigenvalues --- 0.24190 0.24354 0.24643 0.24942 0.24984 Eigenvalues --- 0.25119 0.25278 0.26011 0.26366 0.26689 Eigenvalues --- 0.27612 0.28299 0.28957 0.30203 0.30491 Eigenvalues --- 0.32121 0.32667 0.33351 0.33663 0.34395 Eigenvalues --- 0.34421 0.34525 0.34593 0.34855 0.35260 Eigenvalues --- 0.35323 0.35378 0.35422 0.35509 0.35573 Eigenvalues --- 0.35663 0.35818 0.35847 0.36216 0.36259 Eigenvalues --- 0.36828 0.39491 0.41473 0.41965 0.42241 Eigenvalues --- 0.42869 0.43122 0.44662 0.45114 0.46015 Eigenvalues --- 0.46465 0.46647 0.46908 0.47041 0.47506 Eigenvalues --- 0.47953 0.48116 0.48587 0.50543 0.50929 Eigenvalues --- 0.52138 0.52931 0.54486 0.55542 0.59680 Eigenvalues --- 0.62779 0.64821 1.22394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.16054504D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41566911D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 -0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76634 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 -0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.888233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761837 -1.456147 2.590347 2 9 0 -3.561507 -1.046526 1.719356 3 9 0 -6.948034 -0.992603 -1.521145 4 8 0 -0.807833 0.397994 -1.195082 5 7 0 -2.256593 1.996819 0.866773 6 7 0 1.600752 -1.023364 0.196151 7 7 0 -2.030556 2.790644 -0.215526 8 7 0 -3.938096 3.410171 0.846227 9 7 0 8.794186 0.587681 -1.735449 10 6 0 -1.523822 -0.145866 -0.106072 11 6 0 -0.842259 -1.501091 0.250377 12 6 0 -1.427882 0.829456 1.089610 13 6 0 -2.985943 -0.386803 -0.484943 14 6 0 -0.760022 -2.410836 -0.970612 15 6 0 0.517305 -1.309252 0.857954 16 6 0 -3.939310 -0.823866 0.435122 17 6 0 -3.439453 -0.163469 -1.786869 18 6 0 2.690136 -0.895107 1.030172 19 6 0 -5.271900 -1.034651 0.121905 20 6 0 -4.766175 -0.362334 -2.155019 21 6 0 -3.399726 2.371835 1.469604 22 6 0 2.418068 -1.093436 2.365070 23 6 0 -5.660655 -0.795962 -1.188307 24 6 0 3.998365 -0.576513 0.455729 25 6 0 -3.068344 3.618017 -0.172639 26 6 0 5.138294 -0.426772 1.262584 27 6 0 4.131801 -0.414471 -0.932552 28 6 0 6.369616 -0.127908 0.707351 29 6 0 5.358773 -0.115607 -1.500262 30 6 0 6.490893 0.030174 -0.683356 31 6 0 7.755398 0.336507 -1.260549 32 1 0 -1.480979 -1.970049 1.007370 33 1 0 -0.387926 1.150005 1.199235 34 1 0 -1.754772 0.369083 2.022750 35 1 0 -0.119984 -1.965660 -1.733774 36 1 0 -1.752106 -2.572893 -1.399703 37 1 0 -0.343198 -3.381908 -0.694758 38 1 0 -1.067583 1.334172 -1.263891 39 1 0 -2.718157 0.170976 -2.524829 40 1 0 -5.976008 -1.369679 0.873131 41 1 0 -5.106352 -0.186788 -3.168828 42 1 0 -3.783273 1.870622 2.347709 43 1 0 3.092239 -1.057004 3.208928 44 1 0 -3.189111 4.403487 -0.905468 45 1 0 5.064229 -0.544460 2.339144 46 1 0 3.253506 -0.527620 -1.558582 47 1 0 7.242974 -0.014864 1.340730 48 1 0 5.450786 0.006682 -2.574340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429189 0.000000 3 F 8.749934 4.687464 0.000000 4 O 4.497907 4.261843 6.304137 0.000000 5 N 4.899449 3.419304 6.053793 2.984358 0.000000 6 N 2.573568 5.382342 8.719621 3.123630 4.944729 7 N 5.805654 4.561957 6.340283 2.859957 1.361111 8 N 6.986586 4.557008 5.835118 4.799864 2.196688 9 N 9.349244 12.933269 15.822791 9.619082 11.440146 10 C 3.769847 2.880197 5.669345 1.412220 2.464645 11 C 2.837359 3.123914 6.377878 2.386851 3.823043 12 C 3.503008 2.910025 6.372442 2.406332 1.448845 13 C 4.964551 2.371802 4.139912 2.421646 2.835620 14 C 3.988472 4.116501 6.372281 2.818190 5.004310 15 C 1.755722 4.177050 7.841662 2.980878 4.315634 16 C 5.210140 1.357044 3.592753 3.735861 3.312721 17 C 6.203376 3.617775 3.614998 2.755155 3.620471 18 C 2.543079 6.291339 9.970609 4.342770 5.732370 19 C 6.532752 2.340393 2.347510 4.869787 4.340129 20 C 7.367078 4.114623 2.357868 4.143435 4.582011 21 C 5.764384 3.431289 5.731886 4.208861 1.345658 22 C 1.710383 6.014521 10.140843 5.030455 5.800606 23 C 7.480807 3.594956 1.344170 4.997545 4.859075 24 C 3.975608 7.679149 11.131254 5.174396 6.776097 25 C 6.931920 5.057748 6.174810 4.064953 2.089880 26 C 4.687851 8.733801 12.415661 6.486662 7.791971 27 C 4.985234 8.162052 11.110509 5.012883 7.061406 28 C 6.062761 10.024730 13.530472 7.443896 8.885457 29 C 6.297773 9.529110 12.338033 6.195478 8.249787 30 C 6.763753 10.391489 13.503804 7.325882 9.098851 31 C 8.182475 11.784097 14.765681 8.563702 10.369286 32 H 2.792872 2.385040 6.102252 3.303263 4.044426 33 H 3.170044 3.894468 7.417968 2.544523 2.078350 34 H 3.160215 2.315229 6.432989 3.354396 2.058550 35 H 4.442436 4.961149 6.900313 2.519957 5.198959 36 H 4.846393 3.915642 5.432286 3.124051 5.125786 37 H 3.965044 4.651824 7.072167 3.841076 5.918628 38 H 5.097824 4.559292 6.329279 0.973978 2.528354 39 H 6.397102 4.495181 4.500350 2.338612 3.879395 40 H 6.953767 2.578826 2.611432 5.840566 5.016712 41 H 8.319556 5.198080 2.599229 4.766016 5.401420 42 H 5.637755 2.992283 5.760365 4.855228 2.130692 43 H 2.443917 6.818450 11.098865 6.059940 6.589501 44 H 7.884544 6.060612 6.605025 4.668869 3.130892 45 H 4.405094 8.662536 12.625258 6.918098 7.887992 46 H 4.927899 7.580141 10.212200 4.181311 6.528118 47 H 6.756032 10.860225 14.509687 8.450815 9.721794 48 H 7.127419 10.038252 12.483531 6.420731 8.672116 6 7 8 9 10 6 N 0.000000 7 N 5.282285 0.000000 8 N 7.124441 2.269326 0.000000 9 N 7.620501 11.150706 13.294453 0.000000 10 C 3.259494 2.981920 4.402384 10.471592 0.000000 11 C 2.489872 4.477511 5.836072 10.058208 1.558274 12 C 3.661124 2.431636 3.608393 10.608019 1.545998 13 C 4.680478 3.328891 4.134685 11.886329 1.529508 14 C 2.976519 5.407384 6.876422 10.042856 2.541832 15 C 1.301373 4.945008 6.490277 8.878673 2.539491 16 C 5.548801 4.139006 4.253948 12.994066 2.566546 17 C 5.484109 3.630550 4.466848 12.256786 2.548535 18 C 1.377969 6.117309 7.905866 6.863435 4.428302 19 C 6.873062 5.025242 4.696820 14.280634 3.858757 20 C 6.819290 4.602881 4.891317 13.600072 3.841601 21 C 6.176879 2.211264 1.325361 12.733697 3.512917 22 C 2.318863 6.444829 7.936635 7.765004 4.747940 23 C 7.395705 5.194965 4.979768 14.531216 4.325187 24 C 2.452673 6.938027 8.890081 5.399676 5.567371 25 C 6.593851 1.327926 1.355638 12.342808 4.069004 26 C 3.742647 7.995561 9.862877 4.835582 6.807049 27 C 2.837417 6.982946 9.105777 4.835988 5.722000 28 C 4.879060 8.940500 10.898908 3.515378 7.935259 29 C 4.221915 8.043570 10.216109 3.514539 7.022449 30 C 5.079070 8.969624 11.069227 2.592850 8.037406 31 C 6.469227 10.142966 12.272885 1.169486 9.363195 32 H 3.324357 4.945877 5.916938 10.938192 2.137576 33 H 3.112001 2.718728 4.223348 9.656074 2.161797 34 H 4.066315 3.309062 3.924197 11.200552 2.202361 35 H 2.751993 5.345820 7.080532 9.272646 2.816350 36 H 4.023611 5.499758 6.754243 11.014818 2.759720 37 H 3.183612 6.416949 7.837746 10.016609 3.494623 38 H 3.848338 2.036590 4.123374 9.901217 1.933704 39 H 5.242438 3.559261 4.831630 11.546896 2.716102 40 H 7.614823 5.836099 5.196227 15.125957 4.720013 41 H 7.550376 5.200731 5.515759 13.995689 4.713456 42 H 6.480129 3.238615 2.156069 13.285728 3.897740 43 H 3.361918 7.264593 8.658153 7.724251 5.755642 44 H 7.321685 2.102268 2.148509 12.603517 4.910075 45 H 4.100908 8.245316 9.945339 5.638849 7.038492 46 H 2.460985 6.382475 8.544497 5.654583 5.007832 47 H 5.844810 9.812807 11.704346 3.497455 8.886344 48 H 4.853801 8.323757 10.556284 3.495657 7.400053 11 12 13 14 15 11 C 0.000000 12 C 2.545332 0.000000 13 C 2.525414 2.527065 0.000000 14 C 1.524864 3.897440 3.047509 0.000000 15 C 1.501455 2.900257 3.863553 2.487711 0.000000 16 C 3.175609 3.077190 1.395153 3.821313 4.502867 17 C 3.561604 3.647800 1.396624 3.591140 4.895288 18 C 3.667849 4.464944 5.896764 4.266633 2.218641 19 C 4.455984 4.380391 2.452258 4.841954 5.842266 20 C 4.741288 4.805432 2.441101 4.652789 6.155471 21 C 4.798616 2.532094 3.406106 5.983029 5.409959 22 C 3.907409 4.485047 6.150224 4.791928 2.435339 23 C 5.077790 5.074175 2.795749 5.164437 6.528234 24 C 4.932408 5.641162 7.049923 5.295416 3.580009 25 C 5.598184 3.472817 4.017823 6.504781 6.180371 26 C 6.160012 6.687503 8.310156 6.611642 4.721868 27 C 5.226982 6.045375 7.131858 5.283640 4.131722 28 C 7.355651 7.865344 9.434780 7.671965 5.972252 29 C 6.590683 7.325248 8.410631 6.556543 5.515957 30 C 7.549288 8.154094 9.488080 7.656162 6.312958 31 C 8.920727 9.492043 10.793570 8.952337 7.719233 32 H 1.095866 2.801216 2.645484 2.150926 2.110004 33 H 2.852203 1.093744 3.456577 4.186440 2.642700 34 H 2.733412 1.090666 2.894075 4.204485 3.055470 35 H 2.162027 4.182674 3.502298 1.090985 2.748466 36 H 2.167797 4.228212 2.671728 1.092983 3.441516 37 H 2.163287 4.700648 3.999847 1.092162 2.728971 38 H 3.222188 2.433828 2.692326 3.769043 3.741896 39 H 3.743871 3.893915 2.131656 3.593833 4.909431 40 H 5.173053 5.056532 3.427959 5.629379 6.493613 41 H 5.621462 5.718232 3.426277 5.354356 7.007169 42 H 4.941337 2.866131 3.708857 6.203400 5.552111 43 H 4.942723 5.336828 7.144099 5.843058 3.495853 44 H 6.458153 4.456003 4.813003 7.234619 7.034385 45 H 6.337562 6.752517 8.532620 6.954117 4.842866 46 H 4.582060 5.547068 6.332713 4.472205 3.733281 47 H 8.292692 8.715485 10.397219 8.667810 6.866085 48 H 7.060795 7.836936 8.700507 6.854960 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656479 6.785490 0.000000 19 C 1.385039 2.785720 8.014889 0.000000 20 C 2.757816 1.391141 8.125630 2.427375 0.000000 21 C 3.402030 4.127222 6.924770 4.114059 4.741388 22 C 6.649333 7.239751 1.376702 8.010672 8.519335 23 C 2.366290 2.385804 8.641018 1.387356 1.386600 24 C 7.941555 7.779524 1.463881 9.287580 9.147625 25 C 4.567086 4.128328 7.414522 5.156524 4.759795 26 C 9.123885 9.107483 2.503364 10.490130 10.477723 27 C 8.196400 7.623434 2.482276 9.482937 8.981710 28 C 10.335977 10.121276 3.772450 11.691442 11.500172 29 C 9.523744 8.803023 3.759300 10.792927 10.149096 30 C 10.524709 9.993348 4.270606 11.838310 11.359640 31 C 11.873835 11.218364 5.693958 13.172006 12.572917 32 H 2.772110 3.860974 4.307461 4.003761 4.835076 33 H 4.134291 4.466973 3.699397 5.457707 5.719025 34 H 2.952270 4.199400 4.726585 4.237201 5.201660 35 H 4.538178 3.777511 4.084391 5.554508 4.933072 36 H 3.348065 2.966878 5.334114 4.131637 3.813357 37 H 4.555462 4.597592 4.284936 5.519842 5.550938 38 H 3.973738 2.853455 4.934862 5.020761 4.165552 39 H 3.352944 1.084761 6.559284 3.870444 2.148384 40 H 2.153579 3.868418 8.680550 1.082753 3.412936 41 H 3.841394 2.165388 8.883610 3.402234 1.083672 42 H 3.307960 4.620657 7.161716 3.951054 5.121205 43 H 7.562475 8.271602 2.221458 8.915662 9.539872 44 H 5.448413 4.657964 8.147843 5.913278 5.173157 45 H 9.206904 9.459479 2.733620 10.582628 10.810528 46 H 7.469888 6.706745 2.674711 8.704233 8.043528 47 H 11.248026 11.131856 4.647538 12.615371 12.512420 48 H 9.895483 8.926669 4.628922 11.105409 10.232219 21 22 23 24 25 21 C 0.000000 22 C 6.830571 0.000000 23 C 4.712879 8.830671 0.000000 24 C 8.028228 2.531823 9.800391 0.000000 25 C 2.088000 7.664103 5.218704 8.241802 0.000000 26 C 8.987372 3.009908 11.079732 1.404592 9.261160 27 C 8.381990 3.777855 9.803221 1.404061 8.287370 28 C 10.112852 4.392608 12.197017 2.426395 10.192223 29 C 9.576992 4.954259 11.044817 2.426736 9.312294 30 C 10.389560 5.209923 12.190061 2.806827 10.223133 31 C 11.663322 6.608853 13.463958 4.230191 11.362449 32 H 4.769403 4.220707 4.865097 5.680621 5.927784 33 H 3.261427 3.777010 6.106456 4.772129 3.893297 34 H 2.650068 4.434946 5.188847 6.037242 4.135308 35 H 6.311276 4.899286 5.689004 4.866667 6.504415 36 H 5.949615 5.809704 4.298712 6.363653 6.447134 37 H 6.865303 4.714260 5.933469 5.295566 7.529805 38 H 3.740005 5.586806 5.063546 5.680813 3.226426 39 H 4.611270 7.203518 3.373359 7.386077 4.187782 40 H 4.581696 8.530106 2.162898 10.014562 5.867304 41 H 5.565445 9.384185 2.144949 9.807403 5.254252 42 H 1.081384 6.873323 4.810264 8.373884 3.149074 43 H 7.545051 1.080708 9.798825 2.938034 8.440592 44 H 3.132561 8.506059 5.763922 8.849467 1.081012 45 H 8.994410 2.702631 11.292887 2.164335 9.474915 46 H 7.863984 4.051314 8.925882 2.148174 7.685891 47 H 10.907796 5.048990 13.172311 3.409716 11.036819 48 H 10.013941 5.899611 11.226284 3.410420 9.559576 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517272 8.391078 33 H 5.747117 5.236414 6.894881 6.474072 7.219164 34 H 6.980373 6.633213 8.245178 7.952928 8.684979 35 H 6.244664 4.596283 7.172958 5.787400 6.985014 36 H 7.692283 6.284694 8.739565 7.524159 8.673877 37 H 6.527693 5.374741 7.590540 6.620425 7.638536 38 H 6.927980 5.495555 7.831692 6.592099 7.692073 39 H 8.742176 7.056913 9.650075 8.146697 9.392415 40 H 11.161025 10.312164 12.409025 11.648303 12.641434 41 H 11.164577 9.507693 12.113053 10.597547 11.862576 42 H 9.276307 8.867364 10.476929 10.115779 10.868904 43 H 2.893405 4.318032 4.226382 5.310356 5.280405 44 H 9.868006 8.764086 10.700653 9.687224 10.624390 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545528 3.311542 0.000000 34 H 10.061037 2.564663 1.776593 0.000000 35 H 8.218610 3.060424 4.287389 4.715404 0.000000 36 H 9.943672 2.496183 4.740826 4.513138 1.773178 37 H 8.929389 2.486992 4.911969 4.842244 1.770632 38 H 8.879208 4.030806 2.561805 3.493657 3.465202 39 H 10.550885 4.311731 4.500792 4.652723 3.455645 40 H 14.000542 4.536932 6.138551 4.707839 6.437715 41 H 13.013069 5.810677 6.567383 6.204398 5.485219 42 H 12.186630 4.674164 3.656044 2.544608 6.692925 43 H 6.607810 5.157018 4.584900 5.189823 5.964422 44 H 11.681125 6.870126 4.781376 5.187312 7.118403 45 H 4.579987 6.829764 5.822079 6.887195 6.744222 46 H 4.593753 5.574949 4.866211 6.221967 3.671387 47 H 2.674452 8.946576 7.720595 9.031722 8.214093 48 H 2.673213 8.048943 7.045398 8.554803 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968901 4.805211 0.000000 39 H 3.118971 4.648932 2.380627 0.000000 40 H 4.945184 6.183518 5.997526 4.953114 0.000000 41 H 4.480431 6.246394 4.717389 2.499240 4.300345 42 H 6.157398 6.977090 4.550429 5.269240 4.181150 43 H 6.856025 5.696154 6.559569 8.254975 9.369462 44 H 7.139967 8.291923 3.748339 4.556126 6.652794 45 H 8.034671 6.818793 7.355966 9.205195 11.167678 46 H 5.409671 4.672198 4.714331 6.089535 9.581557 47 H 9.744996 8.545771 8.813019 10.686497 13.296453 48 H 7.740519 6.970339 6.780018 8.170746 12.014619 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423528 7.522323 0.000000 44 H 5.465275 4.165525 9.284427 0.000000 45 H 11.571793 9.171204 2.215395 10.155162 0.000000 46 H 8.520345 8.398031 4.799521 8.139391 4.297821 47 H 13.148061 11.231526 4.669563 11.549703 2.454431 48 H 10.575633 10.628673 6.335643 9.836913 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935754 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9097343710 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000001 -0.000001 0.000003 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3060 366. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2284 2044. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000339 -0.000003944 -0.000001795 2 9 -0.000000210 -0.000003053 -0.000001957 3 9 0.000000138 0.000001954 -0.000002521 4 8 0.000000003 0.000002124 0.000000573 5 7 -0.000000037 -0.000001260 0.000003622 6 7 -0.000000237 -0.000000330 -0.000001045 7 7 -0.000000669 -0.000000596 0.000003757 8 7 -0.000000195 -0.000001246 0.000005293 9 7 0.000000063 0.000003170 0.000002411 10 6 -0.000000221 0.000000082 0.000000085 11 6 0.000000174 -0.000000640 -0.000002308 12 6 0.000000033 -0.000001736 0.000001270 13 6 0.000000185 0.000000651 -0.000001002 14 6 0.000000250 0.000001582 -0.000003747 15 6 0.000000304 -0.000001519 -0.000002343 16 6 0.000000119 -0.000000855 -0.000001741 17 6 0.000000343 0.000002634 -0.000000480 18 6 -0.000000028 -0.000001213 -0.000000772 19 6 -0.000000209 -0.000000574 -0.000002457 20 6 0.000000320 0.000003106 -0.000001148 21 6 -0.000000541 -0.000003175 0.000002719 22 6 -0.000000363 -0.000004003 -0.000001226 23 6 0.000000484 0.000001540 -0.000001761 24 6 -0.000000141 -0.000000484 -0.000000244 25 6 -0.000000053 0.000000324 0.000005800 26 6 -0.000000065 -0.000001692 0.000000204 27 6 0.000000111 0.000001695 0.000000143 28 6 -0.000000203 -0.000000796 0.000000838 29 6 0.000000240 0.000002684 0.000000930 30 6 0.000000100 0.000001392 0.000001155 31 6 0.000000357 0.000002744 0.000001976 32 1 -0.000000014 -0.000001801 -0.000003174 33 1 -0.000000295 -0.000001981 0.000001973 34 1 -0.000000348 -0.000003458 0.000000549 35 1 0.000000340 0.000002733 -0.000002966 36 1 0.000000313 0.000002108 -0.000004227 37 1 0.000000299 0.000001051 -0.000005304 38 1 0.000000181 0.000001919 0.000002180 39 1 0.000000376 0.000003856 0.000000038 40 1 0.000000022 -0.000001814 -0.000002853 41 1 0.000000457 0.000004739 -0.000000874 42 1 -0.000000569 -0.000004095 0.000002573 43 1 -0.000000376 -0.000005022 -0.000001088 44 1 -0.000000192 0.000001266 0.000006812 45 1 -0.000000324 -0.000003476 0.000000106 46 1 0.000000254 0.000002692 -0.000000192 47 1 -0.000000202 -0.000001730 0.000001246 48 1 0.000000362 0.000004447 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000781 RMS 0.000000116 Search for a local minimum. Step number 25 out of a maximum of 270 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 18 19 25 DE= -1.27D-11 DEPred=-2.89D-11 R= 4.41D-01 Trust test= 4.41D-01 RLast= 6.50D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00141 0.00212 0.00361 0.00523 0.00548 Eigenvalues --- 0.00782 0.00983 0.01385 0.01494 0.01545 Eigenvalues --- 0.01667 0.01805 0.01897 0.02029 0.02042 Eigenvalues --- 0.02107 0.02119 0.02128 0.02149 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02371 Eigenvalues --- 0.02462 0.02524 0.02833 0.03223 0.03903 Eigenvalues --- 0.04778 0.04945 0.05149 0.05405 0.05627 Eigenvalues --- 0.05670 0.05797 0.05898 0.06522 0.06972 Eigenvalues --- 0.07632 0.07699 0.08486 0.09278 0.12688 Eigenvalues --- 0.14669 0.15561 0.15822 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16023 Eigenvalues --- 0.16034 0.16067 0.16136 0.16235 0.17029 Eigenvalues --- 0.17744 0.19224 0.19836 0.21018 0.22012 Eigenvalues --- 0.22508 0.22798 0.23313 0.23368 0.24038 Eigenvalues --- 0.24132 0.24366 0.24685 0.24943 0.24981 Eigenvalues --- 0.25125 0.25306 0.26044 0.26383 0.26744 Eigenvalues --- 0.27601 0.28448 0.29051 0.30168 0.30416 Eigenvalues --- 0.32078 0.32640 0.33301 0.33709 0.34397 Eigenvalues --- 0.34428 0.34527 0.34586 0.34851 0.35273 Eigenvalues --- 0.35320 0.35377 0.35422 0.35503 0.35568 Eigenvalues --- 0.35662 0.35817 0.35843 0.36206 0.36287 Eigenvalues --- 0.36831 0.39324 0.41476 0.41946 0.42243 Eigenvalues --- 0.42916 0.43088 0.44656 0.45131 0.46011 Eigenvalues --- 0.46416 0.46653 0.46906 0.47041 0.47502 Eigenvalues --- 0.47940 0.48079 0.48617 0.50507 0.50979 Eigenvalues --- 0.52117 0.52924 0.54506 0.55489 0.59523 Eigenvalues --- 0.62830 0.64878 1.22416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.22880919D-11. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40915807D-03 Quartic linear search produced a step of -0.34848. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 -0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 -0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 -0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 -0.00000 0.00000 -0.00000 1.84055 R7 2.57213 0.00000 -0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 -0.00000 0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 -0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 0.00000 2.50942 R13 2.50457 0.00000 -0.00000 0.00000 0.00000 2.50457 R14 2.56179 -0.00000 -0.00000 0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 -0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 -0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 -0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 -0.00000 0.00000 2.83734 R21 2.07089 0.00000 -0.00000 0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 -0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 -0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 -0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 -0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 -0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 -0.00000 -0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 -0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 -0.00000 0.00000 -0.00000 1.95070 A7 1.78024 0.00000 -0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 -0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 -0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A15 1.93831 -0.00000 -0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95789 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 -0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14102 D101 3.13960 -0.00000 -0.00000 -0.00000 -0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D108 -3.13975 0.00000 -0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 -0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 -0.00000 -0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 -0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.360458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761836 -1.456176 2.590341 2 9 0 -3.561499 -1.046523 1.719363 3 9 0 -6.948043 -0.992591 -1.521121 4 8 0 -0.807836 0.397984 -1.195092 5 7 0 -2.256582 1.996817 0.866761 6 7 0 1.600750 -1.023366 0.196150 7 7 0 -2.030546 2.790637 -0.215542 8 7 0 -3.938080 3.410176 0.846214 9 7 0 8.794181 0.587706 -1.735436 10 6 0 -1.523821 -0.145871 -0.106077 11 6 0 -0.842261 -1.501098 0.250371 12 6 0 -1.427873 0.829454 1.089601 13 6 0 -2.985945 -0.386804 -0.484940 14 6 0 -0.760026 -2.410841 -0.970619 15 6 0 0.517304 -1.309264 0.857949 16 6 0 -3.939308 -0.823863 0.435131 17 6 0 -3.439461 -0.163469 -1.786863 18 6 0 2.690134 -0.895116 1.030171 19 6 0 -5.271901 -1.034644 0.121920 20 6 0 -4.766185 -0.362329 -2.155006 21 6 0 -3.399714 2.371838 1.469592 22 6 0 2.418067 -1.093462 2.365067 23 6 0 -5.660661 -0.795954 -1.188290 24 6 0 3.998362 -0.576513 0.455732 25 6 0 -3.068329 3.618016 -0.172653 26 6 0 5.138289 -0.426766 1.262590 27 6 0 4.131800 -0.414469 -0.932549 28 6 0 6.369610 -0.127895 0.707360 29 6 0 5.358772 -0.115598 -1.500256 30 6 0 6.490889 0.030189 -0.683347 31 6 0 7.755394 0.336529 -1.260538 32 1 0 -1.480982 -1.970056 1.007363 33 1 0 -0.387917 1.150001 1.199222 34 1 0 -1.754762 0.369085 2.022744 35 1 0 -0.119984 -1.965667 -1.733779 36 1 0 -1.752110 -2.572892 -1.399712 37 1 0 -0.343208 -3.381915 -0.694766 38 1 0 -1.067581 1.334164 -1.263900 39 1 0 -2.718167 0.170972 -2.524828 40 1 0 -5.976006 -1.369668 0.873151 41 1 0 -5.106366 -0.186783 -3.168814 42 1 0 -3.783262 1.870627 2.347698 43 1 0 3.092238 -1.057040 3.208925 44 1 0 -3.189094 4.403485 -0.905484 45 1 0 5.064222 -0.544453 2.339149 46 1 0 3.253507 -0.527622 -1.558581 47 1 0 7.242966 -0.014846 1.340741 48 1 0 5.450787 0.006692 -2.574334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429181 0.000000 3 F 8.749929 4.687464 0.000000 4 O 4.497920 4.261843 6.304136 0.000000 5 N 4.899463 3.419307 6.053788 2.984354 0.000000 6 N 2.573568 5.382334 8.719622 3.123632 4.944718 7 N 5.805670 4.561959 6.340277 2.859952 1.361111 8 N 6.986599 4.557013 5.835110 4.799860 2.196688 9 N 9.349244 12.933258 15.822796 9.619080 11.440122 10 C 3.769853 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123913 6.377879 2.386852 3.823043 12 C 3.503020 2.910025 6.372440 2.406332 1.448845 13 C 4.964552 2.371802 4.139912 2.421645 2.835616 14 C 3.988469 4.116505 6.372287 2.818186 5.004308 15 C 1.755722 4.177044 7.841662 2.980884 4.315634 16 C 5.210135 1.357044 3.592753 3.735860 3.312719 17 C 6.203378 3.617775 3.614998 2.755153 3.620465 18 C 2.543079 6.291329 9.970609 4.342776 5.732362 19 C 6.532746 2.340393 2.347510 4.869786 4.340126 20 C 7.367078 4.114623 2.357868 4.143433 4.582004 21 C 5.764397 3.431290 5.731874 4.208856 1.345658 22 C 1.710383 6.014511 10.140840 5.030467 5.800611 23 C 7.480803 3.594956 1.344170 4.997544 4.859070 24 C 3.975608 7.679138 11.131255 5.174399 6.776083 25 C 6.931935 5.057753 6.174806 4.064949 2.089880 26 C 4.687851 8.733787 12.415660 6.486664 7.791954 27 C 4.985234 8.162045 11.110515 5.012885 7.061391 28 C 6.062761 10.024716 13.530472 7.443897 8.885437 29 C 6.297773 9.529102 12.338040 6.195478 8.249768 30 C 6.763753 10.391478 13.503808 7.325882 9.098830 31 C 8.182475 11.784086 14.765687 8.563700 10.369263 32 H 2.792871 2.385038 6.102247 3.303263 4.044429 33 H 3.170063 3.894468 7.417966 2.544524 2.078350 34 H 3.160223 2.315229 6.432985 3.354396 2.058551 35 H 4.442432 4.961153 6.900325 2.519955 5.198956 36 H 4.846390 3.915650 5.432293 3.124041 5.125782 37 H 3.965037 4.651825 7.072170 3.841074 5.918626 38 H 5.097837 4.559293 6.329279 0.973978 2.528350 39 H 6.397108 4.495181 4.500350 2.338610 3.879388 40 H 6.953757 2.578825 2.611433 5.840565 5.016710 41 H 8.319556 5.198080 2.599229 4.766014 5.401412 42 H 5.637766 2.992282 5.760349 4.855224 2.130692 43 H 2.443917 6.818440 11.098862 6.059954 6.589511 44 H 7.884559 6.060618 6.605024 4.668865 3.130892 45 H 4.405094 8.662520 12.625253 6.918100 7.887975 46 H 4.927899 7.580137 10.212209 4.181313 6.528106 47 H 6.756032 10.860210 14.509685 8.450816 9.721772 48 H 7.127419 10.038246 12.483541 6.420730 8.672097 6 7 8 9 10 6 N 0.000000 7 N 5.282274 0.000000 8 N 7.124431 2.269326 0.000000 9 N 7.620501 11.150682 13.294424 0.000000 10 C 3.259490 2.981918 4.402383 10.471586 0.000000 11 C 2.489873 4.477509 5.836072 10.058207 1.558275 12 C 3.661114 2.431636 3.608393 10.608000 1.545998 13 C 4.680476 3.328887 4.134682 11.886327 1.529507 14 C 2.976524 5.407378 6.876420 10.042863 2.541831 15 C 1.301373 4.945009 6.490277 8.878673 2.539492 16 C 5.548797 4.139004 4.253949 12.994061 2.566546 17 C 5.484112 3.630541 4.466840 12.256790 2.548535 18 C 1.377969 6.117303 7.905858 6.863435 4.428300 19 C 6.873060 5.025239 4.696818 14.280632 3.858757 20 C 6.819293 4.602873 4.891307 13.600078 3.841600 21 C 6.176869 2.211264 1.325361 12.733672 3.512914 22 C 2.318863 6.444838 7.936641 7.765004 4.747943 23 C 7.395706 5.194959 4.979761 14.531219 4.325187 24 C 2.452673 6.938014 8.890066 5.399676 5.567367 25 C 6.593841 1.327926 1.355638 12.342779 4.069003 26 C 3.742647 7.995546 9.862858 4.835583 6.807044 27 C 2.837416 6.982930 9.105760 4.835988 5.721997 28 C 4.879060 8.940481 10.898885 3.515378 7.935253 29 C 4.221915 8.043551 10.216088 3.514539 7.022445 30 C 5.079070 8.969603 11.069203 2.592850 8.037400 31 C 6.469227 10.142943 12.272858 1.169486 9.363189 32 H 3.324358 4.945878 5.916941 10.938193 2.137576 33 H 3.111988 2.718728 4.223348 9.656050 2.161797 34 H 4.066304 3.309062 3.924198 11.200532 2.202360 35 H 2.751995 5.345813 7.080530 9.272651 2.816351 36 H 4.023614 5.499748 6.754240 11.014824 2.759717 37 H 3.183623 6.416944 7.837744 10.016624 3.494623 38 H 3.848335 2.036583 4.123369 9.901207 1.933704 39 H 5.242443 3.559251 4.831620 11.546903 2.716102 40 H 7.614819 5.836098 5.196228 15.125953 4.720012 41 H 7.550381 5.200722 5.515746 13.995700 4.713456 42 H 6.480119 3.238615 2.156069 13.285704 3.897736 43 H 3.361918 7.264607 8.658164 7.724251 5.755646 44 H 7.321675 2.102269 2.148509 12.603487 4.910074 45 H 4.100908 8.245302 9.945320 5.638850 7.038487 46 H 2.460985 6.382462 8.544485 5.654582 5.007830 47 H 5.844810 9.812787 11.704320 3.497457 8.886337 48 H 4.853801 8.323737 10.556262 3.495656 7.400049 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047511 0.000000 15 C 1.501455 2.900257 3.863552 2.487711 0.000000 16 C 3.175608 3.077189 1.395153 3.821317 4.502864 17 C 3.561604 3.647798 1.396624 3.591143 4.895290 18 C 3.667849 4.464936 5.896763 4.266636 2.218641 19 C 4.455984 4.380390 2.452258 4.841960 5.842264 20 C 4.741289 4.805429 2.441101 4.652793 6.155473 21 C 4.798615 2.532094 3.406098 5.983026 5.409958 22 C 3.907409 4.485050 6.150224 4.791927 2.435339 23 C 5.077790 5.074173 2.795749 5.164442 6.528234 24 C 4.932409 5.641149 7.049921 5.295421 3.580009 25 C 5.598183 3.472817 4.017822 6.504777 6.180371 26 C 6.160012 6.687488 8.310152 6.611648 4.721868 27 C 5.226982 6.045362 7.131859 5.283646 4.131721 28 C 7.355651 7.865327 9.434777 7.671972 5.972252 29 C 6.590683 7.325232 8.410631 6.556549 5.515957 30 C 7.549288 8.154076 9.488078 7.656168 6.312958 31 C 8.920727 9.492024 10.793568 8.952344 7.719233 32 H 1.095866 2.801221 2.645481 2.150925 2.110004 33 H 2.852205 1.093744 3.456577 4.186439 2.642702 34 H 2.733414 1.090666 2.894073 4.204487 3.055469 35 H 2.162027 4.182673 3.502305 1.090985 2.748465 36 H 2.167796 4.228211 2.671729 1.092983 3.441516 37 H 2.163287 4.700649 3.999847 1.092162 2.728972 38 H 3.222188 2.433826 2.692327 3.769040 3.741900 39 H 3.743871 3.893912 2.131656 3.593834 4.909435 40 H 5.173052 5.056530 3.427959 5.629385 6.493608 41 H 5.621463 5.718229 3.426277 5.354360 7.007171 42 H 4.941336 2.866131 3.708848 6.203398 5.552110 43 H 4.942723 5.336835 7.144100 5.843056 3.495853 44 H 6.458153 4.456003 4.813003 7.234615 7.034386 45 H 6.337562 6.752502 8.532615 6.954123 4.842866 46 H 4.582060 5.547057 6.332716 4.472210 3.733281 47 H 8.292692 8.715467 10.397215 8.667817 6.866085 48 H 7.060795 7.836920 8.700508 6.854966 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656474 6.785493 0.000000 19 C 1.385039 2.785720 8.014885 0.000000 20 C 2.757816 1.391141 8.125633 2.427375 0.000000 21 C 3.402025 4.127210 6.924762 4.114051 4.741374 22 C 6.649328 7.239755 1.376702 8.010666 8.519337 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941549 7.779527 1.463881 9.287576 9.147629 25 C 4.567088 4.128322 7.414515 5.156524 4.759788 26 C 9.123877 9.107484 2.503364 10.490123 10.477725 27 C 8.196398 7.623440 2.482276 9.482938 8.981718 28 C 10.335969 10.121278 3.772450 11.691437 11.500175 29 C 9.523741 8.803029 3.759300 10.792928 10.149104 30 C 10.524704 9.993352 4.270606 11.838308 11.359646 31 C 11.873830 11.218368 5.693958 13.172004 12.572924 32 H 2.772107 3.860970 4.307461 4.003757 4.835072 33 H 4.134290 4.466971 3.699388 5.457706 5.719023 34 H 2.952267 4.199397 4.726575 4.237198 5.201657 35 H 4.538185 3.777520 4.084393 5.554518 4.933083 36 H 3.348072 2.966877 5.334116 4.131646 3.813359 37 H 4.555462 4.597593 4.284943 5.519844 5.550940 38 H 3.973739 2.853455 4.934863 5.020762 4.165553 39 H 3.352944 1.084761 6.559290 3.870444 2.148384 40 H 2.153579 3.868418 8.680543 1.082753 3.412937 41 H 3.841394 2.165388 8.883615 3.402234 1.083672 42 H 3.307951 4.620643 7.161708 3.951042 5.121190 43 H 7.562470 8.271606 2.221458 8.915656 9.539874 44 H 5.448416 4.657959 8.147838 5.913281 5.173153 45 H 9.206894 9.459479 2.733620 10.582619 10.810527 46 H 7.469889 6.706753 2.674711 8.704236 8.043538 47 H 11.248017 11.131856 4.647538 12.615363 12.512421 48 H 9.895483 8.926677 4.628922 11.105413 10.232230 21 22 23 24 25 21 C 0.000000 22 C 6.830575 0.000000 23 C 4.712867 8.830668 0.000000 24 C 8.028214 2.531823 9.800392 0.000000 25 C 2.088000 7.664110 5.218700 8.241787 0.000000 26 C 8.987354 3.009908 11.079730 1.404592 9.261142 27 C 8.381974 3.777855 9.803225 1.404061 8.287354 28 C 10.112831 4.392608 12.197016 2.426395 10.192201 29 C 9.576973 4.954259 11.044822 2.426735 9.312273 30 C 10.389538 5.209923 12.190063 2.806827 10.223109 31 C 11.663298 6.608853 13.463961 4.230191 11.362421 32 H 4.769406 4.220706 4.865092 5.680622 5.927786 33 H 3.261428 3.777018 6.106455 4.772113 3.893296 34 H 2.650069 4.434945 5.188844 6.037228 4.135308 35 H 6.311273 4.899284 5.689015 4.866670 6.504411 36 H 5.949610 5.809703 4.298718 6.363657 6.447127 37 H 6.865301 4.714259 5.933471 5.295578 7.529802 38 H 3.739999 5.586816 5.063546 5.680810 3.226421 39 H 4.611258 7.203525 3.373359 7.386084 4.187773 40 H 4.581691 8.530097 2.162898 10.014556 5.867306 41 H 5.565429 9.384189 2.144949 9.807410 5.254243 42 H 1.081384 6.873326 4.810249 8.373870 3.149074 43 H 7.545060 1.080708 9.798822 2.938034 8.440605 44 H 3.132561 8.506068 5.763921 8.849453 1.081012 45 H 8.994393 2.702631 11.292882 2.164335 9.474898 46 H 7.863972 4.051314 8.925890 2.148174 7.685878 47 H 10.907772 5.048990 13.172308 3.409716 11.036795 48 H 10.013921 5.899611 11.226292 3.410420 9.559554 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801590 6.138927 8.069408 7.517273 8.391079 33 H 5.747099 5.236397 6.894861 6.474052 7.219142 34 H 6.980356 6.633199 8.245159 7.952912 8.684961 35 H 6.244668 4.596287 7.172962 5.787404 6.985019 36 H 7.692288 6.284698 8.739570 7.524164 8.673883 37 H 6.527706 5.374753 7.590555 6.620439 7.638551 38 H 6.927976 5.495550 7.831685 6.592092 7.692065 39 H 8.742181 7.056922 9.650080 8.146706 9.392422 40 H 11.161015 10.312162 12.409017 11.648301 12.641430 41 H 11.164582 9.507704 12.113059 10.597559 11.862586 42 H 9.276289 8.867349 10.476908 10.115761 10.868883 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.867988 8.764069 10.700630 9.687202 10.624365 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786436 0.000000 33 H 8.545505 3.311549 0.000000 34 H 10.061017 2.564671 1.776593 0.000000 35 H 8.218615 3.060424 4.287385 4.715404 0.000000 36 H 9.943678 2.496183 4.740824 4.513141 1.773178 37 H 8.929405 2.486990 4.911970 4.842247 1.770632 38 H 8.879199 4.030807 2.561803 3.493655 3.465200 39 H 10.550892 4.311728 4.500790 4.652720 3.455654 40 H 14.000538 4.536928 6.138550 4.707836 6.437724 41 H 13.013079 5.810673 6.567381 6.204394 5.485231 42 H 12.186607 4.674167 3.656045 2.544609 6.692923 43 H 6.607810 5.157016 4.584911 5.189824 5.964419 44 H 11.681096 6.870128 4.781375 5.187313 7.118399 45 H 4.579987 6.829765 5.822063 6.887177 6.744226 46 H 4.593753 5.574950 4.866196 6.221956 3.671391 47 H 2.674452 8.946577 7.720574 9.031702 8.214098 48 H 2.673213 8.048944 7.045377 8.554788 5.969105 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968893 4.805209 0.000000 39 H 3.118965 4.648932 2.380627 0.000000 40 H 4.945194 6.183520 5.997527 4.953115 0.000000 41 H 4.480432 6.246396 4.717389 2.499240 4.300345 42 H 6.157396 6.977089 4.550424 5.269228 4.181140 43 H 6.856023 5.696151 6.559583 8.254983 9.369451 44 H 7.139960 8.291920 3.748335 4.556118 6.652798 45 H 8.034676 6.818807 7.355962 9.205199 11.167665 46 H 5.409674 4.672207 4.714328 6.089546 9.581559 47 H 9.745002 8.545786 8.813012 10.686502 13.296443 48 H 7.740524 6.970352 6.780010 8.170756 12.014620 41 42 43 44 45 41 H 0.000000 42 H 6.034521 0.000000 43 H 10.423532 7.522330 0.000000 44 H 5.465268 4.165525 9.284441 0.000000 45 H 11.571795 9.171186 2.215395 10.155145 0.000000 46 H 8.520358 8.398019 4.799521 8.139378 4.297821 47 H 13.148066 11.231503 4.669563 11.549678 2.454430 48 H 10.575647 10.628655 6.335642 9.836890 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935755 0.0605624 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9102254785 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 -0.000001 0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000342 -0.000004113 -0.000001923 2 9 -0.000000220 -0.000003035 -0.000002003 3 9 0.000000210 0.000001962 -0.000002485 4 8 0.000000282 0.000001899 0.000000686 5 7 -0.000000363 -0.000001578 0.000003254 6 7 -0.000000140 -0.000000302 -0.000001076 7 7 -0.000000340 0.000000162 0.000004288 8 7 -0.000000198 -0.000001593 0.000005038 9 7 0.000000084 0.000003275 0.000002468 10 6 -0.000000060 0.000000046 -0.000000107 11 6 0.000000129 -0.000000559 -0.000002353 12 6 -0.000000136 -0.000001941 0.000001246 13 6 0.000000096 0.000000527 -0.000000987 14 6 0.000000245 0.000001460 -0.000003823 15 6 0.000000042 -0.000001312 -0.000002188 16 6 0.000000017 -0.000000937 -0.000001719 17 6 0.000000243 0.000002624 -0.000000610 18 6 0.000000018 -0.000001425 -0.000000846 19 6 -0.000000101 -0.000000563 -0.000002379 20 6 0.000000313 0.000003110 -0.000001109 21 6 -0.000000278 -0.000002700 0.000003414 22 6 -0.000000343 -0.000003735 -0.000001244 23 6 0.000000364 0.000001534 -0.000001859 24 6 -0.000000080 -0.000000528 -0.000000176 25 6 -0.000000251 0.000000203 0.000005495 26 6 -0.000000206 -0.000001730 0.000000200 27 6 0.000000111 0.000001700 0.000000197 28 6 -0.000000205 -0.000000794 0.000001007 29 6 0.000000140 0.000002700 0.000000819 30 6 0.000000013 0.000001452 0.000001201 31 6 0.000000515 0.000002592 0.000001762 32 1 0.000000018 -0.000001723 -0.000003124 33 1 -0.000000256 -0.000001954 0.000001980 34 1 -0.000000339 -0.000003431 0.000000542 35 1 0.000000357 0.000002738 -0.000002980 36 1 0.000000354 0.000002100 -0.000004220 37 1 0.000000303 0.000001045 -0.000005314 38 1 0.000000100 0.000001952 0.000002174 39 1 0.000000372 0.000003850 0.000000061 40 1 -0.000000013 -0.000001814 -0.000002880 41 1 0.000000465 0.000004733 -0.000000863 42 1 -0.000000527 -0.000004090 0.000002604 43 1 -0.000000388 -0.000004992 -0.000001064 44 1 -0.000000173 0.000001240 0.000006782 45 1 -0.000000323 -0.000003475 0.000000082 46 1 0.000000263 0.000002687 -0.000000187 47 1 -0.000000165 -0.000001722 0.000001244 48 1 0.000000390 0.000004454 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000043 Search for a local minimum. Step number 26 out of a maximum of 270 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 18 19 26 DE= 9.09D-13 DEPred=-1.36D-11 R=-6.69D-02 Trust test=-6.69D-02 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00213 0.00368 0.00519 0.00540 Eigenvalues --- 0.00768 0.00984 0.01386 0.01490 0.01539 Eigenvalues --- 0.01666 0.01805 0.01897 0.02029 0.02042 Eigenvalues --- 0.02107 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02369 Eigenvalues --- 0.02462 0.02519 0.02822 0.03303 0.03900 Eigenvalues --- 0.04664 0.04941 0.05146 0.05397 0.05627 Eigenvalues --- 0.05671 0.05844 0.05951 0.06538 0.06972 Eigenvalues --- 0.07646 0.07715 0.08486 0.09283 0.12721 Eigenvalues --- 0.14655 0.15548 0.15830 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16023 Eigenvalues --- 0.16034 0.16060 0.16133 0.16255 0.17048 Eigenvalues --- 0.17755 0.19227 0.19729 0.21001 0.22019 Eigenvalues --- 0.22514 0.22780 0.23270 0.23327 0.23982 Eigenvalues --- 0.24144 0.24352 0.24682 0.24942 0.24984 Eigenvalues --- 0.25136 0.25304 0.26034 0.26358 0.26783 Eigenvalues --- 0.27594 0.28394 0.28991 0.30240 0.30468 Eigenvalues --- 0.32048 0.32682 0.33267 0.33757 0.34394 Eigenvalues --- 0.34427 0.34527 0.34579 0.34850 0.35271 Eigenvalues --- 0.35318 0.35378 0.35421 0.35508 0.35566 Eigenvalues --- 0.35661 0.35817 0.35849 0.36194 0.36324 Eigenvalues --- 0.36819 0.39462 0.41476 0.41958 0.42256 Eigenvalues --- 0.42943 0.43171 0.44655 0.45133 0.45986 Eigenvalues --- 0.46379 0.46651 0.46902 0.47049 0.47489 Eigenvalues --- 0.47929 0.48099 0.48629 0.50589 0.51053 Eigenvalues --- 0.52142 0.52932 0.54502 0.55504 0.59545 Eigenvalues --- 0.62942 0.65131 1.22447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.10645904D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41566564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95789 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 -0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 -0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 -0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 -0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 -0.00000 0.00000 -0.00000 -0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 0.00000 0.00000 0.00000 0.00000 2.13112 A63 2.12124 -0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87966 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03730 -0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04824 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.145577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761844 -1.456137 2.590355 2 9 0 -3.561519 -1.046522 1.719352 3 9 0 -6.948020 -0.992605 -1.521176 4 8 0 -0.807826 0.398005 -1.195064 5 7 0 -2.256608 1.996816 0.866784 6 7 0 1.600754 -1.023361 0.196156 7 7 0 -2.030571 2.790643 -0.215514 8 7 0 -3.938114 3.410165 0.846233 9 7 0 8.794185 0.587663 -1.735471 10 6 0 -1.523821 -0.145861 -0.106060 11 6 0 -0.842257 -1.501086 0.250388 12 6 0 -1.427892 0.829458 1.089624 13 6 0 -2.985939 -0.386799 -0.484943 14 6 0 -0.760024 -2.410831 -0.970600 15 6 0 0.517309 -1.309247 0.857962 16 6 0 -3.939312 -0.823863 0.435115 17 6 0 -3.439438 -0.163466 -1.786872 18 6 0 2.690140 -0.895104 1.030173 19 6 0 -5.271900 -1.034650 0.121887 20 6 0 -4.766157 -0.362332 -2.155032 21 6 0 -3.399747 2.371825 1.469607 22 6 0 2.418076 -1.093433 2.365072 23 6 0 -5.660644 -0.795962 -1.188328 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068358 3.618016 -0.172627 26 6 0 5.138299 -0.426766 1.262578 27 6 0 4.131802 -0.414482 -0.932556 28 6 0 6.369619 -0.127906 0.707341 29 6 0 5.358773 -0.115622 -1.500271 30 6 0 6.490894 0.030166 -0.683367 31 6 0 7.755398 0.336495 -1.260566 32 1 0 -1.480975 -1.970043 1.007383 33 1 0 -0.387938 1.150013 1.199256 34 1 0 -1.754785 0.369082 2.022762 35 1 0 -0.119989 -1.965656 -1.733765 36 1 0 -1.752109 -2.572890 -1.399687 37 1 0 -0.343198 -3.381903 -0.694747 38 1 0 -1.067578 1.334182 -1.263872 39 1 0 -2.718137 0.170979 -2.524826 40 1 0 -5.976013 -1.369678 0.873109 41 1 0 -5.106326 -0.186787 -3.168844 42 1 0 -3.783299 1.870606 2.347707 43 1 0 3.092249 -1.057003 3.208928 44 1 0 -3.189123 4.403490 -0.905454 45 1 0 5.064235 -0.544445 2.339139 46 1 0 3.253506 -0.527636 -1.558584 47 1 0 7.242978 -0.014857 1.340718 48 1 0 5.450784 0.006658 -2.574350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429210 0.000000 3 F 8.749946 4.687464 0.000000 4 O 4.497900 4.261843 6.304136 0.000000 5 N 4.899453 3.419294 6.053787 2.984356 0.000000 6 N 2.573568 5.382352 8.719616 3.123624 4.944740 7 N 5.805654 4.561945 6.340270 2.859954 1.361111 8 N 6.986592 4.556996 5.835113 4.799865 2.196688 9 N 9.349245 12.933281 15.822774 9.619075 11.440169 10 C 3.769846 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123919 6.377878 2.386852 3.823042 12 C 3.503010 2.910021 6.372441 2.406331 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835614 14 C 3.988474 4.116498 6.372268 2.818197 5.004308 15 C 1.755722 4.177063 7.841664 2.980873 4.315640 16 C 5.210154 1.357044 3.592753 3.735860 3.312712 17 C 6.203377 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291354 9.970608 4.342762 5.732383 19 C 6.532767 2.340393 2.347510 4.869786 4.340120 20 C 7.367083 4.114623 2.357868 4.143433 4.582007 21 C 5.764392 3.431274 5.731877 4.208859 1.345658 22 C 1.710383 6.014541 10.140851 5.030447 5.800619 23 C 7.480817 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679163 11.131248 5.174388 6.776114 25 C 6.931922 5.057737 6.174803 4.064954 2.089881 26 C 4.687851 8.733817 12.415658 6.486651 7.791986 27 C 4.985234 8.162063 11.110497 5.012880 7.061428 28 C 6.062761 10.024745 13.530466 7.443886 8.885475 29 C 6.297773 9.529121 12.338018 6.195474 8.249810 30 C 6.763754 10.391502 13.503792 7.325875 9.098872 31 C 8.182476 11.784110 14.765667 8.563696 10.369308 32 H 2.792873 2.385048 6.102260 3.303264 4.044422 33 H 3.170043 3.894467 7.417967 2.544521 2.078350 34 H 3.160223 2.315227 6.432991 3.354395 2.058551 35 H 4.442438 4.961144 6.900292 2.519962 5.198959 36 H 4.846394 3.915631 5.432269 3.124061 5.125780 37 H 3.965046 4.651824 7.072157 3.841080 5.918626 38 H 5.097816 4.559289 6.329277 0.973978 2.528353 39 H 6.397097 4.495181 4.500350 2.338610 3.879395 40 H 6.953785 2.578825 2.611433 5.840565 5.016702 41 H 8.319558 5.198080 2.599229 4.766014 5.401417 42 H 5.637767 2.992265 5.760355 4.855226 2.130692 43 H 2.443917 6.818473 11.098876 6.059932 6.589517 44 H 7.884544 6.060603 6.605018 4.668871 3.130892 45 H 4.405095 8.662554 12.625259 6.918085 7.888003 46 H 4.927899 7.580150 10.212185 4.181312 6.528141 47 H 6.756033 10.860242 14.509681 8.450804 9.721809 48 H 7.127419 10.038260 12.483511 6.420731 8.672141 6 7 8 9 10 6 N 0.000000 7 N 5.282293 0.000000 8 N 7.124452 2.269325 0.000000 9 N 7.620501 11.150727 13.294478 0.000000 10 C 3.259495 2.981917 4.402385 10.471593 0.000000 11 C 2.489872 4.477509 5.836073 10.058206 1.558275 12 C 3.661136 2.431636 3.608393 10.608038 1.545998 13 C 4.680476 3.328882 4.134683 11.886324 1.529507 14 C 2.976519 5.407382 6.876419 10.042853 2.541832 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548804 4.138993 4.253940 12.994067 2.566546 17 C 5.484100 3.630542 4.466851 12.256768 2.548535 18 C 1.377969 6.117318 7.905880 6.863435 4.428302 19 C 6.873064 5.025228 4.696812 14.280630 3.858757 20 C 6.819281 4.602871 4.891317 13.600051 3.841600 21 C 6.176891 2.211264 1.325361 12.733725 3.512915 22 C 2.318863 6.444837 7.936650 7.765005 4.747941 23 C 7.395701 5.194952 4.979764 14.531202 4.325187 24 C 2.452673 6.938040 8.890098 5.399677 5.567372 25 C 6.593860 1.327926 1.355638 12.342829 4.069004 26 C 3.742647 7.995571 9.862893 4.835583 6.807049 27 C 2.837416 6.982965 9.105798 4.835988 5.722003 28 C 4.879060 8.940513 10.898927 3.515379 7.935259 29 C 4.221914 8.043592 10.216132 3.514539 7.022452 30 C 5.079070 8.969642 11.069249 2.592850 8.037407 31 C 6.469227 10.142986 12.272909 1.169486 9.363197 32 H 3.324357 4.945873 5.916936 10.938191 2.137576 33 H 3.112019 2.718728 4.223347 9.656099 2.161797 34 H 4.066328 3.309063 3.924198 11.200574 2.202361 35 H 2.751993 5.345819 7.080531 9.272644 2.816349 36 H 4.023611 5.499754 6.754237 11.014816 2.759721 37 H 3.183610 6.416947 7.837744 10.016602 3.494623 38 H 3.848335 2.036587 4.123376 9.901215 1.933704 39 H 5.242424 3.559257 4.831636 11.546872 2.716102 40 H 7.614827 5.836085 5.196215 15.125958 4.720012 41 H 7.550364 5.200723 5.515762 13.995661 4.713456 42 H 6.480142 3.238615 2.156069 13.285758 3.897737 43 H 3.361917 7.264604 8.658171 7.724252 5.755643 44 H 7.321692 2.102269 2.148509 12.603536 4.910076 45 H 4.100908 8.245322 9.945351 5.638851 7.038491 46 H 2.460985 6.382498 8.544520 5.654582 5.007837 47 H 5.844810 9.812818 11.704363 3.497458 8.886343 48 H 4.853801 8.323782 10.556309 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175611 3.077188 1.395153 3.821306 4.502873 17 C 3.561602 3.647800 1.396624 3.591130 4.895284 18 C 3.667848 4.464957 5.896764 4.266633 2.218641 19 C 4.455986 4.380389 2.452258 4.841944 5.842272 20 C 4.741286 4.805432 2.441101 4.652777 6.155468 21 C 4.798614 2.532094 3.406099 5.983022 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164425 6.528235 24 C 4.932408 5.641177 7.049921 5.295415 3.580009 25 C 5.598185 3.472817 4.017820 6.504781 6.180375 26 C 6.160011 6.687516 8.310154 6.611642 4.721868 27 C 5.226981 6.045394 7.131855 5.283637 4.131721 28 C 7.355650 7.865358 9.434778 7.671965 5.972252 29 C 6.590682 7.325267 8.410626 6.556539 5.515956 30 C 7.549287 8.154111 9.488076 7.656160 6.312958 31 C 8.920727 9.492061 10.793566 8.952335 7.719233 32 H 1.095866 2.801212 2.645489 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733412 1.090666 2.894076 4.204483 3.055480 35 H 2.162027 4.182678 3.502287 1.090985 2.748466 36 H 2.167797 4.228210 2.671719 1.092983 3.441516 37 H 2.163287 4.700649 3.999843 1.092162 2.728971 38 H 3.222188 2.433827 2.692326 3.769049 3.741893 39 H 3.743867 3.893915 2.131656 3.593824 4.909423 40 H 5.173055 5.056529 3.427958 5.629369 6.493620 41 H 5.621460 5.718232 3.426277 5.354343 7.007164 42 H 4.941334 2.866131 3.708850 6.203391 5.552119 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813001 7.234621 7.034389 45 H 6.337562 6.752526 8.532619 6.954119 4.842866 46 H 4.582058 5.547088 6.332710 4.472200 3.733280 47 H 8.292691 8.715498 10.397217 8.667810 6.866085 48 H 7.060794 7.836956 8.700502 6.854955 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656486 6.785483 0.000000 19 C 1.385039 2.785720 8.014895 0.000000 20 C 2.757816 1.391141 8.125623 2.427375 0.000000 21 C 3.402018 4.127218 6.924786 4.114046 4.741382 22 C 6.649345 7.239748 1.376702 8.010684 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941560 7.779512 1.463881 9.287583 9.147613 25 C 4.567078 4.128328 7.414532 5.156514 4.759793 26 C 9.123892 9.107472 2.503364 10.490135 10.477712 27 C 8.196401 7.623420 2.482276 9.482935 8.981694 28 C 10.335982 10.121263 3.772450 11.691445 11.500159 29 C 9.523744 8.803008 3.759300 10.792924 10.149078 30 C 10.524712 9.993334 4.270606 11.838310 11.359624 31 C 11.873837 11.218348 5.693958 13.172005 12.572899 32 H 2.772118 3.860979 4.307461 4.003769 4.835082 33 H 4.134290 4.466972 3.699414 5.457706 5.719024 34 H 2.952270 4.199401 4.726601 4.237202 5.201663 35 H 4.538168 3.777493 4.084392 5.554494 4.933051 36 H 3.348052 2.966870 5.334114 4.131621 3.813344 37 H 4.555458 4.597584 4.284934 5.519836 5.550928 38 H 3.973736 2.853455 4.934856 5.020759 4.165552 39 H 3.352944 1.084761 6.559270 3.870444 2.148384 40 H 2.153579 3.868418 8.680559 1.082753 3.412937 41 H 3.841394 2.165388 8.883600 3.402234 1.083672 42 H 3.307946 4.620652 7.161736 3.951040 5.121200 43 H 7.562490 8.271600 2.221458 8.915678 9.539874 44 H 5.448406 4.657965 8.147851 5.913269 5.173156 45 H 9.206913 9.459470 2.733620 10.582636 10.810521 46 H 7.469888 6.706731 2.674711 8.704228 8.043511 47 H 11.248032 11.131843 4.647538 12.615375 12.512407 48 H 9.895482 8.926653 4.628922 11.105403 10.232198 21 22 23 24 25 21 C 0.000000 22 C 6.830589 0.000000 23 C 4.712870 8.830677 0.000000 24 C 8.028248 2.531824 9.800386 0.000000 25 C 2.088000 7.664113 5.218697 8.241815 0.000000 26 C 8.987391 3.009908 11.079729 1.404592 9.261171 27 C 8.382012 3.777855 9.803210 1.404061 8.287390 28 C 10.112874 4.392608 12.197011 2.426395 10.192236 29 C 9.577016 4.954259 11.044804 2.426735 9.312315 30 C 10.389584 5.209924 12.190051 2.806827 10.223151 31 C 11.663348 6.608854 13.463947 4.230191 11.362468 32 H 4.769398 4.220707 4.865104 5.680621 5.927783 33 H 3.261427 3.777022 6.106455 4.772150 3.893296 34 H 2.650069 4.434963 5.188849 6.037261 4.135309 35 H 6.311272 4.899287 5.688984 4.866667 6.504416 36 H 5.949602 5.809704 4.298696 6.363652 6.447131 37 H 6.865298 4.714258 5.933459 5.295564 7.529806 38 H 3.740003 5.586800 5.063544 5.680808 3.226427 39 H 4.611270 7.203508 3.373359 7.386059 4.187787 40 H 4.581681 8.530123 2.162898 10.014569 5.867292 41 H 5.565441 9.384181 2.144949 9.807387 5.254252 42 H 1.081384 6.873345 4.810254 8.373907 3.149074 43 H 7.545073 1.080708 9.798833 2.938034 8.440604 44 H 3.132561 8.506067 5.763916 8.849478 1.081012 45 H 8.994427 2.702632 11.292888 2.164335 9.474920 46 H 7.864006 4.051314 8.925870 2.148174 7.685914 47 H 10.907817 5.048991 13.172306 3.409716 11.036830 48 H 10.013966 5.899611 11.226268 3.410420 9.559601 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715106 2.451267 2.450649 1.423365 32 H 6.801589 6.138925 8.069407 7.517270 8.391077 33 H 5.747133 5.236441 6.894899 6.474099 7.219187 34 H 6.980391 6.633233 8.245196 7.952949 8.684999 35 H 6.244665 4.596281 7.172958 5.787397 6.985013 36 H 7.692284 6.284691 8.739565 7.524156 8.673876 37 H 6.527692 5.374734 7.590538 6.620418 7.638531 38 H 6.927971 5.495556 7.831684 6.592101 7.692070 39 H 8.742157 7.056894 9.650054 8.146676 9.392393 40 H 11.161034 10.312165 12.409033 11.648302 12.641438 41 H 11.164561 9.507672 12.113034 10.597523 11.862553 42 H 9.276331 8.867388 10.476955 10.115805 10.868931 43 H 2.893405 4.318032 4.226383 5.310356 5.280406 44 H 9.868013 8.764104 10.700663 9.687244 10.624406 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545552 3.311539 0.000000 34 H 10.061058 2.564658 1.776593 0.000000 35 H 8.218609 3.060424 4.287400 4.715406 0.000000 36 H 9.943670 2.496182 4.740830 4.513132 1.773178 37 H 8.929384 2.486993 4.911976 4.842243 1.770632 38 H 8.879206 4.030806 2.561801 3.493656 3.465206 39 H 10.550862 4.311734 4.500791 4.652725 3.455627 40 H 14.000544 4.536940 6.138549 4.707840 6.437701 41 H 13.013043 5.810683 6.567382 6.204401 5.485197 42 H 12.186659 4.674157 3.656045 2.544609 6.692918 43 H 6.607811 5.157017 4.584911 5.189841 5.964423 44 H 11.681143 6.870126 4.781375 5.187313 7.118405 45 H 4.579988 6.829765 5.822089 6.887210 6.744225 46 H 4.593753 5.574947 4.866241 6.221986 3.671383 47 H 2.674453 8.946577 7.720610 9.031740 8.214094 48 H 2.673213 8.048941 7.045427 8.554824 5.969097 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805215 0.000000 39 H 3.118969 4.648924 2.380629 0.000000 40 H 4.945167 6.183512 5.997523 4.953115 0.000000 41 H 4.480420 6.246383 4.717389 2.499240 4.300345 42 H 6.157381 6.977082 4.550428 5.269239 4.181133 43 H 6.856024 5.696152 6.559563 8.254966 9.369482 44 H 7.139968 8.291925 3.748342 4.556132 6.652782 45 H 8.034673 6.818796 7.355954 9.205178 11.167691 46 H 5.409667 4.672187 4.714338 6.089516 9.581554 47 H 9.744996 8.545770 8.813009 10.686477 13.296463 48 H 7.740515 6.970329 6.780023 8.170724 12.014615 41 42 43 44 45 41 H 0.000000 42 H 6.034534 0.000000 43 H 10.423526 7.522351 0.000000 44 H 5.465277 4.165525 9.284436 0.000000 45 H 11.571781 9.171227 2.215396 10.155164 0.000000 46 H 8.520323 8.398053 4.799521 8.139413 4.297821 47 H 13.148042 11.231553 4.669564 11.549710 2.454430 48 H 10.575605 10.628699 6.335643 9.836937 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9097084865 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 0.000001 -0.000003 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3365 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1603 1000. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000279 -0.000004264 -0.000001988 2 9 -0.000000227 -0.000003030 -0.000002099 3 9 0.000000185 0.000001960 -0.000002476 4 8 0.000000148 0.000001831 0.000000602 5 7 -0.000000504 -0.000001606 0.000002939 6 7 -0.000000040 -0.000000313 -0.000001093 7 7 -0.000000053 0.000000351 0.000004463 8 7 -0.000000450 -0.000001651 0.000005089 9 7 0.000000203 0.000003315 0.000002441 10 6 0.000000003 0.000000046 -0.000000229 11 6 0.000000018 -0.000000460 -0.000002373 12 6 -0.000000195 -0.000001921 0.000001298 13 6 0.000000040 0.000000567 -0.000000873 14 6 0.000000274 0.000001476 -0.000003757 15 6 0.000000037 -0.000001246 -0.000002036 16 6 0.000000067 -0.000001021 -0.000001651 17 6 0.000000242 0.000002620 -0.000000642 18 6 -0.000000041 -0.000001577 -0.000000835 19 6 -0.000000019 -0.000000565 -0.000002295 20 6 0.000000343 0.000003119 -0.000001123 21 6 -0.000000171 -0.000002564 0.000003644 22 6 -0.000000330 -0.000003598 -0.000001226 23 6 0.000000324 0.000001540 -0.000001907 24 6 -0.000000047 -0.000000523 -0.000000104 25 6 -0.000000113 -0.000000105 0.000005422 26 6 -0.000000158 -0.000001725 0.000000236 27 6 0.000000205 0.000001744 0.000000072 28 6 -0.000000146 -0.000000773 0.000000891 29 6 0.000000289 0.000002729 0.000000857 30 6 0.000000093 0.000001488 0.000001137 31 6 0.000000063 0.000002457 0.000001912 32 1 -0.000000087 -0.000001752 -0.000003200 33 1 -0.000000284 -0.000001956 0.000001980 34 1 -0.000000343 -0.000003375 0.000000495 35 1 0.000000379 0.000002764 -0.000003017 36 1 0.000000372 0.000002098 -0.000004206 37 1 0.000000321 0.000001071 -0.000005313 38 1 0.000000094 0.000001913 0.000002174 39 1 0.000000359 0.000003849 0.000000065 40 1 -0.000000040 -0.000001817 -0.000002890 41 1 0.000000468 0.000004737 -0.000000877 42 1 -0.000000513 -0.000004024 0.000002630 43 1 -0.000000394 -0.000004966 -0.000001058 44 1 -0.000000175 0.000001229 0.000006779 45 1 -0.000000330 -0.000003471 0.000000076 46 1 0.000000253 0.000002677 -0.000000191 47 1 -0.000000203 -0.000001725 0.000001249 48 1 0.000000362 0.000004446 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 270 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 18 19 27 DE= -6.32D-11 DEPred=-7.15D-12 R= 8.85D+00 Trust test= 8.85D+00 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00210 0.00374 0.00524 0.00533 Eigenvalues --- 0.00769 0.00984 0.01388 0.01485 0.01541 Eigenvalues --- 0.01661 0.01805 0.01897 0.02029 0.02042 Eigenvalues --- 0.02107 0.02119 0.02128 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02369 Eigenvalues --- 0.02462 0.02510 0.02831 0.03294 0.03902 Eigenvalues --- 0.04627 0.04942 0.05144 0.05402 0.05627 Eigenvalues --- 0.05671 0.05863 0.06018 0.06560 0.06979 Eigenvalues --- 0.07641 0.07714 0.08478 0.09285 0.12728 Eigenvalues --- 0.14638 0.15537 0.15841 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16007 0.16024 Eigenvalues --- 0.16035 0.16055 0.16137 0.16268 0.17038 Eigenvalues --- 0.17761 0.19228 0.19703 0.21002 0.22020 Eigenvalues --- 0.22515 0.22791 0.23254 0.23344 0.23992 Eigenvalues --- 0.24135 0.24357 0.24703 0.24937 0.24987 Eigenvalues --- 0.25144 0.25316 0.26040 0.26383 0.26812 Eigenvalues --- 0.27589 0.28434 0.28970 0.30230 0.30441 Eigenvalues --- 0.31985 0.32646 0.33240 0.33798 0.34398 Eigenvalues --- 0.34436 0.34531 0.34579 0.34848 0.35262 Eigenvalues --- 0.35316 0.35378 0.35422 0.35505 0.35563 Eigenvalues --- 0.35660 0.35816 0.35848 0.36175 0.36361 Eigenvalues --- 0.36819 0.39411 0.41478 0.41932 0.42254 Eigenvalues --- 0.42920 0.43136 0.44658 0.45144 0.45989 Eigenvalues --- 0.46376 0.46646 0.46889 0.47046 0.47474 Eigenvalues --- 0.47914 0.48124 0.48633 0.50522 0.51103 Eigenvalues --- 0.52163 0.52930 0.54488 0.55484 0.59564 Eigenvalues --- 0.62979 0.65055 1.22411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.45512302D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41628701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 -0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.284316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.456148 2.590350 2 9 0 -3.561511 -1.046526 1.719355 3 9 0 -6.948029 -0.992604 -1.521156 4 8 0 -0.807830 0.397998 -1.195075 5 7 0 -2.256599 1.996818 0.866775 6 7 0 1.600753 -1.023363 0.196153 7 7 0 -2.030562 2.790642 -0.215525 8 7 0 -3.938101 3.410172 0.846228 9 7 0 8.794185 0.587677 -1.735458 10 6 0 -1.523822 -0.145864 -0.106067 11 6 0 -0.842258 -1.501089 0.250381 12 6 0 -1.427886 0.829457 1.089615 13 6 0 -2.985942 -0.386801 -0.484943 14 6 0 -0.760025 -2.410835 -0.970607 15 6 0 0.517307 -1.309251 0.857957 16 6 0 -3.939311 -0.823865 0.435120 17 6 0 -3.439448 -0.163467 -1.786869 18 6 0 2.690138 -0.895107 1.030172 19 6 0 -5.271900 -1.034651 0.121899 20 6 0 -4.766168 -0.362332 -2.155023 21 6 0 -3.399734 2.371833 1.469603 22 6 0 2.418072 -1.093440 2.365070 23 6 0 -5.660650 -0.795962 -1.188314 24 6 0 3.998366 -0.576514 0.455728 25 6 0 -3.068347 3.618017 -0.172636 26 6 0 5.138296 -0.426769 1.262582 27 6 0 4.131802 -0.414475 -0.932554 28 6 0 6.369617 -0.127905 0.707348 29 6 0 5.358773 -0.115612 -1.500265 30 6 0 6.490893 0.030173 -0.683360 31 6 0 7.755398 0.336505 -1.260555 32 1 0 -1.480977 -1.970047 1.007376 33 1 0 -0.387932 1.150009 1.199244 34 1 0 -1.754778 0.369083 2.022755 35 1 0 -0.119989 -1.965658 -1.733771 36 1 0 -1.752110 -2.572893 -1.399694 37 1 0 -0.343199 -3.381906 -0.694754 38 1 0 -1.067580 1.334176 -1.263883 39 1 0 -2.718150 0.170978 -2.524827 40 1 0 -5.976009 -1.369680 0.873124 41 1 0 -5.106342 -0.186786 -3.168833 42 1 0 -3.783284 1.870618 2.347707 43 1 0 3.092245 -1.057011 3.208927 44 1 0 -3.189113 4.403489 -0.905465 45 1 0 5.064231 -0.544453 2.339142 46 1 0 3.253507 -0.527627 -1.558583 47 1 0 7.242975 -0.014859 1.340726 48 1 0 5.450786 0.006673 -2.574344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429198 0.000000 3 F 8.749940 4.687464 0.000000 4 O 4.497907 4.261843 6.304136 0.000000 5 N 4.899455 3.419302 6.053789 2.984356 0.000000 6 N 2.573568 5.382345 8.719619 3.123628 4.944733 7 N 5.805658 4.561953 6.340275 2.859954 1.361111 8 N 6.986593 4.557008 5.835118 4.799864 2.196688 9 N 9.349244 12.933273 15.822784 9.619079 11.440154 10 C 3.769849 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123915 6.377878 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964554 2.371802 4.139912 2.421645 2.835616 14 C 3.988472 4.116498 6.372274 2.818193 5.004309 15 C 1.755722 4.177055 7.841663 2.980877 4.315637 16 C 5.210146 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291345 9.970609 4.342768 5.732377 19 C 6.532759 2.340393 2.347510 4.869786 4.340125 20 C 7.367081 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431286 5.731882 4.208860 1.345658 22 C 1.710383 6.014529 10.140847 5.030454 5.800615 23 C 7.480811 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679154 11.131251 5.174393 6.776104 25 C 6.931925 5.057747 6.174808 4.064953 2.089880 26 C 4.687851 8.733806 12.415660 6.486658 7.791977 27 C 4.985235 8.162056 11.110505 5.012883 7.061415 28 C 6.062761 10.024735 13.530470 7.443892 8.885464 29 C 6.297773 9.529114 12.338027 6.195477 8.249796 30 C 6.763753 10.391494 13.503799 7.325880 9.098859 31 C 8.182476 11.784102 14.765676 8.563699 10.369294 32 H 2.792872 2.385042 6.102255 3.303263 4.044424 33 H 3.170048 3.894468 7.417967 2.544523 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442437 4.961145 6.900302 2.519959 5.198958 36 H 4.846392 3.915635 5.432277 3.124056 5.125782 37 H 3.965043 4.651823 7.072162 3.841078 5.918627 38 H 5.097823 4.559291 6.329279 0.973978 2.528352 39 H 6.397102 4.495181 4.500350 2.338611 3.879392 40 H 6.953774 2.578825 2.611433 5.840565 5.016708 41 H 8.319557 5.198080 2.599229 4.766015 5.401416 42 H 5.637766 2.992280 5.760360 4.855227 2.130692 43 H 2.443917 6.818460 11.098870 6.059940 6.589513 44 H 7.884548 6.060612 6.605024 4.668869 3.130892 45 H 4.405094 8.662542 12.625258 6.918093 7.887996 46 H 4.927899 7.580145 10.212195 4.181313 6.528128 47 H 6.756032 10.860231 14.509684 8.450811 9.721799 48 H 7.127419 10.038255 12.483524 6.420732 8.672126 6 7 8 9 10 6 N 0.000000 7 N 5.282287 0.000000 8 N 7.124445 2.269326 0.000000 9 N 7.620501 11.150713 13.294460 0.000000 10 C 3.259495 2.981917 4.402386 10.471592 0.000000 11 C 2.489873 4.477509 5.836074 10.058207 1.558275 12 C 3.661129 2.431636 3.608393 10.608026 1.545998 13 C 4.680477 3.328886 4.134686 11.886327 1.529507 14 C 2.976521 5.407381 6.876421 10.042857 2.541831 15 C 1.301372 4.945010 6.490281 8.878673 2.539492 16 C 5.548802 4.139000 4.253949 12.994066 2.566546 17 C 5.484106 3.630543 4.466850 12.256779 2.548535 18 C 1.377969 6.117313 7.905872 6.863435 4.428302 19 C 6.873063 5.025235 4.696821 14.280632 3.858757 20 C 6.819287 4.602873 4.891318 13.600064 3.841600 21 C 6.176884 2.211264 1.325361 12.733707 3.512917 22 C 2.318863 6.444836 7.936645 7.765004 4.747941 23 C 7.395704 5.194957 4.979769 14.531211 4.325187 24 C 2.452673 6.938032 8.890087 5.399677 5.567372 25 C 6.593854 1.327926 1.355638 12.342813 4.069004 26 C 3.742647 7.995565 9.862882 4.835583 6.807049 27 C 2.837416 6.982953 9.105784 4.835988 5.722002 28 C 4.879060 8.940504 10.898913 3.515379 7.935259 29 C 4.221915 8.043578 10.216117 3.514539 7.022451 30 C 5.079070 8.969630 11.069234 2.592850 8.037407 31 C 6.469227 10.142972 12.272891 1.169486 9.363196 32 H 3.324357 4.945875 5.916940 10.938192 2.137576 33 H 3.112009 2.718728 4.223347 9.656084 2.161797 34 H 4.066321 3.309063 3.924198 11.200561 2.202361 35 H 2.751996 5.345816 7.080531 9.272649 2.816349 36 H 4.023613 5.499754 6.754242 11.014820 2.759720 37 H 3.183613 6.416946 7.837746 10.016608 3.494623 38 H 3.848336 2.036586 4.123374 9.901214 1.933704 39 H 5.242433 3.559254 4.831632 11.546887 2.716102 40 H 7.614824 5.836093 5.196227 15.125957 4.720012 41 H 7.550372 5.200724 5.515760 13.995678 4.713456 42 H 6.480135 3.238615 2.156069 13.285740 3.897739 43 H 3.361917 7.264603 8.658165 7.724251 5.755644 44 H 7.321686 2.102269 2.148509 12.603520 4.910076 45 H 4.100908 8.245318 9.945342 5.638850 7.038491 46 H 2.460985 6.382484 8.544506 5.654582 5.007835 47 H 5.844810 9.812810 11.704350 3.497457 8.886343 48 H 4.853801 8.323766 10.556292 3.495656 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047505 0.000000 15 C 1.501455 2.900261 3.863553 2.487711 0.000000 16 C 3.175609 3.077189 1.395153 3.821308 4.502869 17 C 3.561603 3.647799 1.396624 3.591136 4.895287 18 C 3.667849 4.464950 5.896764 4.266634 2.218641 19 C 4.455984 4.380390 2.452258 4.841949 5.842269 20 C 4.741288 4.805431 2.441101 4.652783 6.155470 21 C 4.798616 2.532094 3.406103 5.983026 5.409964 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164431 6.528235 24 C 4.932408 5.641168 7.049922 5.295417 3.580009 25 C 5.598185 3.472817 4.017823 6.504780 6.180373 26 C 6.160012 6.687508 8.310155 6.611644 4.721868 27 C 5.226982 6.045383 7.131857 5.283641 4.131721 28 C 7.355651 7.865349 9.434779 7.671967 5.972251 29 C 6.590683 7.325256 8.410629 6.556544 5.515956 30 C 7.549288 8.154101 9.488078 7.656163 6.312958 31 C 8.920727 9.492049 10.793568 8.952339 7.719233 32 H 1.095866 2.801215 2.645486 2.150925 2.110004 33 H 2.852205 1.093744 3.456577 4.186443 2.642706 34 H 2.733413 1.090666 2.894075 4.204485 3.055476 35 H 2.162027 4.182676 3.502292 1.090985 2.748467 36 H 2.167797 4.228211 2.671724 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692327 3.769046 3.741895 39 H 3.743870 3.893914 2.131656 3.593830 4.909428 40 H 5.173053 5.056530 3.427958 5.629373 6.493615 41 H 5.621461 5.718231 3.426277 5.354350 7.007167 42 H 4.941337 2.866131 3.708854 6.203397 5.552117 43 H 4.942723 5.336837 7.144103 5.843057 3.495853 44 H 6.458154 4.456003 4.813003 7.234619 7.034387 45 H 6.337562 6.752521 8.532619 6.954119 4.842866 46 H 4.582060 5.547077 6.332713 4.472205 3.733281 47 H 8.292692 8.715490 10.397218 8.667812 6.866085 48 H 7.060795 7.836944 8.700505 6.854961 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656482 6.785488 0.000000 19 C 1.385039 2.785720 8.014891 0.000000 20 C 2.757816 1.391141 8.125628 2.427375 0.000000 21 C 3.402027 4.127219 6.924778 4.114055 4.741384 22 C 6.649338 7.239751 1.376702 8.010677 8.519336 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941556 7.779520 1.463881 9.287581 9.147620 25 C 4.567085 4.128327 7.414526 5.156522 4.759794 26 C 9.123887 9.107479 2.503364 10.490131 10.477719 27 C 8.196401 7.623430 2.482276 9.482937 8.981705 28 C 10.335978 10.121271 3.772450 11.691443 11.500167 29 C 9.523744 8.803018 3.759300 10.792926 10.149090 30 C 10.524710 9.993343 4.270606 11.838310 11.359634 31 C 11.873836 11.218358 5.693958 13.172006 12.572910 32 H 2.772113 3.860977 4.307461 4.003764 4.835079 33 H 4.134290 4.466972 3.699405 5.457706 5.719024 34 H 2.952269 4.199399 4.726593 4.237201 5.201660 35 H 4.538171 3.777502 4.084395 5.554500 4.933061 36 H 3.348057 2.966875 5.334115 4.131628 3.813351 37 H 4.555459 4.597589 4.284936 5.519838 5.550934 38 H 3.973738 2.853455 4.934860 5.020761 4.165553 39 H 3.352944 1.084761 6.559279 3.870444 2.148384 40 H 2.153579 3.868418 8.680553 1.082753 3.412937 41 H 3.841394 2.165388 8.883607 3.402234 1.083672 42 H 3.307956 4.620654 7.161727 3.951049 5.121202 43 H 7.562482 8.271603 2.221458 8.915669 9.539874 44 H 5.448413 4.657964 8.147847 5.913277 5.173157 45 H 9.206907 9.459476 2.733620 10.582631 10.810525 46 H 7.469888 6.706741 2.674711 8.704232 8.043523 47 H 11.248028 11.131850 4.647537 12.615372 12.512415 48 H 9.895483 8.926664 4.628922 11.105407 10.232212 21 22 23 24 25 21 C 0.000000 22 C 6.830582 0.000000 23 C 4.712875 8.830674 0.000000 24 C 8.028236 2.531823 9.800389 0.000000 25 C 2.088000 7.664110 5.218702 8.241806 0.000000 26 C 8.987379 3.009908 11.079731 1.404592 9.261163 27 C 8.381999 3.777855 9.803217 1.404061 8.287377 28 C 10.112860 4.392608 12.197014 2.426395 10.192226 29 C 9.577001 4.954259 11.044813 2.426735 9.312300 30 C 10.389568 5.209923 12.190057 2.806827 10.223138 31 C 11.663331 6.608853 13.463954 4.230191 11.362453 32 H 4.769403 4.220707 4.865100 5.680621 5.927785 33 H 3.261427 3.777019 6.106455 4.772138 3.893295 34 H 2.650069 4.434956 5.188847 6.037251 4.135309 35 H 6.311273 4.899288 5.688993 4.866670 6.504413 36 H 5.949609 5.809704 4.298704 6.363654 6.447132 37 H 6.865302 4.714258 5.933464 5.295566 7.529805 38 H 3.740003 5.586805 5.063546 5.680810 3.226425 39 H 4.611268 7.203515 3.373359 7.386071 4.187782 40 H 4.581692 8.530113 2.162898 10.014564 5.867302 41 H 5.565441 9.384185 2.144949 9.807397 5.254250 42 H 1.081384 6.873337 4.810259 8.373895 3.149074 43 H 7.545065 1.080708 9.798829 2.938033 8.440602 44 H 3.132561 8.506066 5.763922 8.849470 1.081012 45 H 8.994417 2.702631 11.292887 2.164335 9.474915 46 H 7.863994 4.051314 8.925878 2.148174 7.685900 47 H 10.907803 5.048990 13.172309 3.409716 11.036821 48 H 10.013950 5.899611 11.226278 3.410420 9.559583 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517272 8.391078 33 H 5.747124 5.236426 6.894888 6.474084 7.219173 34 H 6.980381 6.633222 8.245186 7.952937 8.684988 35 H 6.244668 4.596286 7.172962 5.787403 6.985017 36 H 7.692286 6.284696 8.739567 7.524161 8.673879 37 H 6.527694 5.374740 7.590541 6.620424 7.638536 38 H 6.927976 5.495555 7.831687 6.592099 7.692070 39 H 8.742169 7.056906 9.650067 8.146689 9.392407 40 H 11.161028 10.312164 12.409028 11.648302 12.641435 41 H 11.164571 9.507686 12.113046 10.597539 11.862568 42 H 9.276317 8.867375 10.476939 10.115789 10.868915 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764091 10.700654 9.687229 10.624393 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545538 3.311542 0.000000 34 H 10.061045 2.564662 1.776593 0.000000 35 H 8.218614 3.060424 4.287394 4.715405 0.000000 36 H 9.943674 2.496182 4.740828 4.513135 1.773178 37 H 8.929389 2.486993 4.911973 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493656 3.465203 39 H 10.550876 4.311733 4.500791 4.652723 3.455637 40 H 14.000543 4.536935 6.138550 4.707838 6.437707 41 H 13.013060 5.810680 6.567382 6.204398 5.485208 42 H 12.186641 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189835 5.964424 44 H 11.681128 6.870127 4.781375 5.187313 7.118402 45 H 4.579987 6.829764 5.822083 6.887201 6.744227 46 H 4.593753 5.574949 4.866225 6.221976 3.671389 47 H 2.674453 8.946576 7.720600 9.031729 8.214097 48 H 2.673213 8.048943 7.045410 8.554812 5.969103 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968906 4.805212 0.000000 39 H 3.118971 4.648929 2.380628 0.000000 40 H 4.945174 6.183514 5.997525 4.953115 0.000000 41 H 4.480427 6.246390 4.717389 2.499240 4.300345 42 H 6.157391 6.977088 4.550428 5.269238 4.181145 43 H 6.856024 5.696151 6.559569 8.254973 9.369470 44 H 7.139968 8.291924 3.748339 4.556126 6.652793 45 H 8.034673 6.818796 7.355960 9.205189 11.167682 46 H 5.409672 4.672195 4.714334 6.089529 9.581556 47 H 9.744999 8.545772 8.813013 10.686489 13.296456 48 H 7.740521 6.970336 6.780020 8.170738 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034534 0.000000 43 H 10.423528 7.522340 0.000000 44 H 5.465275 4.165525 9.284435 0.000000 45 H 11.571788 9.171214 2.215395 10.155161 0.000000 46 H 8.520338 8.398041 4.799521 8.139399 4.297821 47 H 13.148054 11.231536 4.669563 11.549702 2.454430 48 H 10.575623 10.628683 6.335642 9.836920 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935751 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9096152839 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000000 -0.000001 0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000439 -0.000004122 -0.000001905 2 9 -0.000000240 -0.000003010 -0.000002138 3 9 0.000000292 0.000001973 -0.000002448 4 8 0.000000121 0.000001907 0.000000696 5 7 -0.000000060 -0.000001365 0.000002796 6 7 0.000000119 -0.000000219 -0.000001058 7 7 -0.000000530 0.000000077 0.000004433 8 7 -0.000000548 -0.000001377 0.000005122 9 7 0.000000210 0.000003304 0.000002420 10 6 0.000000108 0.000000135 -0.000000252 11 6 0.000000087 -0.000000553 -0.000002343 12 6 -0.000000222 -0.000001772 0.000001348 13 6 0.000000126 0.000000547 -0.000000881 14 6 0.000000306 0.000001455 -0.000003830 15 6 0.000000078 -0.000001400 -0.000001985 16 6 -0.000000059 -0.000001029 -0.000001422 17 6 0.000000151 0.000002646 -0.000000764 18 6 -0.000000107 -0.000001452 -0.000001027 19 6 0.000000025 -0.000000555 -0.000002311 20 6 0.000000300 0.000003110 -0.000001077 21 6 -0.000000351 -0.000002931 0.000003540 22 6 -0.000000233 -0.000003718 -0.000001334 23 6 0.000000286 0.000001546 -0.000002014 24 6 -0.000000080 -0.000000526 -0.000000055 25 6 0.000000222 -0.000000059 0.000005407 26 6 -0.000000345 -0.000001764 0.000000206 27 6 0.000000170 0.000001721 0.000000201 28 6 -0.000000161 -0.000000794 0.000001068 29 6 0.000000176 0.000002710 0.000000805 30 6 0.000000021 0.000001465 0.000001041 31 6 0.000000278 0.000002536 0.000001873 32 1 -0.000000060 -0.000001756 -0.000003168 33 1 -0.000000258 -0.000002016 0.000001977 34 1 -0.000000348 -0.000003458 0.000000545 35 1 0.000000369 0.000002758 -0.000002984 36 1 0.000000327 0.000002109 -0.000004216 37 1 0.000000303 0.000001072 -0.000005299 38 1 0.000000101 0.000001900 0.000002178 39 1 0.000000397 0.000003858 0.000000060 40 1 -0.000000044 -0.000001815 -0.000002901 41 1 0.000000491 0.000004730 -0.000000842 42 1 -0.000000550 -0.000004082 0.000002667 43 1 -0.000000420 -0.000005000 -0.000001047 44 1 -0.000000207 0.000001259 0.000006800 45 1 -0.000000296 -0.000003457 0.000000031 46 1 0.000000262 0.000002681 -0.000000182 47 1 -0.000000146 -0.000001715 0.000001257 48 1 0.000000381 0.000004447 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000002034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000049 Search for a local minimum. Step number 28 out of a maximum of 270 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 18 19 28 DE= 1.41D-11 DEPred=-2.28D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00211 0.00362 0.00527 0.00533 Eigenvalues --- 0.00770 0.00985 0.01389 0.01484 0.01541 Eigenvalues --- 0.01659 0.01805 0.01897 0.02029 0.02042 Eigenvalues --- 0.02107 0.02119 0.02127 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02368 Eigenvalues --- 0.02462 0.02504 0.02831 0.03275 0.03900 Eigenvalues --- 0.04665 0.04944 0.05145 0.05406 0.05628 Eigenvalues --- 0.05671 0.05868 0.06091 0.06574 0.06982 Eigenvalues --- 0.07644 0.07722 0.08474 0.09274 0.12730 Eigenvalues --- 0.14631 0.15524 0.15836 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16023 Eigenvalues --- 0.16034 0.16067 0.16139 0.16291 0.17042 Eigenvalues --- 0.17767 0.19241 0.19643 0.20963 0.22017 Eigenvalues --- 0.22507 0.22794 0.23293 0.23332 0.23979 Eigenvalues --- 0.24135 0.24355 0.24714 0.24937 0.24981 Eigenvalues --- 0.25154 0.25316 0.26043 0.26375 0.26842 Eigenvalues --- 0.27578 0.28464 0.28992 0.30248 0.30439 Eigenvalues --- 0.31952 0.32654 0.33221 0.33821 0.34399 Eigenvalues --- 0.34442 0.34536 0.34579 0.34849 0.35254 Eigenvalues --- 0.35317 0.35381 0.35421 0.35507 0.35561 Eigenvalues --- 0.35659 0.35819 0.35848 0.36164 0.36375 Eigenvalues --- 0.36871 0.39408 0.41473 0.41929 0.42269 Eigenvalues --- 0.42927 0.43170 0.44627 0.45179 0.45985 Eigenvalues --- 0.46344 0.46648 0.46886 0.47035 0.47455 Eigenvalues --- 0.47896 0.48090 0.48661 0.50363 0.51112 Eigenvalues --- 0.52176 0.52931 0.54466 0.55433 0.59594 Eigenvalues --- 0.63073 0.65093 1.22373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.02225590D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41778927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56179 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.049599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761844 -1.456139 2.590353 2 9 0 -3.561516 -1.046525 1.719353 3 9 0 -6.948022 -0.992607 -1.521171 4 8 0 -0.807828 0.398005 -1.195067 5 7 0 -2.256607 1.996817 0.866781 6 7 0 1.600754 -1.023361 0.196155 7 7 0 -2.030570 2.790642 -0.215518 8 7 0 -3.938111 3.410169 0.846233 9 7 0 8.794186 0.587665 -1.735467 10 6 0 -1.523821 -0.145861 -0.106062 11 6 0 -0.842257 -1.501086 0.250386 12 6 0 -1.427891 0.829459 1.089622 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410831 -0.970602 15 6 0 0.517309 -1.309247 0.857960 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439441 -0.163466 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271899 -1.034652 0.121890 20 6 0 -4.766160 -0.362333 -2.155030 21 6 0 -3.399744 2.371829 1.469607 22 6 0 2.418076 -1.093434 2.365071 23 6 0 -5.660645 -0.795963 -1.188324 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068356 3.618017 -0.172630 26 6 0 5.138298 -0.426767 1.262579 27 6 0 4.131802 -0.414481 -0.932556 28 6 0 6.369619 -0.127906 0.707343 29 6 0 5.358774 -0.115620 -1.500269 30 6 0 6.490894 0.030167 -0.683365 31 6 0 7.755399 0.336496 -1.260563 32 1 0 -1.480976 -1.970043 1.007381 33 1 0 -0.387938 1.150012 1.199254 34 1 0 -1.754785 0.369083 2.022760 35 1 0 -0.119990 -1.965654 -1.733768 36 1 0 -1.752110 -2.572890 -1.399688 37 1 0 -0.343197 -3.381902 -0.694750 38 1 0 -1.067580 1.334182 -1.263874 39 1 0 -2.718141 0.170980 -2.524826 40 1 0 -5.976011 -1.369682 0.873112 41 1 0 -5.106330 -0.186787 -3.168841 42 1 0 -3.783295 1.870611 2.347709 43 1 0 3.092249 -1.057005 3.208927 44 1 0 -3.189121 4.403490 -0.905457 45 1 0 5.064234 -0.544447 2.339140 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242978 -0.014858 1.340720 48 1 0 5.450786 0.006661 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429206 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053787 2.984355 0.000000 6 N 2.573568 5.382351 8.719617 3.123627 4.944740 7 N 5.805656 4.561948 6.340271 2.859952 1.361110 8 N 6.986593 4.557003 5.835118 4.799865 2.196688 9 N 9.349245 12.933280 15.822777 9.619078 11.440167 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372268 2.818196 5.004308 15 C 1.755722 4.177061 7.841664 2.980875 4.315640 16 C 5.210151 1.357044 3.592753 3.735861 3.312714 17 C 6.203377 3.617776 3.614998 2.755154 3.620468 18 C 2.543079 6.291352 9.970608 4.342764 5.732383 19 C 6.532765 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143433 4.582007 21 C 5.764393 3.431281 5.731881 4.208860 1.345658 22 C 1.710383 6.014538 10.140850 5.030450 5.800620 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679161 11.131249 5.174391 6.776113 25 C 6.931923 5.057742 6.174806 4.064953 2.089880 26 C 4.687851 8.733814 12.415658 6.486654 7.791986 27 C 4.985234 8.162062 11.110500 5.012882 7.061427 28 C 6.062761 10.024743 13.530467 7.443889 8.885474 29 C 6.297773 9.529120 12.338021 6.195477 8.249809 30 C 6.763753 10.391500 13.503794 7.325878 9.098871 31 C 8.182476 11.784109 14.765670 8.563698 10.369307 32 H 2.792873 2.385045 6.102258 3.303264 4.044422 33 H 3.170044 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961143 6.900293 2.519961 5.198958 36 H 4.846393 3.915630 5.432270 3.124061 5.125780 37 H 3.965045 4.651823 7.072157 3.841080 5.918626 38 H 5.097818 4.559290 6.329277 0.973978 2.528352 39 H 6.397098 4.495181 4.500350 2.338610 3.879393 40 H 6.953782 2.578825 2.611433 5.840565 5.016704 41 H 8.319557 5.198080 2.599228 4.766014 5.401416 42 H 5.637768 2.992274 5.760360 4.855227 2.130692 43 H 2.443917 6.818470 11.098874 6.059935 6.589517 44 H 7.884546 6.060608 6.605021 4.668870 3.130892 45 H 4.405094 8.662551 12.625258 6.918088 7.888002 46 H 4.927899 7.580149 10.212189 4.181315 6.528140 47 H 6.756032 10.860239 14.509683 8.450807 9.721809 48 H 7.127419 10.038260 12.483515 6.420733 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282292 0.000000 8 N 7.124452 2.269326 0.000000 9 N 7.620501 11.150726 13.294475 0.000000 10 C 3.259496 2.981916 4.402386 10.471594 0.000000 11 C 2.489873 4.477509 5.836074 10.058207 1.558275 12 C 3.661136 2.431636 3.608394 10.608037 1.545998 13 C 4.680477 3.328882 4.134686 11.886326 1.529507 14 C 2.976519 5.407380 6.876421 10.042854 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539492 16 C 5.548804 4.138995 4.253946 12.994068 2.566546 17 C 5.484102 3.630540 4.466852 12.256772 2.548535 18 C 1.377969 6.117318 7.905879 6.863435 4.428303 19 C 6.873064 5.025230 4.696818 14.280631 3.858757 20 C 6.819283 4.602870 4.891320 13.600055 3.841600 21 C 6.176891 2.211264 1.325362 12.733722 3.512916 22 C 2.318863 6.444839 7.936650 7.765004 4.747941 23 C 7.395702 5.194953 4.979769 14.531205 4.325187 24 C 2.452672 6.938040 8.890097 5.399677 5.567373 25 C 6.593859 1.327926 1.355638 12.342827 4.069004 26 C 3.742647 7.995572 9.862891 4.835584 6.807049 27 C 2.837416 6.982964 9.105796 4.835988 5.722004 28 C 4.879060 8.940513 10.898924 3.515379 7.935260 29 C 4.221914 8.043591 10.216130 3.514539 7.022452 30 C 5.079070 8.969642 11.069247 2.592850 8.037408 31 C 6.469227 10.142985 12.272906 1.169486 9.363198 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112018 2.718729 4.223347 9.656097 2.161797 34 H 4.066328 3.309063 3.924198 11.200573 2.202361 35 H 2.751995 5.345816 7.080531 9.272646 2.816348 36 H 4.023612 5.499752 6.754240 11.014817 2.759721 37 H 3.183610 6.416946 7.837746 10.016602 3.494623 38 H 3.848337 2.036585 4.123375 9.901218 1.933704 39 H 5.242427 3.559253 4.831636 11.546877 2.716102 40 H 7.614826 5.836087 5.196223 15.125958 4.720012 41 H 7.550366 5.200721 5.515764 13.995667 4.713456 42 H 6.480142 3.238615 2.156069 13.285755 3.897739 43 H 3.361917 7.264605 8.658171 7.724252 5.755644 44 H 7.321691 2.102269 2.148509 12.603535 4.910076 45 H 4.100907 8.245323 9.945349 5.638851 7.038491 46 H 2.460985 6.382496 8.544519 5.654582 5.007838 47 H 5.844810 9.812818 11.704361 3.497458 8.886344 48 H 4.853800 8.323781 10.556307 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591131 4.895285 18 C 3.667848 4.464957 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841944 5.842271 20 C 4.741287 4.805431 2.441101 4.652778 6.155469 21 C 4.798615 2.532094 3.406102 5.983024 5.409967 22 C 3.907409 4.485059 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164425 6.528235 24 C 4.932408 5.641176 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017821 6.504780 6.180375 26 C 6.160011 6.687515 8.310155 6.611642 4.721867 27 C 5.226981 6.045393 7.131856 5.283638 4.131721 28 C 7.355650 7.865357 9.434779 7.671965 5.972251 29 C 6.590682 7.325266 8.410628 6.556541 5.515956 30 C 7.549287 8.154110 9.488078 7.656161 6.312958 31 C 8.920727 9.492060 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733413 1.090666 2.894075 4.204484 3.055480 35 H 2.162027 4.182677 3.502287 1.090985 2.748467 36 H 2.167797 4.228210 2.671720 1.092983 3.441516 37 H 2.163287 4.700649 3.999843 1.092162 2.728970 38 H 3.222189 2.433827 2.692325 3.769048 3.741894 39 H 3.743868 3.893915 2.131657 3.593826 4.909425 40 H 5.173054 5.056530 3.427958 5.629369 6.493619 41 H 5.621460 5.718232 3.426277 5.354344 7.007165 42 H 4.941336 2.866131 3.708853 6.203394 5.552121 43 H 4.942723 5.336841 7.144104 5.843057 3.495853 44 H 6.458154 4.456004 4.813002 7.234620 7.034389 45 H 6.337562 6.752526 8.532620 6.954119 4.842865 46 H 4.582059 5.547088 6.332712 4.472202 3.733281 47 H 8.292691 8.715497 10.397218 8.667810 6.866085 48 H 7.060794 7.836956 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656486 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402023 4.127220 6.924785 4.114052 4.741385 22 C 6.649343 7.239749 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779515 1.463881 9.287583 9.147616 25 C 4.567081 4.128328 7.414532 5.156518 4.759794 26 C 9.123891 9.107474 2.503364 10.490134 10.477714 27 C 8.196402 7.623424 2.482276 9.482936 8.981698 28 C 10.335981 10.121266 3.772449 11.691445 11.500161 29 C 9.523745 8.803012 3.759300 10.792925 10.149082 30 C 10.524712 9.993337 4.270605 11.838310 11.359627 31 C 11.873838 11.218352 5.693958 13.172005 12.572903 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699413 5.457706 5.719024 34 H 2.952269 4.199400 4.726601 4.237201 5.201661 35 H 4.538167 3.777494 4.084394 5.554494 4.933052 36 H 3.348052 2.966871 5.334114 4.131621 3.813345 37 H 4.555457 4.597585 4.284933 5.519836 5.550929 38 H 3.973736 2.853454 4.934859 5.020759 4.165551 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307953 4.620655 7.161735 3.951047 5.121203 43 H 7.562488 8.271601 2.221458 8.915676 9.539874 44 H 5.448409 4.657965 8.147851 5.913273 5.173157 45 H 9.206911 9.459472 2.733620 10.582635 10.810522 46 H 7.469889 6.706735 2.674710 8.704230 8.043515 47 H 11.248031 11.131846 4.647537 12.615375 12.512410 48 H 9.895483 8.926657 4.628922 11.105405 10.232203 21 22 23 24 25 21 C 0.000000 22 C 6.830588 0.000000 23 C 4.712874 8.830676 0.000000 24 C 8.028246 2.531823 9.800387 0.000000 25 C 2.088000 7.664113 5.218699 8.241814 0.000000 26 C 8.987389 3.009908 11.079730 1.404591 9.261170 27 C 8.382011 3.777854 9.803213 1.404061 8.287388 28 C 10.112872 4.392608 12.197012 2.426395 10.192235 29 C 9.577014 4.954259 11.044807 2.426735 9.312314 30 C 10.389582 5.209923 12.190053 2.806827 10.223150 31 C 11.663346 6.608854 13.463949 4.230191 11.362467 32 H 4.769400 4.220707 4.865102 5.680621 5.927783 33 H 3.261427 3.777022 6.106455 4.772149 3.893295 34 H 2.650068 4.434963 5.188847 6.037260 4.135309 35 H 6.311272 4.899288 5.688985 4.866669 6.504414 36 H 5.949605 5.809703 4.298696 6.363653 6.447132 37 H 6.865300 4.714257 5.933460 5.295563 7.529805 38 H 3.740003 5.586803 5.063544 5.680811 3.226425 39 H 4.611271 7.203510 3.373359 7.386063 4.187785 40 H 4.581688 8.530120 2.162898 10.014568 5.867297 41 H 5.565443 9.384182 2.144949 9.807390 5.254251 42 H 1.081384 6.873344 4.810259 8.373905 3.149074 43 H 7.545072 1.080708 9.798832 2.938033 8.440605 44 H 3.132561 8.506068 5.763919 8.849478 1.081012 45 H 8.994425 2.702631 11.292887 2.164335 9.474920 46 H 7.864005 4.051314 8.925873 2.148174 7.685912 47 H 10.907815 5.048990 13.172307 3.409716 11.036830 48 H 10.013964 5.899611 11.226271 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423365 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747132 5.236440 6.894899 6.474098 7.219186 34 H 6.980390 6.633232 8.245196 7.952948 8.684999 35 H 6.244667 4.596283 7.172960 5.787400 6.985015 36 H 7.692284 6.284693 8.739565 7.524158 8.673877 37 H 6.527691 5.374734 7.590537 6.620418 7.638531 38 H 6.927975 5.495559 7.831687 6.592104 7.692073 39 H 8.742161 7.056898 9.650058 8.146681 9.392398 40 H 11.161032 10.312165 12.409032 11.648303 12.641437 41 H 11.164564 9.507677 12.113038 10.597528 11.862558 42 H 9.276329 8.867386 10.476952 10.115803 10.868929 43 H 2.893404 4.318031 4.226382 5.310355 5.280405 44 H 9.868013 8.764103 10.700663 9.687242 10.624405 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545551 3.311539 0.000000 34 H 10.061057 2.564659 1.776593 0.000000 35 H 8.218611 3.060424 4.287399 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513132 1.773178 37 H 8.929384 2.486993 4.911975 4.842244 1.770632 38 H 8.879209 4.030806 2.561802 3.493656 3.465205 39 H 10.550867 4.311733 4.500791 4.652724 3.455629 40 H 14.000544 4.536938 6.138549 4.707838 6.437701 41 H 13.013049 5.810682 6.567382 6.204399 5.485198 42 H 12.186656 4.674161 3.656044 2.544609 6.692920 43 H 6.607810 5.157017 4.584912 5.189841 5.964424 44 H 11.681141 6.870126 4.781375 5.187313 7.118403 45 H 4.579988 6.829764 5.822089 6.887210 6.744226 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674453 8.946576 7.720610 9.031740 8.214096 48 H 2.673213 8.048941 7.045426 8.554823 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805214 0.000000 39 H 3.118970 4.648925 2.380628 0.000000 40 H 4.945167 6.183512 5.997524 4.953115 0.000000 41 H 4.480422 6.246385 4.717388 2.499240 4.300345 42 H 6.157386 6.977085 4.550428 5.269240 4.181141 43 H 6.856023 5.696151 6.559566 8.254968 9.369479 44 H 7.139968 8.291924 3.748340 4.556130 6.652787 45 H 8.034673 6.818794 7.355957 9.205181 11.167689 46 H 5.409669 4.672188 4.714340 6.089521 9.581555 47 H 9.744997 8.545770 8.813013 10.686481 13.296461 48 H 7.740518 6.970329 6.780026 8.170729 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034536 0.000000 43 H 10.423527 7.522349 0.000000 44 H 5.465276 4.165525 9.284437 0.000000 45 H 11.571783 9.171224 2.215395 10.155164 0.000000 46 H 8.520328 8.398052 4.799521 8.139411 4.297821 47 H 13.148046 11.231550 4.669563 11.549710 2.454430 48 H 10.575611 10.628697 6.335642 9.836935 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095472544 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 0.000000 -0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2224. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1331 232. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000167 -0.000004199 -0.000002087 2 9 -0.000000189 -0.000003029 -0.000001969 3 9 0.000000216 0.000001962 -0.000002464 4 8 0.000000162 0.000001757 0.000000689 5 7 -0.000000519 -0.000001830 0.000003351 6 7 -0.000000216 -0.000000321 -0.000001265 7 7 0.000000082 0.000000294 0.000004375 8 7 -0.000000142 -0.000001869 0.000005039 9 7 0.000000161 0.000003308 0.000002466 10 6 -0.000000067 -0.000000057 -0.000000250 11 6 0.000000017 -0.000000434 -0.000002334 12 6 -0.000000166 -0.000001986 0.000001238 13 6 -0.000000009 0.000000553 -0.000000949 14 6 0.000000267 0.000001498 -0.000003790 15 6 -0.000000114 -0.000001285 -0.000001980 16 6 0.000000084 -0.000000930 -0.000001976 17 6 0.000000386 0.000002597 -0.000000399 18 6 -0.000000086 -0.000001574 -0.000000693 19 6 -0.000000011 -0.000000563 -0.000002294 20 6 0.000000371 0.000003137 -0.000001134 21 6 -0.000000287 -0.000002329 0.000003405 22 6 -0.000000367 -0.000003640 -0.000001054 23 6 0.000000219 0.000001495 -0.000001821 24 6 -0.000000012 -0.000000505 -0.000000248 25 6 -0.000000608 0.000000228 0.000005556 26 6 0.000000043 -0.000001686 0.000000283 27 6 0.000000131 0.000001726 0.000000031 28 6 -0.000000084 -0.000000744 0.000000793 29 6 0.000000269 0.000002724 0.000000838 30 6 0.000000165 0.000001491 0.000001336 31 6 0.000000109 0.000002457 0.000001878 32 1 0.000000000 -0.000001734 -0.000003235 33 1 -0.000000258 -0.000001939 0.000001989 34 1 -0.000000333 -0.000003340 0.000000458 35 1 0.000000367 0.000002736 -0.000003003 36 1 0.000000401 0.000002098 -0.000004206 37 1 0.000000321 0.000001051 -0.000005318 38 1 0.000000107 0.000001980 0.000002151 39 1 0.000000334 0.000003843 0.000000064 40 1 -0.000000052 -0.000001815 -0.000002908 41 1 0.000000444 0.000004741 -0.000000924 42 1 -0.000000425 -0.000004002 0.000002543 43 1 -0.000000405 -0.000004978 -0.000001074 44 1 -0.000000133 0.000001196 0.000006773 45 1 -0.000000347 -0.000003480 0.000000112 46 1 0.000000245 0.000002678 -0.000000180 47 1 -0.000000269 -0.000001738 0.000001208 48 1 0.000000363 0.000004452 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 Search for a local minimum. Step number 29 out of a maximum of 270 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 18 19 29 DE= 3.46D-11 DEPred=-2.05D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00209 0.00366 0.00527 0.00530 Eigenvalues --- 0.00766 0.00984 0.01390 0.01480 0.01542 Eigenvalues --- 0.01656 0.01805 0.01897 0.02029 0.02042 Eigenvalues --- 0.02108 0.02119 0.02127 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02368 Eigenvalues --- 0.02462 0.02496 0.02828 0.03323 0.03898 Eigenvalues --- 0.04590 0.04944 0.05149 0.05405 0.05628 Eigenvalues --- 0.05671 0.05871 0.06158 0.06593 0.06983 Eigenvalues --- 0.07649 0.07730 0.08459 0.09283 0.12738 Eigenvalues --- 0.14616 0.15503 0.15848 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16025 Eigenvalues --- 0.16036 0.16048 0.16140 0.16296 0.17041 Eigenvalues --- 0.17780 0.19230 0.19591 0.20948 0.22023 Eigenvalues --- 0.22508 0.22797 0.23225 0.23347 0.23966 Eigenvalues --- 0.24112 0.24355 0.24734 0.24925 0.24984 Eigenvalues --- 0.25162 0.25340 0.26040 0.26383 0.26885 Eigenvalues --- 0.27581 0.28469 0.28994 0.30286 0.30433 Eigenvalues --- 0.31936 0.32658 0.33206 0.33862 0.34400 Eigenvalues --- 0.34443 0.34534 0.34577 0.34852 0.35263 Eigenvalues --- 0.35316 0.35377 0.35421 0.35504 0.35559 Eigenvalues --- 0.35658 0.35815 0.35846 0.36156 0.36409 Eigenvalues --- 0.36815 0.39440 0.41490 0.41894 0.42260 Eigenvalues --- 0.42915 0.43093 0.44663 0.45180 0.46000 Eigenvalues --- 0.46369 0.46650 0.46892 0.47063 0.47472 Eigenvalues --- 0.47902 0.48163 0.48654 0.50649 0.51153 Eigenvalues --- 0.52165 0.52942 0.54501 0.55434 0.59510 Eigenvalues --- 0.63130 0.65074 1.22370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.25104980D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41596396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56179 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 -0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 -0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A72 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00801 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87966 0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 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0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.922636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761841 -1.456146 2.590350 2 9 0 -3.561513 -1.046526 1.719354 3 9 0 -6.948027 -0.992604 -1.521161 4 8 0 -0.807830 0.397999 -1.195073 5 7 0 -2.256601 1.996817 0.866777 6 7 0 1.600752 -1.023363 0.196153 7 7 0 -2.030563 2.790642 -0.215522 8 7 0 -3.938101 3.410173 0.846231 9 7 0 8.794184 0.587674 -1.735460 10 6 0 -1.523822 -0.145864 -0.106066 11 6 0 -0.842258 -1.501089 0.250382 12 6 0 -1.427887 0.829457 1.089617 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970606 15 6 0 0.517307 -1.309251 0.857957 16 6 0 -3.939311 -0.823866 0.435119 17 6 0 -3.439446 -0.163467 -1.786870 18 6 0 2.690138 -0.895107 1.030172 19 6 0 -5.271900 -1.034652 0.121895 20 6 0 -4.766166 -0.362333 -2.155026 21 6 0 -3.399735 2.371833 1.469606 22 6 0 2.418073 -1.093438 2.365071 23 6 0 -5.660649 -0.795962 -1.188318 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618019 -0.172633 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131802 -0.414478 -0.932555 28 6 0 6.369616 -0.127903 0.707347 29 6 0 5.358773 -0.115616 -1.500266 30 6 0 6.490893 0.030172 -0.683361 31 6 0 7.755398 0.336503 -1.260557 32 1 0 -1.480977 -1.970047 1.007377 33 1 0 -0.387933 1.150008 1.199247 34 1 0 -1.754780 0.369082 2.022756 35 1 0 -0.119990 -1.965658 -1.733771 36 1 0 -1.752110 -2.572893 -1.399693 37 1 0 -0.343198 -3.381905 -0.694754 38 1 0 -1.067579 1.334177 -1.263881 39 1 0 -2.718147 0.170978 -2.524827 40 1 0 -5.976010 -1.369680 0.873120 41 1 0 -5.106339 -0.186787 -3.168836 42 1 0 -3.783285 1.870617 2.347708 43 1 0 3.092245 -1.057009 3.208927 44 1 0 -3.189112 4.403491 -0.905460 45 1 0 5.064231 -0.544446 2.339142 46 1 0 3.253507 -0.527632 -1.558583 47 1 0 7.242975 -0.014854 1.340725 48 1 0 5.450786 0.006666 -2.574345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429200 0.000000 3 F 8.749941 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899454 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382347 8.719619 3.123627 4.944734 7 N 5.805657 4.561952 6.340276 2.859954 1.361111 8 N 6.986592 4.557008 5.835122 4.799866 2.196688 9 N 9.349244 12.933275 15.822782 9.619079 11.440156 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377879 2.386852 3.823043 12 C 3.503012 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372273 2.818193 5.004309 15 C 1.755722 4.177057 7.841663 2.980876 4.315637 16 C 5.210148 1.357044 3.592753 3.735860 3.312717 17 C 6.203377 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291347 9.970609 4.342766 5.732377 19 C 6.532761 2.340393 2.347510 4.869786 4.340125 20 C 7.367081 4.114623 2.357868 4.143433 4.582008 21 C 5.764391 3.431286 5.731885 4.208860 1.345658 22 C 1.710383 6.014532 10.140848 5.030453 5.800615 23 C 7.480813 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679156 11.131251 5.174392 6.776105 25 C 6.931924 5.057747 6.174811 4.064954 2.089881 26 C 4.687851 8.733809 12.415659 6.486656 7.791977 27 C 4.985235 8.162058 11.110504 5.012883 7.061418 28 C 6.062761 10.024737 13.530469 7.443890 8.885464 29 C 6.297773 9.529116 12.338026 6.195477 8.249799 30 C 6.763753 10.391496 13.503798 7.325879 9.098861 31 C 8.182476 11.784104 14.765675 8.563699 10.369296 32 H 2.792872 2.385043 6.102256 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160222 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900299 2.519958 5.198958 36 H 4.846393 3.915634 5.432276 3.124058 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097821 4.559291 6.329279 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953776 2.578825 2.611433 5.840565 5.016708 41 H 8.319557 5.198080 2.599229 4.766015 5.401417 42 H 5.637766 2.992280 5.760363 4.855228 2.130692 43 H 2.443917 6.818463 11.098872 6.059938 6.589512 44 H 7.884547 6.060612 6.605027 4.668871 3.130892 45 H 4.405095 8.662545 12.625258 6.918090 7.887994 46 H 4.927899 7.580147 10.212194 4.181314 6.528132 47 H 6.756032 10.860233 14.509684 8.450809 9.721799 48 H 7.127419 10.038257 12.483522 6.420733 8.672130 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124446 2.269325 0.000000 9 N 7.620501 11.150715 13.294462 0.000000 10 C 3.259495 2.981918 4.402387 10.471593 0.000000 11 C 2.489873 4.477510 5.836075 10.058207 1.558275 12 C 3.661130 2.431636 3.608394 10.608029 1.545998 13 C 4.680477 3.328886 4.134688 11.886327 1.529507 14 C 2.976520 5.407382 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490282 8.878673 2.539491 16 C 5.548803 4.139000 4.253951 12.994067 2.566546 17 C 5.484105 3.630544 4.466854 12.256777 2.548535 18 C 1.377969 6.117313 7.905873 6.863435 4.428302 19 C 6.873063 5.025235 4.696823 14.280632 3.858757 20 C 6.819286 4.602874 4.891322 13.600061 3.841600 21 C 6.176885 2.211264 1.325361 12.733709 3.512917 22 C 2.318863 6.444835 7.936644 7.765004 4.747941 23 C 7.395703 5.194958 4.979773 14.531209 4.325187 24 C 2.452673 6.938033 8.890088 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069005 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982956 9.105787 4.835988 5.722003 28 C 4.879060 8.940504 10.898913 3.515379 7.935258 29 C 4.221915 8.043581 10.216120 3.514539 7.022451 30 C 5.079070 8.969631 11.069235 2.592850 8.037407 31 C 6.469227 10.142974 12.272893 1.169486 9.363196 32 H 3.324357 4.945875 5.916941 10.938192 2.137576 33 H 3.112010 2.718728 4.223346 9.656087 2.161797 34 H 4.066323 3.309063 3.924198 11.200564 2.202360 35 H 2.751996 5.345817 7.080532 9.272649 2.816348 36 H 4.023612 5.499756 6.754244 11.014820 2.759721 37 H 3.183611 6.416947 7.837748 10.016606 3.494623 38 H 3.848336 2.036587 4.123375 9.901214 1.933704 39 H 5.242431 3.559256 4.831636 11.546883 2.716102 40 H 7.614825 5.836093 5.196229 15.125957 4.720012 41 H 7.550370 5.200725 5.515765 13.995674 4.713456 42 H 6.480137 3.238615 2.156069 13.285742 3.897740 43 H 3.361917 7.264601 8.658164 7.724251 5.755644 44 H 7.321687 2.102269 2.148509 12.603522 4.910077 45 H 4.100908 8.245316 9.945339 5.638850 7.038490 46 H 2.460985 6.382488 8.544511 5.654582 5.007836 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323771 10.556297 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900261 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821308 4.502870 17 C 3.561603 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464951 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841948 5.842270 20 C 4.741287 4.805431 2.441101 4.652782 6.155470 21 C 4.798616 2.532094 3.406105 5.983027 5.409964 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641169 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180374 26 C 6.160012 6.687509 8.310154 6.611644 4.721868 27 C 5.226982 6.045386 7.131857 5.283640 4.131721 28 C 7.355651 7.865350 9.434778 7.671967 5.972252 29 C 6.590683 7.325259 8.410629 6.556543 5.515956 30 C 7.549288 8.154103 9.488078 7.656163 6.312958 31 C 8.920727 9.492052 10.793568 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642705 34 H 2.733413 1.090666 2.894075 4.204484 3.055477 35 H 2.162027 4.182676 3.502290 1.090985 2.748467 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692327 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593829 4.909427 40 H 5.173053 5.056530 3.427958 5.629372 6.493617 41 H 5.621461 5.718232 3.426277 5.354349 7.007166 42 H 4.941338 2.866131 3.708855 6.203397 5.552118 43 H 4.942723 5.336837 7.144103 5.843058 3.495854 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337563 6.752520 8.532619 6.954120 4.842866 46 H 4.582060 5.547081 6.332713 4.472204 3.733281 47 H 8.292692 8.715490 10.397217 8.667812 6.866085 48 H 7.060795 7.836948 8.700505 6.854959 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656483 6.785487 0.000000 19 C 1.385039 2.785720 8.014892 0.000000 20 C 2.757816 1.391141 8.125627 2.427375 0.000000 21 C 3.402028 4.127222 6.924778 4.114057 4.741387 22 C 6.649340 7.239750 1.376702 8.010679 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941557 7.779518 1.463881 9.287582 9.147619 25 C 4.567086 4.128330 7.414526 5.156524 4.759797 26 C 9.123888 9.107477 2.503364 10.490132 10.477717 27 C 8.196401 7.623428 2.482276 9.482937 8.981703 28 C 10.335979 10.121269 3.772450 11.691444 11.500165 29 C 9.523744 8.803016 3.759300 10.792926 10.149087 30 C 10.524711 9.993341 4.270606 11.838310 11.359632 31 C 11.873836 11.218356 5.693958 13.172006 12.572908 32 H 2.772114 3.860977 4.307461 4.003766 4.835080 33 H 4.134290 4.466972 3.699406 5.457706 5.719024 34 H 2.952269 4.199399 4.726595 4.237201 5.201660 35 H 4.538170 3.777499 4.084395 5.554498 4.933058 36 H 3.348056 2.966875 5.334115 4.131627 3.813350 37 H 4.555459 4.597588 4.284935 5.519839 5.550933 38 H 3.973738 2.853455 4.934858 5.020761 4.165553 39 H 3.352944 1.084761 6.559277 3.870444 2.148384 40 H 2.153579 3.868418 8.680554 1.082753 3.412937 41 H 3.841394 2.165388 8.883605 3.402234 1.083672 42 H 3.307957 4.620656 7.161727 3.951051 5.121204 43 H 7.562484 8.271602 2.221458 8.915671 9.539874 44 H 5.448414 4.657967 8.147847 5.913279 5.173161 45 H 9.206908 9.459474 2.733620 10.582632 10.810523 46 H 7.469889 6.706739 2.674711 8.704232 8.043521 47 H 11.248028 11.131848 4.647538 12.615372 12.512413 48 H 9.895483 8.926662 4.628922 11.105407 10.232209 21 22 23 24 25 21 C 0.000000 22 C 6.830582 0.000000 23 C 4.712878 8.830674 0.000000 24 C 8.028237 2.531824 9.800389 0.000000 25 C 2.088000 7.664109 5.218704 8.241806 0.000000 26 C 8.987379 3.009908 11.079730 1.404592 9.261161 27 C 8.382002 3.777855 9.803216 1.404061 8.287380 28 C 10.112860 4.392608 12.197013 2.426395 10.192225 29 C 9.577004 4.954259 11.044811 2.426735 9.312304 30 C 10.389570 5.209923 12.190056 2.806827 10.223139 31 C 11.663333 6.608854 13.463952 4.230191 11.362455 32 H 4.769403 4.220707 4.865101 5.680621 5.927785 33 H 3.261426 3.777018 6.106455 4.772140 3.893295 34 H 2.650068 4.434957 5.188847 6.037253 4.135309 35 H 6.311274 4.899289 5.688990 4.866671 6.504414 36 H 5.949610 5.809704 4.298702 6.363654 6.447135 37 H 6.865302 4.714258 5.933464 5.295565 7.529807 38 H 3.740004 5.586803 5.063546 5.680809 3.226427 39 H 4.611271 7.203513 3.373359 7.386068 4.187785 40 H 4.581693 8.530115 2.162898 10.014565 5.867303 41 H 5.565444 9.384184 2.144949 9.807395 5.254254 42 H 1.081384 6.873337 4.810262 8.373896 3.149074 43 H 7.545065 1.080708 9.798830 2.938033 8.440600 44 H 3.132561 8.506064 5.763924 8.849470 1.081012 45 H 8.994415 2.702632 11.292887 2.164335 9.474912 46 H 7.863998 4.051315 8.925877 2.148174 7.685904 47 H 10.907802 5.048991 13.172308 3.409716 11.036819 48 H 10.013954 5.899611 11.226276 3.410420 9.559588 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747124 5.236430 6.894889 6.474087 7.219176 34 H 6.980382 6.633225 8.245187 7.952940 8.684990 35 H 6.244669 4.596285 7.172962 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527694 5.374737 7.590540 6.620421 7.638534 38 H 6.927973 5.495556 7.831685 6.592100 7.692070 39 H 8.742165 7.056904 9.650063 8.146687 9.392403 40 H 11.161029 10.312165 12.409029 11.648303 12.641436 41 H 11.164568 9.507683 12.113043 10.597535 11.862565 42 H 9.276318 8.867378 10.476940 10.115793 10.868917 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764094 10.700653 9.687232 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545540 3.311540 0.000000 34 H 10.061048 2.564661 1.776593 0.000000 35 H 8.218614 3.060424 4.287395 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929387 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550873 4.311733 4.500791 4.652723 3.455633 40 H 14.000543 4.536936 6.138550 4.707838 6.437705 41 H 13.013056 5.810681 6.567383 6.204398 5.485204 42 H 12.186644 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584908 5.189836 5.964425 44 H 11.681129 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822081 6.887202 6.744228 46 H 4.593753 5.574949 4.866230 6.221980 3.671388 47 H 2.674453 8.946577 7.720601 9.031731 8.214098 48 H 2.673213 8.048942 7.045415 8.554816 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968907 4.805212 0.000000 39 H 3.118972 4.648928 2.380628 0.000000 40 H 4.945173 6.183515 5.997525 4.953115 0.000000 41 H 4.480427 6.246389 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550428 5.269240 4.181146 43 H 6.856024 5.696151 6.559567 8.254971 9.369473 44 H 7.139971 8.291926 3.748341 4.556130 6.652794 45 H 8.034674 6.818796 7.355957 9.205185 11.167684 46 H 5.409671 4.672190 4.714337 6.089527 9.581556 47 H 9.744999 8.545772 8.813011 10.686485 13.296457 48 H 7.740520 6.970333 6.780022 8.170736 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423528 7.522341 0.000000 44 H 5.465279 4.165525 9.284433 0.000000 45 H 11.571786 9.171213 2.215395 10.155157 0.000000 46 H 8.520335 8.398045 4.799521 8.139404 4.297821 47 H 13.148051 11.231537 4.669563 11.549699 2.454430 48 H 10.575620 10.628687 6.335642 9.836925 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095031940 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000000 -0.000000 0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2421 761. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000288 -0.000004095 -0.000002089 2 9 -0.000000213 -0.000003023 -0.000002058 3 9 0.000000214 0.000001963 -0.000002475 4 8 0.000000154 0.000001884 0.000000684 5 7 -0.000000378 -0.000001660 0.000003400 6 7 -0.000000047 -0.000000236 -0.000001319 7 7 0.000000031 0.000000066 0.000003991 8 7 -0.000000062 -0.000001780 0.000005082 9 7 0.000000119 0.000003279 0.000002466 10 6 -0.000000063 0.000000026 -0.000000251 11 6 0.000000104 -0.000000495 -0.000002321 12 6 -0.000000153 -0.000001878 0.000001254 13 6 0.000000033 0.000000583 -0.000000881 14 6 0.000000279 0.000001484 -0.000003796 15 6 -0.000000040 -0.000001443 -0.000001777 16 6 0.000000037 -0.000000936 -0.000001739 17 6 0.000000332 0.000002617 -0.000000509 18 6 -0.000000043 -0.000001485 -0.000000735 19 6 0.000000078 -0.000000570 -0.000002201 20 6 0.000000343 0.000003144 -0.000001176 21 6 -0.000000546 -0.000002467 0.000003250 22 6 -0.000000370 -0.000003744 -0.000001200 23 6 0.000000252 0.000001519 -0.000001932 24 6 -0.000000035 -0.000000504 -0.000000154 25 6 -0.000000570 0.000000212 0.000005800 26 6 -0.000000120 -0.000001727 0.000000302 27 6 0.000000137 0.000001727 0.000000068 28 6 -0.000000147 -0.000000778 0.000000943 29 6 0.000000223 0.000002716 0.000000783 30 6 -0.000000009 0.000001440 0.000001229 31 6 0.000000394 0.000002571 0.000001789 32 1 -0.000000024 -0.000001745 -0.000003216 33 1 -0.000000256 -0.000001967 0.000001968 34 1 -0.000000341 -0.000003401 0.000000521 35 1 0.000000368 0.000002742 -0.000002992 36 1 0.000000357 0.000002105 -0.000004215 37 1 0.000000304 0.000001067 -0.000005305 38 1 0.000000085 0.000001950 0.000002176 39 1 0.000000346 0.000003854 0.000000030 40 1 -0.000000058 -0.000001816 -0.000002909 41 1 0.000000466 0.000004734 -0.000000882 42 1 -0.000000457 -0.000004057 0.000002586 43 1 -0.000000409 -0.000004993 -0.000001074 44 1 -0.000000098 0.000001188 0.000006777 45 1 -0.000000341 -0.000003471 0.000000055 46 1 0.000000234 0.000002676 -0.000000185 47 1 -0.000000198 -0.000001725 0.000001244 48 1 0.000000374 0.000004450 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000041 Search for a local minimum. Step number 30 out of a maximum of 270 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 18 19 30 DE= -3.64D-12 DEPred=-1.92D-12 R= 1.89D+00 Trust test= 1.89D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00212 0.00356 0.00525 0.00528 Eigenvalues --- 0.00770 0.00984 0.01391 0.01477 0.01544 Eigenvalues --- 0.01654 0.01805 0.01897 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02127 0.02148 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02228 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02368 Eigenvalues --- 0.02462 0.02493 0.02830 0.03303 0.03898 Eigenvalues --- 0.04634 0.04946 0.05156 0.05411 0.05628 Eigenvalues --- 0.05672 0.05875 0.06215 0.06612 0.06985 Eigenvalues --- 0.07645 0.07738 0.08456 0.09279 0.12730 Eigenvalues --- 0.14607 0.15488 0.15829 0.15994 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16021 Eigenvalues --- 0.16031 0.16039 0.16142 0.16301 0.17040 Eigenvalues --- 0.17782 0.19227 0.19563 0.20950 0.22021 Eigenvalues --- 0.22503 0.22801 0.23267 0.23345 0.23945 Eigenvalues --- 0.24092 0.24357 0.24746 0.24933 0.24985 Eigenvalues --- 0.25169 0.25345 0.26047 0.26389 0.26921 Eigenvalues --- 0.27566 0.28516 0.29047 0.30267 0.30412 Eigenvalues --- 0.31921 0.32645 0.33195 0.33866 0.34399 Eigenvalues --- 0.34447 0.34534 0.34575 0.34855 0.35271 Eigenvalues --- 0.35318 0.35377 0.35422 0.35503 0.35557 Eigenvalues --- 0.35657 0.35810 0.35846 0.36146 0.36412 Eigenvalues --- 0.36836 0.39359 0.41498 0.41914 0.42261 Eigenvalues --- 0.42911 0.43002 0.44710 0.45165 0.45996 Eigenvalues --- 0.46342 0.46651 0.46889 0.47070 0.47470 Eigenvalues --- 0.47891 0.48177 0.48647 0.50833 0.51305 Eigenvalues --- 0.52202 0.52942 0.54535 0.55455 0.59429 Eigenvalues --- 0.63181 0.64943 1.22414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.42649610D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41730598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.374838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456140 2.590353 2 9 0 -3.561516 -1.046524 1.719352 3 9 0 -6.948022 -0.992606 -1.521171 4 8 0 -0.807828 0.398005 -1.195067 5 7 0 -2.256607 1.996816 0.866781 6 7 0 1.600754 -1.023361 0.196155 7 7 0 -2.030572 2.790642 -0.215518 8 7 0 -3.938110 3.410168 0.846235 9 7 0 8.794186 0.587665 -1.735467 10 6 0 -1.523821 -0.145861 -0.106062 11 6 0 -0.842257 -1.501086 0.250385 12 6 0 -1.427891 0.829458 1.089621 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760024 -2.410831 -0.970603 15 6 0 0.517309 -1.309247 0.857960 16 6 0 -3.939311 -0.823864 0.435116 17 6 0 -3.439441 -0.163466 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271899 -1.034651 0.121890 20 6 0 -4.766160 -0.362333 -2.155030 21 6 0 -3.399743 2.371829 1.469609 22 6 0 2.418075 -1.093435 2.365072 23 6 0 -5.660645 -0.795963 -1.188324 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068357 3.618017 -0.172628 26 6 0 5.138298 -0.426765 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369619 -0.127904 0.707344 29 6 0 5.358774 -0.115623 -1.500269 30 6 0 6.490895 0.030167 -0.683365 31 6 0 7.755399 0.336496 -1.260562 32 1 0 -1.480976 -1.970043 1.007380 33 1 0 -0.387938 1.150013 1.199252 34 1 0 -1.754783 0.369082 2.022759 35 1 0 -0.119990 -1.965654 -1.733768 36 1 0 -1.752110 -2.572891 -1.399689 37 1 0 -0.343197 -3.381902 -0.694751 38 1 0 -1.067580 1.334182 -1.263875 39 1 0 -2.718141 0.170980 -2.524827 40 1 0 -5.976011 -1.369680 0.873113 41 1 0 -5.106331 -0.186787 -3.168841 42 1 0 -3.783293 1.870611 2.347710 43 1 0 3.092248 -1.057006 3.208928 44 1 0 -3.189123 4.403489 -0.905456 45 1 0 5.064234 -0.544443 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242977 -0.014854 1.340721 48 1 0 5.450787 0.006657 -2.574349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429206 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497902 4.261842 6.304136 0.000000 5 N 4.899454 3.419296 6.053787 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123627 4.944739 7 N 5.805656 4.561946 6.340269 2.859953 1.361111 8 N 6.986592 4.557001 5.835118 4.799866 2.196688 9 N 9.349245 12.933279 15.822778 9.619079 11.440168 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503012 2.910022 6.372441 2.406331 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116497 6.372269 2.818196 5.004308 15 C 1.755722 4.177060 7.841664 2.980875 4.315640 16 C 5.210151 1.357044 3.592753 3.735860 3.312713 17 C 6.203377 3.617775 3.614998 2.755153 3.620468 18 C 2.543079 6.291351 9.970609 4.342765 5.732383 19 C 6.532764 2.340393 2.347510 4.869786 4.340120 20 C 7.367082 4.114623 2.357869 4.143433 4.582007 21 C 5.764392 3.431279 5.731882 4.208860 1.345658 22 C 1.710383 6.014538 10.140850 5.030450 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679160 11.131249 5.174391 6.776113 25 C 6.931924 5.057740 6.174804 4.064954 2.089881 26 C 4.687851 8.733814 12.415659 6.486654 7.791985 27 C 4.985235 8.162062 11.110501 5.012883 7.061428 28 C 6.062761 10.024742 13.530467 7.443889 8.885473 29 C 6.297773 9.529119 12.338022 6.195478 8.249810 30 C 6.763754 10.391500 13.503795 7.325878 9.098871 31 C 8.182476 11.784108 14.765671 8.563699 10.369307 32 H 2.792873 2.385045 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544521 2.078350 34 H 3.160223 2.315228 6.432991 3.354396 2.058551 35 H 4.442438 4.961143 6.900293 2.519961 5.198958 36 H 4.846393 3.915631 5.432271 3.124061 5.125781 37 H 3.965044 4.651824 7.072159 3.841080 5.918626 38 H 5.097819 4.559290 6.329277 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953781 2.578825 2.611433 5.840565 5.016703 41 H 8.319558 5.198080 2.599229 4.766014 5.401416 42 H 5.637767 2.992273 5.760362 4.855228 2.130692 43 H 2.443917 6.818469 11.098874 6.059936 6.589517 44 H 7.884546 6.060605 6.605019 4.668870 3.130892 45 H 4.405095 8.662550 12.625258 6.918088 7.888000 46 H 4.927899 7.580149 10.212190 4.181316 6.528142 47 H 6.756033 10.860238 14.509683 8.450807 9.721807 48 H 7.127419 10.038260 12.483517 6.420734 8.672141 6 7 8 9 10 6 N 0.000000 7 N 5.282293 0.000000 8 N 7.124451 2.269326 0.000000 9 N 7.620501 11.150728 13.294476 0.000000 10 C 3.259495 2.981916 4.402386 10.471594 0.000000 11 C 2.489872 4.477509 5.836074 10.058207 1.558275 12 C 3.661135 2.431636 3.608394 10.608036 1.545998 13 C 4.680477 3.328881 4.134686 11.886326 1.529507 14 C 2.976519 5.407380 6.876421 10.042854 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539492 16 C 5.548804 4.138993 4.253945 12.994068 2.566546 17 C 5.484102 3.630539 4.466854 12.256773 2.548535 18 C 1.377969 6.117319 7.905879 6.863435 4.428303 19 C 6.873063 5.025228 4.696817 14.280632 3.858756 20 C 6.819283 4.602869 4.891321 13.600056 3.841600 21 C 6.176890 2.211264 1.325361 12.733722 3.512917 22 C 2.318863 6.444839 7.936649 7.765005 4.747941 23 C 7.395702 5.194951 4.979769 14.531206 4.325186 24 C 2.452673 6.938041 8.890097 5.399677 5.567373 25 C 6.593860 1.327926 1.355638 12.342829 4.069004 26 C 3.742647 7.995572 9.862889 4.835583 6.807049 27 C 2.837416 6.982967 9.105798 4.835988 5.722004 28 C 4.879060 8.940513 10.898923 3.515379 7.935259 29 C 4.221915 8.043593 10.216132 3.514539 7.022453 30 C 5.079070 8.969643 11.069247 2.592850 8.037408 31 C 6.469227 10.142987 12.272906 1.169486 9.363198 32 H 3.324357 4.945873 5.916938 10.938191 2.137576 33 H 3.112018 2.718728 4.223346 9.656097 2.161797 34 H 4.066327 3.309063 3.924198 11.200571 2.202361 35 H 2.751995 5.345816 7.080532 9.272647 2.816348 36 H 4.023612 5.499753 6.754241 11.014818 2.759721 37 H 3.183609 6.416946 7.837746 10.016602 3.494623 38 H 3.848337 2.036585 4.123376 9.901218 1.933704 39 H 5.242427 3.559254 4.831638 11.546878 2.716102 40 H 7.614826 5.836085 5.196221 15.125958 4.720012 41 H 7.550367 5.200721 5.515765 13.995667 4.713456 42 H 6.480141 3.238615 2.156069 13.285754 3.897739 43 H 3.361917 7.264606 8.658170 7.724252 5.755644 44 H 7.321692 2.102269 2.148509 12.603537 4.910076 45 H 4.100908 8.245322 9.945346 5.638851 7.038491 46 H 2.460985 6.382500 8.544522 5.654582 5.007839 47 H 5.844810 9.812818 11.704359 3.497458 8.886343 48 H 4.853801 8.323784 10.556310 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591131 4.895285 18 C 3.667849 4.464956 5.896765 4.266633 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652778 6.155469 21 C 4.798616 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164426 6.528235 24 C 4.932408 5.641176 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017821 6.504781 6.180376 26 C 6.160012 6.687514 8.310155 6.611643 4.721868 27 C 5.226981 6.045394 7.131857 5.283637 4.131721 28 C 7.355650 7.865356 9.434778 7.671966 5.972252 29 C 6.590682 7.325267 8.410629 6.556540 5.515956 30 C 7.549288 8.154110 9.488078 7.656161 6.312958 31 C 8.920727 9.492059 10.793568 8.952336 7.719234 32 H 1.095866 2.801213 2.645488 2.150925 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733412 1.090666 2.894076 4.204483 3.055479 35 H 2.162027 4.182677 3.502287 1.090985 2.748467 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433827 2.692325 3.769048 3.741894 39 H 3.743868 3.893915 2.131656 3.593826 4.909425 40 H 5.173054 5.056529 3.427958 5.629370 6.493619 41 H 5.621460 5.718232 3.426277 5.354344 7.007165 42 H 4.941336 2.866131 3.708854 6.203395 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813001 7.234620 7.034389 45 H 6.337563 6.752524 8.532619 6.954120 4.842866 46 H 4.582059 5.547089 6.332713 4.472201 3.733281 47 H 8.292692 8.715495 10.397217 8.667811 6.866086 48 H 7.060794 7.836956 8.700505 6.854956 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402023 4.127221 6.924785 4.114052 4.741386 22 C 6.649343 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779515 1.463881 9.287583 9.147616 25 C 4.567080 4.128328 7.414533 5.156516 4.759794 26 C 9.123890 9.107474 2.503364 10.490134 10.477715 27 C 8.196402 7.623425 2.482276 9.482936 8.981699 28 C 10.335981 10.121266 3.772450 11.691445 11.500161 29 C 9.523745 8.803013 3.759300 10.792925 10.149083 30 C 10.524712 9.993337 4.270606 11.838310 11.359628 31 C 11.873838 11.218352 5.693958 13.172006 12.572903 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466971 3.699413 5.457706 5.719024 34 H 2.952269 4.199401 4.726599 4.237202 5.201662 35 H 4.538167 3.777494 4.084394 5.554494 4.933052 36 H 3.348053 2.966872 5.334114 4.131622 3.813346 37 H 4.555458 4.597585 4.284933 5.519837 5.550930 38 H 3.973736 2.853454 4.934859 5.020759 4.165551 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307953 4.620657 7.161734 3.951047 5.121205 43 H 7.562487 8.271601 2.221458 8.915675 9.539874 44 H 5.448407 4.657964 8.147853 5.913271 5.173156 45 H 9.206911 9.459472 2.733620 10.582634 10.810522 46 H 7.469889 6.706736 2.674711 8.704230 8.043516 47 H 11.248031 11.131845 4.647538 12.615374 12.512410 48 H 9.895483 8.926658 4.628922 11.105405 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830587 0.000000 23 C 4.712875 8.830676 0.000000 24 C 8.028246 2.531824 9.800388 0.000000 25 C 2.088000 7.664114 5.218698 8.241815 0.000000 26 C 8.987388 3.009909 11.079730 1.404592 9.261170 27 C 8.382012 3.777855 9.803213 1.404061 8.287391 28 C 10.112870 4.392608 12.197012 2.426395 10.192235 29 C 9.577015 4.954260 11.044808 2.426736 9.312317 30 C 10.389581 5.209924 12.190053 2.806827 10.223151 31 C 11.663345 6.608854 13.463950 4.230192 11.362468 32 H 4.769400 4.220707 4.865102 5.680621 5.927783 33 H 3.261426 3.777023 6.106455 4.772148 3.893295 34 H 2.650069 4.434961 5.188848 6.037259 4.135309 35 H 6.311273 4.899289 5.688985 4.866669 6.504414 36 H 5.949607 5.809703 4.298697 6.363653 6.447133 37 H 6.865300 4.714257 5.933461 5.295562 7.529806 38 H 3.740004 5.586803 5.063544 5.680811 3.226427 39 H 4.611272 7.203511 3.373359 7.386064 4.187786 40 H 4.581687 8.530119 2.162898 10.014567 5.867295 41 H 5.565445 9.384183 2.144949 9.807391 5.254252 42 H 1.081384 6.873343 4.810261 8.373904 3.149074 43 H 7.545071 1.080708 9.798832 2.938034 8.440605 44 H 3.132561 8.506069 5.763917 8.849479 1.081012 45 H 8.994422 2.702632 11.292887 2.164335 9.474919 46 H 7.864008 4.051315 8.925874 2.148174 7.685916 47 H 10.907812 5.048991 13.172307 3.409716 11.036829 48 H 10.013966 5.899611 11.226272 3.410420 9.559602 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715106 2.451267 2.450649 1.423365 32 H 6.801590 6.138925 8.069407 7.517271 8.391077 33 H 5.747131 5.236440 6.894897 6.474098 7.219185 34 H 6.980388 6.633232 8.245194 7.952947 8.684997 35 H 6.244668 4.596283 7.172961 5.787400 6.985016 36 H 7.692285 6.284693 8.739566 7.524158 8.673877 37 H 6.527692 5.374732 7.590537 6.620416 7.638530 38 H 6.927974 5.495560 7.831687 6.592105 7.692073 39 H 8.742161 7.056899 9.650058 8.146682 9.392398 40 H 11.161032 10.312165 12.409031 11.648303 12.641437 41 H 11.164564 9.507677 12.113038 10.597529 11.862559 42 H 9.276326 8.867387 10.476950 10.115803 10.868927 43 H 2.893405 4.318032 4.226382 5.310356 5.280406 44 H 9.868013 8.764106 10.700663 9.687246 10.624407 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394345 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545550 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911975 4.842243 1.770632 38 H 8.879209 4.030806 2.561801 3.493656 3.465205 39 H 10.550868 4.311733 4.500791 4.652724 3.455628 40 H 14.000544 4.536938 6.138549 4.707839 6.437701 41 H 13.013050 5.810682 6.567382 6.204400 5.485198 42 H 12.186655 4.674161 3.656044 2.544609 6.692921 43 H 6.607811 5.157017 4.584912 5.189840 5.964425 44 H 11.681143 6.870126 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822087 6.887207 6.744228 46 H 4.593754 5.574948 4.866241 6.221986 3.671385 47 H 2.674453 8.946577 7.720608 9.031737 8.214097 48 H 2.673213 8.048941 7.045426 8.554823 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118970 4.648925 2.380628 0.000000 40 H 4.945168 6.183513 5.997523 4.953115 0.000000 41 H 4.480423 6.246385 4.717388 2.499240 4.300345 42 H 6.157387 6.977086 4.550429 5.269242 4.181141 43 H 6.856023 5.696150 6.559566 8.254969 9.369478 44 H 7.139969 8.291925 3.748341 4.556130 6.652784 45 H 8.034674 6.818796 7.355956 9.205181 11.167688 46 H 5.409669 4.672185 4.714343 6.089522 9.581556 47 H 9.744998 8.545770 8.813012 10.686480 13.296460 48 H 7.740518 6.970327 6.780027 8.170731 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522347 0.000000 44 H 5.465276 4.165525 9.284438 0.000000 45 H 11.571783 9.171220 2.215395 10.155163 0.000000 46 H 8.520329 8.398054 4.799521 8.139416 4.297821 47 H 13.148046 11.231546 4.669564 11.549709 2.454430 48 H 10.575612 10.628698 6.335643 9.836940 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095389946 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3421 3126. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1461 435. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000319 -0.000004206 -0.000001970 2 9 -0.000000187 -0.000003034 -0.000001946 3 9 0.000000323 0.000001979 -0.000002435 4 8 0.000000167 0.000001792 0.000000666 5 7 -0.000000313 -0.000001550 0.000002911 6 7 0.000000073 -0.000000253 -0.000001154 7 7 -0.000000227 0.000000324 0.000004557 8 7 -0.000000509 -0.000001541 0.000005028 9 7 0.000000286 0.000003342 0.000002406 10 6 0.000000051 0.000000042 -0.000000247 11 6 0.000000007 -0.000000460 -0.000002386 12 6 -0.000000229 -0.000001866 0.000001309 13 6 0.000000147 0.000000538 -0.000000915 14 6 0.000000294 0.000001480 -0.000003803 15 6 -0.000000005 -0.000001296 -0.000001933 16 6 -0.000000078 -0.000001012 -0.000001773 17 6 0.000000219 0.000002625 -0.000000657 18 6 -0.000000093 -0.000001538 -0.000000918 19 6 -0.000000057 -0.000000560 -0.000002349 20 6 0.000000310 0.000003110 -0.000001064 21 6 -0.000000190 -0.000002710 0.000003647 22 6 -0.000000297 -0.000003627 -0.000001262 23 6 0.000000245 0.000001521 -0.000001916 24 6 -0.000000064 -0.000000519 -0.000000188 25 6 -0.000000036 -0.000000044 0.000005372 26 6 -0.000000211 -0.000001736 0.000000225 27 6 0.000000158 0.000001720 0.000000196 28 6 -0.000000088 -0.000000753 0.000000862 29 6 0.000000231 0.000002720 0.000000835 30 6 0.000000179 0.000001509 0.000001181 31 6 -0.000000063 0.000002411 0.000001961 32 1 -0.000000052 -0.000001750 -0.000003195 33 1 -0.000000282 -0.000001997 0.000001977 34 1 -0.000000331 -0.000003398 0.000000519 35 1 0.000000374 0.000002748 -0.000003002 36 1 0.000000362 0.000002100 -0.000004214 37 1 0.000000315 0.000001054 -0.000005308 38 1 0.000000100 0.000001921 0.000002165 39 1 0.000000353 0.000003849 0.000000060 40 1 -0.000000037 -0.000001811 -0.000002907 41 1 0.000000479 0.000004735 -0.000000871 42 1 -0.000000514 -0.000004052 0.000002680 43 1 -0.000000413 -0.000004985 -0.000001052 44 1 -0.000000182 0.000001253 0.000006760 45 1 -0.000000327 -0.000003472 0.000000073 46 1 0.000000280 0.000002682 -0.000000169 47 1 -0.000000218 -0.000001729 0.000001237 48 1 0.000000370 0.000004449 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 270 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 18 19 31 DE= -1.82D-11 DEPred=-1.37D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00361 0.00523 0.00530 Eigenvalues --- 0.00765 0.00985 0.01392 0.01473 0.01543 Eigenvalues --- 0.01652 0.01805 0.01897 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02368 Eigenvalues --- 0.02461 0.02485 0.02829 0.03332 0.03897 Eigenvalues --- 0.04573 0.04945 0.05152 0.05408 0.05628 Eigenvalues --- 0.05672 0.05873 0.06261 0.06630 0.06986 Eigenvalues --- 0.07651 0.07739 0.08450 0.09278 0.12743 Eigenvalues --- 0.14605 0.15474 0.15842 0.15993 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16024 Eigenvalues --- 0.16032 0.16038 0.16142 0.16313 0.17044 Eigenvalues --- 0.17785 0.19219 0.19518 0.20936 0.22024 Eigenvalues --- 0.22502 0.22804 0.23231 0.23348 0.23927 Eigenvalues --- 0.24096 0.24366 0.24751 0.24925 0.24978 Eigenvalues --- 0.25178 0.25351 0.26044 0.26390 0.26945 Eigenvalues --- 0.27573 0.28506 0.29036 0.30310 0.30429 Eigenvalues --- 0.31896 0.32646 0.33187 0.33878 0.34404 Eigenvalues --- 0.34449 0.34538 0.34579 0.34856 0.35264 Eigenvalues --- 0.35317 0.35378 0.35421 0.35507 0.35556 Eigenvalues --- 0.35657 0.35815 0.35846 0.36139 0.36412 Eigenvalues --- 0.36882 0.39433 0.41497 0.41878 0.42270 Eigenvalues --- 0.42901 0.43078 0.44684 0.45168 0.46022 Eigenvalues --- 0.46321 0.46651 0.46888 0.47068 0.47475 Eigenvalues --- 0.47899 0.48175 0.48660 0.50746 0.51350 Eigenvalues --- 0.52151 0.52940 0.54520 0.55409 0.59509 Eigenvalues --- 0.63304 0.64993 1.22341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.05093038D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41430836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 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0.00000 0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.045239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590351 2 9 0 -3.561514 -1.046526 1.719354 3 9 0 -6.948026 -0.992605 -1.521163 4 8 0 -0.807830 0.397999 -1.195072 5 7 0 -2.256601 1.996817 0.866778 6 7 0 1.600752 -1.023362 0.196154 7 7 0 -2.030564 2.790642 -0.215521 8 7 0 -3.938101 3.410174 0.846232 9 7 0 8.794184 0.587673 -1.735461 10 6 0 -1.523822 -0.145864 -0.106065 11 6 0 -0.842258 -1.501089 0.250383 12 6 0 -1.427888 0.829457 1.089617 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970605 15 6 0 0.517307 -1.309250 0.857957 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690138 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121894 20 6 0 -4.766165 -0.362333 -2.155026 21 6 0 -3.399736 2.371833 1.469607 22 6 0 2.418073 -1.093438 2.365071 23 6 0 -5.660649 -0.795963 -1.188319 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068348 3.618019 -0.172632 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131802 -0.414479 -0.932555 28 6 0 6.369616 -0.127903 0.707346 29 6 0 5.358773 -0.115617 -1.500267 30 6 0 6.490893 0.030171 -0.683362 31 6 0 7.755398 0.336503 -1.260558 32 1 0 -1.480977 -1.970046 1.007377 33 1 0 -0.387934 1.150008 1.199247 34 1 0 -1.754781 0.369082 2.022756 35 1 0 -0.119991 -1.965657 -1.733771 36 1 0 -1.752110 -2.572893 -1.399692 37 1 0 -0.343198 -3.381905 -0.694753 38 1 0 -1.067579 1.334177 -1.263880 39 1 0 -2.718146 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873119 41 1 0 -5.106338 -0.186787 -3.168836 42 1 0 -3.783286 1.870618 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189112 4.403492 -0.905460 45 1 0 5.064231 -0.544446 2.339142 46 1 0 3.253507 -0.527633 -1.558584 47 1 0 7.242974 -0.014853 1.340724 48 1 0 5.450786 0.006665 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429201 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899454 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944735 7 N 5.805657 4.561952 6.340276 2.859954 1.361111 8 N 6.986592 4.557009 5.835124 4.799866 2.196688 9 N 9.349244 12.933276 15.822781 9.619078 11.440157 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503012 2.910024 6.372442 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755722 4.177057 7.841663 2.980876 4.315638 16 C 5.210148 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291347 9.970609 4.342766 5.732378 19 C 6.532761 2.340393 2.347510 4.869786 4.340125 20 C 7.367081 4.114623 2.357868 4.143433 4.582009 21 C 5.764392 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014533 10.140848 5.030452 5.800615 23 C 7.480813 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679157 11.131250 5.174392 6.776106 25 C 6.931924 5.057747 6.174812 4.064954 2.089881 26 C 4.687851 8.733809 12.415659 6.486656 7.791977 27 C 4.985234 8.162059 11.110503 5.012883 7.061419 28 C 6.062761 10.024738 13.530468 7.443890 8.885465 29 C 6.297773 9.529116 12.338025 6.195477 8.249800 30 C 6.763753 10.391496 13.503797 7.325878 9.098862 31 C 8.182476 11.784105 14.765674 8.563698 10.369297 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160223 2.315229 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900298 2.519958 5.198958 36 H 4.846392 3.915633 5.432275 3.124058 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097821 4.559291 6.329279 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953777 2.578825 2.611433 5.840565 5.016708 41 H 8.319557 5.198080 2.599229 4.766015 5.401417 42 H 5.637766 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818464 11.098872 6.059938 6.589513 44 H 7.884547 6.060612 6.605027 4.668871 3.130892 45 H 4.405094 8.662545 12.625257 6.918090 7.887995 46 H 4.927899 7.580147 10.212193 4.181314 6.528133 47 H 6.756032 10.860234 14.509683 8.450808 9.721799 48 H 7.127419 10.038257 12.483521 6.420733 8.672131 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150716 13.294462 0.000000 10 C 3.259494 2.981918 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661131 2.431636 3.608394 10.608029 1.545998 13 C 4.680477 3.328886 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490282 8.878673 2.539491 16 C 5.548803 4.138999 4.253952 12.994067 2.566546 17 C 5.484104 3.630543 4.466855 12.256776 2.548535 18 C 1.377969 6.117313 7.905873 6.863435 4.428302 19 C 6.873063 5.025235 4.696825 14.280632 3.858757 20 C 6.819285 4.602874 4.891324 13.600060 3.841600 21 C 6.176886 2.211264 1.325361 12.733710 3.512918 22 C 2.318863 6.444835 7.936645 7.765004 4.747941 23 C 7.395703 5.194958 4.979774 14.531208 4.325187 24 C 2.452673 6.938033 8.890088 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069005 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982957 9.105788 4.835988 5.722003 28 C 4.879060 8.940504 10.898913 3.515379 7.935258 29 C 4.221915 8.043582 10.216120 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916941 10.938191 2.137576 33 H 3.112011 2.718728 4.223346 9.656088 2.161797 34 H 4.066323 3.309063 3.924198 11.200564 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499755 6.754245 11.014820 2.759721 37 H 3.183611 6.416947 7.837748 10.016605 3.494623 38 H 3.848335 2.036586 4.123376 9.901214 1.933704 39 H 5.242430 3.559256 4.831637 11.546882 2.716102 40 H 7.614825 5.836092 5.196230 15.125957 4.720012 41 H 7.550369 5.200725 5.515767 13.995673 4.713456 42 H 6.480137 3.238615 2.156069 13.285743 3.897740 43 H 3.361917 7.264602 8.658165 7.724251 5.755644 44 H 7.321687 2.102269 2.148509 12.603522 4.910077 45 H 4.100908 8.245315 9.945339 5.638850 7.038490 46 H 2.460985 6.382489 8.544512 5.654582 5.007837 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821308 4.502871 17 C 3.561603 3.647800 1.396624 3.591134 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641170 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180374 26 C 6.160012 6.687509 8.310154 6.611644 4.721868 27 C 5.226981 6.045387 7.131857 5.283640 4.131721 28 C 7.355650 7.865351 9.434778 7.671967 5.972251 29 C 6.590683 7.325260 8.410629 6.556543 5.515956 30 C 7.549288 8.154103 9.488078 7.656162 6.312958 31 C 8.920727 9.492052 10.793568 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055477 35 H 2.162027 4.182676 3.502289 1.090985 2.748467 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692327 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909427 40 H 5.173053 5.056530 3.427958 5.629372 6.493617 41 H 5.621461 5.718232 3.426277 5.354348 7.007166 42 H 4.941338 2.866131 3.708856 6.203398 5.552118 43 H 4.942723 5.336838 7.144103 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752520 8.532618 6.954120 4.842866 46 H 4.582060 5.547082 6.332713 4.472203 3.733281 47 H 8.292691 8.715490 10.397217 8.667812 6.866085 48 H 7.060795 7.836949 8.700505 6.854959 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656483 6.785486 0.000000 19 C 1.385039 2.785720 8.014892 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924779 4.114058 4.741388 22 C 6.649340 7.239750 1.376702 8.010679 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941557 7.779517 1.463881 9.287582 9.147618 25 C 4.567087 4.128331 7.414526 5.156524 4.759798 26 C 9.123888 9.107476 2.503364 10.490132 10.477716 27 C 8.196401 7.623427 2.482276 9.482936 8.981702 28 C 10.335979 10.121268 3.772450 11.691444 11.500164 29 C 9.523744 8.803015 3.759300 10.792926 10.149086 30 C 10.524711 9.993340 4.270606 11.838310 11.359631 31 C 11.873836 11.218355 5.693958 13.172005 12.572907 32 H 2.772115 3.860977 4.307461 4.003766 4.835080 33 H 4.134290 4.466972 3.699407 5.457706 5.719024 34 H 2.952269 4.199400 4.726595 4.237201 5.201661 35 H 4.538169 3.777498 4.084395 5.554497 4.933056 36 H 3.348055 2.966874 5.334115 4.131626 3.813350 37 H 4.555459 4.597588 4.284934 5.519839 5.550933 38 H 3.973737 2.853455 4.934858 5.020761 4.165553 39 H 3.352944 1.084761 6.559276 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883605 3.402234 1.083672 42 H 3.307958 4.620657 7.161728 3.951053 5.121206 43 H 7.562484 8.271602 2.221458 8.915672 9.539874 44 H 5.448414 4.657968 8.147847 5.913279 5.173162 45 H 9.206908 9.459473 2.733620 10.582632 10.810523 46 H 7.469889 6.706739 2.674711 8.704231 8.043520 47 H 11.248028 11.131848 4.647537 12.615373 12.512412 48 H 9.895483 8.926661 4.628922 11.105406 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830583 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028238 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218705 8.241807 0.000000 26 C 8.987380 3.009908 11.079730 1.404592 9.261161 27 C 8.382003 3.777855 9.803215 1.404061 8.287380 28 C 10.112861 4.392608 12.197013 2.426395 10.192225 29 C 9.577005 4.954259 11.044810 2.426735 9.312304 30 C 10.389571 5.209923 12.190055 2.806827 10.223139 31 C 11.663334 6.608854 13.463952 4.230191 11.362455 32 H 4.769403 4.220707 4.865101 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772141 3.893295 34 H 2.650069 4.434958 5.188847 6.037253 4.135309 35 H 6.311274 4.899289 5.688989 4.866671 6.504414 36 H 5.949611 5.809704 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933464 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203513 3.373359 7.386067 4.187786 40 H 4.581694 8.530116 2.162898 10.014565 5.867304 41 H 5.565446 9.384184 2.144949 9.807394 5.254255 42 H 1.081384 6.873338 4.810263 8.373897 3.149074 43 H 7.545066 1.080708 9.798830 2.938033 8.440601 44 H 3.132561 8.506064 5.763925 8.849470 1.081012 45 H 8.994415 2.702631 11.292886 2.164335 9.474912 46 H 7.863999 4.051314 8.925876 2.148174 7.685905 47 H 10.907803 5.048991 13.172307 3.409716 11.036819 48 H 10.013955 5.899611 11.226276 3.410420 9.559589 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747124 5.236431 6.894890 6.474088 7.219176 34 H 6.980383 6.633226 8.245188 7.952941 8.684991 35 H 6.244669 4.596285 7.172962 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374736 7.590539 6.620420 7.638533 38 H 6.927973 5.495556 7.831685 6.592100 7.692070 39 H 8.742165 7.056903 9.650063 8.146686 9.392403 40 H 11.161029 10.312164 12.409029 11.648303 12.641436 41 H 11.164568 9.507682 12.113042 10.597534 11.862564 42 H 9.276318 8.867378 10.476941 10.115794 10.868918 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764095 10.700653 9.687233 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545541 3.311540 0.000000 34 H 10.061049 2.564661 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929386 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561802 3.493656 3.465203 39 H 10.550872 4.311733 4.500791 4.652723 3.455632 40 H 14.000543 4.536936 6.138550 4.707839 6.437704 41 H 13.013055 5.810681 6.567383 6.204398 5.485203 42 H 12.186645 4.674164 3.656044 2.544609 6.692923 43 H 6.607810 5.157017 4.584909 5.189837 5.964425 44 H 11.681130 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822082 6.887202 6.744228 46 H 4.593753 5.574948 4.866231 6.221980 3.671388 47 H 2.674453 8.946576 7.720601 9.031732 8.214098 48 H 2.673213 8.048942 7.045416 8.554817 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648928 2.380628 0.000000 40 H 4.945172 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246389 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550429 5.269241 4.181148 43 H 6.856023 5.696150 6.559567 8.254971 9.369474 44 H 7.139971 8.291926 3.748341 4.556131 6.652794 45 H 8.034674 6.818796 7.355956 9.205185 11.167684 46 H 5.409671 4.672190 4.714337 6.089526 9.581556 47 H 9.744999 8.545772 8.813010 10.686485 13.296457 48 H 7.740520 6.970332 6.780022 8.170735 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522342 0.000000 44 H 5.465280 4.165525 9.284434 0.000000 45 H 11.571785 9.171213 2.215395 10.155156 0.000000 46 H 8.520334 8.398046 4.799521 8.139404 4.297821 47 H 13.148050 11.231537 4.669563 11.549699 2.454430 48 H 10.575618 10.628689 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094700580 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1854. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2050 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000366 -0.000004141 -0.000001967 2 9 -0.000000179 -0.000003028 -0.000001997 3 9 0.000000307 0.000001974 -0.000002442 4 8 0.000000098 0.000001929 0.000000716 5 7 -0.000000156 -0.000001443 0.000002888 6 7 0.000000104 -0.000000235 -0.000001122 7 7 -0.000000288 0.000000029 0.000004402 8 7 -0.000000483 -0.000001473 0.000005101 9 7 0.000000234 0.000003310 0.000002416 10 6 0.000000024 0.000000076 -0.000000258 11 6 0.000000027 -0.000000511 -0.000002362 12 6 -0.000000267 -0.000001790 0.000001304 13 6 0.000000134 0.000000586 -0.000000887 14 6 0.000000290 0.000001470 -0.000003815 15 6 0.000000024 -0.000001405 -0.000001913 16 6 -0.000000060 -0.000000968 -0.000001718 17 6 0.000000226 0.000002628 -0.000000633 18 6 -0.000000161 -0.000001494 -0.000000970 19 6 0.000000030 -0.000000563 -0.000002281 20 6 0.000000322 0.000003115 -0.000001080 21 6 -0.000000323 -0.000002816 0.000003478 22 6 -0.000000228 -0.000003692 -0.000001261 23 6 0.000000225 0.000001529 -0.000001987 24 6 -0.000000061 -0.000000514 -0.000000127 25 6 -0.000000032 -0.000000011 0.000005525 26 6 -0.000000236 -0.000001747 0.000000240 27 6 0.000000149 0.000001723 0.000000180 28 6 -0.000000114 -0.000000774 0.000000960 29 6 0.000000192 0.000002711 0.000000800 30 6 0.000000112 0.000001475 0.000001141 31 6 0.000000141 0.000002504 0.000001906 32 1 -0.000000044 -0.000001760 -0.000003187 33 1 -0.000000265 -0.000001994 0.000001967 34 1 -0.000000338 -0.000003423 0.000000525 35 1 0.000000371 0.000002751 -0.000002986 36 1 0.000000349 0.000002109 -0.000004212 37 1 0.000000305 0.000001066 -0.000005296 38 1 0.000000109 0.000001904 0.000002166 39 1 0.000000364 0.000003850 0.000000057 40 1 -0.000000045 -0.000001815 -0.000002903 41 1 0.000000482 0.000004734 -0.000000869 42 1 -0.000000517 -0.000004051 0.000002635 43 1 -0.000000426 -0.000004996 -0.000001049 44 1 -0.000000175 0.000001228 0.000006799 45 1 -0.000000311 -0.000003464 0.000000052 46 1 0.000000270 0.000002681 -0.000000182 47 1 -0.000000193 -0.000001724 0.000001245 48 1 0.000000378 0.000004450 0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000030 Search for a local minimum. Step number 32 out of a maximum of 270 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 18 19 32 DE= -6.82D-12 DEPred=-1.05D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00211 0.00353 0.00523 0.00529 Eigenvalues --- 0.00768 0.00985 0.01393 0.01471 0.01546 Eigenvalues --- 0.01650 0.01806 0.01897 0.02030 0.02042 Eigenvalues --- 0.02108 0.02119 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02367 Eigenvalues --- 0.02461 0.02482 0.02829 0.03318 0.03896 Eigenvalues --- 0.04617 0.04947 0.05155 0.05414 0.05628 Eigenvalues --- 0.05672 0.05876 0.06302 0.06649 0.06987 Eigenvalues --- 0.07645 0.07745 0.08449 0.09271 0.12741 Eigenvalues --- 0.14596 0.15464 0.15845 0.15993 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16024 Eigenvalues --- 0.16035 0.16042 0.16146 0.16322 0.17043 Eigenvalues --- 0.17786 0.19217 0.19500 0.20937 0.22023 Eigenvalues --- 0.22497 0.22803 0.23280 0.23342 0.23931 Eigenvalues --- 0.24098 0.24364 0.24763 0.24922 0.24975 Eigenvalues --- 0.25185 0.25358 0.26048 0.26396 0.26966 Eigenvalues --- 0.27566 0.28558 0.29051 0.30304 0.30420 Eigenvalues --- 0.31881 0.32646 0.33182 0.33892 0.34408 Eigenvalues --- 0.34452 0.34541 0.34582 0.34859 0.35265 Eigenvalues --- 0.35318 0.35379 0.35419 0.35507 0.35554 Eigenvalues --- 0.35656 0.35819 0.35847 0.36135 0.36412 Eigenvalues --- 0.36919 0.39373 0.41491 0.41874 0.42274 Eigenvalues --- 0.42912 0.43077 0.44667 0.45177 0.46028 Eigenvalues --- 0.46329 0.46655 0.46897 0.47062 0.47467 Eigenvalues --- 0.47881 0.48176 0.48684 0.50619 0.51369 Eigenvalues --- 0.52149 0.52938 0.54508 0.55372 0.59516 Eigenvalues --- 0.63354 0.64977 1.22294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.65997884D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41614937D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87966 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 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D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.455341D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761844 -1.456140 2.590353 2 9 0 -3.561516 -1.046525 1.719352 3 9 0 -6.948022 -0.992607 -1.521170 4 8 0 -0.807828 0.398005 -1.195067 5 7 0 -2.256607 1.996817 0.866781 6 7 0 1.600754 -1.023361 0.196154 7 7 0 -2.030571 2.790642 -0.215518 8 7 0 -3.938109 3.410170 0.846235 9 7 0 8.794186 0.587665 -1.735466 10 6 0 -1.523821 -0.145861 -0.106062 11 6 0 -0.842257 -1.501086 0.250385 12 6 0 -1.427891 0.829458 1.089621 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760024 -2.410831 -0.970603 15 6 0 0.517309 -1.309247 0.857959 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439442 -0.163466 -1.786871 18 6 0 2.690140 -0.895105 1.030172 19 6 0 -5.271899 -1.034652 0.121890 20 6 0 -4.766161 -0.362333 -2.155030 21 6 0 -3.399743 2.371830 1.469609 22 6 0 2.418075 -1.093435 2.365071 23 6 0 -5.660646 -0.795963 -1.188324 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068356 3.618017 -0.172629 26 6 0 5.138298 -0.426765 1.262580 27 6 0 4.131803 -0.414482 -0.932556 28 6 0 6.369618 -0.127904 0.707344 29 6 0 5.358774 -0.115622 -1.500269 30 6 0 6.490895 0.030167 -0.683365 31 6 0 7.755399 0.336496 -1.260562 32 1 0 -1.480976 -1.970043 1.007380 33 1 0 -0.387938 1.150012 1.199252 34 1 0 -1.754784 0.369082 2.022759 35 1 0 -0.119991 -1.965654 -1.733769 36 1 0 -1.752110 -2.572891 -1.399689 37 1 0 -0.343197 -3.381902 -0.694751 38 1 0 -1.067580 1.334182 -1.263875 39 1 0 -2.718142 0.170980 -2.524827 40 1 0 -5.976011 -1.369682 0.873113 41 1 0 -5.106331 -0.186788 -3.168841 42 1 0 -3.783293 1.870613 2.347710 43 1 0 3.092248 -1.057006 3.208927 44 1 0 -3.189121 4.403490 -0.905456 45 1 0 5.064233 -0.544443 2.339140 46 1 0 3.253508 -0.527637 -1.558584 47 1 0 7.242977 -0.014854 1.340721 48 1 0 5.450787 0.006658 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429206 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899455 3.419297 6.053788 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123627 4.944739 7 N 5.805656 4.561947 6.340270 2.859952 1.361111 8 N 6.986593 4.557004 5.835120 4.799866 2.196688 9 N 9.349244 12.933279 15.822778 9.619079 11.440167 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503012 2.910022 6.372441 2.406331 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372269 2.818196 5.004308 15 C 1.755723 4.177060 7.841664 2.980875 4.315640 16 C 5.210151 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291351 9.970609 4.342765 5.732383 19 C 6.532765 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143433 4.582007 21 C 5.764393 3.431281 5.731883 4.208860 1.345658 22 C 1.710383 6.014538 10.140849 5.030450 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679160 11.131249 5.174391 6.776113 25 C 6.931924 5.057742 6.174807 4.064954 2.089880 26 C 4.687851 8.733814 12.415658 6.486654 7.791984 27 C 4.985234 8.162062 11.110501 5.012884 7.061427 28 C 6.062761 10.024742 13.530467 7.443889 8.885473 29 C 6.297773 9.529120 12.338022 6.195478 8.249809 30 C 6.763753 10.391500 13.503795 7.325879 9.098871 31 C 8.182476 11.784108 14.765671 8.563699 10.369307 32 H 2.792872 2.385045 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900292 2.519961 5.198958 36 H 4.846393 3.915630 5.432270 3.124061 5.125781 37 H 3.965044 4.651823 7.072158 3.841080 5.918626 38 H 5.097819 4.559290 6.329278 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953781 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766014 5.401416 42 H 5.637768 2.992275 5.760363 4.855228 2.130692 43 H 2.443917 6.818469 11.098874 6.059936 6.589517 44 H 7.884546 6.060607 6.605021 4.668870 3.130892 45 H 4.405094 8.662550 12.625258 6.918088 7.888000 46 H 4.927899 7.580149 10.212190 4.181317 6.528141 47 H 6.756032 10.860238 14.509682 8.450807 9.721807 48 H 7.127419 10.038260 12.483517 6.420735 8.672141 6 7 8 9 10 6 N 0.000000 7 N 5.282292 0.000000 8 N 7.124451 2.269326 0.000000 9 N 7.620501 11.150727 13.294475 0.000000 10 C 3.259496 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661135 2.431635 3.608394 10.608036 1.545998 13 C 4.680477 3.328881 4.134687 11.886326 1.529507 14 C 2.976519 5.407380 6.876422 10.042854 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539492 16 C 5.548804 4.138994 4.253947 12.994068 2.566546 17 C 5.484103 3.630540 4.466854 12.256773 2.548535 18 C 1.377969 6.117318 7.905879 6.863435 4.428303 19 C 6.873064 5.025229 4.696820 14.280632 3.858757 20 C 6.819283 4.602869 4.891323 13.600056 3.841600 21 C 6.176890 2.211264 1.325361 12.733721 3.512917 22 C 2.318863 6.444839 7.936649 7.765004 4.747941 23 C 7.395702 5.194952 4.979771 14.531206 4.325187 24 C 2.452673 6.938040 8.890096 5.399677 5.567373 25 C 6.593859 1.327926 1.355638 12.342827 4.069004 26 C 3.742647 7.995571 9.862889 4.835583 6.807049 27 C 2.837416 6.982966 9.105797 4.835988 5.722004 28 C 4.879060 8.940512 10.898922 3.515379 7.935259 29 C 4.221914 8.043592 10.216131 3.514539 7.022453 30 C 5.079070 8.969642 11.069246 2.592850 8.037409 31 C 6.469227 10.142985 12.272905 1.169486 9.363198 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112017 2.718728 4.223346 9.656097 2.161797 34 H 4.066327 3.309063 3.924198 11.200572 2.202360 35 H 2.751996 5.345816 7.080532 9.272647 2.816348 36 H 4.023612 5.499753 6.754242 11.014818 2.759721 37 H 3.183609 6.416945 7.837747 10.016601 3.494623 38 H 3.848337 2.036585 4.123376 9.901218 1.933704 39 H 5.242428 3.559253 4.831638 11.546878 2.716102 40 H 7.614826 5.836087 5.196225 15.125958 4.720012 41 H 7.550367 5.200721 5.515766 13.995668 4.713456 42 H 6.480141 3.238615 2.156069 13.285754 3.897740 43 H 3.361917 7.264606 8.658170 7.724251 5.755644 44 H 7.321691 2.102269 2.148509 12.603535 4.910076 45 H 4.100907 8.245321 9.945346 5.638851 7.038490 46 H 2.460985 6.382499 8.544521 5.654582 5.007839 47 H 5.844810 9.812817 11.704358 3.497458 8.886343 48 H 4.853801 8.323783 10.556309 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591131 4.895285 18 C 3.667849 4.464956 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841944 5.842271 20 C 4.741286 4.805431 2.441101 4.652778 6.155469 21 C 4.798616 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077789 5.074174 2.795749 5.164425 6.528235 24 C 4.932408 5.641176 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504780 6.180375 26 C 6.160012 6.687514 8.310155 6.611643 4.721867 27 C 5.226981 6.045394 7.131857 5.283638 4.131721 28 C 7.355650 7.865356 9.434778 7.671966 5.972251 29 C 6.590683 7.325267 8.410629 6.556541 5.515956 30 C 7.549288 8.154110 9.488078 7.656161 6.312958 31 C 8.920727 9.492059 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182677 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433827 2.692326 3.769048 3.741894 39 H 3.743868 3.893915 2.131656 3.593826 4.909425 40 H 5.173053 5.056529 3.427958 5.629369 6.493619 41 H 5.621460 5.718232 3.426277 5.354344 7.007165 42 H 4.941337 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336841 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234620 7.034389 45 H 6.337562 6.752524 8.532619 6.954120 4.842866 46 H 4.582059 5.547089 6.332713 4.472201 3.733281 47 H 8.292691 8.715496 10.397217 8.667811 6.866085 48 H 7.060795 7.836956 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402025 4.127222 6.924785 4.114054 4.741387 22 C 6.649343 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287583 9.147616 25 C 4.567082 4.128329 7.414532 5.156518 4.759795 26 C 9.123890 9.107474 2.503364 10.490134 10.477715 27 C 8.196402 7.623425 2.482276 9.482937 8.981699 28 C 10.335981 10.121266 3.772449 11.691445 11.500162 29 C 9.523745 8.803013 3.759300 10.792925 10.149083 30 C 10.524712 9.993338 4.270606 11.838311 11.359628 31 C 11.873838 11.218352 5.693958 13.172006 12.572904 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699413 5.457706 5.719024 34 H 2.952269 4.199400 4.726600 4.237201 5.201661 35 H 4.538167 3.777494 4.084395 5.554493 4.933051 36 H 3.348052 2.966872 5.334115 4.131622 3.813346 37 H 4.555458 4.597586 4.284933 5.519836 5.550930 38 H 3.973736 2.853455 4.934859 5.020759 4.165552 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307955 4.620657 7.161734 3.951050 5.121206 43 H 7.562487 8.271602 2.221458 8.915675 9.539874 44 H 5.448409 4.657965 8.147851 5.913273 5.173157 45 H 9.206911 9.459472 2.733620 10.582634 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043517 47 H 11.248031 11.131846 4.647537 12.615374 12.512410 48 H 9.895484 8.926659 4.628922 11.105406 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830587 0.000000 23 C 4.712876 8.830676 0.000000 24 C 8.028246 2.531823 9.800388 0.000000 25 C 2.088000 7.664113 5.218700 8.241814 0.000000 26 C 8.987387 3.009908 11.079730 1.404592 9.261169 27 C 8.382011 3.777854 9.803213 1.404061 8.287390 28 C 10.112870 4.392608 12.197012 2.426395 10.192234 29 C 9.577015 4.954259 11.044808 2.426735 9.312315 30 C 10.389581 5.209923 12.190054 2.806827 10.223150 31 C 11.663344 6.608854 13.463950 4.230191 11.362467 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777023 6.106455 4.772148 3.893295 34 H 2.650068 4.434962 5.188848 6.037259 4.135309 35 H 6.311273 4.899289 5.688984 4.866670 6.504414 36 H 5.949607 5.809703 4.298697 6.363653 6.447133 37 H 6.865301 4.714256 5.933461 5.295562 7.529806 38 H 3.740004 5.586803 5.063544 5.680811 3.226426 39 H 4.611272 7.203511 3.373359 7.386064 4.187786 40 H 4.581689 8.530119 2.162898 10.014567 5.867297 41 H 5.565445 9.384183 2.144949 9.807391 5.254253 42 H 1.081384 6.873343 4.810262 8.373904 3.149074 43 H 7.545071 1.080708 9.798832 2.938033 8.440605 44 H 3.132561 8.506068 5.763919 8.849478 1.081012 45 H 8.994422 2.702631 11.292887 2.164335 9.474918 46 H 7.864007 4.051314 8.925874 2.148174 7.685915 47 H 10.907811 5.048990 13.172307 3.409716 11.036828 48 H 10.013965 5.899611 11.226273 3.410420 9.559601 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747131 5.236440 6.894897 6.474098 7.219185 34 H 6.980388 6.633232 8.245194 7.952948 8.684998 35 H 6.244668 4.596284 7.172962 5.787401 6.985016 36 H 7.692285 6.284694 8.739566 7.524159 8.673878 37 H 6.527691 5.374733 7.590537 6.620417 7.638530 38 H 6.927974 5.495560 7.831687 6.592105 7.692073 39 H 8.742161 7.056900 9.650059 8.146682 9.392399 40 H 11.161032 10.312165 12.409031 11.648303 12.641437 41 H 11.164564 9.507678 12.113038 10.597530 11.862559 42 H 9.276326 8.867387 10.476950 10.115803 10.868927 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868011 8.764104 10.700662 9.687244 10.624405 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545550 3.311540 0.000000 34 H 10.061056 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513132 1.773178 37 H 8.929383 2.486993 4.911975 4.842244 1.770632 38 H 8.879209 4.030806 2.561802 3.493656 3.465205 39 H 10.550868 4.311733 4.500791 4.652724 3.455628 40 H 14.000544 4.536938 6.138549 4.707839 6.437700 41 H 13.013050 5.810682 6.567382 6.204399 5.485197 42 H 12.186655 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584912 5.189841 5.964425 44 H 11.681142 6.870126 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822087 6.887207 6.744228 46 H 4.593753 5.574948 4.866241 6.221987 3.671386 47 H 2.674453 8.946576 7.720608 9.031738 8.214098 48 H 2.673213 8.048942 7.045426 8.554823 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118971 4.648926 2.380629 0.000000 40 H 4.945167 6.183512 5.997524 4.953115 0.000000 41 H 4.480423 6.246385 4.717389 2.499240 4.300345 42 H 6.157388 6.977087 4.550429 5.269242 4.181144 43 H 6.856023 5.696150 6.559566 8.254969 9.369478 44 H 7.139969 8.291924 3.748340 4.556130 6.652787 45 H 8.034674 6.818795 7.355956 9.205181 11.167688 46 H 5.409670 4.672186 4.714343 6.089523 9.581556 47 H 9.744998 8.545770 8.813012 10.686481 13.296460 48 H 7.740518 6.970328 6.780027 8.170731 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522347 0.000000 44 H 5.465277 4.165525 9.284437 0.000000 45 H 11.571783 9.171220 2.215395 10.155162 0.000000 46 H 8.520330 8.398054 4.799521 8.139414 4.297821 47 H 13.148046 11.231546 4.669563 11.549708 2.454430 48 H 10.575613 10.628698 6.335642 9.836938 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094969794 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2050 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000258 -0.000004164 -0.000002090 2 9 -0.000000211 -0.000003019 -0.000002029 3 9 0.000000267 0.000001970 -0.000002452 4 8 0.000000178 0.000001743 0.000000671 5 7 -0.000000329 -0.000001659 0.000003131 6 7 -0.000000070 -0.000000275 -0.000001246 7 7 -0.000000120 0.000000334 0.000004399 8 7 -0.000000280 -0.000001718 0.000005025 9 7 0.000000195 0.000003318 0.000002448 10 6 0.000000036 0.000000000 -0.000000273 11 6 0.000000054 -0.000000463 -0.000002351 12 6 -0.000000196 -0.000001942 0.000001305 13 6 0.000000066 0.000000535 -0.000000888 14 6 0.000000289 0.000001483 -0.000003802 15 6 -0.000000120 -0.000001332 -0.000001876 16 6 -0.000000021 -0.000000997 -0.000001756 17 6 0.000000267 0.000002617 -0.000000591 18 6 -0.000000078 -0.000001538 -0.000000791 19 6 0.000000031 -0.000000561 -0.000002271 20 6 0.000000335 0.000003129 -0.000001115 21 6 -0.000000372 -0.000002504 0.000003533 22 6 -0.000000329 -0.000003661 -0.000001149 23 6 0.000000215 0.000001516 -0.000001916 24 6 -0.000000023 -0.000000510 -0.000000160 25 6 -0.000000311 0.000000089 0.000005495 26 6 -0.000000099 -0.000001719 0.000000279 27 6 0.000000174 0.000001734 0.000000072 28 6 -0.000000110 -0.000000756 0.000000862 29 6 0.000000277 0.000002728 0.000000825 30 6 0.000000120 0.000001494 0.000001208 31 6 0.000000101 0.000002453 0.000001887 32 1 -0.000000025 -0.000001731 -0.000003218 33 1 -0.000000253 -0.000001973 0.000001980 34 1 -0.000000338 -0.000003376 0.000000498 35 1 0.000000373 0.000002745 -0.000003005 36 1 0.000000371 0.000002102 -0.000004213 37 1 0.000000312 0.000001061 -0.000005311 38 1 0.000000083 0.000001955 0.000002172 39 1 0.000000362 0.000003854 0.000000051 40 1 -0.000000050 -0.000001814 -0.000002908 41 1 0.000000470 0.000004737 -0.000000888 42 1 -0.000000459 -0.000004029 0.000002606 43 1 -0.000000412 -0.000004986 -0.000001060 44 1 -0.000000153 0.000001211 0.000006783 45 1 -0.000000332 -0.000003473 0.000000075 46 1 0.000000236 0.000002676 -0.000000190 47 1 -0.000000228 -0.000001731 0.000001234 48 1 0.000000363 0.000004448 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000027 Search for a local minimum. Step number 33 out of a maximum of 270 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 18 19 33 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00358 0.00521 0.00531 Eigenvalues --- 0.00765 0.00986 0.01394 0.01468 0.01545 Eigenvalues --- 0.01649 0.01806 0.01897 0.02030 0.02042 Eigenvalues --- 0.02108 0.02120 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02367 Eigenvalues --- 0.02460 0.02476 0.02828 0.03342 0.03895 Eigenvalues --- 0.04565 0.04946 0.05155 0.05411 0.05628 Eigenvalues --- 0.05672 0.05874 0.06334 0.06666 0.06988 Eigenvalues --- 0.07651 0.07748 0.08443 0.09273 0.12748 Eigenvalues --- 0.14585 0.15451 0.15841 0.15992 0.16000 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16025 Eigenvalues --- 0.16033 0.16040 0.16145 0.16336 0.17048 Eigenvalues --- 0.17799 0.19209 0.19469 0.20923 0.22024 Eigenvalues --- 0.22496 0.22806 0.23225 0.23350 0.23909 Eigenvalues --- 0.24100 0.24363 0.24772 0.24920 0.24978 Eigenvalues --- 0.25192 0.25368 0.26044 0.26407 0.26993 Eigenvalues --- 0.27566 0.28545 0.29054 0.30342 0.30423 Eigenvalues --- 0.31883 0.32660 0.33176 0.33902 0.34409 Eigenvalues --- 0.34453 0.34541 0.34582 0.34861 0.35262 Eigenvalues --- 0.35318 0.35378 0.35419 0.35505 0.35554 Eigenvalues --- 0.35656 0.35818 0.35845 0.36130 0.36421 Eigenvalues --- 0.36895 0.39463 0.41498 0.41848 0.42271 Eigenvalues --- 0.42878 0.43065 0.44676 0.45180 0.46023 Eigenvalues --- 0.46323 0.46655 0.46894 0.47075 0.47468 Eigenvalues --- 0.47891 0.48196 0.48679 0.50693 0.51377 Eigenvalues --- 0.52173 0.52944 0.54508 0.55374 0.59524 Eigenvalues --- 0.63400 0.64989 1.22283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.39574270D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41415580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.429616D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590351 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948026 -0.992605 -1.521163 4 8 0 -0.807829 0.397999 -1.195072 5 7 0 -2.256601 1.996817 0.866778 6 7 0 1.600752 -1.023363 0.196154 7 7 0 -2.030564 2.790642 -0.215521 8 7 0 -3.938101 3.410174 0.846233 9 7 0 8.794184 0.587673 -1.735462 10 6 0 -1.523822 -0.145864 -0.106065 11 6 0 -0.842258 -1.501089 0.250383 12 6 0 -1.427888 0.829457 1.089617 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970605 15 6 0 0.517307 -1.309251 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690138 -0.895107 1.030172 19 6 0 -5.271900 -1.034652 0.121894 20 6 0 -4.766165 -0.362333 -2.155026 21 6 0 -3.399736 2.371833 1.469607 22 6 0 2.418073 -1.093438 2.365071 23 6 0 -5.660649 -0.795962 -1.188319 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618019 -0.172632 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369616 -0.127902 0.707346 29 6 0 5.358773 -0.115617 -1.500267 30 6 0 6.490893 0.030172 -0.683362 31 6 0 7.755397 0.336503 -1.260558 32 1 0 -1.480977 -1.970046 1.007377 33 1 0 -0.387934 1.150008 1.199248 34 1 0 -1.754781 0.369082 2.022756 35 1 0 -0.119991 -1.965657 -1.733771 36 1 0 -1.752110 -2.572894 -1.399692 37 1 0 -0.343198 -3.381905 -0.694753 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718146 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873118 41 1 0 -5.106337 -0.186787 -3.168837 42 1 0 -3.783286 1.870618 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189112 4.403492 -0.905459 45 1 0 5.064231 -0.544444 2.339142 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242974 -0.014852 1.340724 48 1 0 5.450786 0.006664 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429202 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899454 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944735 7 N 5.805657 4.561952 6.340276 2.859954 1.361111 8 N 6.986592 4.557009 5.835124 4.799866 2.196688 9 N 9.349244 12.933276 15.822781 9.619078 11.440157 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377879 2.386852 3.823043 12 C 3.503012 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755723 4.177058 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291348 9.970609 4.342766 5.732378 19 C 6.532762 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764392 3.431287 5.731886 4.208861 1.345658 22 C 1.710383 6.014533 10.140848 5.030452 5.800615 23 C 7.480813 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679157 11.131250 5.174391 6.776106 25 C 6.931924 5.057747 6.174812 4.064954 2.089881 26 C 4.687851 8.733810 12.415659 6.486655 7.791977 27 C 4.985235 8.162059 11.110503 5.012883 7.061419 28 C 6.062761 10.024738 13.530468 7.443890 8.885464 29 C 6.297773 9.529117 12.338025 6.195477 8.249800 30 C 6.763753 10.391497 13.503797 7.325878 9.098862 31 C 8.182476 11.784105 14.765673 8.563698 10.369297 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900297 2.519958 5.198958 36 H 4.846392 3.915633 5.432275 3.124058 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097821 4.559291 6.329279 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953777 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637767 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818465 11.098872 6.059938 6.589513 44 H 7.884547 6.060613 6.605028 4.668871 3.130892 45 H 4.405095 8.662546 12.625257 6.918089 7.887994 46 H 4.927899 7.580147 10.212193 4.181315 6.528134 47 H 6.756032 10.860234 14.509683 8.450807 9.721799 48 H 7.127419 10.038258 12.483520 6.420733 8.672131 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150715 13.294462 0.000000 10 C 3.259494 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661131 2.431636 3.608394 10.608029 1.545998 13 C 4.680477 3.328886 4.134689 11.886326 1.529507 14 C 2.976520 5.407382 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490282 8.878673 2.539491 16 C 5.548803 4.138999 4.253952 12.994067 2.566546 17 C 5.484104 3.630543 4.466855 12.256775 2.548535 18 C 1.377969 6.117313 7.905873 6.863435 4.428302 19 C 6.873063 5.025235 4.696825 14.280631 3.858757 20 C 6.819285 4.602874 4.891324 13.600059 3.841600 21 C 6.176886 2.211264 1.325361 12.733710 3.512918 22 C 2.318863 6.444835 7.936645 7.765004 4.747941 23 C 7.395703 5.194958 4.979775 14.531208 4.325187 24 C 2.452673 6.938033 8.890088 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069006 26 C 3.742647 7.995563 9.862880 4.835583 6.807048 27 C 2.837416 6.982957 9.105788 4.835988 5.722003 28 C 4.879060 8.940503 10.898912 3.515379 7.935258 29 C 4.221915 8.043582 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272893 1.169486 9.363196 32 H 3.324357 4.945875 5.916941 10.938191 2.137576 33 H 3.112011 2.718728 4.223346 9.656088 2.161797 34 H 4.066323 3.309063 3.924198 11.200565 2.202360 35 H 2.751997 5.345816 7.080532 9.272649 2.816348 36 H 4.023613 5.499756 6.754245 11.014820 2.759721 37 H 3.183611 6.416947 7.837748 10.016605 3.494623 38 H 3.848335 2.036586 4.123376 9.901214 1.933704 39 H 5.242430 3.559256 4.831637 11.546882 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550369 5.200725 5.515767 13.995673 4.713456 42 H 6.480137 3.238615 2.156069 13.285743 3.897741 43 H 3.361917 7.264602 8.658165 7.724251 5.755644 44 H 7.321687 2.102269 2.148509 12.603521 4.910078 45 H 4.100908 8.245315 9.945338 5.638850 7.038490 46 H 2.460985 6.382490 8.544513 5.654582 5.007837 47 H 5.844810 9.812808 11.704348 3.497457 8.886342 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647800 1.396624 3.591134 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641170 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180374 26 C 6.160012 6.687509 8.310154 6.611644 4.721868 27 C 5.226982 6.045387 7.131857 5.283640 4.131721 28 C 7.355651 7.865350 9.434778 7.671967 5.972251 29 C 6.590683 7.325260 8.410629 6.556543 5.515956 30 C 7.549288 8.154103 9.488078 7.656163 6.312958 31 C 8.920727 9.492052 10.793568 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055477 35 H 2.162027 4.182676 3.502289 1.090985 2.748468 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629372 6.493617 41 H 5.621461 5.718232 3.426277 5.354348 7.007166 42 H 4.941338 2.866131 3.708856 6.203398 5.552119 43 H 4.942723 5.336838 7.144103 5.843057 3.495854 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337563 6.752520 8.532618 6.954120 4.842866 46 H 4.582060 5.547083 6.332713 4.472203 3.733281 47 H 8.292692 8.715490 10.397217 8.667812 6.866085 48 H 7.060795 7.836949 8.700505 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924779 4.114058 4.741388 22 C 6.649340 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147618 25 C 4.567087 4.128331 7.414526 5.156524 4.759798 26 C 9.123888 9.107476 2.503364 10.490132 10.477716 27 C 8.196401 7.623427 2.482276 9.482937 8.981702 28 C 10.335979 10.121268 3.772450 11.691444 11.500164 29 C 9.523745 8.803015 3.759300 10.792926 10.149086 30 C 10.524711 9.993340 4.270606 11.838310 11.359631 31 C 11.873836 11.218354 5.693958 13.172005 12.572906 32 H 2.772115 3.860978 4.307461 4.003766 4.835080 33 H 4.134290 4.466972 3.699407 5.457706 5.719024 34 H 2.952269 4.199399 4.726596 4.237201 5.201660 35 H 4.538169 3.777497 4.084396 5.554497 4.933056 36 H 3.348055 2.966874 5.334115 4.131626 3.813350 37 H 4.555459 4.597588 4.284934 5.519839 5.550933 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559276 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883605 3.402234 1.083672 42 H 3.307958 4.620657 7.161729 3.951052 5.121206 43 H 7.562485 8.271602 2.221458 8.915672 9.539874 44 H 5.448414 4.657968 8.147846 5.913280 5.173162 45 H 9.206908 9.459473 2.733620 10.582632 10.810523 46 H 7.469889 6.706739 2.674711 8.704231 8.043520 47 H 11.248028 11.131847 4.647537 12.615373 12.512412 48 H 9.895483 8.926661 4.628922 11.105406 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830583 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028238 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218705 8.241807 0.000000 26 C 8.987379 3.009908 11.079730 1.404592 9.261161 27 C 8.382003 3.777855 9.803215 1.404061 8.287380 28 C 10.112861 4.392608 12.197013 2.426395 10.192224 29 C 9.577005 4.954259 11.044810 2.426735 9.312304 30 C 10.389571 5.209923 12.190055 2.806827 10.223139 31 C 11.663334 6.608854 13.463951 4.230191 11.362455 32 H 4.769404 4.220707 4.865101 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772141 3.893295 34 H 2.650069 4.434959 5.188847 6.037254 4.135309 35 H 6.311274 4.899289 5.688989 4.866671 6.504414 36 H 5.949611 5.809704 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933464 5.295565 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203513 3.373359 7.386067 4.187787 40 H 4.581694 8.530116 2.162898 10.014566 5.867304 41 H 5.565445 9.384184 2.144949 9.807394 5.254255 42 H 1.081384 6.873338 4.810263 8.373897 3.149074 43 H 7.545066 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506064 5.763925 8.849470 1.081012 45 H 8.994415 2.702632 11.292886 2.164335 9.474911 46 H 7.863999 4.051314 8.925876 2.148174 7.685906 47 H 10.907802 5.048991 13.172307 3.409716 11.036818 48 H 10.013956 5.899611 11.226276 3.410420 9.559589 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747124 5.236431 6.894890 6.474089 7.219177 34 H 6.980383 6.633226 8.245188 7.952942 8.684992 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374736 7.590539 6.620420 7.638533 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742164 7.056903 9.650062 8.146685 9.392402 40 H 11.161029 10.312165 12.409029 11.648303 12.641436 41 H 11.164567 9.507682 12.113041 10.597534 11.862563 42 H 9.276318 8.867379 10.476941 10.115794 10.868918 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764095 10.700652 9.687233 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545542 3.311540 0.000000 34 H 10.061049 2.564661 1.776593 0.000000 35 H 8.218614 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929386 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550871 4.311733 4.500791 4.652723 3.455632 40 H 14.000543 4.536937 6.138550 4.707838 6.437704 41 H 13.013054 5.810681 6.567383 6.204398 5.485203 42 H 12.186645 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189837 5.964425 44 H 11.681129 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822081 6.887202 6.744228 46 H 4.593753 5.574948 4.866232 6.221981 3.671388 47 H 2.674453 8.946576 7.720601 9.031732 8.214099 48 H 2.673213 8.048942 7.045417 8.554817 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648928 2.380628 0.000000 40 H 4.945171 6.183515 5.997525 4.953115 0.000000 41 H 4.480426 6.246389 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550429 5.269241 4.181147 43 H 6.856024 5.696150 6.559567 8.254971 9.369474 44 H 7.139972 8.291926 3.748341 4.556132 6.652794 45 H 8.034674 6.818796 7.355955 9.205184 11.167684 46 H 5.409671 4.672189 4.714338 6.089526 9.581556 47 H 9.744999 8.545772 8.813010 10.686484 13.296458 48 H 7.740520 6.970331 6.780022 8.170735 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423528 7.522342 0.000000 44 H 5.465281 4.165525 9.284433 0.000000 45 H 11.571785 9.171213 2.215395 10.155155 0.000000 46 H 8.520334 8.398047 4.799521 8.139405 4.297821 47 H 13.148049 11.231537 4.669563 11.549698 2.454430 48 H 10.575618 10.628689 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094489617 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2452 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000332 -0.000004127 -0.000002069 2 9 -0.000000174 -0.000003033 -0.000001990 3 9 0.000000338 0.000001979 -0.000002433 4 8 0.000000126 0.000001895 0.000000704 5 7 -0.000000172 -0.000001588 0.000003063 6 7 0.000000018 -0.000000236 -0.000001256 7 7 -0.000000162 0.000000157 0.000004182 8 7 -0.000000266 -0.000001605 0.000005029 9 7 0.000000264 0.000003318 0.000002403 10 6 0.000000063 0.000000065 -0.000000276 11 6 0.000000107 -0.000000514 -0.000002328 12 6 -0.000000211 -0.000001873 0.000001282 13 6 0.000000168 0.000000606 -0.000000850 14 6 0.000000289 0.000001475 -0.000003803 15 6 -0.000000056 -0.000001417 -0.000001787 16 6 -0.000000106 -0.000000989 -0.000001664 17 6 0.000000168 0.000002634 -0.000000719 18 6 -0.000000090 -0.000001499 -0.000000860 19 6 0.000000005 -0.000000557 -0.000002318 20 6 0.000000303 0.000003107 -0.000001059 21 6 -0.000000539 -0.000002586 0.000003446 22 6 -0.000000315 -0.000003705 -0.000001210 23 6 0.000000239 0.000001530 -0.000001986 24 6 -0.000000058 -0.000000511 -0.000000154 25 6 -0.000000255 0.000000019 0.000005678 26 6 -0.000000109 -0.000001726 0.000000292 27 6 0.000000207 0.000001747 0.000000048 28 6 -0.000000077 -0.000000740 0.000000698 29 6 0.000000420 0.000002742 0.000000935 30 6 0.000000203 0.000001499 0.000001092 31 6 -0.000000219 0.000002414 0.000002070 32 1 -0.000000049 -0.000001755 -0.000003200 33 1 -0.000000262 -0.000001975 0.000001962 34 1 -0.000000351 -0.000003415 0.000000538 35 1 0.000000371 0.000002748 -0.000002991 36 1 0.000000343 0.000002107 -0.000004218 37 1 0.000000302 0.000001069 -0.000005300 38 1 0.000000090 0.000001943 0.000002170 39 1 0.000000372 0.000003853 0.000000053 40 1 -0.000000041 -0.000001813 -0.000002906 41 1 0.000000491 0.000004733 -0.000000859 42 1 -0.000000489 -0.000004078 0.000002645 43 1 -0.000000405 -0.000004994 -0.000001043 44 1 -0.000000136 0.000001188 0.000006803 45 1 -0.000000338 -0.000003472 0.000000074 46 1 0.000000233 0.000002674 -0.000000179 47 1 -0.000000246 -0.000001735 0.000001251 48 1 0.000000336 0.000004438 0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006803 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000041 Search for a local minimum. Step number 34 out of a maximum of 270 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 18 19 34 Trust test= 0.00D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00211 0.00351 0.00521 0.00530 Eigenvalues --- 0.00767 0.00986 0.01395 0.01467 0.01547 Eigenvalues --- 0.01648 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02108 0.02120 0.02127 0.02147 0.02171 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02367 Eigenvalues --- 0.02460 0.02473 0.02828 0.03330 0.03894 Eigenvalues --- 0.04602 0.04949 0.05159 0.05418 0.05628 Eigenvalues --- 0.05672 0.05876 0.06364 0.06686 0.06990 Eigenvalues --- 0.07644 0.07754 0.08439 0.09268 0.12742 Eigenvalues --- 0.14574 0.15441 0.15828 0.15988 0.16000 Eigenvalues --- 0.16000 0.16005 0.16006 0.16007 0.16026 Eigenvalues --- 0.16031 0.16039 0.16151 0.16346 0.17048 Eigenvalues --- 0.17802 0.19197 0.19460 0.20925 0.22022 Eigenvalues --- 0.22488 0.22808 0.23276 0.23348 0.23897 Eigenvalues --- 0.24094 0.24367 0.24781 0.24926 0.24979 Eigenvalues --- 0.25197 0.25374 0.26048 0.26415 0.27016 Eigenvalues --- 0.27555 0.28598 0.29097 0.30333 0.30414 Eigenvalues --- 0.31884 0.32650 0.33171 0.33907 0.34408 Eigenvalues --- 0.34455 0.34543 0.34583 0.34863 0.35265 Eigenvalues --- 0.35320 0.35379 0.35418 0.35505 0.35554 Eigenvalues --- 0.35655 0.35817 0.35851 0.36121 0.36423 Eigenvalues --- 0.36924 0.39395 0.41510 0.41737 0.42273 Eigenvalues --- 0.42859 0.43116 0.44658 0.45206 0.46034 Eigenvalues --- 0.46298 0.46657 0.46889 0.47086 0.47475 Eigenvalues --- 0.47897 0.48205 0.48681 0.50733 0.51391 Eigenvalues --- 0.52165 0.52943 0.54515 0.55343 0.59521 Eigenvalues --- 0.63439 0.64903 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.30278808D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41598659D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 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0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.034750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590353 2 9 0 -3.561516 -1.046526 1.719352 3 9 0 -6.948023 -0.992605 -1.521170 4 8 0 -0.807828 0.398004 -1.195067 5 7 0 -2.256606 1.996816 0.866780 6 7 0 1.600754 -1.023362 0.196155 7 7 0 -2.030569 2.790641 -0.215519 8 7 0 -3.938108 3.410170 0.846233 9 7 0 8.794184 0.587667 -1.735466 10 6 0 -1.523821 -0.145861 -0.106062 11 6 0 -0.842257 -1.501087 0.250385 12 6 0 -1.427891 0.829458 1.089621 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517309 -1.309248 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439442 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030173 19 6 0 -5.271899 -1.034652 0.121890 20 6 0 -4.766161 -0.362332 -2.155029 21 6 0 -3.399742 2.371830 1.469607 22 6 0 2.418075 -1.093436 2.365071 23 6 0 -5.660646 -0.795962 -1.188323 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138298 -0.426764 1.262580 27 6 0 4.131803 -0.414482 -0.932556 28 6 0 6.369618 -0.127903 0.707344 29 6 0 5.358774 -0.115621 -1.500269 30 6 0 6.490894 0.030168 -0.683365 31 6 0 7.755398 0.336498 -1.260562 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150012 1.199253 34 1 0 -1.754784 0.369082 2.022759 35 1 0 -0.119991 -1.965655 -1.733769 36 1 0 -1.752110 -2.572892 -1.399689 37 1 0 -0.343197 -3.381903 -0.694751 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718142 0.170981 -2.524826 40 1 0 -5.976011 -1.369681 0.873113 41 1 0 -5.106332 -0.186785 -3.168840 42 1 0 -3.783293 1.870613 2.347709 43 1 0 3.092248 -1.057007 3.208927 44 1 0 -3.189120 4.403489 -0.905458 45 1 0 5.064233 -0.544443 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014853 1.340721 48 1 0 5.450786 0.006658 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419298 6.053787 2.984355 0.000000 6 N 2.573568 5.382350 8.719617 3.123626 4.944739 7 N 5.805657 4.561949 6.340270 2.859952 1.361111 8 N 6.986593 4.557005 5.835118 4.799866 2.196688 9 N 9.349244 12.933278 15.822777 9.619077 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116496 6.372269 2.818196 5.004308 15 C 1.755722 4.177060 7.841664 2.980875 4.315640 16 C 5.210151 1.357044 3.592753 3.735861 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620467 18 C 2.543079 6.291351 9.970609 4.342764 5.732383 19 C 6.532765 2.340393 2.347510 4.869786 4.340121 20 C 7.367083 4.114623 2.357868 4.143433 4.582006 21 C 5.764394 3.431283 5.731881 4.208860 1.345658 22 C 1.710383 6.014537 10.140850 5.030450 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679160 11.131249 5.174391 6.776112 25 C 6.931924 5.057743 6.174805 4.064953 2.089880 26 C 4.687851 8.733813 12.415658 6.486654 7.791983 27 C 4.985235 8.162061 11.110501 5.012883 7.061426 28 C 6.062761 10.024742 13.530467 7.443888 8.885471 29 C 6.297773 9.529119 12.338022 6.195477 8.249808 30 C 6.763753 10.391499 13.503794 7.325877 9.098869 31 C 8.182475 11.784107 14.765670 8.563697 10.369304 32 H 2.792872 2.385044 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417966 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900293 2.519960 5.198957 36 H 4.846393 3.915630 5.432271 3.124061 5.125781 37 H 3.965044 4.651823 7.072159 3.841079 5.918626 38 H 5.097819 4.559291 6.329277 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879392 40 H 6.953781 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766015 5.401415 42 H 5.637769 2.992276 5.760361 4.855228 2.130692 43 H 2.443917 6.818469 11.098874 6.059936 6.589517 44 H 7.884547 6.060608 6.605020 4.668869 3.130892 45 H 4.405095 8.662550 12.625258 6.918087 7.887999 46 H 4.927899 7.580149 10.212190 4.181316 6.528140 47 H 6.756032 10.860237 14.509682 8.450806 9.721805 48 H 7.127419 10.038259 12.483516 6.420733 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124451 2.269325 0.000000 9 N 7.620500 11.150723 13.294472 0.000000 10 C 3.259495 2.981916 4.402387 10.471593 0.000000 11 C 2.489872 4.477508 5.836075 10.058206 1.558275 12 C 3.661135 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328881 4.134686 11.886325 1.529507 14 C 2.976520 5.407380 6.876421 10.042854 2.541831 15 C 1.301372 4.945011 6.490284 8.878672 2.539491 16 C 5.548804 4.138995 4.253947 12.994067 2.566546 17 C 5.484103 3.630539 4.466852 12.256772 2.548535 18 C 1.377969 6.117318 7.905878 6.863434 4.428303 19 C 6.873064 5.025229 4.696819 14.280630 3.858757 20 C 6.819284 4.602869 4.891320 13.600055 3.841600 21 C 6.176890 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444839 7.936650 7.765004 4.747941 23 C 7.395702 5.194952 4.979769 14.531205 4.325187 24 C 2.452673 6.938039 8.890095 5.399676 5.567372 25 C 6.593858 1.327926 1.355638 12.342824 4.069004 26 C 3.742647 7.995569 9.862888 4.835583 6.807049 27 C 2.837416 6.982964 9.105796 4.835987 5.722004 28 C 4.879060 8.940510 10.898921 3.515378 7.935259 29 C 4.221915 8.043590 10.216129 3.514538 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469226 10.142982 12.272902 1.169486 9.363196 32 H 3.324357 4.945873 5.916939 10.938190 2.137576 33 H 3.112017 2.718729 4.223346 9.656095 2.161797 34 H 4.066327 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345815 7.080531 9.272647 2.816348 36 H 4.023612 5.499753 6.754241 11.014818 2.759721 37 H 3.183610 6.416945 7.837746 10.016602 3.494623 38 H 3.848337 2.036584 4.123375 9.901215 1.933704 39 H 5.242428 3.559252 4.831636 11.546877 2.716102 40 H 7.614826 5.836087 5.196224 15.125957 4.720012 41 H 7.550367 5.200720 5.515763 13.995667 4.713456 42 H 6.480141 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264606 8.658170 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245320 9.945345 5.638850 7.038490 46 H 2.460985 6.382497 8.544520 5.654581 5.007838 47 H 5.844810 9.812815 11.704356 3.497457 8.886342 48 H 4.853801 8.323780 10.556307 3.495655 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561603 3.647799 1.396624 3.591132 4.895286 18 C 3.667849 4.464956 5.896765 4.266634 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406103 5.983025 5.409967 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074173 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687513 8.310154 6.611644 4.721868 27 C 5.226981 6.045393 7.131857 5.283638 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972251 29 C 6.590682 7.325266 8.410628 6.556541 5.515956 30 C 7.549287 8.154109 9.488077 7.656161 6.312958 31 C 8.920726 9.492057 10.793567 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733413 1.090666 2.894075 4.204484 3.055480 35 H 2.162027 4.182677 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909425 40 H 5.173054 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718231 3.426277 5.354346 7.007165 42 H 4.941337 2.866131 3.708854 6.203395 5.552121 43 H 4.942723 5.336841 7.144104 5.843057 3.495853 44 H 6.458154 4.456004 4.813001 7.234620 7.034388 45 H 6.337563 6.752523 8.532619 6.954120 4.842866 46 H 4.582059 5.547088 6.332712 4.472201 3.733281 47 H 8.292691 8.715494 10.397217 8.667811 6.866085 48 H 7.060794 7.836955 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402025 4.127220 6.924784 4.114053 4.741385 22 C 6.649343 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287582 9.147616 25 C 4.567082 4.128327 7.414531 5.156518 4.759793 26 C 9.123890 9.107474 2.503364 10.490134 10.477715 27 C 8.196402 7.623425 2.482276 9.482936 8.981699 28 C 10.335981 10.121266 3.772450 11.691445 11.500161 29 C 9.523745 8.803013 3.759300 10.792925 10.149083 30 C 10.524712 9.993337 4.270606 11.838310 11.359628 31 C 11.873837 11.218351 5.693957 13.172004 12.572902 32 H 2.772116 3.860979 4.307461 4.003767 4.835082 33 H 4.134290 4.466972 3.699413 5.457706 5.719024 34 H 2.952269 4.199400 4.726600 4.237201 5.201661 35 H 4.538167 3.777494 4.084395 5.554494 4.933052 36 H 3.348052 2.966873 5.334115 4.131622 3.813347 37 H 4.555458 4.597586 4.284933 5.519837 5.550931 38 H 3.973737 2.853455 4.934858 5.020759 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307955 4.620656 7.161734 3.951048 5.121204 43 H 7.562488 8.271602 2.221458 8.915675 9.539875 44 H 5.448409 4.657963 8.147851 5.913273 5.173155 45 H 9.206911 9.459472 2.733620 10.582634 10.810522 46 H 7.469889 6.706736 2.674711 8.704230 8.043517 47 H 11.248030 11.131845 4.647537 12.615374 12.512410 48 H 9.895483 8.926658 4.628922 11.105405 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830588 0.000000 23 C 4.712875 8.830676 0.000000 24 C 8.028245 2.531824 9.800388 0.000000 25 C 2.088000 7.664113 5.218699 8.241813 0.000000 26 C 8.987386 3.009908 11.079730 1.404592 9.261167 27 C 8.382010 3.777855 9.803213 1.404061 8.287388 28 C 10.112869 4.392608 12.197012 2.426395 10.192232 29 C 9.577013 4.954259 11.044808 2.426735 9.312313 30 C 10.389579 5.209923 12.190053 2.806827 10.223147 31 C 11.663342 6.608853 13.463949 4.230191 11.362464 32 H 4.769401 4.220707 4.865103 5.680621 5.927784 33 H 3.261426 3.777022 6.106455 4.772148 3.893295 34 H 2.650069 4.434963 5.188847 6.037259 4.135309 35 H 6.311272 4.899289 5.688985 4.866670 6.504413 36 H 5.949607 5.809703 4.298698 6.363653 6.447132 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586803 5.063544 5.680810 3.226425 39 H 4.611271 7.203511 3.373359 7.386064 4.187784 40 H 4.581689 8.530119 2.162898 10.014567 5.867297 41 H 5.565443 9.384183 2.144949 9.807391 5.254250 42 H 1.081384 6.873344 4.810260 8.373904 3.149074 43 H 7.545071 1.080708 9.798832 2.938034 8.440605 44 H 3.132561 8.506068 5.763918 8.849476 1.081012 45 H 8.994421 2.702632 11.292887 2.164335 9.474916 46 H 7.864006 4.051315 8.925874 2.148174 7.685913 47 H 10.907810 5.048991 13.172307 3.409716 11.036825 48 H 10.013964 5.899611 11.226272 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789124 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714569 3.715105 2.451266 2.450648 1.423364 32 H 6.801590 6.138926 8.069407 7.517271 8.391077 33 H 5.747130 5.236440 6.894896 6.474097 7.219184 34 H 6.980388 6.633232 8.245194 7.952947 8.684997 35 H 6.244668 4.596284 7.172962 5.787401 6.985016 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374733 7.590538 6.620417 7.638531 38 H 6.927973 5.495559 7.831685 6.592103 7.692071 39 H 8.742161 7.056899 9.650058 8.146682 9.392398 40 H 11.161032 10.312165 12.409031 11.648303 12.641437 41 H 11.164564 9.507678 12.113038 10.597530 11.862559 42 H 9.276326 8.867386 10.476949 10.115802 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868010 8.764102 10.700659 9.687242 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061055 2.564659 1.776594 0.000000 35 H 8.218612 3.060424 4.287399 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513132 1.773178 37 H 8.929383 2.486993 4.911975 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493656 3.465204 39 H 10.550867 4.311734 4.500791 4.652723 3.455629 40 H 14.000543 4.536938 6.138549 4.707838 6.437701 41 H 13.013049 5.810682 6.567382 6.204399 5.485198 42 H 12.186653 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584912 5.189841 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822086 6.887207 6.744228 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674452 8.946576 7.720606 9.031737 8.214098 48 H 2.673212 8.048941 7.045425 8.554823 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945167 6.183513 5.997524 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157388 6.977087 4.550428 5.269241 4.181143 43 H 6.856024 5.696150 6.559566 8.254969 9.369478 44 H 7.139968 8.291924 3.748339 4.556128 6.652787 45 H 8.034674 6.818796 7.355955 9.205181 11.167688 46 H 5.409669 4.672186 4.714341 6.089523 9.581556 47 H 9.744998 8.545771 8.813010 10.686480 13.296460 48 H 7.740518 6.970328 6.780026 8.170731 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522348 0.000000 44 H 5.465274 4.165525 9.284437 0.000000 45 H 11.571783 9.171220 2.215395 10.155160 0.000000 46 H 8.520330 8.398053 4.799521 8.139413 4.297821 47 H 13.148046 11.231545 4.669563 11.549705 2.454430 48 H 10.575613 10.628697 6.335642 9.836935 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095765701 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2095 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1271 576. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000283 -0.000004169 -0.000002036 2 9 -0.000000213 -0.000003014 -0.000002029 3 9 0.000000256 0.000001968 -0.000002456 4 8 0.000000161 0.000001747 0.000000686 5 7 -0.000000306 -0.000001598 0.000003086 6 7 0.000000034 -0.000000255 -0.000001214 7 7 -0.000000174 0.000000284 0.000004477 8 7 -0.000000359 -0.000001648 0.000005032 9 7 0.000000127 0.000003302 0.000002480 10 6 0.000000018 0.000000029 -0.000000282 11 6 0.000000036 -0.000000474 -0.000002376 12 6 -0.000000218 -0.000001891 0.000001310 13 6 0.000000069 0.000000517 -0.000000895 14 6 0.000000286 0.000001484 -0.000003804 15 6 -0.000000077 -0.000001334 -0.000001872 16 6 0.000000003 -0.000000995 -0.000001775 17 6 0.000000270 0.000002614 -0.000000579 18 6 -0.000000070 -0.000001527 -0.000000847 19 6 0.000000022 -0.000000563 -0.000002270 20 6 0.000000350 0.000003133 -0.000001111 21 6 -0.000000302 -0.000002595 0.000003532 22 6 -0.000000297 -0.000003649 -0.000001235 23 6 0.000000221 0.000001517 -0.000001915 24 6 -0.000000068 -0.000000520 -0.000000140 25 6 -0.000000226 0.000000059 0.000005461 26 6 -0.000000249 -0.000001751 0.000000272 27 6 0.000000092 0.000001709 0.000000188 28 6 -0.000000141 -0.000000789 0.000001136 29 6 0.000000032 0.000002694 0.000000673 30 6 -0.000000036 0.000001456 0.000001276 31 6 0.000000617 0.000002576 0.000001653 32 1 -0.000000034 -0.000001736 -0.000003213 33 1 -0.000000262 -0.000001984 0.000001982 34 1 -0.000000331 -0.000003379 0.000000497 35 1 0.000000374 0.000002745 -0.000003002 36 1 0.000000370 0.000002103 -0.000004212 37 1 0.000000314 0.000001056 -0.000005309 38 1 0.000000088 0.000001943 0.000002165 39 1 0.000000357 0.000003852 0.000000057 40 1 -0.000000052 -0.000001814 -0.000002906 41 1 0.000000470 0.000004737 -0.000000888 42 1 -0.000000469 -0.000004038 0.000002625 43 1 -0.000000426 -0.000004990 -0.000001062 44 1 -0.000000162 0.000001236 0.000006767 45 1 -0.000000316 -0.000003468 0.000000048 46 1 0.000000274 0.000002681 -0.000000179 47 1 -0.000000164 -0.000001720 0.000001246 48 1 0.000000396 0.000004459 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000042 Search for a local minimum. Step number 35 out of a maximum of 270 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 18 19 35 DE= 6.91D-11 DEPred=-1.03D-12 R=-6.68D+01 Trust test=-6.68D+01 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00356 0.00520 0.00532 Eigenvalues --- 0.00764 0.00987 0.01396 0.01464 0.01546 Eigenvalues --- 0.01646 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02108 0.02120 0.02127 0.02147 0.02172 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02238 0.02257 0.02261 0.02272 0.02366 Eigenvalues --- 0.02458 0.02469 0.02828 0.03350 0.03893 Eigenvalues --- 0.04559 0.04948 0.05158 0.05413 0.05628 Eigenvalues --- 0.05672 0.05874 0.06385 0.06701 0.06991 Eigenvalues --- 0.07652 0.07754 0.08433 0.09270 0.12752 Eigenvalues --- 0.14568 0.15432 0.15832 0.15989 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16007 0.16022 Eigenvalues --- 0.16032 0.16039 0.16150 0.16352 0.17052 Eigenvalues --- 0.17808 0.19186 0.19437 0.20920 0.22023 Eigenvalues --- 0.22491 0.22813 0.23224 0.23352 0.23887 Eigenvalues --- 0.24103 0.24370 0.24786 0.24919 0.24977 Eigenvalues --- 0.25204 0.25382 0.26045 0.26421 0.27038 Eigenvalues --- 0.27556 0.28581 0.29086 0.30373 0.30423 Eigenvalues --- 0.31884 0.32653 0.33169 0.33918 0.34412 Eigenvalues --- 0.34456 0.34545 0.34586 0.34867 0.35265 Eigenvalues --- 0.35321 0.35379 0.35419 0.35507 0.35554 Eigenvalues --- 0.35654 0.35819 0.35840 0.36115 0.36412 Eigenvalues --- 0.36921 0.39475 0.41506 0.41967 0.42281 Eigenvalues --- 0.42851 0.43046 0.44665 0.45203 0.46007 Eigenvalues --- 0.46323 0.46658 0.46891 0.47086 0.47468 Eigenvalues --- 0.47892 0.48211 0.48676 0.50762 0.51405 Eigenvalues --- 0.52183 0.52945 0.54518 0.55348 0.59549 Eigenvalues --- 0.63504 0.64932 1.22272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.27412677D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41476009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 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D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.009239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590351 2 9 0 -3.561514 -1.046527 1.719354 3 9 0 -6.948026 -0.992604 -1.521163 4 8 0 -0.807829 0.397999 -1.195072 5 7 0 -2.256601 1.996817 0.866778 6 7 0 1.600752 -1.023363 0.196154 7 7 0 -2.030563 2.790642 -0.215521 8 7 0 -3.938100 3.410174 0.846232 9 7 0 8.794184 0.587674 -1.735462 10 6 0 -1.523822 -0.145864 -0.106065 11 6 0 -0.842258 -1.501089 0.250383 12 6 0 -1.427888 0.829456 1.089617 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410835 -0.970605 15 6 0 0.517307 -1.309251 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690138 -0.895107 1.030172 19 6 0 -5.271900 -1.034652 0.121894 20 6 0 -4.766165 -0.362333 -2.155026 21 6 0 -3.399736 2.371833 1.469606 22 6 0 2.418073 -1.093439 2.365071 23 6 0 -5.660649 -0.795962 -1.188319 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068346 3.618019 -0.172632 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369616 -0.127902 0.707346 29 6 0 5.358773 -0.115616 -1.500267 30 6 0 6.490893 0.030172 -0.683362 31 6 0 7.755397 0.336504 -1.260558 32 1 0 -1.480977 -1.970047 1.007378 33 1 0 -0.387934 1.150008 1.199248 34 1 0 -1.754782 0.369082 2.022756 35 1 0 -0.119991 -1.965658 -1.733771 36 1 0 -1.752111 -2.572894 -1.399691 37 1 0 -0.343198 -3.381906 -0.694753 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718146 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873118 41 1 0 -5.106337 -0.186786 -3.168836 42 1 0 -3.783286 1.870618 2.347708 43 1 0 3.092246 -1.057010 3.208927 44 1 0 -3.189111 4.403492 -0.905460 45 1 0 5.064231 -0.544445 2.339142 46 1 0 3.253507 -0.527634 -1.558583 47 1 0 7.242974 -0.014852 1.340724 48 1 0 5.450785 0.006665 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429202 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899455 3.419302 6.053790 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944734 7 N 5.805657 4.561953 6.340276 2.859954 1.361111 8 N 6.986593 4.557010 5.835124 4.799866 2.196688 9 N 9.349245 12.933276 15.822780 9.619077 11.440156 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377879 2.386852 3.823043 12 C 3.503012 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735861 3.312717 17 C 6.203378 3.617776 3.614998 2.755154 3.620469 18 C 2.543079 6.291348 9.970609 4.342766 5.732378 19 C 6.532762 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431287 5.731885 4.208861 1.345658 22 C 1.710383 6.014534 10.140848 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679157 11.131250 5.174391 6.776105 25 C 6.931924 5.057748 6.174812 4.064954 2.089881 26 C 4.687851 8.733810 12.415659 6.486655 7.791977 27 C 4.985235 8.162059 11.110503 5.012882 7.061419 28 C 6.062761 10.024738 13.530468 7.443889 8.885464 29 C 6.297773 9.529117 12.338024 6.195476 8.249800 30 C 6.763754 10.391497 13.503797 7.325878 9.098861 31 C 8.182476 11.784105 14.765673 8.563698 10.369296 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900297 2.519958 5.198957 36 H 4.846392 3.915633 5.432275 3.124058 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097821 4.559292 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953778 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992281 5.760363 4.855228 2.130692 43 H 2.443917 6.818465 11.098872 6.059938 6.589513 44 H 7.884547 6.060613 6.605028 4.668871 3.130892 45 H 4.405095 8.662546 12.625257 6.918089 7.887994 46 H 4.927899 7.580147 10.212193 4.181314 6.528133 47 H 6.756032 10.860234 14.509683 8.450807 9.721799 48 H 7.127419 10.038257 12.483520 6.420732 8.672130 6 7 8 9 10 6 N 0.000000 7 N 5.282287 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150714 13.294461 0.000000 10 C 3.259494 2.981918 4.402388 10.471592 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661131 2.431636 3.608394 10.608029 1.545998 13 C 4.680477 3.328886 4.134689 11.886326 1.529508 14 C 2.976520 5.407382 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490282 8.878673 2.539491 16 C 5.548803 4.139000 4.253952 12.994067 2.566546 17 C 5.484104 3.630543 4.466855 12.256775 2.548535 18 C 1.377969 6.117313 7.905873 6.863435 4.428302 19 C 6.873063 5.025235 4.696825 14.280631 3.858757 20 C 6.819285 4.602874 4.891324 13.600059 3.841601 21 C 6.176886 2.211264 1.325361 12.733709 3.512918 22 C 2.318863 6.444835 7.936645 7.765004 4.747941 23 C 7.395703 5.194958 4.979774 14.531208 4.325187 24 C 2.452673 6.938032 8.890088 5.399677 5.567371 25 C 6.593855 1.327926 1.355638 12.342814 4.069006 26 C 3.742647 7.995563 9.862880 4.835583 6.807048 27 C 2.837416 6.982956 9.105787 4.835988 5.722002 28 C 4.879060 8.940503 10.898912 3.515379 7.935258 29 C 4.221915 8.043581 10.216119 3.514539 7.022451 30 C 5.079070 8.969631 11.069235 2.592850 8.037406 31 C 6.469227 10.142973 12.272892 1.169486 9.363196 32 H 3.324357 4.945875 5.916941 10.938191 2.137576 33 H 3.112011 2.718728 4.223346 9.656087 2.161797 34 H 4.066324 3.309063 3.924198 11.200565 2.202360 35 H 2.751997 5.345816 7.080532 9.272649 2.816348 36 H 4.023613 5.499756 6.754245 11.014820 2.759721 37 H 3.183611 6.416947 7.837748 10.016605 3.494623 38 H 3.848335 2.036586 4.123375 9.901213 1.933704 39 H 5.242430 3.559255 4.831636 11.546881 2.716102 40 H 7.614825 5.836093 5.196231 15.125957 4.720012 41 H 7.550369 5.200725 5.515766 13.995672 4.713456 42 H 6.480137 3.238615 2.156069 13.285743 3.897740 43 H 3.361917 7.264602 8.658165 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603520 4.910077 45 H 4.100908 8.245314 9.945339 5.638851 7.038490 46 H 2.460985 6.382489 8.544511 5.654582 5.007836 47 H 5.844810 9.812807 11.704348 3.497457 8.886342 48 H 4.853801 8.323770 10.556296 3.495656 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406105 5.983027 5.409965 22 C 3.907409 4.485056 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641170 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180374 26 C 6.160012 6.687509 8.310154 6.611644 4.721868 27 C 5.226981 6.045387 7.131857 5.283640 4.131721 28 C 7.355650 7.865350 9.434778 7.671967 5.972251 29 C 6.590683 7.325259 8.410629 6.556543 5.515956 30 C 7.549288 8.154103 9.488077 7.656163 6.312958 31 C 8.920727 9.492052 10.793567 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502289 1.090985 2.748468 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629372 6.493617 41 H 5.621461 5.718231 3.426277 5.354348 7.007166 42 H 4.941338 2.866132 3.708856 6.203398 5.552119 43 H 4.942723 5.336838 7.144103 5.843057 3.495853 44 H 6.458155 4.456004 4.813006 7.234622 7.034388 45 H 6.337562 6.752520 8.532618 6.954120 4.842866 46 H 4.582059 5.547082 6.332712 4.472203 3.733281 47 H 8.292691 8.715490 10.397217 8.667812 6.866085 48 H 7.060795 7.836948 8.700504 6.854959 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127222 6.924779 4.114058 4.741387 22 C 6.649341 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941557 7.779517 1.463881 9.287582 9.147618 25 C 4.567087 4.128331 7.414526 5.156525 4.759798 26 C 9.123888 9.107476 2.503364 10.490132 10.477716 27 C 8.196401 7.623427 2.482276 9.482936 8.981702 28 C 10.335979 10.121268 3.772450 11.691444 11.500163 29 C 9.523744 8.803015 3.759300 10.792926 10.149086 30 C 10.524711 9.993340 4.270606 11.838310 11.359631 31 C 11.873836 11.218354 5.693958 13.172005 12.572906 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699407 5.457706 5.719024 34 H 2.952269 4.199399 4.726596 4.237201 5.201660 35 H 4.538169 3.777498 4.084396 5.554497 4.933056 36 H 3.348055 2.966874 5.334115 4.131626 3.813350 37 H 4.555459 4.597588 4.284935 5.519839 5.550933 38 H 3.973738 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559276 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883605 3.402234 1.083672 42 H 3.307958 4.620656 7.161729 3.951052 5.121204 43 H 7.562485 8.271602 2.221458 8.915672 9.539874 44 H 5.448415 4.657968 8.147846 5.913280 5.173162 45 H 9.206908 9.459473 2.733620 10.582632 10.810523 46 H 7.469889 6.706738 2.674711 8.704231 8.043520 47 H 11.248028 11.131847 4.647537 12.615372 12.512412 48 H 9.895483 8.926660 4.628922 11.105406 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830583 0.000000 23 C 4.712878 8.830675 0.000000 24 C 8.028238 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218705 8.241806 0.000000 26 C 8.987379 3.009908 11.079730 1.404592 9.261160 27 C 8.382002 3.777855 9.803215 1.404061 8.287379 28 C 10.112861 4.392608 12.197013 2.426395 10.192224 29 C 9.577005 4.954259 11.044810 2.426735 9.312303 30 C 10.389570 5.209923 12.190055 2.806827 10.223138 31 C 11.663333 6.608854 13.463951 4.230191 11.362454 32 H 4.769404 4.220707 4.865101 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772140 3.893295 34 H 2.650069 4.434959 5.188847 6.037254 4.135309 35 H 6.311274 4.899289 5.688989 4.866671 6.504414 36 H 5.949610 5.809704 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933464 5.295565 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226426 39 H 4.611271 7.203513 3.373359 7.386067 4.187786 40 H 4.581694 8.530116 2.162898 10.014566 5.867304 41 H 5.565444 9.384184 2.144949 9.807394 5.254255 42 H 1.081384 6.873339 4.810262 8.373897 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506064 5.763925 8.849469 1.081012 45 H 8.994415 2.702632 11.292886 2.164335 9.474911 46 H 7.863999 4.051314 8.925876 2.148174 7.685905 47 H 10.907802 5.048991 13.172307 3.409716 11.036817 48 H 10.013955 5.899611 11.226275 3.410420 9.559588 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747124 5.236431 6.894890 6.474089 7.219176 34 H 6.980383 6.633226 8.245189 7.952942 8.684992 35 H 6.244669 4.596285 7.172963 5.787403 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527694 5.374736 7.590540 6.620420 7.638534 38 H 6.927972 5.495555 7.831684 6.592099 7.692069 39 H 8.742164 7.056902 9.650062 8.146685 9.392402 40 H 11.161030 10.312164 12.409029 11.648303 12.641436 41 H 11.164567 9.507682 12.113041 10.597534 11.862563 42 H 9.276319 8.867379 10.476941 10.115793 10.868918 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764093 10.700651 9.687231 10.624393 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545541 3.311540 0.000000 34 H 10.061049 2.564661 1.776593 0.000000 35 H 8.218614 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929386 2.486993 4.911973 4.842244 1.770632 38 H 8.879204 4.030806 2.561803 3.493656 3.465202 39 H 10.550871 4.311733 4.500791 4.652723 3.455632 40 H 14.000543 4.536937 6.138550 4.707838 6.437704 41 H 13.013054 5.810682 6.567383 6.204398 5.485203 42 H 12.186644 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189838 5.964425 44 H 11.681127 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822081 6.887203 6.744228 46 H 4.593753 5.574948 4.866231 6.221981 3.671388 47 H 2.674453 8.946576 7.720601 9.031732 8.214099 48 H 2.673213 8.048942 7.045416 8.554817 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118973 4.648928 2.380628 0.000000 40 H 4.945171 6.183515 5.997525 4.953115 0.000000 41 H 4.480426 6.246389 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550428 5.269240 4.181147 43 H 6.856024 5.696151 6.559567 8.254971 9.369474 44 H 7.139972 8.291926 3.748341 4.556131 6.652795 45 H 8.034674 6.818796 7.355955 9.205184 11.167685 46 H 5.409671 4.672190 4.714337 6.089526 9.581556 47 H 9.744999 8.545772 8.813009 10.686484 13.296458 48 H 7.740520 6.970332 6.780021 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423528 7.522343 0.000000 44 H 5.465280 4.165525 9.284433 0.000000 45 H 11.571785 9.171214 2.215395 10.155155 0.000000 46 H 8.520334 8.398046 4.799521 8.139403 4.297821 47 H 13.148049 11.231537 4.669563 11.549697 2.454430 48 H 10.575618 10.628688 6.335642 9.836924 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094450020 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2570 210. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000366 -0.000004136 -0.000002064 2 9 -0.000000134 -0.000003059 -0.000001878 3 9 0.000000467 0.000001997 -0.000002393 4 8 0.000000144 0.000001866 0.000000688 5 7 -0.000000069 -0.000001651 0.000003030 6 7 0.000000052 -0.000000241 -0.000001190 7 7 -0.000000172 0.000000267 0.000004092 8 7 -0.000000210 -0.000001592 0.000004953 9 7 0.000000116 0.000003281 0.000002469 10 6 0.000000182 0.000000085 -0.000000285 11 6 0.000000142 -0.000000534 -0.000002325 12 6 -0.000000201 -0.000001911 0.000001274 13 6 0.000000312 0.000000656 -0.000000822 14 6 0.000000303 0.000001477 -0.000003800 15 6 -0.000000064 -0.000001401 -0.000001807 16 6 -0.000000269 -0.000001029 -0.000001595 17 6 -0.000000008 0.000002651 -0.000000943 18 6 -0.000000070 -0.000001488 -0.000000945 19 6 -0.000000087 -0.000000548 -0.000002437 20 6 0.000000254 0.000003070 -0.000000952 21 6 -0.000000694 -0.000002502 0.000003497 22 6 -0.000000284 -0.000003692 -0.000001234 23 6 0.000000246 0.000001544 -0.000002039 24 6 -0.000000068 -0.000000514 -0.000000151 25 6 -0.000000278 -0.000000032 0.000005741 26 6 -0.000000279 -0.000001755 0.000000243 27 6 0.000000169 0.000001725 0.000000200 28 6 -0.000000099 -0.000000781 0.000001078 29 6 0.000000102 0.000002699 0.000000730 30 6 -0.000000100 0.000001428 0.000001195 31 6 0.000000509 0.000002591 0.000001745 32 1 -0.000000078 -0.000001760 -0.000003183 33 1 -0.000000250 -0.000001974 0.000001956 34 1 -0.000000369 -0.000003437 0.000000572 35 1 0.000000372 0.000002753 -0.000002992 36 1 0.000000323 0.000002106 -0.000004224 37 1 0.000000297 0.000001076 -0.000005297 38 1 0.000000068 0.000001963 0.000002191 39 1 0.000000404 0.000003859 0.000000061 40 1 -0.000000017 -0.000001810 -0.000002900 41 1 0.000000518 0.000004732 -0.000000831 42 1 -0.000000490 -0.000004104 0.000002675 43 1 -0.000000408 -0.000004994 -0.000001032 44 1 -0.000000127 0.000001158 0.000006824 45 1 -0.000000303 -0.000003463 0.000000053 46 1 0.000000271 0.000002681 -0.000000186 47 1 -0.000000158 -0.000001716 0.000001238 48 1 0.000000404 0.000004455 0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006824 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000056 Search for a local minimum. Step number 36 out of a maximum of 270 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 18 19 36 DE= -1.14D-11 DEPred=-1.01D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00210 0.00352 0.00520 0.00531 Eigenvalues --- 0.00766 0.00987 0.01396 0.01463 0.01549 Eigenvalues --- 0.01645 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02147 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02366 Eigenvalues --- 0.02455 0.02467 0.02828 0.03339 0.03892 Eigenvalues --- 0.04591 0.04952 0.05159 0.05423 0.05628 Eigenvalues --- 0.05673 0.05875 0.06409 0.06719 0.06993 Eigenvalues --- 0.07642 0.07759 0.08431 0.09263 0.12741 Eigenvalues --- 0.14550 0.15428 0.15810 0.15990 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16034 0.16043 0.16153 0.16367 0.17057 Eigenvalues --- 0.17809 0.19169 0.19440 0.20922 0.22020 Eigenvalues --- 0.22482 0.22807 0.23264 0.23358 0.23874 Eigenvalues --- 0.24098 0.24371 0.24795 0.24922 0.24979 Eigenvalues --- 0.25209 0.25384 0.26049 0.26432 0.27056 Eigenvalues --- 0.27546 0.28640 0.29131 0.30366 0.30426 Eigenvalues --- 0.31882 0.32646 0.33163 0.33923 0.34411 Eigenvalues --- 0.34458 0.34549 0.34589 0.34869 0.35275 Eigenvalues --- 0.35323 0.35382 0.35417 0.35508 0.35554 Eigenvalues --- 0.35654 0.35821 0.35854 0.36105 0.36416 Eigenvalues --- 0.36947 0.39408 0.41496 0.42060 0.42288 Eigenvalues --- 0.42857 0.43075 0.44597 0.45221 0.45986 Eigenvalues --- 0.46286 0.46659 0.46891 0.47108 0.47475 Eigenvalues --- 0.47903 0.48190 0.48685 0.50772 0.51436 Eigenvalues --- 0.52141 0.52942 0.54509 0.55283 0.59562 Eigenvalues --- 0.63518 0.64850 1.22329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.26481907D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41539022D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.612217D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456144 2.590353 2 9 0 -3.561515 -1.046528 1.719353 3 9 0 -6.948023 -0.992601 -1.521168 4 8 0 -0.807827 0.398002 -1.195067 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023363 0.196155 7 7 0 -2.030567 2.790641 -0.215520 8 7 0 -3.938107 3.410169 0.846230 9 7 0 8.794184 0.587671 -1.735466 10 6 0 -1.523820 -0.145863 -0.106062 11 6 0 -0.842258 -1.501088 0.250385 12 6 0 -1.427890 0.829457 1.089621 13 6 0 -2.985940 -0.386800 -0.484942 14 6 0 -0.760025 -2.410833 -0.970603 15 6 0 0.517308 -1.309250 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439443 -0.163464 -1.786870 18 6 0 2.690140 -0.895107 1.030173 19 6 0 -5.271900 -1.034651 0.121891 20 6 0 -4.766162 -0.362329 -2.155028 21 6 0 -3.399742 2.371829 1.469605 22 6 0 2.418075 -1.093438 2.365071 23 6 0 -5.660646 -0.795960 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068352 3.618016 -0.172632 26 6 0 5.138297 -0.426763 1.262580 27 6 0 4.131802 -0.414483 -0.932556 28 6 0 6.369617 -0.127901 0.707344 29 6 0 5.358773 -0.115621 -1.500269 30 6 0 6.490893 0.030170 -0.683364 31 6 0 7.755398 0.336501 -1.260562 32 1 0 -1.480976 -1.970045 1.007380 33 1 0 -0.387936 1.150010 1.199253 34 1 0 -1.754784 0.369081 2.022759 35 1 0 -0.119991 -1.965656 -1.733769 36 1 0 -1.752111 -2.572892 -1.399689 37 1 0 -0.343198 -3.381904 -0.694751 38 1 0 -1.067578 1.334180 -1.263874 39 1 0 -2.718142 0.170982 -2.524826 40 1 0 -5.976011 -1.369680 0.873114 41 1 0 -5.106333 -0.186782 -3.168838 42 1 0 -3.783293 1.870612 2.347707 43 1 0 3.092248 -1.057009 3.208927 44 1 0 -3.189116 4.403488 -0.905460 45 1 0 5.064232 -0.544440 2.339141 46 1 0 3.253508 -0.527640 -1.558584 47 1 0 7.242975 -0.014849 1.340722 48 1 0 5.450786 0.006658 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497903 4.261844 6.304136 0.000000 5 N 4.899456 3.419300 6.053785 2.984355 0.000000 6 N 2.573568 5.382350 8.719617 3.123626 4.944737 7 N 5.805657 4.561951 6.340269 2.859952 1.361111 8 N 6.986594 4.557007 5.835114 4.799864 2.196688 9 N 9.349245 12.933278 15.822777 9.619076 11.440162 10 C 3.769848 2.880198 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377879 2.386853 3.823042 12 C 3.503013 2.910024 6.372440 2.406332 1.448846 13 C 4.964556 2.371802 4.139911 2.421645 2.835614 14 C 3.988473 4.116496 6.372270 2.818196 5.004307 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210151 1.357045 3.592752 3.735861 3.312714 17 C 6.203379 3.617776 3.614997 2.755154 3.620466 18 C 2.543079 6.291350 9.970608 4.342764 5.732381 19 C 6.532765 2.340393 2.347510 4.869786 4.340121 20 C 7.367083 4.114624 2.357868 4.143434 4.582004 21 C 5.764395 3.431284 5.731877 4.208859 1.345658 22 C 1.710383 6.014537 10.140849 5.030450 5.800619 23 C 7.480815 3.594956 1.344170 4.997544 4.859067 24 C 3.975608 7.679159 11.131249 5.174389 6.776110 25 C 6.931925 5.057745 6.174803 4.064952 2.089880 26 C 4.687851 8.733812 12.415658 6.486652 7.791980 27 C 4.985235 8.162061 11.110500 5.012882 7.061424 28 C 6.062761 10.024741 13.530466 7.443887 8.885468 29 C 6.297773 9.529118 12.338021 6.195475 8.249805 30 C 6.763754 10.391499 13.503794 7.325876 9.098866 31 C 8.182476 11.784107 14.765670 8.563696 10.369302 32 H 2.792872 2.385043 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417966 2.544523 2.078350 34 H 3.160225 2.315228 6.432988 3.354396 2.058551 35 H 4.442438 4.961142 6.900294 2.519960 5.198957 36 H 4.846393 3.915629 5.432272 3.124061 5.125780 37 H 3.965044 4.651822 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329277 0.973978 2.528350 39 H 6.397100 4.495182 4.500350 2.338610 3.879391 40 H 6.953781 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766015 5.401413 42 H 5.637770 2.992277 5.760356 4.855227 2.130692 43 H 2.443917 6.818468 11.098874 6.059935 6.589517 44 H 7.884547 6.060610 6.605018 4.668868 3.130892 45 H 4.405095 8.662549 12.625257 6.918086 7.887996 46 H 4.927899 7.580149 10.212190 4.181315 6.528139 47 H 6.756033 10.860237 14.509681 8.450804 9.721802 48 H 7.127419 10.038259 12.483516 6.420732 8.672137 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150719 13.294468 0.000000 10 C 3.259494 2.981916 4.402386 10.471592 0.000000 11 C 2.489872 4.477509 5.836074 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608033 1.545998 13 C 4.680476 3.328882 4.134684 11.886325 1.529508 14 C 2.976520 5.407380 6.876420 10.042856 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539491 16 C 5.548804 4.138996 4.253946 12.994067 2.566546 17 C 5.484103 3.630538 4.466848 12.256772 2.548536 18 C 1.377969 6.117316 7.905877 6.863435 4.428302 19 C 6.873064 5.025230 4.696817 14.280631 3.858757 20 C 6.819284 4.602868 4.891315 13.600056 3.841601 21 C 6.176889 2.211264 1.325361 12.733716 3.512916 22 C 2.318863 6.444837 7.936650 7.765005 4.747941 23 C 7.395702 5.194952 4.979765 14.531205 4.325187 24 C 2.452673 6.938036 8.890093 5.399677 5.567371 25 C 6.593857 1.327926 1.355638 12.342820 4.069004 26 C 3.742647 7.995565 9.862885 4.835584 6.807047 27 C 2.837416 6.982961 9.105793 4.835988 5.722003 28 C 4.879060 8.940506 10.898917 3.515379 7.935257 29 C 4.221914 8.043586 10.216126 3.514539 7.022451 30 C 5.079070 8.969635 11.069241 2.592851 8.037406 31 C 6.469227 10.142978 12.272899 1.169486 9.363196 32 H 3.324357 4.945873 5.916939 10.938192 2.137576 33 H 3.112016 2.718729 4.223347 9.656093 2.161797 34 H 4.066327 3.309063 3.924199 11.200570 2.202360 35 H 2.751996 5.345815 7.080530 9.272648 2.816348 36 H 4.023612 5.499752 6.754239 11.014819 2.759721 37 H 3.183611 6.416945 7.837745 10.016605 3.494623 38 H 3.848336 2.036583 4.123373 9.901213 1.933704 39 H 5.242428 3.559250 4.831631 11.546877 2.716102 40 H 7.614826 5.836088 5.196223 15.125957 4.720013 41 H 7.550368 5.200718 5.515757 13.995667 4.713456 42 H 6.480141 3.238616 2.156069 13.285751 3.897739 43 H 3.361917 7.264605 8.658170 7.724252 5.755644 44 H 7.321688 2.102268 2.148508 12.603525 4.910075 45 H 4.100908 8.245315 9.945342 5.638851 7.038488 46 H 2.460985 6.382495 8.544518 5.654582 5.007837 47 H 5.844810 9.812810 11.704352 3.497458 8.886341 48 H 4.853801 8.323777 10.556304 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525415 2.527063 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395154 3.821306 4.502872 17 C 3.561604 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464955 5.896764 4.266634 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842271 20 C 4.741288 4.805430 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406101 5.983024 5.409967 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074173 2.795749 5.164427 6.528236 24 C 4.932408 5.641173 7.049921 5.295417 3.580009 25 C 5.598184 3.472817 4.017820 6.504779 6.180375 26 C 6.160011 6.687511 8.310153 6.611644 4.721868 27 C 5.226981 6.045391 7.131856 5.283638 4.131721 28 C 7.355650 7.865353 9.434777 7.671967 5.972251 29 C 6.590682 7.325264 8.410628 6.556542 5.515956 30 C 7.549287 8.154107 9.488076 7.656162 6.312958 31 C 8.920727 9.492056 10.793566 8.952338 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733413 1.090666 2.894074 4.204484 3.055480 35 H 2.162027 4.182677 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433826 2.692326 3.769048 3.741893 39 H 3.743870 3.893914 2.131656 3.593828 4.909426 40 H 5.173054 5.056529 3.427959 5.629370 6.493618 41 H 5.621462 5.718230 3.426277 5.354347 7.007166 42 H 4.941337 2.866132 3.708852 6.203395 5.552121 43 H 4.942723 5.336840 7.144104 5.843058 3.495853 44 H 6.458154 4.456003 4.813001 7.234618 7.034388 45 H 6.337562 6.752521 8.532618 6.954121 4.842866 46 H 4.582059 5.547087 6.332712 4.472201 3.733281 47 H 8.292691 8.715492 10.397216 8.667813 6.866085 48 H 7.060794 7.836954 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371335 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391140 8.125626 2.427375 0.000000 21 C 3.402024 4.127217 6.924784 4.114051 4.741381 22 C 6.649343 7.239750 1.376702 8.010682 8.519336 23 C 2.366290 2.385803 8.641017 1.387356 1.386599 24 C 7.941558 7.779516 1.463881 9.287582 9.147616 25 C 4.567082 4.128324 7.414529 5.156518 4.759790 26 C 9.123889 9.107474 2.503364 10.490133 10.477714 27 C 8.196402 7.623425 2.482276 9.482936 8.981699 28 C 10.335980 10.121266 3.772450 11.691444 11.500161 29 C 9.523744 8.803012 3.759300 10.792925 10.149083 30 C 10.524711 9.993337 4.270606 11.838310 11.359628 31 C 11.873837 11.218352 5.693958 13.172005 12.572903 32 H 2.772116 3.860979 4.307461 4.003767 4.835082 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952268 4.199399 4.726600 4.237200 5.201659 35 H 4.538167 3.777496 4.084395 5.554494 4.933054 36 H 3.348052 2.966874 5.334115 4.131622 3.813349 37 H 4.555458 4.597588 4.284935 5.519837 5.550932 38 H 3.973737 2.853455 4.934857 5.020760 4.165552 39 H 3.352945 1.084761 6.559274 3.870444 2.148385 40 H 2.153579 3.868418 8.680556 1.082753 3.412936 41 H 3.841394 2.165387 8.883603 3.402234 1.083672 42 H 3.307952 4.620652 7.161734 3.951045 5.121199 43 H 7.562487 8.271602 2.221458 8.915675 9.539875 44 H 5.448409 4.657961 8.147848 5.913273 5.173153 45 H 9.206910 9.459471 2.733620 10.582633 10.810521 46 H 7.469889 6.706737 2.674711 8.704230 8.043517 47 H 11.248029 11.131845 4.647538 12.615373 12.512409 48 H 9.895483 8.926658 4.628922 11.105405 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830588 0.000000 23 C 4.712871 8.830676 0.000000 24 C 8.028243 2.531824 9.800387 0.000000 25 C 2.088000 7.664112 5.218697 8.241810 0.000000 26 C 8.987384 3.009908 11.079729 1.404592 9.261163 27 C 8.382009 3.777855 9.803213 1.404061 8.287385 28 C 10.112866 4.392608 12.197011 2.426395 10.192228 29 C 9.577011 4.954259 11.044808 2.426735 9.312309 30 C 10.389577 5.209924 12.190053 2.806828 10.223143 31 C 11.663340 6.608854 13.463949 4.230192 11.362459 32 H 4.769401 4.220707 4.865103 5.680621 5.927783 33 H 3.261427 3.777021 6.106454 4.772146 3.893296 34 H 2.650069 4.434963 5.188846 6.037258 4.135309 35 H 6.311272 4.899289 5.688986 4.866670 6.504412 36 H 5.949605 5.809704 4.298699 6.363654 6.447131 37 H 6.865300 4.714257 5.933462 5.295564 7.529804 38 H 3.740002 5.586802 5.063544 5.680808 3.226424 39 H 4.611267 7.203512 3.373359 7.386064 4.187780 40 H 4.581688 8.530119 2.162898 10.014567 5.867298 41 H 5.565438 9.384183 2.144949 9.807391 5.254246 42 H 1.081384 6.873344 4.810256 8.373903 3.149074 43 H 7.545072 1.080708 9.798832 2.938034 8.440604 44 H 3.132560 8.506066 5.763916 8.849473 1.081012 45 H 8.994419 2.702632 11.292886 2.164335 9.474913 46 H 7.864005 4.051314 8.925874 2.148174 7.685911 47 H 10.907808 5.048991 13.172306 3.409717 11.036821 48 H 10.013962 5.899611 11.226272 3.410420 9.559595 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714571 3.715106 2.451267 2.450650 1.423365 32 H 6.801590 6.138926 8.069407 7.517271 8.391078 33 H 5.747127 5.236438 6.894893 6.474095 7.219182 34 H 6.980387 6.633231 8.245193 7.952947 8.684996 35 H 6.244669 4.596284 7.172963 5.787401 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673879 37 H 6.527694 5.374734 7.590540 6.620419 7.638533 38 H 6.927970 5.495557 7.831682 6.592101 7.692069 39 H 8.742161 7.056899 9.650058 8.146681 9.392398 40 H 11.161031 10.312164 12.409030 11.648302 12.641436 41 H 11.164564 9.507678 12.113038 10.597530 11.862559 42 H 9.276324 8.867385 10.476947 10.115800 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868005 8.764099 10.700654 9.687237 10.624397 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786436 0.000000 33 H 8.545547 3.311540 0.000000 34 H 10.061054 2.564659 1.776594 0.000000 35 H 8.218613 3.060424 4.287399 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513132 1.773178 37 H 8.929386 2.486993 4.911975 4.842244 1.770632 38 H 8.879204 4.030806 2.561802 3.493655 3.465205 39 H 10.550867 4.311734 4.500791 4.652723 3.455631 40 H 14.000543 4.536938 6.138549 4.707837 6.437701 41 H 13.013050 5.810683 6.567382 6.204397 5.485200 42 H 12.186652 4.674162 3.656045 2.544609 6.692920 43 H 6.607811 5.157018 4.584911 5.189841 5.964425 44 H 11.681133 6.870126 4.781375 5.187313 7.118400 45 H 4.579988 6.829765 5.822083 6.887206 6.744229 46 H 4.593754 5.574948 4.866239 6.221986 3.671386 47 H 2.674453 8.946577 7.720604 9.031736 8.214099 48 H 2.673213 8.048942 7.045424 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118973 4.648928 2.380628 0.000000 40 H 4.945168 6.183513 5.997524 4.953115 0.000000 41 H 4.480426 6.246388 4.717389 2.499240 4.300345 42 H 6.157386 6.977086 4.550427 5.269237 4.181140 43 H 6.856024 5.696151 6.559565 8.254970 9.369478 44 H 7.139967 8.291923 3.748338 4.556124 6.652788 45 H 8.034675 6.818798 7.355952 9.205181 11.167687 46 H 5.409669 4.672187 4.714340 6.089523 9.581555 47 H 9.744999 8.545773 8.813007 10.686480 13.296459 48 H 7.740519 6.970329 6.780024 8.170731 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034532 0.000000 43 H 10.423527 7.522349 0.000000 44 H 5.465270 4.165525 9.284436 0.000000 45 H 11.571782 9.171219 2.215395 10.155156 0.000000 46 H 8.520331 8.398052 4.799521 8.139410 4.297821 47 H 13.148046 11.231544 4.669564 11.549700 2.454431 48 H 10.575613 10.628695 6.335642 9.836931 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9096322259 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2237 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3343 2929. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000245 -0.000004159 -0.000002060 2 9 -0.000000245 -0.000002988 -0.000002122 3 9 0.000000139 0.000001951 -0.000002493 4 8 0.000000118 0.000001773 0.000000721 5 7 -0.000000372 -0.000001474 0.000003062 6 7 -0.000000028 -0.000000262 -0.000001259 7 7 -0.000000212 0.000000153 0.000004628 8 7 -0.000000480 -0.000001620 0.000005112 9 7 0.000000317 0.000003349 0.000002395 10 6 -0.000000083 0.000000006 -0.000000274 11 6 0.000000012 -0.000000469 -0.000002377 12 6 -0.000000242 -0.000001844 0.000001325 13 6 -0.000000050 0.000000463 -0.000000921 14 6 0.000000273 0.000001493 -0.000003801 15 6 -0.000000097 -0.000001341 -0.000001861 16 6 0.000000161 -0.000000954 -0.000001876 17 6 0.000000429 0.000002598 -0.000000367 18 6 -0.000000108 -0.000001537 -0.000000799 19 6 0.000000100 -0.000000571 -0.000002165 20 6 0.000000406 0.000003167 -0.000001194 21 6 -0.000000118 -0.000002741 0.000003508 22 6 -0.000000319 -0.000003659 -0.000001174 23 6 0.000000197 0.000001503 -0.000001870 24 6 -0.000000026 -0.000000510 -0.000000170 25 6 -0.000000122 0.000000077 0.000005362 26 6 -0.000000057 -0.000001711 0.000000251 27 6 0.000000208 0.000001741 0.000000080 28 6 -0.000000068 -0.000000729 0.000000671 29 6 0.000000432 0.000002752 0.000000901 30 6 0.000000259 0.000001524 0.000001171 31 6 -0.000000368 0.000002336 0.000002100 32 1 -0.000000000 -0.000001730 -0.000003234 33 1 -0.000000286 -0.000001984 0.000001990 34 1 -0.000000313 -0.000003354 0.000000455 35 1 0.000000369 0.000002735 -0.000003002 36 1 0.000000390 0.000002105 -0.000004207 37 1 0.000000318 0.000001047 -0.000005314 38 1 0.000000116 0.000001922 0.000002132 39 1 0.000000331 0.000003844 0.000000058 40 1 -0.000000070 -0.000001818 -0.000002906 41 1 0.000000448 0.000004739 -0.000000918 42 1 -0.000000468 -0.000004008 0.000002598 43 1 -0.000000425 -0.000004991 -0.000001060 44 1 -0.000000182 0.000001281 0.000006740 45 1 -0.000000338 -0.000003478 0.000000084 46 1 0.000000234 0.000002674 -0.000000187 47 1 -0.000000278 -0.000001741 0.000001222 48 1 0.000000343 0.000004440 0.000001047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006740 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000058 Search for a local minimum. Step number 37 out of a maximum of 270 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 18 19 37 DE= -1.32D-11 DEPred=-1.61D-12 R= 8.18D+00 Trust test= 8.18D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00209 0.00354 0.00519 0.00533 Eigenvalues --- 0.00763 0.00988 0.01398 0.01460 0.01548 Eigenvalues --- 0.01645 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02194 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02364 Eigenvalues --- 0.02452 0.02466 0.02829 0.03355 0.03891 Eigenvalues --- 0.04559 0.04950 0.05161 0.05416 0.05628 Eigenvalues --- 0.05672 0.05875 0.06421 0.06731 0.06993 Eigenvalues --- 0.07655 0.07757 0.08426 0.09267 0.12757 Eigenvalues --- 0.14552 0.15422 0.15832 0.15990 0.16000 Eigenvalues --- 0.16001 0.16005 0.16005 0.16007 0.16022 Eigenvalues --- 0.16033 0.16041 0.16154 0.16365 0.17056 Eigenvalues --- 0.17814 0.19161 0.19422 0.20918 0.22023 Eigenvalues --- 0.22485 0.22815 0.23205 0.23359 0.23863 Eigenvalues --- 0.24098 0.24371 0.24798 0.24916 0.24976 Eigenvalues --- 0.25215 0.25396 0.26045 0.26441 0.27074 Eigenvalues --- 0.27546 0.28616 0.29111 0.30400 0.30415 Eigenvalues --- 0.31894 0.32645 0.33162 0.33933 0.34417 Eigenvalues --- 0.34458 0.34547 0.34587 0.34872 0.35260 Eigenvalues --- 0.35323 0.35379 0.35417 0.35506 0.35554 Eigenvalues --- 0.35654 0.35821 0.35837 0.36101 0.36420 Eigenvalues --- 0.36937 0.39500 0.41510 0.41960 0.42283 Eigenvalues --- 0.42822 0.43065 0.44659 0.45221 0.46110 Eigenvalues --- 0.46409 0.46658 0.46891 0.47108 0.47473 Eigenvalues --- 0.47897 0.48257 0.48680 0.50730 0.51452 Eigenvalues --- 0.52219 0.52942 0.54521 0.55326 0.59584 Eigenvalues --- 0.63554 0.64930 1.22245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.29247771D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41708573D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 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-0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.605803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590352 2 9 0 -3.561515 -1.046527 1.719354 3 9 0 -6.948026 -0.992604 -1.521164 4 8 0 -0.807829 0.397999 -1.195071 5 7 0 -2.256601 1.996817 0.866778 6 7 0 1.600752 -1.023363 0.196154 7 7 0 -2.030563 2.790642 -0.215521 8 7 0 -3.938101 3.410174 0.846230 9 7 0 8.794183 0.587674 -1.735463 10 6 0 -1.523821 -0.145864 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427888 0.829457 1.089618 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410835 -0.970604 15 6 0 0.517307 -1.309251 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690139 -0.895107 1.030173 19 6 0 -5.271900 -1.034652 0.121894 20 6 0 -4.766165 -0.362332 -2.155027 21 6 0 -3.399737 2.371834 1.469605 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795962 -1.188319 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068346 3.618019 -0.172633 26 6 0 5.138296 -0.426766 1.262581 27 6 0 4.131801 -0.414478 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358772 -0.115615 -1.500267 30 6 0 6.490892 0.030172 -0.683363 31 6 0 7.755396 0.336504 -1.260559 32 1 0 -1.480977 -1.970046 1.007379 33 1 0 -0.387935 1.150008 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965658 -1.733770 36 1 0 -1.752111 -2.572894 -1.399690 37 1 0 -0.343198 -3.381906 -0.694752 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718145 0.170979 -2.524826 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186786 -3.168837 42 1 0 -3.783288 1.870618 2.347707 43 1 0 3.092246 -1.057010 3.208927 44 1 0 -3.189110 4.403492 -0.905461 45 1 0 5.064232 -0.544448 2.339141 46 1 0 3.253506 -0.527631 -1.558583 47 1 0 7.242975 -0.014855 1.340723 48 1 0 5.450785 0.006668 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261844 6.304136 0.000000 5 N 4.899455 3.419302 6.053789 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123626 4.944735 7 N 5.805657 4.561954 6.340275 2.859954 1.361111 8 N 6.986594 4.557011 5.835123 4.799866 2.196688 9 N 9.349244 12.933276 15.822779 9.619077 11.440156 10 C 3.769848 2.880198 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377879 2.386852 3.823043 12 C 3.503013 2.910025 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116497 6.372272 2.818194 5.004309 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735861 3.312718 17 C 6.203378 3.617776 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342765 5.732378 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764394 3.431288 5.731884 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174391 6.776106 25 C 6.931925 5.057749 6.174811 4.064954 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162059 11.110502 5.012881 7.061418 28 C 6.062761 10.024739 13.530468 7.443889 8.885465 29 C 6.297773 9.529117 12.338023 6.195475 8.249799 30 C 6.763753 10.391497 13.503796 7.325877 9.098861 31 C 8.182476 11.784105 14.765672 8.563697 10.369296 32 H 2.792872 2.385044 6.102257 3.303263 4.044424 33 H 3.170046 3.894469 7.417967 2.544524 2.078350 34 H 3.160225 2.315228 6.432988 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198957 36 H 4.846392 3.915632 5.432275 3.124058 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097820 4.559292 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401416 42 H 5.637769 2.992281 5.760362 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060614 6.605027 4.668870 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887996 46 H 4.927899 7.580147 10.212191 4.181313 6.528132 47 H 6.756033 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038257 12.483519 6.420731 8.672129 6 7 8 9 10 6 N 0.000000 7 N 5.282287 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620500 11.150713 13.294461 0.000000 10 C 3.259494 2.981918 4.402388 10.471592 0.000000 11 C 2.489872 4.477510 5.836076 10.058207 1.558275 12 C 3.661131 2.431636 3.608394 10.608029 1.545998 13 C 4.680476 3.328886 4.134689 11.886325 1.529508 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878672 2.539491 16 C 5.548803 4.139000 4.253953 12.994066 2.566546 17 C 5.484104 3.630543 4.466854 12.256774 2.548535 18 C 1.377969 6.117313 7.905874 6.863435 4.428302 19 C 6.873063 5.025236 4.696825 14.280631 3.858757 20 C 6.819285 4.602873 4.891323 13.600058 3.841601 21 C 6.176886 2.211264 1.325362 12.733709 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194958 4.979774 14.531206 4.325187 24 C 2.452673 6.938032 8.890089 5.399676 5.567371 25 C 6.593854 1.327926 1.355638 12.342813 4.069006 26 C 3.742647 7.995564 9.862882 4.835583 6.807048 27 C 2.837416 6.982955 9.105787 4.835987 5.722002 28 C 4.879060 8.940504 10.898913 3.515378 7.935258 29 C 4.221915 8.043580 10.216119 3.514538 7.022450 30 C 5.079070 8.969630 11.069235 2.592850 8.037406 31 C 6.469227 10.142973 12.272892 1.169486 9.363195 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656088 2.161797 34 H 4.066325 3.309063 3.924198 11.200566 2.202360 35 H 2.751997 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499755 6.754244 11.014819 2.759721 37 H 3.183611 6.416947 7.837748 10.016605 3.494623 38 H 3.848335 2.036586 4.123375 9.901212 1.933704 39 H 5.242429 3.559255 4.831635 11.546880 2.716102 40 H 7.614825 5.836093 5.196231 15.125957 4.720013 41 H 7.550369 5.200724 5.515765 13.995670 4.713456 42 H 6.480138 3.238615 2.156069 13.285744 3.897740 43 H 3.361917 7.264602 8.658167 7.724251 5.755644 44 H 7.321686 2.102269 2.148509 12.603518 4.910077 45 H 4.100908 8.245316 9.945341 5.638850 7.038490 46 H 2.460985 6.382487 8.544510 5.654582 5.007835 47 H 5.844810 9.812809 11.704350 3.497457 8.886342 48 H 4.853801 8.323769 10.556295 3.495655 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395154 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741288 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406105 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045387 7.131856 5.283640 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972252 29 C 6.590683 7.325260 8.410628 6.556543 5.515956 30 C 7.549287 8.154104 9.488077 7.656162 6.312958 31 C 8.920727 9.492052 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894074 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163288 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741893 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718231 3.426277 5.354348 7.007166 42 H 4.941339 2.866132 3.708856 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495854 44 H 6.458155 4.456004 4.813006 7.234621 7.034387 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547082 6.332712 4.472204 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836948 8.700503 6.854959 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127221 6.924780 4.114058 4.741386 22 C 6.649341 7.239750 1.376702 8.010681 8.519336 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567088 4.128331 7.414526 5.156525 4.759797 26 C 9.123889 9.107476 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121268 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873836 11.218353 5.693957 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134291 4.466972 3.699408 5.457706 5.719024 34 H 2.952268 4.199399 4.726598 4.237200 5.201659 35 H 4.538168 3.777497 4.084396 5.554496 4.933055 36 H 3.348054 2.966874 5.334115 4.131625 3.813350 37 H 4.555459 4.597588 4.284934 5.519839 5.550933 38 H 3.973738 2.853455 4.934857 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148385 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620656 7.161730 3.951052 5.121204 43 H 7.562485 8.271602 2.221458 8.915673 9.539874 44 H 5.448415 4.657968 8.147846 5.913280 5.173161 45 H 9.206910 9.459473 2.733620 10.582633 10.810523 46 H 7.469888 6.706737 2.674711 8.704231 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895482 8.926659 4.628922 11.105405 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712878 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218705 8.241806 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261161 27 C 8.382002 3.777855 9.803214 1.404061 8.287378 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577005 4.954259 11.044809 2.426735 9.312302 30 C 10.389571 5.209923 12.190054 2.806827 10.223137 31 C 11.663334 6.608853 13.463950 4.230191 11.362453 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772142 3.893295 34 H 2.650069 4.434961 5.188846 6.037256 4.135309 35 H 6.311273 4.899289 5.688988 4.866671 6.504414 36 H 5.949610 5.809704 4.298701 6.363654 6.447135 37 H 6.865303 4.714257 5.933464 5.295565 7.529807 38 H 3.740003 5.586803 5.063545 5.680808 3.226426 39 H 4.611270 7.203512 3.373359 7.386066 4.187785 40 H 4.581694 8.530117 2.162898 10.014566 5.867305 41 H 5.565443 9.384184 2.144949 9.807393 5.254254 42 H 1.081384 6.873341 4.810262 8.373898 3.149074 43 H 7.545068 1.080708 9.798831 2.938034 8.440601 44 H 3.132561 8.506064 5.763925 8.849469 1.081012 45 H 8.994418 2.702632 11.292887 2.164335 9.474913 46 H 7.863998 4.051315 8.925875 2.148174 7.685903 47 H 10.907805 5.048991 13.172307 3.409716 11.036819 48 H 10.013954 5.899611 11.226274 3.410420 9.559586 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236432 6.894891 6.474089 7.219177 34 H 6.980386 6.633227 8.245191 7.952943 8.684993 35 H 6.244669 4.596286 7.172963 5.787403 6.985018 36 H 7.692286 6.284695 8.739567 7.524161 8.673879 37 H 6.527693 5.374736 7.590539 6.620420 7.638533 38 H 6.927972 5.495555 7.831684 6.592099 7.692068 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161030 10.312164 12.409030 11.648302 12.641436 41 H 11.164567 9.507680 12.113040 10.597532 11.862562 42 H 9.276321 8.867379 10.476943 10.115794 10.868919 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764092 10.700651 9.687229 10.624392 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545542 3.311540 0.000000 34 H 10.061050 2.564661 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929386 2.486993 4.911974 4.842245 1.770632 38 H 8.879204 4.030806 2.561803 3.493656 3.465202 39 H 10.550869 4.311733 4.500791 4.652722 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567382 6.204397 5.485202 42 H 12.186645 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189839 5.964425 44 H 11.681126 6.870128 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822083 6.887206 6.744228 46 H 4.593753 5.574948 4.866231 6.221981 3.671389 47 H 2.674452 8.946576 7.720602 9.031734 8.214098 48 H 2.673212 8.048942 7.045416 8.554817 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118973 4.648928 2.380627 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480427 6.246389 4.717388 2.499240 4.300345 42 H 6.157391 6.977090 4.550428 5.269240 4.181147 43 H 6.856024 5.696151 6.559567 8.254970 9.369475 44 H 7.139971 8.291926 3.748340 4.556130 6.652795 45 H 8.034674 6.818796 7.355956 9.205184 11.167686 46 H 5.409672 4.672190 4.714335 6.089524 9.581555 47 H 9.744999 8.545771 8.813010 10.686483 13.296458 48 H 7.740520 6.970332 6.780020 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034536 0.000000 43 H 10.423528 7.522345 0.000000 44 H 5.465279 4.165525 9.284434 0.000000 45 H 11.571785 9.171217 2.215395 10.155157 0.000000 46 H 8.520332 8.398046 4.799521 8.139401 4.297821 47 H 13.148049 11.231540 4.669563 11.549698 2.454430 48 H 10.575616 10.628688 6.335642 9.836921 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094405209 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2570 210. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000304 -0.000004135 -0.000002027 2 9 -0.000000197 -0.000003026 -0.000002070 3 9 0.000000240 0.000001968 -0.000002463 4 8 0.000000130 0.000001977 0.000000717 5 7 -0.000000306 -0.000001501 0.000002991 6 7 0.000000064 -0.000000232 -0.000001230 7 7 -0.000000120 0.000000031 0.000004325 8 7 -0.000000406 -0.000001642 0.000005175 9 7 0.000000178 0.000003295 0.000002445 10 6 -0.000000066 0.000000060 -0.000000282 11 6 0.000000029 -0.000000480 -0.000002345 12 6 -0.000000243 -0.000001842 0.000001286 13 6 0.000000016 0.000000583 -0.000000877 14 6 0.000000282 0.000001474 -0.000003810 15 6 -0.000000011 -0.000001423 -0.000001829 16 6 0.000000043 -0.000000924 -0.000001741 17 6 0.000000346 0.000002621 -0.000000499 18 6 -0.000000118 -0.000001513 -0.000000843 19 6 0.000000073 -0.000000571 -0.000002216 20 6 0.000000348 0.000003141 -0.000001171 21 6 -0.000000341 -0.000002697 0.000003439 22 6 -0.000000282 -0.000003691 -0.000001242 23 6 0.000000212 0.000001505 -0.000001928 24 6 -0.000000048 -0.000000509 -0.000000139 25 6 -0.000000154 0.000000062 0.000005527 26 6 -0.000000212 -0.000001745 0.000000271 27 6 0.000000094 0.000001717 0.000000157 28 6 -0.000000145 -0.000000791 0.000001070 29 6 0.000000094 0.000002699 0.000000724 30 6 0.000000047 0.000001456 0.000001221 31 6 0.000000420 0.000002570 0.000001772 32 1 -0.000000034 -0.000001757 -0.000003193 33 1 -0.000000266 -0.000001991 0.000001958 34 1 -0.000000326 -0.000003409 0.000000515 35 1 0.000000371 0.000002744 -0.000002984 36 1 0.000000366 0.000002106 -0.000004210 37 1 0.000000306 0.000001065 -0.000005297 38 1 0.000000120 0.000001891 0.000002172 39 1 0.000000331 0.000003846 0.000000039 40 1 -0.000000062 -0.000001815 -0.000002915 41 1 0.000000462 0.000004735 -0.000000889 42 1 -0.000000493 -0.000004032 0.000002601 43 1 -0.000000434 -0.000004991 -0.000001071 44 1 -0.000000159 0.000001227 0.000006781 45 1 -0.000000321 -0.000003463 0.000000045 46 1 0.000000267 0.000002679 -0.000000177 47 1 -0.000000180 -0.000001720 0.000001244 48 1 0.000000385 0.000004453 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000037 Search for a local minimum. Step number 38 out of a maximum of 270 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 18 19 38 DE= -2.32D-11 DEPred=-1.61D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00211 0.00348 0.00519 0.00533 Eigenvalues --- 0.00766 0.00988 0.01398 0.01459 0.01550 Eigenvalues --- 0.01644 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02364 Eigenvalues --- 0.02450 0.02466 0.02827 0.03346 0.03893 Eigenvalues --- 0.04586 0.04951 0.05164 0.05422 0.05628 Eigenvalues --- 0.05672 0.05879 0.06435 0.06746 0.06990 Eigenvalues --- 0.07649 0.07770 0.08429 0.09261 0.12749 Eigenvalues --- 0.14551 0.15415 0.15831 0.15990 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16007 0.16023 Eigenvalues --- 0.16033 0.16040 0.16156 0.16358 0.17051 Eigenvalues --- 0.17813 0.19158 0.19427 0.20923 0.22021 Eigenvalues --- 0.22482 0.22817 0.23268 0.23365 0.23871 Eigenvalues --- 0.24097 0.24373 0.24802 0.24923 0.24974 Eigenvalues --- 0.25219 0.25401 0.26049 0.26456 0.27092 Eigenvalues --- 0.27546 0.28685 0.29144 0.30391 0.30419 Eigenvalues --- 0.31895 0.32645 0.33163 0.33931 0.34422 Eigenvalues --- 0.34458 0.34546 0.34586 0.34876 0.35270 Eigenvalues --- 0.35327 0.35379 0.35417 0.35509 0.35552 Eigenvalues --- 0.35653 0.35820 0.35834 0.36107 0.36416 Eigenvalues --- 0.36954 0.39421 0.41508 0.42039 0.42293 Eigenvalues --- 0.42840 0.43024 0.44702 0.45208 0.46118 Eigenvalues --- 0.46431 0.46661 0.46904 0.47105 0.47462 Eigenvalues --- 0.47877 0.48272 0.48685 0.50753 0.51440 Eigenvalues --- 0.52225 0.52938 0.54529 0.55315 0.59581 Eigenvalues --- 0.63564 0.64862 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.06975289D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41500051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 -0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 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-3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.436769D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046527 1.719353 3 9 0 -6.948024 -0.992604 -1.521168 4 8 0 -0.807828 0.398003 -1.195068 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030568 2.790641 -0.215520 8 7 0 -3.938107 3.410170 0.846232 9 7 0 8.794185 0.587668 -1.735466 10 6 0 -1.523821 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427890 0.829457 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760025 -2.410832 -0.970603 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030173 19 6 0 -5.271899 -1.034652 0.121891 20 6 0 -4.766162 -0.362331 -2.155028 21 6 0 -3.399741 2.371830 1.469607 22 6 0 2.418075 -1.093437 2.365071 23 6 0 -5.660646 -0.795962 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068353 3.618017 -0.172631 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414482 -0.932556 28 6 0 6.369618 -0.127903 0.707344 29 6 0 5.358774 -0.115621 -1.500269 30 6 0 6.490894 0.030169 -0.683364 31 6 0 7.755398 0.336499 -1.260561 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150011 1.199252 34 1 0 -1.754784 0.369082 2.022759 35 1 0 -0.119991 -1.965655 -1.733769 36 1 0 -1.752111 -2.572892 -1.399689 37 1 0 -0.343197 -3.381903 -0.694751 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718143 0.170981 -2.524826 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186784 -3.168839 42 1 0 -3.783292 1.870613 2.347708 43 1 0 3.092248 -1.057008 3.208927 44 1 0 -3.189118 4.403489 -0.905459 45 1 0 5.064233 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340722 48 1 0 5.450786 0.006659 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805657 4.561949 6.340270 2.859952 1.361111 8 N 6.986593 4.557006 5.835117 4.799865 2.196688 9 N 9.349245 12.933278 15.822778 9.619077 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372440 2.406331 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116496 6.372270 2.818196 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210151 1.357044 3.592753 3.735861 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582005 21 C 5.764393 3.431283 5.731881 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030450 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679159 11.131250 5.174390 6.776111 25 C 6.931924 5.057744 6.174805 4.064952 2.089880 26 C 4.687851 8.733812 12.415658 6.486654 7.791982 27 C 4.985235 8.162060 11.110501 5.012883 7.061425 28 C 6.062761 10.024741 13.530467 7.443888 8.885470 29 C 6.297773 9.529118 12.338022 6.195477 8.249807 30 C 6.763754 10.391499 13.503795 7.325877 9.098868 31 C 8.182476 11.784107 14.765671 8.563697 10.369303 32 H 2.792872 2.385043 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417966 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900294 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651822 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528351 39 H 6.397100 4.495181 4.500350 2.338610 3.879392 40 H 6.953780 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766015 5.401414 42 H 5.637769 2.992277 5.760360 4.855227 2.130692 43 H 2.443917 6.818468 11.098874 6.059936 6.589516 44 H 7.884547 6.060609 6.605020 4.668869 3.130892 45 H 4.405095 8.662548 12.625258 6.918087 7.887998 46 H 4.927899 7.580148 10.212191 4.181316 6.528139 47 H 6.756033 10.860236 14.509682 8.450806 9.721804 48 H 7.127419 10.038259 12.483517 6.420733 8.672138 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150722 13.294471 0.000000 10 C 3.259495 2.981916 4.402386 10.471593 0.000000 11 C 2.489872 4.477508 5.836074 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608034 1.545998 13 C 4.680477 3.328882 4.134686 11.886326 1.529507 14 C 2.976520 5.407380 6.876421 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138995 4.253947 12.994067 2.566546 17 C 5.484103 3.630539 4.466851 12.256773 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025230 4.696819 14.280631 3.858757 20 C 6.819284 4.602869 4.891319 13.600057 3.841601 21 C 6.176889 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444838 7.936649 7.765005 4.747941 23 C 7.395702 5.194952 4.979768 14.531206 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995568 9.862886 4.835583 6.807048 27 C 2.837416 6.982963 9.105795 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515379 7.935258 29 C 4.221915 8.043588 10.216128 3.514539 7.022452 30 C 5.079070 8.969638 11.069243 2.592850 8.037407 31 C 6.469227 10.142981 12.272901 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656094 2.161797 34 H 4.066327 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345815 7.080531 9.272648 2.816348 36 H 4.023612 5.499753 6.754241 11.014819 2.759721 37 H 3.183610 6.416945 7.837746 10.016603 3.494623 38 H 3.848336 2.036584 4.123374 9.901215 1.933704 39 H 5.242428 3.559252 4.831634 11.546879 2.716102 40 H 7.614825 5.836088 5.196224 15.125957 4.720012 41 H 7.550368 5.200720 5.515761 13.995668 4.713456 42 H 6.480141 3.238615 2.156069 13.285751 3.897739 43 H 3.361917 7.264605 8.658169 7.724252 5.755644 44 H 7.321689 2.102269 2.148509 12.603529 4.910075 45 H 4.100908 8.245318 9.945344 5.638851 7.038490 46 H 2.460985 6.382496 8.544519 5.654582 5.007838 47 H 5.844810 9.812813 11.704355 3.497458 8.886342 48 H 4.853801 8.323779 10.556305 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896764 4.266634 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406102 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074173 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598184 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590682 7.325265 8.410628 6.556541 5.515956 30 C 7.549288 8.154108 9.488077 7.656162 6.312958 31 C 8.920727 9.492057 10.793567 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150925 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182677 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941337 2.866131 3.708854 6.203395 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813001 7.234619 7.034388 45 H 6.337562 6.752522 8.532618 6.954120 4.842866 46 H 4.582059 5.547088 6.332713 4.472202 3.733281 47 H 8.292691 8.715494 10.397217 8.667812 6.866085 48 H 7.060794 7.836954 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402025 4.127219 6.924784 4.114053 4.741384 22 C 6.649342 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567082 4.128326 7.414530 5.156518 4.759792 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803013 3.759300 10.792925 10.149084 30 C 10.524712 9.993338 4.270606 11.838310 11.359628 31 C 11.873837 11.218353 5.693958 13.172005 12.572904 32 H 2.772115 3.860979 4.307461 4.003767 4.835082 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952268 4.199399 4.726600 4.237200 5.201660 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348052 2.966874 5.334115 4.131622 3.813348 37 H 4.555458 4.597587 4.284934 5.519837 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307954 4.620655 7.161733 3.951048 5.121202 43 H 7.562487 8.271602 2.221458 8.915675 9.539874 44 H 5.448409 4.657963 8.147850 5.913273 5.173155 45 H 9.206910 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615373 12.512410 48 H 9.895483 8.926659 4.628922 11.105405 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830587 0.000000 23 C 4.712874 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218699 8.241812 0.000000 26 C 8.987385 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803214 1.404061 8.287386 28 C 10.112867 4.392608 12.197012 2.426395 10.192230 29 C 9.577012 4.954259 11.044809 2.426735 9.312311 30 C 10.389578 5.209923 12.190054 2.806827 10.223146 31 C 11.663341 6.608854 13.463950 4.230191 11.362462 32 H 4.769401 4.220707 4.865102 5.680621 5.927783 33 H 3.261426 3.777022 6.106455 4.772146 3.893295 34 H 2.650069 4.434962 5.188846 6.037258 4.135309 35 H 6.311272 4.899289 5.688986 4.866670 6.504413 36 H 5.949607 5.809704 4.298699 6.363654 6.447132 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586802 5.063545 5.680809 3.226425 39 H 4.611269 7.203512 3.373359 7.386065 4.187782 40 H 4.581689 8.530118 2.162898 10.014567 5.867298 41 H 5.565442 9.384183 2.144949 9.807392 5.254249 42 H 1.081384 6.873343 4.810259 8.373903 3.149074 43 H 7.545071 1.080708 9.798832 2.938034 8.440604 44 H 3.132561 8.506067 5.763918 8.849475 1.081012 45 H 8.994420 2.702632 11.292887 2.164335 9.474915 46 H 7.864005 4.051314 8.925875 2.148174 7.685912 47 H 10.907809 5.048991 13.172307 3.409716 11.036824 48 H 10.013963 5.899611 11.226273 3.410420 9.559597 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747129 5.236438 6.894895 6.474096 7.219183 34 H 6.980387 6.633231 8.245193 7.952947 8.684997 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673878 37 H 6.527693 5.374734 7.590538 6.620418 7.638532 38 H 6.927972 5.495558 7.831684 6.592102 7.692070 39 H 8.742162 7.056900 9.650059 8.146683 9.392399 40 H 11.161031 10.312164 12.409030 11.648303 12.641436 41 H 11.164565 9.507679 12.113039 10.597531 11.862560 42 H 9.276325 8.867385 10.476948 10.115800 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764101 10.700658 9.687240 10.624401 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513132 1.773178 37 H 8.929384 2.486993 4.911975 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493655 3.465205 39 H 10.550868 4.311734 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138549 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204398 5.485199 42 H 12.186652 4.674162 3.656044 2.544609 6.692921 43 H 6.607811 5.157017 4.584911 5.189840 5.964425 44 H 11.681137 6.870126 4.781375 5.187313 7.118401 45 H 4.579987 6.829765 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866239 6.221986 3.671387 47 H 2.674453 8.946577 7.720605 9.031736 8.214098 48 H 2.673213 8.048942 7.045424 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118973 4.648928 2.380629 0.000000 40 H 4.945168 6.183512 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157388 6.977087 4.550428 5.269239 4.181142 43 H 6.856024 5.696150 6.559566 8.254970 9.369477 44 H 7.139968 8.291924 3.748339 4.556127 6.652788 45 H 8.034674 6.818796 7.355954 9.205182 11.167687 46 H 5.409670 4.672186 4.714341 6.089524 9.581555 47 H 9.744999 8.545771 8.813009 10.686481 13.296459 48 H 7.740519 6.970329 6.780025 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034535 0.000000 43 H 10.423527 7.522347 0.000000 44 H 5.465273 4.165525 9.284436 0.000000 45 H 11.571783 9.171219 2.215395 10.155159 0.000000 46 H 8.520331 8.398052 4.799521 8.139411 4.297821 47 H 13.148047 11.231544 4.669563 11.549704 2.454430 48 H 10.575614 10.628696 6.335642 9.836933 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095939355 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2840 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2585 183. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000286 -0.000004157 -0.000002037 2 9 -0.000000232 -0.000003006 -0.000002054 3 9 0.000000239 0.000001965 -0.000002462 4 8 0.000000154 0.000001738 0.000000667 5 7 -0.000000330 -0.000001569 0.000003128 6 7 0.000000012 -0.000000254 -0.000001225 7 7 -0.000000162 0.000000231 0.000004469 8 7 -0.000000360 -0.000001674 0.000005080 9 7 0.000000241 0.000003329 0.000002429 10 6 0.000000002 0.000000011 -0.000000268 11 6 0.000000015 -0.000000475 -0.000002382 12 6 -0.000000222 -0.000001877 0.000001322 13 6 0.000000040 0.000000511 -0.000000936 14 6 0.000000287 0.000001484 -0.000003805 15 6 -0.000000064 -0.000001343 -0.000001875 16 6 0.000000032 -0.000000998 -0.000001756 17 6 0.000000339 0.000002611 -0.000000507 18 6 -0.000000116 -0.000001528 -0.000000829 19 6 0.000000052 -0.000000565 -0.000002237 20 6 0.000000347 0.000003142 -0.000001151 21 6 -0.000000287 -0.000002601 0.000003473 22 6 -0.000000304 -0.000003668 -0.000001206 23 6 0.000000221 0.000001516 -0.000001906 24 6 -0.000000022 -0.000000512 -0.000000153 25 6 -0.000000245 0.000000113 0.000005451 26 6 -0.000000129 -0.000001722 0.000000243 27 6 0.000000174 0.000001729 0.000000113 28 6 -0.000000109 -0.000000754 0.000000851 29 6 0.000000282 0.000002726 0.000000832 30 6 0.000000146 0.000001497 0.000001201 31 6 -0.000000010 0.000002427 0.000001935 32 1 -0.000000023 -0.000001736 -0.000003214 33 1 -0.000000255 -0.000001990 0.000001980 34 1 -0.000000329 -0.000003373 0.000000503 35 1 0.000000376 0.000002746 -0.000003001 36 1 0.000000369 0.000002104 -0.000004213 37 1 0.000000313 0.000001058 -0.000005309 38 1 0.000000086 0.000001937 0.000002162 39 1 0.000000349 0.000003857 0.000000042 40 1 -0.000000061 -0.000001814 -0.000002915 41 1 0.000000463 0.000004735 -0.000000888 42 1 -0.000000470 -0.000004021 0.000002611 43 1 -0.000000420 -0.000004990 -0.000001062 44 1 -0.000000162 0.000001233 0.000006772 45 1 -0.000000331 -0.000003473 0.000000070 46 1 0.000000250 0.000002679 -0.000000183 47 1 -0.000000228 -0.000001731 0.000001227 48 1 0.000000367 0.000004449 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000030 Search for a local minimum. Step number 39 out of a maximum of 270 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 18 19 39 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00352 0.00518 0.00534 Eigenvalues --- 0.00763 0.00989 0.01399 0.01458 0.01548 Eigenvalues --- 0.01643 0.01806 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02363 Eigenvalues --- 0.02446 0.02465 0.02829 0.03356 0.03891 Eigenvalues --- 0.04562 0.04950 0.05164 0.05417 0.05628 Eigenvalues --- 0.05672 0.05876 0.06443 0.06757 0.06993 Eigenvalues --- 0.07659 0.07765 0.08426 0.09263 0.12754 Eigenvalues --- 0.14546 0.15406 0.15831 0.15989 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16007 0.16025 Eigenvalues --- 0.16033 0.16040 0.16155 0.16362 0.17053 Eigenvalues --- 0.17826 0.19152 0.19416 0.20928 0.22024 Eigenvalues --- 0.22484 0.22827 0.23213 0.23364 0.23856 Eigenvalues --- 0.24104 0.24376 0.24808 0.24919 0.24974 Eigenvalues --- 0.25223 0.25407 0.26046 0.26460 0.27110 Eigenvalues --- 0.27554 0.28656 0.29137 0.30412 0.30425 Eigenvalues --- 0.31897 0.32659 0.33167 0.33927 0.34425 Eigenvalues --- 0.34459 0.34546 0.34587 0.34878 0.35264 Eigenvalues --- 0.35327 0.35378 0.35417 0.35507 0.35551 Eigenvalues --- 0.35653 0.35819 0.35834 0.36107 0.36416 Eigenvalues --- 0.36943 0.39533 0.41506 0.42011 0.42290 Eigenvalues --- 0.42831 0.43032 0.44722 0.45201 0.46123 Eigenvalues --- 0.46417 0.46659 0.46903 0.47102 0.47466 Eigenvalues --- 0.47885 0.48289 0.48690 0.50786 0.51425 Eigenvalues --- 0.52227 0.52941 0.54533 0.55328 0.59596 Eigenvalues --- 0.63589 0.64940 1.22214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.14864994D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41497473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.717502D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948026 -0.992605 -1.521165 4 8 0 -0.807829 0.397999 -1.195071 5 7 0 -2.256602 1.996817 0.866778 6 7 0 1.600753 -1.023363 0.196154 7 7 0 -2.030564 2.790642 -0.215521 8 7 0 -3.938101 3.410174 0.846232 9 7 0 8.794184 0.587673 -1.735463 10 6 0 -1.523822 -0.145864 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155027 21 6 0 -3.399737 2.371833 1.469606 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172631 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369616 -0.127902 0.707345 29 6 0 5.358773 -0.115617 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336503 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150008 1.199249 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752111 -2.572894 -1.399691 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186787 -3.168837 42 1 0 -3.783287 1.870617 2.347708 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189111 4.403493 -0.905459 45 1 0 5.064232 -0.544445 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242975 -0.014853 1.340723 48 1 0 5.450785 0.006665 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123626 4.944735 7 N 5.805657 4.561953 6.340276 2.859954 1.361111 8 N 6.986593 4.557010 5.835124 4.799866 2.196688 9 N 9.349244 12.933277 15.822780 9.619077 11.440158 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732378 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431287 5.731885 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776106 25 C 6.931924 5.057748 6.174812 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024739 13.530468 7.443889 8.885465 29 C 6.297773 9.529117 12.338024 6.195476 8.249801 30 C 6.763753 10.391497 13.503796 7.325878 9.098862 31 C 8.182476 11.784105 14.765672 8.563698 10.369297 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198957 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097820 4.559292 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953778 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060613 6.605028 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887995 46 H 4.927899 7.580148 10.212192 4.181314 6.528134 47 H 6.756032 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038258 12.483519 6.420732 8.672131 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150715 13.294462 0.000000 10 C 3.259494 2.981918 4.402388 10.471592 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608030 1.545998 13 C 4.680476 3.328886 4.134690 11.886326 1.529507 14 C 2.976520 5.407382 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.139000 4.253953 12.994067 2.566546 17 C 5.484104 3.630544 4.466856 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696825 14.280631 3.858757 20 C 6.819285 4.602874 4.891325 13.600058 3.841600 21 C 6.176886 2.211264 1.325362 12.733710 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194958 4.979775 14.531207 4.325187 24 C 2.452673 6.938033 8.890089 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069006 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982957 9.105788 4.835988 5.722003 28 C 4.879060 8.940504 10.898913 3.515378 7.935258 29 C 4.221915 8.043582 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066324 3.309063 3.924198 11.200566 2.202360 35 H 2.751997 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499756 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901213 1.933704 39 H 5.242429 3.559256 4.831637 11.546880 2.716102 40 H 7.614825 5.836093 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515767 13.995671 4.713456 42 H 6.480138 3.238615 2.156069 13.285744 3.897740 43 H 3.361917 7.264602 8.658166 7.724251 5.755644 44 H 7.321687 2.102269 2.148509 12.603521 4.910078 45 H 4.100908 8.245315 9.945340 5.638850 7.038490 46 H 2.460985 6.382489 8.544512 5.654582 5.007836 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131857 5.283639 4.131721 28 C 7.355650 7.865351 9.434778 7.671967 5.972251 29 C 6.590683 7.325260 8.410628 6.556542 5.515956 30 C 7.549288 8.154104 9.488077 7.656162 6.312958 31 C 8.920727 9.492053 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741893 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708856 6.203398 5.552119 43 H 4.942723 5.336838 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337562 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547083 6.332712 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836949 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127222 6.924780 4.114058 4.741388 22 C 6.649341 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123889 9.107476 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873836 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199399 4.726597 4.237201 5.201660 35 H 4.538168 3.777497 4.084396 5.554496 4.933055 36 H 3.348055 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519839 5.550933 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161730 3.951052 5.121205 43 H 7.562485 8.271602 2.221458 8.915673 9.539874 44 H 5.448415 4.657969 8.147846 5.913280 5.173163 45 H 9.206909 9.459473 2.733620 10.582633 10.810523 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241807 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261161 27 C 8.382003 3.777855 9.803215 1.404061 8.287380 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577006 4.954259 11.044810 2.426735 9.312304 30 C 10.389572 5.209923 12.190054 2.806827 10.223139 31 C 11.663335 6.608854 13.463951 4.230191 11.362455 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037255 4.135309 35 H 6.311273 4.899289 5.688988 4.866671 6.504414 36 H 5.949610 5.809704 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933464 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226427 39 H 4.611271 7.203512 3.373359 7.386066 4.187787 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565445 9.384183 2.144949 9.807393 5.254256 42 H 1.081384 6.873340 4.810263 8.373898 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994416 2.702632 11.292887 2.164335 9.474912 46 H 7.863999 4.051314 8.925875 2.148174 7.685905 47 H 10.907804 5.048991 13.172307 3.409716 11.036819 48 H 10.013956 5.899611 11.226274 3.410420 9.559589 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747125 5.236432 6.894891 6.474090 7.219178 34 H 6.980385 6.633227 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638533 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742163 7.056901 9.650061 8.146684 9.392401 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862562 42 H 9.276320 8.867380 10.476943 10.115795 10.868919 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764094 10.700652 9.687232 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564661 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513134 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465202 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013053 5.810682 6.567383 6.204398 5.485201 42 H 12.186646 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189839 5.964425 44 H 11.681128 6.870129 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822082 6.887204 6.744228 46 H 4.593753 5.574948 4.866232 6.221982 3.671388 47 H 2.674453 8.946576 7.720602 9.031733 8.214098 48 H 2.673213 8.048942 7.045418 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648928 2.380628 0.000000 40 H 4.945171 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269241 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369475 44 H 7.139972 8.291926 3.748341 4.556132 6.652795 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672189 4.714337 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296458 48 H 7.740520 6.970331 6.780021 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465281 4.165525 9.284434 0.000000 45 H 11.571784 9.171215 2.215395 10.155156 0.000000 46 H 8.520332 8.398047 4.799521 8.139404 4.297821 47 H 13.148048 11.231539 4.669563 11.549698 2.454430 48 H 10.575616 10.628689 6.335642 9.836925 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094137660 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2332 2250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1353 387. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000330 -0.000004140 -0.000002082 2 9 -0.000000158 -0.000003040 -0.000001977 3 9 0.000000336 0.000001978 -0.000002429 4 8 0.000000134 0.000001954 0.000000710 5 7 -0.000000205 -0.000001567 0.000002954 6 7 0.000000003 -0.000000247 -0.000001239 7 7 -0.000000161 0.000000131 0.000004290 8 7 -0.000000366 -0.000001580 0.000005054 9 7 0.000000275 0.000003320 0.000002397 10 6 0.000000041 0.000000061 -0.000000266 11 6 0.000000093 -0.000000494 -0.000002325 12 6 -0.000000240 -0.000001851 0.000001281 13 6 0.000000158 0.000000620 -0.000000875 14 6 0.000000291 0.000001471 -0.000003806 15 6 -0.000000064 -0.000001411 -0.000001801 16 6 -0.000000090 -0.000000974 -0.000001677 17 6 0.000000173 0.000002631 -0.000000701 18 6 -0.000000090 -0.000001508 -0.000000868 19 6 -0.000000022 -0.000000564 -0.000002326 20 6 0.000000306 0.000003105 -0.000001053 21 6 -0.000000417 -0.000002657 0.000003498 22 6 -0.000000309 -0.000003695 -0.000001191 23 6 0.000000248 0.000001533 -0.000001997 24 6 -0.000000059 -0.000000509 -0.000000174 25 6 -0.000000171 0.000000000 0.000005590 26 6 -0.000000103 -0.000001725 0.000000298 27 6 0.000000217 0.000001750 0.000000045 28 6 -0.000000065 -0.000000738 0.000000692 29 6 0.000000410 0.000002740 0.000000945 30 6 0.000000227 0.000001507 0.000001078 31 6 -0.000000256 0.000002403 0.000002087 32 1 -0.000000050 -0.000001756 -0.000003193 33 1 -0.000000271 -0.000001982 0.000001957 34 1 -0.000000342 -0.000003418 0.000000531 35 1 0.000000370 0.000002747 -0.000002989 36 1 0.000000351 0.000002106 -0.000004216 37 1 0.000000302 0.000001068 -0.000005299 38 1 0.000000109 0.000001915 0.000002172 39 1 0.000000356 0.000003846 0.000000058 40 1 -0.000000044 -0.000001814 -0.000002905 41 1 0.000000488 0.000004733 -0.000000858 42 1 -0.000000506 -0.000004066 0.000002649 43 1 -0.000000400 -0.000004989 -0.000001039 44 1 -0.000000151 0.000001201 0.000006798 45 1 -0.000000338 -0.000003472 0.000000081 46 1 0.000000234 0.000002673 -0.000000178 47 1 -0.000000249 -0.000001735 0.000001251 48 1 0.000000336 0.000004436 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006798 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000043 Search for a local minimum. Step number 40 out of a maximum of 270 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 18 19 40 Trust test= 0.00D+00 RLast= 8.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00211 0.00347 0.00518 0.00533 Eigenvalues --- 0.00764 0.00989 0.01400 0.01457 0.01551 Eigenvalues --- 0.01643 0.01807 0.01898 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02362 Eigenvalues --- 0.02442 0.02465 0.02827 0.03350 0.03892 Eigenvalues --- 0.04581 0.04952 0.05166 0.05424 0.05628 Eigenvalues --- 0.05673 0.05878 0.06456 0.06770 0.06992 Eigenvalues --- 0.07653 0.07775 0.08428 0.09257 0.12748 Eigenvalues --- 0.14538 0.15398 0.15825 0.15985 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16007 0.16029 Eigenvalues --- 0.16034 0.16040 0.16160 0.16367 0.17054 Eigenvalues --- 0.17825 0.19145 0.19425 0.20924 0.22021 Eigenvalues --- 0.22476 0.22825 0.23272 0.23373 0.23852 Eigenvalues --- 0.24101 0.24375 0.24813 0.24927 0.24977 Eigenvalues --- 0.25227 0.25412 0.26049 0.26470 0.27126 Eigenvalues --- 0.27549 0.28725 0.29187 0.30409 0.30427 Eigenvalues --- 0.31903 0.32659 0.33169 0.33923 0.34426 Eigenvalues --- 0.34460 0.34549 0.34588 0.34879 0.35269 Eigenvalues --- 0.35330 0.35379 0.35416 0.35508 0.35551 Eigenvalues --- 0.35652 0.35818 0.35848 0.36106 0.36420 Eigenvalues --- 0.36968 0.39449 0.41516 0.41874 0.42291 Eigenvalues --- 0.42867 0.43116 0.44687 0.45225 0.46129 Eigenvalues --- 0.46389 0.46663 0.46905 0.47105 0.47469 Eigenvalues --- 0.47889 0.48293 0.48696 0.50744 0.51417 Eigenvalues --- 0.52190 0.52938 0.54530 0.55296 0.59615 Eigenvalues --- 0.63593 0.64917 1.22163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.40535722D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41498812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 -0.00000 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3.13657 D84 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D87 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D88 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D90 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D91 -0.01158 -0.00000 0.00000 -0.00000 -0.00000 -0.01159 D92 3.12961 -0.00000 0.00000 -0.00000 -0.00000 3.12961 D93 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.042984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590353 2 9 0 -3.561515 -1.046527 1.719352 3 9 0 -6.948023 -0.992604 -1.521170 4 8 0 -0.807827 0.398004 -1.195067 5 7 0 -2.256606 1.996816 0.866781 6 7 0 1.600754 -1.023362 0.196155 7 7 0 -2.030569 2.790641 -0.215518 8 7 0 -3.938109 3.410169 0.846233 9 7 0 8.794184 0.587666 -1.735467 10 6 0 -1.523821 -0.145861 -0.106062 11 6 0 -0.842257 -1.501087 0.250385 12 6 0 -1.427891 0.829457 1.089621 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517308 -1.309249 0.857960 16 6 0 -3.939311 -0.823865 0.435116 17 6 0 -3.439442 -0.163464 -1.786871 18 6 0 2.690140 -0.895106 1.030173 19 6 0 -5.271899 -1.034652 0.121890 20 6 0 -4.766161 -0.362330 -2.155029 21 6 0 -3.399743 2.371829 1.469607 22 6 0 2.418075 -1.093436 2.365072 23 6 0 -5.660646 -0.795962 -1.188323 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068354 3.618016 -0.172630 26 6 0 5.138297 -0.426763 1.262580 27 6 0 4.131803 -0.414484 -0.932556 28 6 0 6.369618 -0.127902 0.707343 29 6 0 5.358774 -0.115623 -1.500269 30 6 0 6.490894 0.030168 -0.683365 31 6 0 7.755398 0.336498 -1.260562 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150011 1.199254 34 1 0 -1.754785 0.369081 2.022759 35 1 0 -0.119991 -1.965654 -1.733769 36 1 0 -1.752110 -2.572892 -1.399689 37 1 0 -0.343197 -3.381903 -0.694751 38 1 0 -1.067578 1.334182 -1.263874 39 1 0 -2.718142 0.170982 -2.524826 40 1 0 -5.976011 -1.369682 0.873113 41 1 0 -5.106332 -0.186784 -3.168839 42 1 0 -3.783293 1.870612 2.347709 43 1 0 3.092248 -1.057007 3.208927 44 1 0 -3.189119 4.403489 -0.905458 45 1 0 5.064233 -0.544440 2.339141 46 1 0 3.253508 -0.527640 -1.558584 47 1 0 7.242976 -0.014850 1.340721 48 1 0 5.450787 0.006656 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687464 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053787 2.984355 0.000000 6 N 2.573568 5.382350 8.719617 3.123626 4.944738 7 N 5.805656 4.561950 6.340270 2.859952 1.361111 8 N 6.986593 4.557006 5.835117 4.799865 2.196688 9 N 9.349244 12.933278 15.822777 9.619076 11.440164 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372440 2.406331 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116495 6.372269 2.818196 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210151 1.357044 3.592753 3.735861 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620466 18 C 2.543079 6.291351 9.970609 4.342764 5.732382 19 C 6.532765 2.340393 2.347510 4.869786 4.340122 20 C 7.367083 4.114623 2.357868 4.143434 4.582005 21 C 5.764394 3.431284 5.731880 4.208860 1.345658 22 C 1.710383 6.014537 10.140850 5.030450 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859068 24 C 3.975608 7.679160 11.131249 5.174390 6.776112 25 C 6.931924 5.057744 6.174805 4.064952 2.089880 26 C 4.687851 8.733813 12.415658 6.486653 7.791982 27 C 4.985235 8.162061 11.110501 5.012883 7.061427 28 C 6.062761 10.024741 13.530467 7.443887 8.885470 29 C 6.297773 9.529119 12.338022 6.195477 8.249808 30 C 6.763753 10.391499 13.503794 7.325877 9.098869 31 C 8.182475 11.784107 14.765670 8.563696 10.369304 32 H 2.792873 2.385043 6.102258 3.303264 4.044422 33 H 3.170045 3.894468 7.417966 2.544522 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900293 2.519960 5.198957 36 H 4.846393 3.915629 5.432271 3.124062 5.125781 37 H 3.965044 4.651822 7.072160 3.841080 5.918626 38 H 5.097818 4.559291 6.329278 0.973978 2.528351 39 H 6.397100 4.495181 4.500350 2.338611 3.879392 40 H 6.953781 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766015 5.401414 42 H 5.637769 2.992277 5.760359 4.855227 2.130692 43 H 2.443917 6.818469 11.098874 6.059935 6.589517 44 H 7.884546 6.060609 6.605020 4.668868 3.130892 45 H 4.405095 8.662549 12.625258 6.918086 7.887998 46 H 4.927899 7.580149 10.212190 4.181317 6.528142 47 H 6.756033 10.860237 14.509682 8.450805 9.721804 48 H 7.127419 10.038259 12.483517 6.420734 8.672140 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620500 11.150723 13.294471 0.000000 10 C 3.259495 2.981916 4.402386 10.471593 0.000000 11 C 2.489872 4.477508 5.836074 10.058206 1.558275 12 C 3.661135 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328881 4.134685 11.886325 1.529507 14 C 2.976519 5.407380 6.876421 10.042854 2.541831 15 C 1.301372 4.945010 6.490284 8.878672 2.539491 16 C 5.548804 4.138995 4.253947 12.994066 2.566546 17 C 5.484103 3.630538 4.466851 12.256772 2.548535 18 C 1.377969 6.117317 7.905878 6.863434 4.428303 19 C 6.873063 5.025230 4.696819 14.280630 3.858757 20 C 6.819284 4.602868 4.891318 13.600055 3.841601 21 C 6.176890 2.211264 1.325362 12.733718 3.512917 22 C 2.318863 6.444838 7.936649 7.765004 4.747941 23 C 7.395702 5.194952 4.979768 14.531205 4.325187 24 C 2.452673 6.938038 8.890095 5.399676 5.567372 25 C 6.593858 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995568 9.862887 4.835583 6.807048 27 C 2.837416 6.982964 9.105797 4.835987 5.722004 28 C 4.879060 8.940509 10.898920 3.515378 7.935258 29 C 4.221915 8.043590 10.216130 3.514538 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037407 31 C 6.469226 10.142982 12.272902 1.169486 9.363196 32 H 3.324357 4.945873 5.916939 10.938190 2.137576 33 H 3.112017 2.718728 4.223346 9.656095 2.161797 34 H 4.066328 3.309063 3.924198 11.200571 2.202360 35 H 2.751996 5.345815 7.080530 9.272646 2.816348 36 H 4.023612 5.499753 6.754241 11.014817 2.759721 37 H 3.183609 6.416945 7.837746 10.016601 3.494623 38 H 3.848336 2.036584 4.123374 9.901214 1.933704 39 H 5.242428 3.559251 4.831634 11.546877 2.716102 40 H 7.614826 5.836088 5.196224 15.125957 4.720012 41 H 7.550367 5.200720 5.515761 13.995667 4.713456 42 H 6.480141 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264605 8.658170 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603530 4.910075 45 H 4.100908 8.245317 9.945343 5.638850 7.038489 46 H 2.460985 6.382498 8.544521 5.654581 5.007839 47 H 5.844810 9.812812 11.704355 3.497457 8.886342 48 H 4.853801 8.323781 10.556308 3.495655 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821305 4.502872 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464956 5.896765 4.266634 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155470 21 C 4.798616 2.532094 3.406102 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074173 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598184 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687513 8.310154 6.611644 4.721868 27 C 5.226981 6.045394 7.131857 5.283638 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972252 29 C 6.590682 7.325267 8.410629 6.556541 5.515956 30 C 7.549287 8.154109 9.488077 7.656161 6.312958 31 C 8.920726 9.492058 10.793566 8.952335 7.719232 32 H 1.095866 2.801212 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733413 1.090666 2.894075 4.204484 3.055480 35 H 2.162027 4.182677 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433826 2.692326 3.769048 3.741893 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718231 3.426277 5.354346 7.007166 42 H 4.941337 2.866131 3.708854 6.203395 5.552121 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813001 7.234619 7.034388 45 H 6.337563 6.752522 8.532618 6.954121 4.842866 46 H 4.582059 5.547090 6.332713 4.472200 3.733281 47 H 8.292691 8.715494 10.397216 8.667812 6.866085 48 H 7.060794 7.836956 8.700504 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402025 4.127219 6.924784 4.114053 4.741384 22 C 6.649343 7.239750 1.376702 8.010682 8.519336 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287582 9.147616 25 C 4.567082 4.128326 7.414530 5.156518 4.759792 26 C 9.123890 9.107474 2.503364 10.490133 10.477714 27 C 8.196402 7.623425 2.482276 9.482936 8.981700 28 C 10.335980 10.121266 3.772450 11.691444 11.500161 29 C 9.523745 8.803013 3.759300 10.792925 10.149083 30 C 10.524712 9.993337 4.270606 11.838310 11.359628 31 C 11.873836 11.218351 5.693957 13.172004 12.572902 32 H 2.772116 3.860979 4.307461 4.003767 4.835082 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952268 4.199399 4.726601 4.237200 5.201660 35 H 4.538166 3.777495 4.084395 5.554493 4.933052 36 H 3.348052 2.966874 5.334115 4.131622 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307954 4.620654 7.161734 3.951048 5.121202 43 H 7.562487 8.271602 2.221458 8.915675 9.539875 44 H 5.448409 4.657962 8.147850 5.913273 5.173154 45 H 9.206910 9.459471 2.733620 10.582634 10.810521 46 H 7.469889 6.706737 2.674711 8.704231 8.043517 47 H 11.248030 11.131845 4.647537 12.615373 12.512409 48 H 9.895483 8.926658 4.628922 11.105405 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830587 0.000000 23 C 4.712874 8.830676 0.000000 24 C 8.028245 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218698 8.241812 0.000000 26 C 8.987386 3.009909 11.079730 1.404592 9.261166 27 C 8.382011 3.777855 9.803213 1.404061 8.287388 28 C 10.112868 4.392608 12.197012 2.426395 10.192231 29 C 9.577014 4.954259 11.044808 2.426735 9.312313 30 C 10.389579 5.209923 12.190053 2.806827 10.223147 31 C 11.663342 6.608853 13.463948 4.230190 11.362463 32 H 4.769401 4.220707 4.865103 5.680621 5.927783 33 H 3.261426 3.777022 6.106455 4.772148 3.893295 34 H 2.650069 4.434963 5.188846 6.037260 4.135309 35 H 6.311272 4.899289 5.688985 4.866670 6.504412 36 H 5.949606 5.809704 4.298698 6.363653 6.447132 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586802 5.063545 5.680809 3.226425 39 H 4.611269 7.203511 3.373359 7.386064 4.187782 40 H 4.581689 8.530119 2.162898 10.014567 5.867298 41 H 5.565441 9.384183 2.144949 9.807391 5.254249 42 H 1.081384 6.873344 4.810259 8.373904 3.149074 43 H 7.545071 1.080708 9.798832 2.938034 8.440604 44 H 3.132561 8.506067 5.763918 8.849475 1.081012 45 H 8.994420 2.702632 11.292887 2.164335 9.474914 46 H 7.864008 4.051315 8.925874 2.148174 7.685914 47 H 10.907809 5.048991 13.172306 3.409716 11.036823 48 H 10.013965 5.899611 11.226273 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789124 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403667 0.000000 31 C 3.714569 3.715104 2.451266 2.450648 1.423364 32 H 6.801590 6.138926 8.069407 7.517271 8.391077 33 H 5.747129 5.236441 6.894896 6.474098 7.219184 34 H 6.980388 6.633233 8.245194 7.952948 8.684998 35 H 6.244669 4.596284 7.172962 5.787401 6.985016 36 H 7.692286 6.284693 8.739567 7.524159 8.673878 37 H 6.527693 5.374732 7.590538 6.620416 7.638531 38 H 6.927971 5.495559 7.831684 6.592103 7.692070 39 H 8.742161 7.056900 9.650058 8.146682 9.392398 40 H 11.161032 10.312165 12.409031 11.648303 12.641436 41 H 11.164564 9.507678 12.113038 10.597530 11.862559 42 H 9.276326 8.867387 10.476949 10.115803 10.868927 43 H 2.893405 4.318032 4.226382 5.310355 5.280405 44 H 9.868008 8.764102 10.700658 9.687242 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545549 3.311539 0.000000 34 H 10.061055 2.564659 1.776594 0.000000 35 H 8.218612 3.060424 4.287399 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513132 1.773178 37 H 8.929383 2.486993 4.911975 4.842244 1.770632 38 H 8.879206 4.030806 2.561801 3.493655 3.465205 39 H 10.550867 4.311734 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138549 4.707838 6.437700 41 H 13.013049 5.810683 6.567382 6.204398 5.485199 42 H 12.186653 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584911 5.189841 5.964425 44 H 11.681137 6.870126 4.781375 5.187313 7.118401 45 H 4.579987 6.829765 5.822084 6.887207 6.744229 46 H 4.593752 5.574948 4.866242 6.221988 3.671385 47 H 2.674452 8.946577 7.720606 9.031737 8.214098 48 H 2.673212 8.048941 7.045427 8.554824 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968911 4.805214 0.000000 39 H 3.118973 4.648928 2.380629 0.000000 40 H 4.945167 6.183512 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717389 2.499240 4.300345 42 H 6.157387 6.977087 4.550428 5.269239 4.181143 43 H 6.856024 5.696150 6.559565 8.254969 9.369478 44 H 7.139968 8.291923 3.748339 4.556126 6.652788 45 H 8.034675 6.818797 7.355953 9.205181 11.167687 46 H 5.409669 4.672185 4.714342 6.089524 9.581556 47 H 9.744998 8.545771 8.813008 10.686480 13.296459 48 H 7.740518 6.970327 6.780026 8.170731 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034535 0.000000 43 H 10.423527 7.522349 0.000000 44 H 5.465273 4.165525 9.284436 0.000000 45 H 11.571783 9.171220 2.215395 10.155158 0.000000 46 H 8.520331 8.398054 4.799521 8.139414 4.297821 47 H 13.148045 11.231545 4.669564 11.549703 2.454430 48 H 10.575613 10.628698 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9096221274 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1349 250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000289 -0.000004159 -0.000002021 2 9 -0.000000223 -0.000003011 -0.000002022 3 9 0.000000263 0.000001969 -0.000002455 4 8 0.000000145 0.000001713 0.000000675 5 7 -0.000000289 -0.000001562 0.000003115 6 7 0.000000053 -0.000000250 -0.000001207 7 7 -0.000000196 0.000000253 0.000004465 8 7 -0.000000348 -0.000001638 0.000005048 9 7 0.000000117 0.000003299 0.000002485 10 6 0.000000032 0.000000027 -0.000000279 11 6 0.000000034 -0.000000485 -0.000002387 12 6 -0.000000220 -0.000001876 0.000001320 13 6 0.000000082 0.000000513 -0.000000914 14 6 0.000000287 0.000001486 -0.000003803 15 6 -0.000000057 -0.000001340 -0.000001875 16 6 -0.000000007 -0.000001004 -0.000001770 17 6 0.000000280 0.000002615 -0.000000571 18 6 -0.000000083 -0.000001518 -0.000000855 19 6 0.000000033 -0.000000562 -0.000002260 20 6 0.000000349 0.000003132 -0.000001113 21 6 -0.000000321 -0.000002614 0.000003494 22 6 -0.000000291 -0.000003660 -0.000001244 23 6 0.000000215 0.000001519 -0.000001921 24 6 -0.000000064 -0.000000521 -0.000000137 25 6 -0.000000233 0.000000081 0.000005469 26 6 -0.000000269 -0.000001753 0.000000264 27 6 0.000000080 0.000001703 0.000000204 28 6 -0.000000154 -0.000000796 0.000001179 29 6 -0.000000005 0.000002687 0.000000655 30 6 -0.000000056 0.000001449 0.000001285 31 6 0.000000692 0.000002597 0.000001620 32 1 -0.000000031 -0.000001738 -0.000003214 33 1 -0.000000254 -0.000001986 0.000001984 34 1 -0.000000333 -0.000003379 0.000000502 35 1 0.000000375 0.000002747 -0.000003001 36 1 0.000000363 0.000002104 -0.000004214 37 1 0.000000313 0.000001057 -0.000005309 38 1 0.000000079 0.000001949 0.000002165 39 1 0.000000364 0.000003856 0.000000052 40 1 -0.000000052 -0.000001814 -0.000002907 41 1 0.000000470 0.000004736 -0.000000887 42 1 -0.000000469 -0.000004032 0.000002617 43 1 -0.000000430 -0.000004992 -0.000001067 44 1 -0.000000162 0.000001234 0.000006773 45 1 -0.000000315 -0.000003468 0.000000045 46 1 0.000000276 0.000002683 -0.000000178 47 1 -0.000000154 -0.000001718 0.000001245 48 1 0.000000403 0.000004462 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000048 Search for a local minimum. Step number 41 out of a maximum of 270 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 18 19 41 DE= 2.82D-11 DEPred=-1.04D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00209 0.00350 0.00518 0.00535 Eigenvalues --- 0.00762 0.00990 0.01400 0.01456 0.01549 Eigenvalues --- 0.01642 0.01807 0.01899 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02361 Eigenvalues --- 0.02439 0.02465 0.02829 0.03358 0.03890 Eigenvalues --- 0.04564 0.04951 0.05167 0.05419 0.05628 Eigenvalues --- 0.05673 0.05876 0.06461 0.06779 0.06996 Eigenvalues --- 0.07664 0.07770 0.08423 0.09260 0.12757 Eigenvalues --- 0.14534 0.15393 0.15833 0.15987 0.16000 Eigenvalues --- 0.16001 0.16005 0.16006 0.16007 0.16025 Eigenvalues --- 0.16034 0.16041 0.16157 0.16372 0.17058 Eigenvalues --- 0.17835 0.19138 0.19415 0.20931 0.22024 Eigenvalues --- 0.22479 0.22834 0.23219 0.23369 0.23847 Eigenvalues --- 0.24112 0.24376 0.24815 0.24921 0.24977 Eigenvalues --- 0.25230 0.25417 0.26046 0.26476 0.27141 Eigenvalues --- 0.27555 0.28694 0.29176 0.30417 0.30458 Eigenvalues --- 0.31905 0.32664 0.33170 0.33920 0.34429 Eigenvalues --- 0.34461 0.34550 0.34591 0.34882 0.35269 Eigenvalues --- 0.35332 0.35380 0.35417 0.35510 0.35551 Eigenvalues --- 0.35652 0.35818 0.35839 0.36102 0.36406 Eigenvalues --- 0.36956 0.39561 0.41507 0.42160 0.42312 Eigenvalues --- 0.42845 0.43024 0.44684 0.45218 0.46097 Eigenvalues --- 0.46379 0.46663 0.46906 0.47102 0.47464 Eigenvalues --- 0.47882 0.48282 0.48691 0.50773 0.51409 Eigenvalues --- 0.52209 0.52942 0.54535 0.55305 0.59637 Eigenvalues --- 0.63610 0.64993 1.22205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.62020112D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41501635D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86458 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92866 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.168133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590352 2 9 0 -3.561515 -1.046527 1.719354 3 9 0 -6.948026 -0.992605 -1.521165 4 8 0 -0.807829 0.397999 -1.195071 5 7 0 -2.256602 1.996817 0.866778 6 7 0 1.600753 -1.023363 0.196154 7 7 0 -2.030563 2.790642 -0.215521 8 7 0 -3.938101 3.410174 0.846232 9 7 0 8.794183 0.587674 -1.735463 10 6 0 -1.523822 -0.145864 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690139 -0.895107 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155027 21 6 0 -3.399737 2.371834 1.469606 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172632 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369616 -0.127903 0.707345 29 6 0 5.358772 -0.115616 -1.500267 30 6 0 6.490892 0.030172 -0.683363 31 6 0 7.755397 0.336503 -1.260559 32 1 0 -1.480977 -1.970046 1.007379 33 1 0 -0.387935 1.150008 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752111 -2.572894 -1.399690 37 1 0 -0.343198 -3.381905 -0.694752 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718145 0.170978 -2.524826 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186787 -3.168837 42 1 0 -3.783288 1.870618 2.347708 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189110 4.403493 -0.905459 45 1 0 5.064232 -0.544446 2.339141 46 1 0 3.253506 -0.527633 -1.558583 47 1 0 7.242975 -0.014854 1.340723 48 1 0 5.450785 0.006666 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419302 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123626 4.944735 7 N 5.805657 4.561953 6.340276 2.859954 1.361111 8 N 6.986593 4.557010 5.835124 4.799866 2.196688 9 N 9.349245 12.933277 15.822779 9.619077 11.440157 10 C 3.769848 2.880198 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735861 3.312718 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732378 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764394 3.431287 5.731885 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776106 25 C 6.931925 5.057748 6.174812 4.064954 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162059 11.110502 5.012881 7.061419 28 C 6.062761 10.024740 13.530468 7.443889 8.885465 29 C 6.297773 9.529117 12.338023 6.195476 8.249800 30 C 6.763754 10.391498 13.503796 7.325877 9.098862 31 C 8.182476 11.784106 14.765672 8.563697 10.369297 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170045 3.894469 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432988 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198957 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072162 3.841078 5.918627 38 H 5.097820 4.559292 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637769 2.992281 5.760363 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060614 6.605029 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887996 46 H 4.927899 7.580147 10.212191 4.181313 6.528133 47 H 6.756033 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038258 12.483518 6.420731 8.672130 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150715 13.294462 0.000000 10 C 3.259494 2.981918 4.402388 10.471592 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608030 1.545998 13 C 4.680476 3.328886 4.134690 11.886325 1.529508 14 C 2.976520 5.407382 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.139000 4.253953 12.994067 2.566546 17 C 5.484104 3.630544 4.466855 12.256774 2.548535 18 C 1.377969 6.117313 7.905874 6.863435 4.428302 19 C 6.873063 5.025236 4.696826 14.280631 3.858757 20 C 6.819285 4.602874 4.891324 13.600058 3.841600 21 C 6.176887 2.211264 1.325362 12.733710 3.512918 22 C 2.318863 6.444836 7.936646 7.765005 4.747941 23 C 7.395703 5.194958 4.979775 14.531207 4.325187 24 C 2.452673 6.938033 8.890089 5.399677 5.567371 25 C 6.593855 1.327926 1.355638 12.342814 4.069006 26 C 3.742647 7.995564 9.862882 4.835583 6.807048 27 C 2.837416 6.982956 9.105788 4.835988 5.722002 28 C 4.879060 8.940504 10.898913 3.515379 7.935258 29 C 4.221914 8.043581 10.216120 3.514539 7.022451 30 C 5.079070 8.969631 11.069236 2.592850 8.037406 31 C 6.469227 10.142974 12.272893 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499756 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123375 9.901213 1.933704 39 H 5.242429 3.559256 4.831637 11.546880 2.716102 40 H 7.614825 5.836093 5.196232 15.125957 4.720013 41 H 7.550368 5.200725 5.515767 13.995670 4.713456 42 H 6.480138 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264602 8.658166 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603520 4.910078 45 H 4.100908 8.245316 9.945340 5.638851 7.038490 46 H 2.460985 6.382488 8.544511 5.654582 5.007836 47 H 5.844810 9.812809 11.704349 3.497458 8.886342 48 H 4.853801 8.323770 10.556296 3.495656 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045387 7.131856 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590682 7.325260 8.410628 6.556542 5.515956 30 C 7.549288 8.154104 9.488077 7.656162 6.312958 31 C 8.920727 9.492053 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163288 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741893 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941339 2.866132 3.708856 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813007 7.234622 7.034388 45 H 6.337562 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547082 6.332712 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060794 7.836949 8.700503 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127222 6.924780 4.114058 4.741387 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567088 4.128332 7.414526 5.156525 4.759799 26 C 9.123889 9.107476 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149084 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873836 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199399 4.726598 4.237201 5.201660 35 H 4.538168 3.777497 4.084395 5.554496 4.933055 36 H 3.348054 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597588 4.284934 5.519839 5.550933 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620656 7.161730 3.951052 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448415 4.657969 8.147846 5.913281 5.173163 45 H 9.206909 9.459473 2.733620 10.582633 10.810523 46 H 7.469888 6.706737 2.674711 8.704230 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895482 8.926659 4.628922 11.105405 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712878 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241806 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261161 27 C 8.382003 3.777855 9.803214 1.404061 8.287379 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577005 4.954259 11.044809 2.426735 9.312303 30 C 10.389572 5.209924 12.190054 2.806827 10.223138 31 C 11.663335 6.608854 13.463950 4.230191 11.362454 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772142 3.893295 34 H 2.650068 4.434961 5.188846 6.037256 4.135309 35 H 6.311273 4.899289 5.688988 4.866671 6.504414 36 H 5.949610 5.809704 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226427 39 H 4.611271 7.203512 3.373359 7.386065 4.187787 40 H 4.581694 8.530117 2.162898 10.014566 5.867305 41 H 5.565445 9.384183 2.144949 9.807393 5.254255 42 H 1.081384 6.873341 4.810263 8.373898 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506064 5.763926 8.849469 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474912 46 H 7.863998 4.051314 8.925875 2.148174 7.685904 47 H 10.907804 5.048991 13.172307 3.409716 11.036819 48 H 10.013955 5.899611 11.226274 3.410420 9.559587 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236432 6.894891 6.474090 7.219178 34 H 6.980385 6.633227 8.245191 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374736 7.590539 6.620420 7.638533 38 H 6.927972 5.495555 7.831684 6.592099 7.692069 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161030 10.312164 12.409030 11.648302 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276321 8.867379 10.476943 10.115794 10.868919 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764093 10.700651 9.687231 10.624393 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929386 2.486993 4.911973 4.842245 1.770632 38 H 8.879204 4.030806 2.561803 3.493656 3.465202 39 H 10.550869 4.311733 4.500791 4.652722 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567383 6.204398 5.485201 42 H 12.186646 4.674165 3.656044 2.544609 6.692922 43 H 6.607811 5.157017 4.584909 5.189839 5.964425 44 H 11.681127 6.870129 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822083 6.887205 6.744228 46 H 4.593753 5.574948 4.866232 6.221982 3.671388 47 H 2.674453 8.946576 7.720602 9.031734 8.214098 48 H 2.673213 8.048942 7.045417 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648928 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977090 4.550428 5.269240 4.181147 43 H 6.856024 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556132 6.652796 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672189 4.714336 6.089524 9.581555 47 H 9.744999 8.545771 8.813010 10.686483 13.296458 48 H 7.740520 6.970331 6.780020 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465281 4.165525 9.284434 0.000000 45 H 11.571784 9.171216 2.215395 10.155156 0.000000 46 H 8.520332 8.398046 4.799521 8.139403 4.297821 47 H 13.148048 11.231540 4.669563 11.549698 2.454430 48 H 10.575615 10.628689 6.335642 9.836923 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935747 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093939343 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3384. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2237 2042. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3364 450. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000287 -0.000004139 -0.000002030 2 9 -0.000000201 -0.000003014 -0.000002117 3 9 0.000000212 0.000001962 -0.000002472 4 8 0.000000139 0.000001973 0.000000731 5 7 -0.000000328 -0.000001550 0.000003051 6 7 0.000000024 -0.000000239 -0.000001235 7 7 -0.000000066 0.000000073 0.000004261 8 7 -0.000000352 -0.000001701 0.000005162 9 7 0.000000244 0.000003314 0.000002416 10 6 -0.000000084 0.000000033 -0.000000278 11 6 0.000000014 -0.000000481 -0.000002340 12 6 -0.000000224 -0.000001883 0.000001272 13 6 -0.000000003 0.000000571 -0.000000848 14 6 0.000000279 0.000001477 -0.000003809 15 6 -0.000000022 -0.000001405 -0.000001847 16 6 0.000000053 -0.000000930 -0.000001744 17 6 0.000000374 0.000002620 -0.000000478 18 6 -0.000000144 -0.000001524 -0.000000836 19 6 0.000000109 -0.000000565 -0.000002203 20 6 0.000000348 0.000003147 -0.000001185 21 6 -0.000000395 -0.000002608 0.000003441 22 6 -0.000000288 -0.000003687 -0.000001209 23 6 0.000000203 0.000001500 -0.000001904 24 6 -0.000000015 -0.000000503 -0.000000143 25 6 -0.000000220 0.000000056 0.000005585 26 6 -0.000000126 -0.000001725 0.000000224 27 6 0.000000165 0.000001733 0.000000134 28 6 -0.000000111 -0.000000766 0.000000886 29 6 0.000000265 0.000002727 0.000000803 30 6 0.000000124 0.000001473 0.000001210 31 6 0.000000008 0.000002467 0.000001955 32 1 -0.000000026 -0.000001752 -0.000003199 33 1 -0.000000266 -0.000001973 0.000001961 34 1 -0.000000328 -0.000003399 0.000000506 35 1 0.000000370 0.000002741 -0.000002988 36 1 0.000000373 0.000002107 -0.000004208 37 1 0.000000307 0.000001062 -0.000005299 38 1 0.000000121 0.000001912 0.000002157 39 1 0.000000332 0.000003844 0.000000043 40 1 -0.000000064 -0.000001815 -0.000002916 41 1 0.000000459 0.000004737 -0.000000900 42 1 -0.000000475 -0.000004034 0.000002590 43 1 -0.000000435 -0.000004992 -0.000001069 44 1 -0.000000149 0.000001227 0.000006770 45 1 -0.000000320 -0.000003465 0.000000056 46 1 0.000000257 0.000002677 -0.000000188 47 1 -0.000000227 -0.000001728 0.000001219 48 1 0.000000374 0.000004446 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000033 Search for a local minimum. Step number 42 out of a maximum of 270 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 18 19 42 DE= -1.09D-11 DEPred=-1.17D-12 R= 9.34D+00 Trust test= 9.34D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00141 0.00211 0.00344 0.00518 0.00535 Eigenvalues --- 0.00764 0.00989 0.01401 0.01456 0.01551 Eigenvalues --- 0.01643 0.01807 0.01899 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02146 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02360 Eigenvalues --- 0.02437 0.02465 0.02827 0.03352 0.03892 Eigenvalues --- 0.04583 0.04951 0.05170 0.05425 0.05628 Eigenvalues --- 0.05673 0.05879 0.06470 0.06789 0.06992 Eigenvalues --- 0.07658 0.07785 0.08426 0.09257 0.12753 Eigenvalues --- 0.14532 0.15391 0.15830 0.15987 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16007 0.16024 Eigenvalues --- 0.16035 0.16041 0.16161 0.16359 0.17055 Eigenvalues --- 0.17833 0.19132 0.19421 0.20936 0.22023 Eigenvalues --- 0.22478 0.22828 0.23261 0.23380 0.23850 Eigenvalues --- 0.24103 0.24378 0.24819 0.24922 0.24973 Eigenvalues --- 0.25234 0.25423 0.26049 0.26486 0.27154 Eigenvalues --- 0.27557 0.28765 0.29211 0.30414 0.30447 Eigenvalues --- 0.31900 0.32661 0.33171 0.33912 0.34431 Eigenvalues --- 0.34461 0.34550 0.34590 0.34885 0.35271 Eigenvalues --- 0.35331 0.35379 0.35416 0.35509 0.35550 Eigenvalues --- 0.35652 0.35819 0.35837 0.36102 0.36409 Eigenvalues --- 0.36963 0.39477 0.41507 0.42148 0.42297 Eigenvalues --- 0.42823 0.43032 0.44739 0.45207 0.46120 Eigenvalues --- 0.46415 0.46661 0.46908 0.47097 0.47464 Eigenvalues --- 0.47880 0.48324 0.48705 0.50818 0.51401 Eigenvalues --- 0.52245 0.52938 0.54538 0.55314 0.59625 Eigenvalues --- 0.63592 0.64919 1.22186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.74728006D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41404435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.092278D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561515 -1.046526 1.719352 3 9 0 -6.948024 -0.992605 -1.521168 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256606 1.996816 0.866780 6 7 0 1.600754 -1.023362 0.196154 7 7 0 -2.030569 2.790641 -0.215519 8 7 0 -3.938108 3.410170 0.846234 9 7 0 8.794185 0.587667 -1.735465 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271899 -1.034652 0.121891 20 6 0 -4.766162 -0.362332 -2.155028 21 6 0 -3.399741 2.371830 1.469608 22 6 0 2.418075 -1.093436 2.365071 23 6 0 -5.660646 -0.795962 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369618 -0.127903 0.707344 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336498 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150012 1.199252 34 1 0 -1.754784 0.369082 2.022758 35 1 0 -0.119991 -1.965654 -1.733769 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343197 -3.381902 -0.694752 38 1 0 -1.067579 1.334182 -1.263875 39 1 0 -2.718143 0.170981 -2.524826 40 1 0 -5.976010 -1.369682 0.873114 41 1 0 -5.106333 -0.186785 -3.168839 42 1 0 -3.783291 1.870613 2.347710 43 1 0 3.092248 -1.057007 3.208927 44 1 0 -3.189120 4.403489 -0.905458 45 1 0 5.064233 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340722 48 1 0 5.450787 0.006658 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419298 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805656 4.561949 6.340270 2.859952 1.361111 8 N 6.986593 4.557005 5.835119 4.799865 2.196688 9 N 9.349244 12.933278 15.822779 9.619078 11.440165 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116496 6.372270 2.818196 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617775 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764393 3.431283 5.731882 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931924 5.057743 6.174806 4.064953 2.089880 26 C 4.687851 8.733812 12.415659 6.486654 7.791982 27 C 4.985235 8.162060 11.110502 5.012884 7.061426 28 C 6.062761 10.024740 13.530467 7.443889 8.885470 29 C 6.297773 9.529118 12.338023 6.195478 8.249808 30 C 6.763753 10.391498 13.503796 7.325878 9.098869 31 C 8.182476 11.784107 14.765672 8.563698 10.369304 32 H 2.792872 2.385043 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417966 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900294 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879392 40 H 6.953780 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599229 4.766015 5.401415 42 H 5.637768 2.992277 5.760362 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059936 6.589516 44 H 7.884546 6.060609 6.605020 4.668869 3.130892 45 H 4.405095 8.662548 12.625258 6.918088 7.887998 46 H 4.927899 7.580148 10.212191 4.181317 6.528141 47 H 6.756032 10.860236 14.509682 8.450806 9.721805 48 H 7.127419 10.038259 12.483518 6.420734 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269326 0.000000 9 N 7.620500 11.150724 13.294472 0.000000 10 C 3.259495 2.981916 4.402386 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328881 4.134686 11.886326 1.529507 14 C 2.976520 5.407380 6.876421 10.042855 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539492 16 C 5.548803 4.138995 4.253948 12.994067 2.566546 17 C 5.484103 3.630539 4.466852 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025230 4.696820 14.280631 3.858757 20 C 6.819284 4.602869 4.891320 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444838 7.936648 7.765004 4.747941 23 C 7.395702 5.194952 4.979770 14.531206 4.325187 24 C 2.452673 6.938039 8.890095 5.399677 5.567373 25 C 6.593858 1.327926 1.355638 12.342825 4.069004 26 C 3.742647 7.995569 9.862887 4.835583 6.807049 27 C 2.837416 6.982964 9.105796 4.835988 5.722004 28 C 4.879060 8.940510 10.898920 3.515379 7.935259 29 C 4.221915 8.043590 10.216129 3.514539 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469227 10.142983 12.272903 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656095 2.161797 34 H 4.066326 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345815 7.080531 9.272647 2.816348 36 H 4.023612 5.499753 6.754242 11.014818 2.759721 37 H 3.183610 6.416945 7.837746 10.016602 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242429 3.559252 4.831636 11.546879 2.716102 40 H 7.614825 5.836087 5.196225 15.125957 4.720012 41 H 7.550368 5.200720 5.515763 13.995669 4.713456 42 H 6.480141 3.238615 2.156069 13.285751 3.897740 43 H 3.361917 7.264605 8.658169 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603532 4.910076 45 H 4.100908 8.245319 9.945344 5.638850 7.038490 46 H 2.460985 6.382498 8.544520 5.654582 5.007839 47 H 5.844810 9.812814 11.704355 3.497457 8.886343 48 H 4.853801 8.323781 10.556307 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380389 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598184 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687513 8.310154 6.611644 4.721868 27 C 5.226981 6.045393 7.131857 5.283638 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972251 29 C 6.590683 7.325265 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492058 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150925 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642709 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718231 3.426277 5.354346 7.007166 42 H 4.941337 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813001 7.234620 7.034388 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582059 5.547088 6.332713 4.472201 3.733281 47 H 8.292691 8.715494 10.397217 8.667812 6.866085 48 H 7.060794 7.836955 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402025 4.127221 6.924783 4.114054 4.741385 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567082 4.128327 7.414530 5.156518 4.759793 26 C 9.123890 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803014 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201660 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307955 4.620656 7.161733 3.951049 5.121204 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448409 4.657963 8.147850 5.913273 5.173156 45 H 9.206910 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615373 12.512410 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712875 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218699 8.241813 0.000000 26 C 8.987385 3.009908 11.079730 1.404592 9.261167 27 C 8.382010 3.777855 9.803214 1.404061 8.287388 28 C 10.112867 4.392608 12.197012 2.426395 10.192232 29 C 9.577013 4.954259 11.044809 2.426735 9.312313 30 C 10.389579 5.209923 12.190054 2.806827 10.223147 31 C 11.663342 6.608854 13.463950 4.230191 11.362464 32 H 4.769401 4.220707 4.865102 5.680621 5.927783 33 H 3.261426 3.777022 6.106455 4.772147 3.893295 34 H 2.650068 4.434961 5.188847 6.037258 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949607 5.809703 4.298699 6.363653 6.447133 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586802 5.063545 5.680810 3.226425 39 H 4.611271 7.203512 3.373359 7.386065 4.187783 40 H 4.581690 8.530118 2.162898 10.014566 5.867298 41 H 5.565443 9.384183 2.144949 9.807392 5.254250 42 H 1.081384 6.873342 4.810261 8.373903 3.149074 43 H 7.545070 1.080708 9.798832 2.938034 8.440604 44 H 3.132561 8.506067 5.763918 8.849476 1.081012 45 H 8.994420 2.702632 11.292887 2.164335 9.474916 46 H 7.864006 4.051314 8.925875 2.148174 7.685914 47 H 10.907809 5.048991 13.172307 3.409716 11.036825 48 H 10.013964 5.899611 11.226274 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747129 5.236439 6.894896 6.474097 7.219183 34 H 6.980387 6.633231 8.245193 7.952947 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374733 7.590538 6.620417 7.638531 38 H 6.927973 5.495559 7.831685 6.592104 7.692072 39 H 8.742162 7.056901 9.650060 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164565 9.507680 12.113039 10.597531 11.862561 42 H 9.276324 8.867385 10.476947 10.115801 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868009 8.764103 10.700659 9.687242 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911975 4.842244 1.770632 38 H 8.879207 4.030807 2.561801 3.493656 3.465204 39 H 10.550869 4.311734 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138549 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204398 5.485199 42 H 12.186652 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681139 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674453 8.946576 7.720606 9.031736 8.214098 48 H 2.673213 8.048941 7.045425 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118973 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977087 4.550428 5.269241 4.181144 43 H 6.856023 5.696150 6.559566 8.254970 9.369477 44 H 7.139969 8.291924 3.748339 4.556128 6.652788 45 H 8.034674 6.818796 7.355954 9.205182 11.167686 46 H 5.409670 4.672185 4.714342 6.089525 9.581556 47 H 9.744998 8.545771 8.813010 10.686482 13.296459 48 H 7.740518 6.970328 6.780026 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465274 4.165525 9.284437 0.000000 45 H 11.571784 9.171218 2.215395 10.155160 0.000000 46 H 8.520332 8.398053 4.799521 8.139413 4.297821 47 H 13.148047 11.231544 4.669563 11.549705 2.454430 48 H 10.575615 10.628696 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095731684 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1381 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2327 1754. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000300 -0.000004153 -0.000002027 2 9 -0.000000227 -0.000003013 -0.000002030 3 9 0.000000267 0.000001971 -0.000002454 4 8 0.000000159 0.000001723 0.000000659 5 7 -0.000000298 -0.000001587 0.000003150 6 7 0.000000027 -0.000000253 -0.000001207 7 7 -0.000000180 0.000000256 0.000004426 8 7 -0.000000333 -0.000001663 0.000005062 9 7 0.000000189 0.000003315 0.000002451 10 6 0.000000027 0.000000027 -0.000000269 11 6 0.000000031 -0.000000478 -0.000002383 12 6 -0.000000208 -0.000001880 0.000001321 13 6 0.000000075 0.000000523 -0.000000933 14 6 0.000000292 0.000001484 -0.000003804 15 6 -0.000000052 -0.000001348 -0.000001885 16 6 -0.000000006 -0.000001006 -0.000001728 17 6 0.000000296 0.000002615 -0.000000562 18 6 -0.000000103 -0.000001518 -0.000000851 19 6 0.000000032 -0.000000562 -0.000002264 20 6 0.000000335 0.000003133 -0.000001129 21 6 -0.000000341 -0.000002583 0.000003463 22 6 -0.000000297 -0.000003673 -0.000001225 23 6 0.000000228 0.000001518 -0.000001919 24 6 -0.000000033 -0.000000513 -0.000000144 25 6 -0.000000253 0.000000105 0.000005476 26 6 -0.000000195 -0.000001736 0.000000254 27 6 0.000000133 0.000001718 0.000000151 28 6 -0.000000126 -0.000000771 0.000000992 29 6 0.000000165 0.000002710 0.000000754 30 6 0.000000059 0.000001477 0.000001228 31 6 0.000000287 0.000002502 0.000001803 32 1 -0.000000029 -0.000001737 -0.000003211 33 1 -0.000000254 -0.000001994 0.000001980 34 1 -0.000000334 -0.000003378 0.000000512 35 1 0.000000375 0.000002748 -0.000003000 36 1 0.000000363 0.000002104 -0.000004215 37 1 0.000000311 0.000001060 -0.000005308 38 1 0.000000075 0.000001939 0.000002172 39 1 0.000000357 0.000003859 0.000000043 40 1 -0.000000057 -0.000001814 -0.000002913 41 1 0.000000470 0.000004734 -0.000000880 42 1 -0.000000470 -0.000004035 0.000002623 43 1 -0.000000419 -0.000004990 -0.000001060 44 1 -0.000000157 0.000001228 0.000006776 45 1 -0.000000326 -0.000003471 0.000000062 46 1 0.000000259 0.000002681 -0.000000181 47 1 -0.000000194 -0.000001725 0.000001234 48 1 0.000000383 0.000004455 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000027 Search for a local minimum. Step number 43 out of a maximum of 270 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 18 19 43 Trust test= 0.00D+00 RLast= 9.51D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00348 0.00517 0.00536 Eigenvalues --- 0.00762 0.00990 0.01401 0.01455 0.01550 Eigenvalues --- 0.01642 0.01807 0.01899 0.02030 0.02042 Eigenvalues --- 0.02109 0.02120 0.02127 0.02145 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02272 0.02359 Eigenvalues --- 0.02433 0.02465 0.02830 0.03358 0.03890 Eigenvalues --- 0.04569 0.04950 0.05171 0.05420 0.05628 Eigenvalues --- 0.05673 0.05877 0.06472 0.06796 0.06995 Eigenvalues --- 0.07668 0.07778 0.08423 0.09258 0.12755 Eigenvalues --- 0.14528 0.15385 0.15828 0.15988 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16007 0.16023 Eigenvalues --- 0.16035 0.16041 0.16159 0.16363 0.17058 Eigenvalues --- 0.17845 0.19128 0.19414 0.20938 0.22025 Eigenvalues --- 0.22479 0.22836 0.23215 0.23375 0.23841 Eigenvalues --- 0.24108 0.24378 0.24823 0.24918 0.24973 Eigenvalues --- 0.25236 0.25427 0.26046 0.26491 0.27169 Eigenvalues --- 0.27565 0.28733 0.29205 0.30415 0.30482 Eigenvalues --- 0.31901 0.32673 0.33173 0.33903 0.34434 Eigenvalues --- 0.34462 0.34550 0.34591 0.34886 0.35268 Eigenvalues --- 0.35333 0.35379 0.35416 0.35510 0.35549 Eigenvalues --- 0.35652 0.35818 0.35837 0.36101 0.36405 Eigenvalues --- 0.36955 0.39589 0.41505 0.42178 0.42305 Eigenvalues --- 0.42815 0.43016 0.44752 0.45201 0.46119 Eigenvalues --- 0.46388 0.46664 0.46912 0.47096 0.47466 Eigenvalues --- 0.47884 0.48312 0.48709 0.50849 0.51399 Eigenvalues --- 0.52233 0.52940 0.54541 0.55320 0.59651 Eigenvalues --- 0.63607 0.65018 1.22184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.98754957D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41411508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00486 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D87 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D88 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13453 -0.00000 0.00000 0.00000 0.00000 3.13453 D90 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D91 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D92 3.12961 0.00000 0.00000 0.00000 0.00000 3.12961 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D102 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.786019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948026 -0.992605 -1.521165 4 8 0 -0.807829 0.397999 -1.195071 5 7 0 -2.256602 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030564 2.790642 -0.215520 8 7 0 -3.938101 3.410174 0.846233 9 7 0 8.794184 0.587673 -1.735463 10 6 0 -1.523822 -0.145864 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439444 -0.163467 -1.786870 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155027 21 6 0 -3.399736 2.371833 1.469607 22 6 0 2.418073 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172631 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131801 -0.414480 -0.932555 28 6 0 6.369616 -0.127902 0.707346 29 6 0 5.358773 -0.115618 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150008 1.199249 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752111 -2.572894 -1.399691 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186787 -3.168838 42 1 0 -3.783287 1.870617 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189111 4.403493 -0.905458 45 1 0 5.064231 -0.544444 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242975 -0.014852 1.340723 48 1 0 5.450786 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944735 7 N 5.805657 4.561952 6.340276 2.859954 1.361111 8 N 6.986593 4.557009 5.835125 4.799867 2.196688 9 N 9.349245 12.933277 15.822780 9.619078 11.440158 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372272 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732378 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582009 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776106 25 C 6.931924 5.057747 6.174813 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024739 13.530468 7.443889 8.885465 29 C 6.297773 9.529118 12.338024 6.195476 8.249801 30 C 6.763754 10.391498 13.503796 7.325878 9.098863 31 C 8.182476 11.784106 14.765673 8.563698 10.369298 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198958 36 H 4.846392 3.915633 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060613 6.605029 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887995 46 H 4.927899 7.580148 10.212192 4.181315 6.528134 47 H 6.756032 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038258 12.483519 6.420732 8.672132 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150716 13.294463 0.000000 10 C 3.259495 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608030 1.545998 13 C 4.680477 3.328886 4.134690 11.886326 1.529507 14 C 2.976520 5.407382 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253953 12.994067 2.566546 17 C 5.484104 3.630544 4.466856 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696826 14.280631 3.858757 20 C 6.819285 4.602874 4.891326 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733711 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194958 4.979776 14.531207 4.325187 24 C 2.452673 6.938033 8.890089 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342816 4.069006 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982957 9.105789 4.835988 5.722003 28 C 4.879060 8.940504 10.898913 3.515379 7.935258 29 C 4.221915 8.043583 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066324 3.309063 3.924198 11.200566 2.202360 35 H 2.751996 5.345816 7.080533 9.272648 2.816348 36 H 4.023613 5.499756 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036587 4.123376 9.901214 1.933704 39 H 5.242429 3.559256 4.831638 11.546880 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515768 13.995671 4.713456 42 H 6.480138 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658166 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603522 4.910078 45 H 4.100908 8.245315 9.945339 5.638850 7.038490 46 H 2.460985 6.382490 8.544513 5.654582 5.007837 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323773 10.556299 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131857 5.283639 4.131721 28 C 7.355650 7.865351 9.434778 7.671967 5.972251 29 C 6.590683 7.325261 8.410629 6.556542 5.515956 30 C 7.549288 8.154104 9.488078 7.656162 6.312958 31 C 8.920727 9.492053 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708857 6.203398 5.552119 43 H 4.942723 5.336838 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813007 7.234622 7.034388 45 H 6.337562 6.752520 8.532618 6.954120 4.842866 46 H 4.582059 5.547083 6.332713 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924780 4.114058 4.741388 22 C 6.649341 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719025 34 H 2.952269 4.199399 4.726597 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933055 36 H 3.348055 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519839 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161730 3.951052 5.121206 43 H 7.562485 8.271602 2.221458 8.915673 9.539874 44 H 5.448415 4.657970 8.147847 5.913280 5.173163 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241807 0.000000 26 C 8.987380 3.009908 11.079730 1.404592 9.261161 27 C 8.382004 3.777855 9.803215 1.404061 8.287381 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577006 4.954259 11.044810 2.426735 9.312305 30 C 10.389572 5.209923 12.190054 2.806827 10.223139 31 C 11.663335 6.608854 13.463951 4.230191 11.362455 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037255 4.135309 35 H 6.311274 4.899289 5.688988 4.866671 6.504415 36 H 5.949610 5.809703 4.298701 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529808 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203512 3.373359 7.386066 4.187788 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807393 5.254256 42 H 1.081384 6.873340 4.810264 8.373898 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994416 2.702632 11.292886 2.164335 9.474911 46 H 7.864000 4.051314 8.925876 2.148174 7.685906 47 H 10.907803 5.048991 13.172307 3.409716 11.036818 48 H 10.013957 5.899611 11.226274 3.410420 9.559590 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747125 5.236433 6.894891 6.474090 7.219178 34 H 6.980384 6.633227 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638533 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742163 7.056901 9.650061 8.146684 9.392401 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862562 42 H 9.276320 8.867380 10.476942 10.115795 10.868919 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764095 10.700652 9.687233 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465202 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013053 5.810682 6.567383 6.204398 5.485201 42 H 12.186646 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189838 5.964425 44 H 11.681129 6.870129 4.781375 5.187313 7.118404 45 H 4.579987 6.829765 5.822082 6.887204 6.744228 46 H 4.593753 5.574948 4.866233 6.221982 3.671388 47 H 2.674453 8.946576 7.720602 9.031733 8.214098 48 H 2.673213 8.048942 7.045418 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945171 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550429 5.269241 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369475 44 H 7.139973 8.291926 3.748341 4.556133 6.652795 45 H 8.034674 6.818796 7.355955 9.205183 11.167685 46 H 5.409671 4.672188 4.714338 6.089525 9.581556 47 H 9.744999 8.545772 8.813010 10.686483 13.296458 48 H 7.740520 6.970331 6.780022 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171215 2.215395 10.155155 0.000000 46 H 8.520332 8.398048 4.799521 8.139406 4.297821 47 H 13.148048 11.231539 4.669563 11.549698 2.454430 48 H 10.575616 10.628690 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093954142 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2631 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2037 149. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000325 -0.000004147 -0.000002053 2 9 -0.000000165 -0.000003035 -0.000001997 3 9 0.000000289 0.000001970 -0.000002441 4 8 0.000000138 0.000001958 0.000000721 5 7 -0.000000219 -0.000001592 0.000002976 6 7 0.000000114 -0.000000223 -0.000001227 7 7 -0.000000160 0.000000114 0.000004333 8 7 -0.000000355 -0.000001557 0.000005006 9 7 0.000000165 0.000003296 0.000002449 10 6 -0.000000001 0.000000058 -0.000000270 11 6 0.000000051 -0.000000493 -0.000002348 12 6 -0.000000262 -0.000001828 0.000001271 13 6 0.000000121 0.000000605 -0.000000886 14 6 0.000000284 0.000001466 -0.000003810 15 6 -0.000000095 -0.000001416 -0.000001776 16 6 -0.000000033 -0.000000962 -0.000001705 17 6 0.000000204 0.000002622 -0.000000644 18 6 -0.000000059 -0.000001505 -0.000000882 19 6 -0.000000011 -0.000000569 -0.000002290 20 6 0.000000329 0.000003114 -0.000001071 21 6 -0.000000348 -0.000002679 0.000003490 22 6 -0.000000296 -0.000003679 -0.000001257 23 6 0.000000264 0.000001539 -0.000001999 24 6 -0.000000074 -0.000000517 -0.000000143 25 6 -0.000000222 0.000000029 0.000005598 26 6 -0.000000270 -0.000001755 0.000000252 27 6 0.000000166 0.000001727 0.000000184 28 6 -0.000000102 -0.000000777 0.000001033 29 6 0.000000139 0.000002706 0.000000754 30 6 -0.000000017 0.000001450 0.000001170 31 6 0.000000367 0.000002551 0.000001803 32 1 -0.000000046 -0.000001758 -0.000003190 33 1 -0.000000266 -0.000001980 0.000001959 34 1 -0.000000337 -0.000003416 0.000000524 35 1 0.000000374 0.000002749 -0.000002992 36 1 0.000000358 0.000002108 -0.000004213 37 1 0.000000306 0.000001064 -0.000005297 38 1 0.000000113 0.000001917 0.000002161 39 1 0.000000347 0.000003843 0.000000061 40 1 -0.000000052 -0.000001816 -0.000002904 41 1 0.000000482 0.000004732 -0.000000861 42 1 -0.000000506 -0.000004065 0.000002650 43 1 -0.000000421 -0.000004991 -0.000001051 44 1 -0.000000148 0.000001194 0.000006802 45 1 -0.000000308 -0.000003464 0.000000052 46 1 0.000000266 0.000002680 -0.000000187 47 1 -0.000000171 -0.000001719 0.000001244 48 1 0.000000391 0.000004452 0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006802 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000031 Search for a local minimum. Step number 44 out of a maximum of 270 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 18 19 44 Trust test= 0.00D+00 RLast= 8.07D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00343 0.00517 0.00535 Eigenvalues --- 0.00763 0.00990 0.01402 0.01455 0.01551 Eigenvalues --- 0.01642 0.01807 0.01899 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02145 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02358 Eigenvalues --- 0.02431 0.02465 0.02828 0.03354 0.03892 Eigenvalues --- 0.04581 0.04951 0.05172 0.05427 0.05628 Eigenvalues --- 0.05673 0.05879 0.06481 0.06805 0.06994 Eigenvalues --- 0.07663 0.07789 0.08428 0.09254 0.12753 Eigenvalues --- 0.14523 0.15384 0.15829 0.15988 0.16000 Eigenvalues --- 0.16002 0.16005 0.16007 0.16008 0.16020 Eigenvalues --- 0.16036 0.16041 0.16162 0.16356 0.17059 Eigenvalues --- 0.17842 0.19123 0.19421 0.20942 0.22023 Eigenvalues --- 0.22476 0.22828 0.23260 0.23389 0.23838 Eigenvalues --- 0.24106 0.24378 0.24827 0.24923 0.24977 Eigenvalues --- 0.25240 0.25432 0.26049 0.26501 0.27182 Eigenvalues --- 0.27557 0.28799 0.29246 0.30427 0.30477 Eigenvalues --- 0.31900 0.32671 0.33174 0.33895 0.34436 Eigenvalues --- 0.34463 0.34552 0.34593 0.34887 0.35275 Eigenvalues --- 0.35334 0.35382 0.35416 0.35513 0.35549 Eigenvalues --- 0.35652 0.35820 0.35847 0.36100 0.36406 Eigenvalues --- 0.36983 0.39493 0.41502 0.42202 0.42319 Eigenvalues --- 0.42885 0.43002 0.44738 0.45202 0.46111 Eigenvalues --- 0.46372 0.46664 0.46914 0.47091 0.47464 Eigenvalues --- 0.47883 0.48321 0.48709 0.50804 0.51396 Eigenvalues --- 0.52210 0.52937 0.54555 0.55310 0.59651 Eigenvalues --- 0.63603 0.64996 1.22203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.16249006D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41447831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 -0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 -0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 -0.00000 0.00000 -0.00000 -0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 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0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.073970D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948024 -0.992605 -1.521166 4 8 0 -0.807828 0.398003 -1.195069 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790641 -0.215520 8 7 0 -3.938107 3.410171 0.846233 9 7 0 8.794186 0.587668 -1.735465 10 6 0 -1.523821 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439444 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271899 -1.034652 0.121892 20 6 0 -4.766163 -0.362332 -2.155028 21 6 0 -3.399740 2.371831 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795962 -1.188321 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068353 3.618017 -0.172631 26 6 0 5.138297 -0.426764 1.262581 27 6 0 4.131803 -0.414482 -0.932556 28 6 0 6.369618 -0.127903 0.707345 29 6 0 5.358774 -0.115621 -1.500268 30 6 0 6.490894 0.030168 -0.683363 31 6 0 7.755399 0.336499 -1.260560 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387936 1.150011 1.199251 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965655 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343197 -3.381903 -0.694752 38 1 0 -1.067579 1.334181 -1.263876 39 1 0 -2.718144 0.170981 -2.524826 40 1 0 -5.976010 -1.369682 0.873115 41 1 0 -5.106335 -0.186786 -3.168838 42 1 0 -3.783290 1.870614 2.347709 43 1 0 3.092247 -1.057008 3.208927 44 1 0 -3.189119 4.403489 -0.905458 45 1 0 5.064232 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340723 48 1 0 5.450787 0.006658 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805657 4.561949 6.340271 2.859952 1.361111 8 N 6.986593 4.557006 5.835120 4.799865 2.196688 9 N 9.349245 12.933278 15.822780 9.619079 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116496 6.372270 2.818195 5.004308 15 C 1.755722 4.177058 7.841663 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735861 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620467 18 C 2.543079 6.291349 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764393 3.431284 5.731882 4.208860 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679158 11.131250 5.174391 6.776110 25 C 6.931924 5.057744 6.174806 4.064953 2.089880 26 C 4.687851 8.733811 12.415659 6.486655 7.791981 27 C 4.985234 8.162060 11.110502 5.012884 7.061425 28 C 6.062761 10.024740 13.530468 7.443889 8.885469 29 C 6.297773 9.529118 12.338024 6.195478 8.249807 30 C 6.763754 10.391498 13.503796 7.325879 9.098868 31 C 8.182476 11.784106 14.765673 8.563699 10.369304 32 H 2.792872 2.385043 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519960 5.198957 36 H 4.846393 3.915631 5.432273 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097820 4.559291 6.329279 0.973978 2.528351 39 H 6.397100 4.495181 4.500350 2.338611 3.879392 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401415 42 H 5.637768 2.992278 5.760362 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589516 44 H 7.884547 6.060609 6.605021 4.668869 3.130892 45 H 4.405095 8.662547 12.625258 6.918088 7.887997 46 H 4.927899 7.580148 10.212192 4.181317 6.528140 47 H 6.756033 10.860235 14.509683 8.450807 9.721804 48 H 7.127419 10.038259 12.483519 6.420734 8.672138 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150723 13.294471 0.000000 10 C 3.259495 2.981916 4.402386 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431635 3.608394 10.608034 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976520 5.407380 6.876422 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539492 16 C 5.548803 4.138995 4.253948 12.994067 2.566546 17 C 5.484104 3.630539 4.466853 12.256775 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025231 4.696820 14.280632 3.858757 20 C 6.819285 4.602869 4.891321 13.600058 3.841600 21 C 6.176889 2.211264 1.325362 12.733717 3.512917 22 C 2.318863 6.444838 7.936648 7.765005 4.747941 23 C 7.395703 5.194953 4.979770 14.531207 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995568 9.862885 4.835584 6.807049 27 C 2.837416 6.982963 9.105795 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515379 7.935259 29 C 4.221914 8.043589 10.216128 3.514539 7.022453 30 C 5.079070 8.969638 11.069243 2.592850 8.037408 31 C 6.469227 10.142982 12.272901 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112015 2.718728 4.223346 9.656094 2.161797 34 H 4.066326 3.309063 3.924198 11.200569 2.202360 35 H 2.751996 5.345815 7.080531 9.272648 2.816348 36 H 4.023612 5.499753 6.754242 11.014819 2.759721 37 H 3.183610 6.416945 7.837747 10.016603 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242429 3.559252 4.831635 11.546881 2.716102 40 H 7.614825 5.836088 5.196226 15.125958 4.720012 41 H 7.550368 5.200721 5.515764 13.995671 4.713456 42 H 6.480140 3.238615 2.156069 13.285750 3.897740 43 H 3.361917 7.264605 8.658169 7.724252 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245318 9.945343 5.638851 7.038490 46 H 2.460985 6.382497 8.544519 5.654582 5.007839 47 H 5.844810 9.812813 11.704354 3.497458 8.886343 48 H 4.853801 8.323780 10.556306 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455984 4.380389 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406103 5.983026 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590682 7.325265 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629370 6.493617 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234619 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547087 6.332713 4.472201 3.733281 47 H 8.292692 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836954 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127221 6.924783 4.114054 4.741385 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567083 4.128327 7.414530 5.156519 4.759793 26 C 9.123889 9.107475 2.503364 10.490133 10.477716 27 C 8.196402 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121268 3.772450 11.691444 11.500163 29 C 9.523745 8.803015 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172006 12.572905 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201660 35 H 4.538167 3.777496 4.084395 5.554495 4.933054 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853455 4.934859 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307956 4.620656 7.161732 3.951050 5.121204 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657964 8.147850 5.913274 5.173156 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895484 8.926660 4.628922 11.105406 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028243 2.531823 9.800388 0.000000 25 C 2.088000 7.664112 5.218700 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803215 1.404061 8.287387 28 C 10.112866 4.392608 12.197013 2.426395 10.192231 29 C 9.577012 4.954259 11.044809 2.426735 9.312312 30 C 10.389577 5.209923 12.190054 2.806827 10.223146 31 C 11.663341 6.608854 13.463951 4.230192 11.362463 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777022 6.106455 4.772146 3.893295 34 H 2.650069 4.434961 5.188847 6.037257 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949608 5.809703 4.298699 6.363654 6.447133 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586803 5.063545 5.680810 3.226425 39 H 4.611271 7.203512 3.373359 7.386066 4.187783 40 H 4.581690 8.530117 2.162898 10.014566 5.867299 41 H 5.565443 9.384183 2.144949 9.807393 5.254251 42 H 1.081384 6.873342 4.810261 8.373902 3.149074 43 H 7.545070 1.080708 9.798831 2.938033 8.440604 44 H 3.132561 8.506067 5.763919 8.849475 1.081012 45 H 8.994419 2.702632 11.292886 2.164335 9.474915 46 H 7.864005 4.051314 8.925876 2.148174 7.685913 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013963 5.899611 11.226274 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715106 2.451267 2.450649 1.423365 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236438 6.894895 6.474095 7.219182 34 H 6.980386 6.633230 8.245192 7.952946 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673878 37 H 6.527693 5.374733 7.590538 6.620417 7.638531 38 H 6.927973 5.495559 7.831685 6.592103 7.692072 39 H 8.742163 7.056902 9.650061 8.146685 9.392401 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862562 42 H 9.276323 8.867384 10.476946 10.115800 10.868924 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764102 10.700658 9.687241 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879208 4.030806 2.561802 3.493656 3.465204 39 H 10.550871 4.311734 4.500791 4.652723 3.455631 40 H 14.000544 4.536937 6.138549 4.707838 6.437702 41 H 13.013053 5.810682 6.567382 6.204398 5.485200 42 H 12.186652 4.674163 3.656044 2.544609 6.692922 43 H 6.607811 5.157017 4.584911 5.189839 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118402 45 H 4.579988 6.829765 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866239 6.221985 3.671386 47 H 2.674453 8.946577 7.720605 9.031735 8.214098 48 H 2.673213 8.048941 7.045424 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648928 2.380629 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977088 4.550428 5.269241 4.181144 43 H 6.856023 5.696150 6.559566 8.254970 9.369476 44 H 7.139969 8.291924 3.748339 4.556128 6.652789 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409670 4.672186 4.714342 6.089526 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296459 48 H 7.740518 6.970328 6.780026 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465275 4.165525 9.284436 0.000000 45 H 11.571784 9.171217 2.215395 10.155159 0.000000 46 H 8.520333 8.398052 4.799521 8.139412 4.297821 47 H 13.148048 11.231543 4.669563 11.549704 2.454430 48 H 10.575616 10.628695 6.335642 9.836935 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095414004 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2050 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000287 -0.000004147 -0.000002054 2 9 -0.000000224 -0.000003011 -0.000002031 3 9 0.000000266 0.000001971 -0.000002454 4 8 0.000000141 0.000001721 0.000000674 5 7 -0.000000291 -0.000001551 0.000003123 6 7 -0.000000019 -0.000000263 -0.000001232 7 7 -0.000000177 0.000000241 0.000004415 8 7 -0.000000335 -0.000001651 0.000005055 9 7 0.000000261 0.000003333 0.000002418 10 6 0.000000035 0.000000022 -0.000000273 11 6 0.000000049 -0.000000484 -0.000002374 12 6 -0.000000216 -0.000001879 0.000001322 13 6 0.000000085 0.000000523 -0.000000916 14 6 0.000000292 0.000001489 -0.000003803 15 6 -0.000000063 -0.000001353 -0.000001872 16 6 -0.000000014 -0.000001001 -0.000001752 17 6 0.000000287 0.000002617 -0.000000568 18 6 -0.000000122 -0.000001520 -0.000000844 19 6 0.000000040 -0.000000562 -0.000002258 20 6 0.000000340 0.000003133 -0.000001119 21 6 -0.000000357 -0.000002615 0.000003492 22 6 -0.000000303 -0.000003679 -0.000001182 23 6 0.000000217 0.000001515 -0.000001922 24 6 -0.000000029 -0.000000508 -0.000000164 25 6 -0.000000243 0.000000082 0.000005500 26 6 -0.000000108 -0.000001720 0.000000252 27 6 0.000000185 0.000001735 0.000000096 28 6 -0.000000086 -0.000000745 0.000000787 29 6 0.000000337 0.000002735 0.000000865 30 6 0.000000178 0.000001504 0.000001181 31 6 -0.000000119 0.000002404 0.000001994 32 1 -0.000000026 -0.000001736 -0.000003216 33 1 -0.000000257 -0.000001991 0.000001979 34 1 -0.000000333 -0.000003379 0.000000506 35 1 0.000000373 0.000002745 -0.000002999 36 1 0.000000363 0.000002105 -0.000004215 37 1 0.000000311 0.000001060 -0.000005309 38 1 0.000000077 0.000001946 0.000002168 39 1 0.000000368 0.000003860 0.000000047 40 1 -0.000000052 -0.000001813 -0.000002911 41 1 0.000000470 0.000004736 -0.000000887 42 1 -0.000000467 -0.000004029 0.000002614 43 1 -0.000000416 -0.000004991 -0.000001052 44 1 -0.000000157 0.000001235 0.000006770 45 1 -0.000000332 -0.000003474 0.000000077 46 1 0.000000242 0.000002677 -0.000000182 47 1 -0.000000245 -0.000001734 0.000001227 48 1 0.000000357 0.000004445 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000031 Search for a local minimum. Step number 45 out of a maximum of 270 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 18 19 45 Trust test= 0.00D+00 RLast= 6.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00346 0.00517 0.00536 Eigenvalues --- 0.00762 0.00991 0.01402 0.01455 0.01550 Eigenvalues --- 0.01641 0.01807 0.01899 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02145 0.02172 Eigenvalues --- 0.02172 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02357 Eigenvalues --- 0.02428 0.02465 0.02831 0.03357 0.03890 Eigenvalues --- 0.04577 0.04950 0.05174 0.05422 0.05628 Eigenvalues --- 0.05673 0.05877 0.06482 0.06810 0.06997 Eigenvalues --- 0.07671 0.07784 0.08423 0.09255 0.12757 Eigenvalues --- 0.14518 0.15379 0.15830 0.15987 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16007 0.16022 Eigenvalues --- 0.16037 0.16041 0.16161 0.16363 0.17061 Eigenvalues --- 0.17854 0.19119 0.19414 0.20939 0.22025 Eigenvalues --- 0.22475 0.22836 0.23215 0.23382 0.23829 Eigenvalues --- 0.24112 0.24378 0.24830 0.24921 0.24977 Eigenvalues --- 0.25241 0.25436 0.26047 0.26505 0.27194 Eigenvalues --- 0.27563 0.28769 0.29241 0.30416 0.30506 Eigenvalues --- 0.31907 0.32679 0.33175 0.33885 0.34438 Eigenvalues --- 0.34463 0.34552 0.34593 0.34889 0.35269 Eigenvalues --- 0.35334 0.35380 0.35416 0.35510 0.35549 Eigenvalues --- 0.35651 0.35821 0.35844 0.36096 0.36410 Eigenvalues --- 0.36966 0.39609 0.41507 0.42140 0.42307 Eigenvalues --- 0.42838 0.43022 0.44737 0.45207 0.46134 Eigenvalues --- 0.46375 0.46664 0.46916 0.47095 0.47470 Eigenvalues --- 0.47891 0.48326 0.48712 0.50807 0.51387 Eigenvalues --- 0.52215 0.52940 0.54556 0.55318 0.59676 Eigenvalues --- 0.63573 0.65102 1.22164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-7.90274858D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41418947D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.844408D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521165 4 8 0 -0.807829 0.397999 -1.195071 5 7 0 -2.256602 1.996817 0.866779 6 7 0 1.600753 -1.023363 0.196154 7 7 0 -2.030564 2.790642 -0.215520 8 7 0 -3.938101 3.410174 0.846233 9 7 0 8.794183 0.587673 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439444 -0.163467 -1.786870 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155027 21 6 0 -3.399737 2.371833 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172631 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131801 -0.414480 -0.932555 28 6 0 6.369616 -0.127902 0.707345 29 6 0 5.358773 -0.115618 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150008 1.199249 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752110 -2.572894 -1.399691 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334177 -1.263879 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186787 -3.168838 42 1 0 -3.783287 1.870617 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189111 4.403493 -0.905458 45 1 0 5.064231 -0.544444 2.339141 46 1 0 3.253507 -0.527635 -1.558584 47 1 0 7.242975 -0.014852 1.340723 48 1 0 5.450785 0.006664 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944735 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557009 5.835125 4.799867 2.196688 9 N 9.349244 12.933277 15.822779 9.619077 11.440158 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931924 5.057747 6.174812 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024739 13.530468 7.443889 8.885465 29 C 6.297773 9.529117 12.338024 6.195476 8.249801 30 C 6.763753 10.391498 13.503796 7.325878 9.098862 31 C 8.182476 11.784106 14.765672 8.563698 10.369298 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198957 36 H 4.846392 3.915633 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060613 6.605029 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887995 46 H 4.927899 7.580148 10.212192 4.181314 6.528134 47 H 6.756033 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038258 12.483519 6.420732 8.672132 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620500 11.150716 13.294463 0.000000 10 C 3.259495 2.981918 4.402388 10.471592 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608030 1.545998 13 C 4.680477 3.328886 4.134690 11.886325 1.529507 14 C 2.976520 5.407381 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253953 12.994067 2.566546 17 C 5.484104 3.630543 4.466856 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696826 14.280631 3.858757 20 C 6.819284 4.602874 4.891325 13.600058 3.841600 21 C 6.176887 2.211264 1.325362 12.733711 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194957 4.979775 14.531207 4.325187 24 C 2.452673 6.938034 8.890089 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069006 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982957 9.105789 4.835988 5.722003 28 C 4.879060 8.940504 10.898913 3.515379 7.935258 29 C 4.221914 8.043582 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066325 3.309063 3.924198 11.200566 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499755 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901213 1.933704 39 H 5.242429 3.559256 4.831638 11.546880 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515768 13.995670 4.713456 42 H 6.480138 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658166 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603521 4.910078 45 H 4.100908 8.245315 9.945339 5.638850 7.038490 46 H 2.460985 6.382490 8.544513 5.654582 5.007837 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131857 5.283639 4.131721 28 C 7.355650 7.865351 9.434778 7.671967 5.972251 29 C 6.590682 7.325261 8.410628 6.556542 5.515956 30 C 7.549288 8.154104 9.488077 7.656162 6.312958 31 C 8.920727 9.492053 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337563 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547083 6.332712 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924780 4.114058 4.741388 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196401 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873836 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199399 4.726597 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933055 36 H 3.348055 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519839 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161730 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915673 9.539874 44 H 5.448415 4.657969 8.147847 5.913280 5.173163 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241807 0.000000 26 C 8.987380 3.009908 11.079730 1.404592 9.261161 27 C 8.382004 3.777855 9.803214 1.404061 8.287381 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577006 4.954259 11.044809 2.426735 9.312305 30 C 10.389572 5.209923 12.190054 2.806827 10.223139 31 C 11.663335 6.608854 13.463950 4.230191 11.362455 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777019 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037255 4.135309 35 H 6.311274 4.899289 5.688988 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807393 5.254256 42 H 1.081384 6.873340 4.810263 8.373898 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440601 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994416 2.702632 11.292887 2.164335 9.474911 46 H 7.864000 4.051314 8.925875 2.148174 7.685906 47 H 10.907804 5.048991 13.172307 3.409716 11.036818 48 H 10.013956 5.899611 11.226274 3.410420 9.559590 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747125 5.236433 6.894891 6.474090 7.219178 34 H 6.980385 6.633228 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985017 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638532 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742163 7.056901 9.650061 8.146684 9.392400 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276320 8.867380 10.476943 10.115795 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868003 8.764095 10.700652 9.687233 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564661 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943673 2.496181 4.740829 4.513134 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465202 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567383 6.204398 5.485201 42 H 12.186646 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584909 5.189839 5.964425 44 H 11.681129 6.870129 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822082 6.887204 6.744228 46 H 4.593753 5.574948 4.866233 6.221982 3.671387 47 H 2.674453 8.946577 7.720602 9.031733 8.214098 48 H 2.673213 8.048942 7.045418 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945171 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157392 6.977090 4.550429 5.269241 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369475 44 H 7.139972 8.291926 3.748341 4.556133 6.652795 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672188 4.714338 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686482 13.296458 48 H 7.740519 6.970330 6.780022 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171215 2.215395 10.155155 0.000000 46 H 8.520332 8.398048 4.799521 8.139405 4.297821 47 H 13.148048 11.231539 4.669563 11.549698 2.454430 48 H 10.575616 10.628690 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094168995 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2557 984. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000311 -0.000004143 -0.000002076 2 9 -0.000000162 -0.000003037 -0.000001983 3 9 0.000000311 0.000001973 -0.000002436 4 8 0.000000137 0.000001951 0.000000718 5 7 -0.000000252 -0.000001579 0.000002984 6 7 0.000000036 -0.000000236 -0.000001255 7 7 -0.000000124 0.000000118 0.000004326 8 7 -0.000000372 -0.000001611 0.000005068 9 7 0.000000277 0.000003322 0.000002400 10 6 0.000000015 0.000000057 -0.000000272 11 6 0.000000073 -0.000000491 -0.000002340 12 6 -0.000000245 -0.000001850 0.000001277 13 6 0.000000125 0.000000604 -0.000000882 14 6 0.000000284 0.000001472 -0.000003807 15 6 -0.000000086 -0.000001407 -0.000001781 16 6 -0.000000043 -0.000000962 -0.000001723 17 6 0.000000196 0.000002623 -0.000000658 18 6 -0.000000075 -0.000001514 -0.000000848 19 6 -0.000000017 -0.000000570 -0.000002297 20 6 0.000000334 0.000003115 -0.000001066 21 6 -0.000000369 -0.000002640 0.000003487 22 6 -0.000000315 -0.000003684 -0.000001205 23 6 0.000000236 0.000001533 -0.000001995 24 6 -0.000000063 -0.000000510 -0.000000191 25 6 -0.000000205 0.000000026 0.000005575 26 6 -0.000000141 -0.000001732 0.000000298 27 6 0.000000203 0.000001743 0.000000083 28 6 -0.000000069 -0.000000744 0.000000769 29 6 0.000000331 0.000002728 0.000000902 30 6 0.000000201 0.000001502 0.000001096 31 6 -0.000000151 0.000002424 0.000002035 32 1 -0.000000047 -0.000001755 -0.000003194 33 1 -0.000000270 -0.000001980 0.000001960 34 1 -0.000000337 -0.000003411 0.000000519 35 1 0.000000371 0.000002745 -0.000002990 36 1 0.000000359 0.000002106 -0.000004214 37 1 0.000000305 0.000001064 -0.000005300 38 1 0.000000116 0.000001914 0.000002166 39 1 0.000000346 0.000003842 0.000000063 40 1 -0.000000049 -0.000001816 -0.000002902 41 1 0.000000482 0.000004733 -0.000000865 42 1 -0.000000495 -0.000004055 0.000002632 43 1 -0.000000412 -0.000004991 -0.000001050 44 1 -0.000000152 0.000001210 0.000006787 45 1 -0.000000332 -0.000003471 0.000000076 46 1 0.000000247 0.000002675 -0.000000176 47 1 -0.000000236 -0.000001734 0.000001254 48 1 0.000000346 0.000004440 0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000033 Search for a local minimum. Step number 46 out of a maximum of 270 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 18 19 46 Trust test= 0.00D+00 RLast= 6.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00343 0.00517 0.00536 Eigenvalues --- 0.00762 0.00990 0.01403 0.01455 0.01552 Eigenvalues --- 0.01642 0.01807 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02145 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02356 Eigenvalues --- 0.02426 0.02465 0.02829 0.03355 0.03892 Eigenvalues --- 0.04582 0.04952 0.05176 0.05428 0.05628 Eigenvalues --- 0.05673 0.05879 0.06490 0.06818 0.06996 Eigenvalues --- 0.07668 0.07793 0.08426 0.09251 0.12753 Eigenvalues --- 0.14515 0.15376 0.15828 0.15984 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16007 0.16026 Eigenvalues --- 0.16037 0.16041 0.16165 0.16361 0.17061 Eigenvalues --- 0.17851 0.19110 0.19421 0.20938 0.22023 Eigenvalues --- 0.22471 0.22835 0.23261 0.23397 0.23829 Eigenvalues --- 0.24110 0.24380 0.24832 0.24927 0.24979 Eigenvalues --- 0.25246 0.25442 0.26050 0.26515 0.27206 Eigenvalues --- 0.27557 0.28833 0.29278 0.30428 0.30505 Eigenvalues --- 0.31911 0.32674 0.33174 0.33876 0.34440 Eigenvalues --- 0.34463 0.34553 0.34593 0.34890 0.35274 Eigenvalues --- 0.35336 0.35380 0.35415 0.35513 0.35550 Eigenvalues --- 0.35651 0.35820 0.35848 0.36092 0.36413 Eigenvalues --- 0.36983 0.39531 0.41511 0.42022 0.42308 Eigenvalues --- 0.42885 0.43061 0.44724 0.45223 0.46146 Eigenvalues --- 0.46379 0.46667 0.46921 0.47095 0.47471 Eigenvalues --- 0.47891 0.48340 0.48721 0.50788 0.51383 Eigenvalues --- 0.52196 0.52936 0.54559 0.55298 0.59681 Eigenvalues --- 0.63553 0.65066 1.22107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.32885696D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41425132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 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D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.404634D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561515 -1.046527 1.719352 3 9 0 -6.948024 -0.992605 -1.521168 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256606 1.996816 0.866781 6 7 0 1.600754 -1.023362 0.196154 7 7 0 -2.030569 2.790641 -0.215518 8 7 0 -3.938108 3.410170 0.846234 9 7 0 8.794185 0.587666 -1.735466 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089621 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410831 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823866 0.435117 17 6 0 -3.439443 -0.163464 -1.786871 18 6 0 2.690140 -0.895105 1.030172 19 6 0 -5.271899 -1.034653 0.121891 20 6 0 -4.766162 -0.362331 -2.155028 21 6 0 -3.399742 2.371830 1.469608 22 6 0 2.418075 -1.093436 2.365071 23 6 0 -5.660646 -0.795962 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138297 -0.426762 1.262580 27 6 0 4.131803 -0.414484 -0.932556 28 6 0 6.369617 -0.127901 0.707344 29 6 0 5.358775 -0.115624 -1.500269 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755398 0.336497 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199252 34 1 0 -1.754784 0.369081 2.022759 35 1 0 -0.119991 -1.965654 -1.733770 36 1 0 -1.752110 -2.572891 -1.399690 37 1 0 -0.343196 -3.381902 -0.694753 38 1 0 -1.067579 1.334182 -1.263875 39 1 0 -2.718143 0.170982 -2.524826 40 1 0 -5.976010 -1.369683 0.873114 41 1 0 -5.106334 -0.186784 -3.168839 42 1 0 -3.783292 1.870613 2.347709 43 1 0 3.092248 -1.057007 3.208927 44 1 0 -3.189119 4.403490 -0.905457 45 1 0 5.064232 -0.544438 2.339141 46 1 0 3.253509 -0.527641 -1.558585 47 1 0 7.242975 -0.014849 1.340722 48 1 0 5.450788 0.006654 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419299 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805656 4.561950 6.340271 2.859952 1.361111 8 N 6.986593 4.557006 5.835119 4.799865 2.196688 9 N 9.349244 12.933277 15.822778 9.619078 11.440165 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835614 14 C 3.988473 4.116496 6.372270 2.818196 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735861 3.312715 17 C 6.203378 3.617776 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764393 3.431284 5.731882 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931924 5.057744 6.174806 4.064953 2.089880 26 C 4.687851 8.733812 12.415658 6.486654 7.791981 27 C 4.985235 8.162061 11.110502 5.012884 7.061427 28 C 6.062761 10.024740 13.530467 7.443888 8.885470 29 C 6.297773 9.529119 12.338023 6.195478 8.249809 30 C 6.763753 10.391498 13.503795 7.325878 9.098869 31 C 8.182475 11.784106 14.765671 8.563698 10.369304 32 H 2.792872 2.385043 6.102257 3.303264 4.044422 33 H 3.170045 3.894468 7.417966 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900294 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651822 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329279 0.973978 2.528351 39 H 6.397100 4.495181 4.500350 2.338611 3.879392 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401415 42 H 5.637768 2.992278 5.760361 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059936 6.589516 44 H 7.884546 6.060610 6.605021 4.668869 3.130892 45 H 4.405095 8.662548 12.625257 6.918087 7.887996 46 H 4.927899 7.580149 10.212192 4.181318 6.528143 47 H 6.756033 10.860236 14.509682 8.450806 9.721803 48 H 7.127419 10.038259 12.483518 6.420735 8.672141 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620500 11.150724 13.294472 0.000000 10 C 3.259495 2.981916 4.402386 10.471593 0.000000 11 C 2.489873 4.477508 5.836074 10.058206 1.558275 12 C 3.661134 2.431635 3.608394 10.608035 1.545998 13 C 4.680477 3.328882 4.134686 11.886326 1.529507 14 C 2.976519 5.407380 6.876421 10.042854 2.541831 15 C 1.301372 4.945010 6.490283 8.878672 2.539491 16 C 5.548803 4.138996 4.253948 12.994067 2.566546 17 C 5.484104 3.630539 4.466852 12.256773 2.548535 18 C 1.377969 6.117317 7.905877 6.863434 4.428303 19 C 6.873063 5.025231 4.696820 14.280631 3.858757 20 C 6.819284 4.602869 4.891320 13.600057 3.841600 21 C 6.176889 2.211264 1.325362 12.733718 3.512917 22 C 2.318863 6.444837 7.936648 7.765004 4.747941 23 C 7.395703 5.194953 4.979769 14.531206 4.325187 24 C 2.452673 6.938038 8.890095 5.399676 5.567373 25 C 6.593858 1.327926 1.355638 12.342824 4.069004 26 C 3.742647 7.995567 9.862886 4.835583 6.807048 27 C 2.837416 6.982965 9.105797 4.835987 5.722005 28 C 4.879060 8.940509 10.898919 3.515378 7.935259 29 C 4.221914 8.043591 10.216130 3.514538 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469226 10.142982 12.272903 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938190 2.137576 33 H 3.112016 2.718728 4.223346 9.656095 2.161797 34 H 4.066327 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345815 7.080531 9.272646 2.816348 36 H 4.023612 5.499753 6.754241 11.014817 2.759721 37 H 3.183609 6.416945 7.837746 10.016601 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242429 3.559252 4.831635 11.546879 2.716102 40 H 7.614825 5.836089 5.196226 15.125957 4.720012 41 H 7.550368 5.200721 5.515763 13.995669 4.713456 42 H 6.480141 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264604 8.658169 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910075 45 H 4.100908 8.245316 9.945342 5.638850 7.038489 46 H 2.460985 6.382500 8.544522 5.654581 5.007840 47 H 5.844810 9.812812 11.704354 3.497457 8.886342 48 H 4.853800 8.323783 10.556309 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598184 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045394 7.131858 5.283637 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972252 29 C 6.590682 7.325266 8.410629 6.556540 5.515956 30 C 7.549287 8.154109 9.488078 7.656161 6.312958 31 C 8.920726 9.492058 10.793567 8.952335 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642708 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941337 2.866131 3.708854 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234619 7.034388 45 H 6.337563 6.752521 8.532618 6.954121 4.842866 46 H 4.582059 5.547090 6.332714 4.472200 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836956 8.700505 6.854955 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402025 4.127220 6.924784 4.114054 4.741385 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128327 7.414530 5.156519 4.759793 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803015 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693957 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726600 4.237201 5.201660 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966874 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853456 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307955 4.620655 7.161733 3.951049 5.121203 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657963 8.147850 5.913274 5.173156 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469890 6.706739 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512410 48 H 9.895484 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712875 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218700 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261165 27 C 8.382011 3.777855 9.803214 1.404061 8.287389 28 C 10.112867 4.392608 12.197012 2.426395 10.192230 29 C 9.577014 4.954259 11.044809 2.426735 9.312314 30 C 10.389579 5.209923 12.190054 2.806827 10.223147 31 C 11.663342 6.608853 13.463950 4.230191 11.362464 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772147 3.893295 34 H 2.650069 4.434961 5.188847 6.037259 4.135309 35 H 6.311272 4.899289 5.688986 4.866670 6.504413 36 H 5.949607 5.809704 4.298699 6.363653 6.447133 37 H 6.865301 4.714257 5.933462 5.295562 7.529805 38 H 3.740003 5.586802 5.063545 5.680810 3.226425 39 H 4.611270 7.203512 3.373359 7.386065 4.187783 40 H 4.581690 8.530118 2.162898 10.014567 5.867299 41 H 5.565442 9.384183 2.144949 9.807392 5.254250 42 H 1.081384 6.873342 4.810260 8.373903 3.149074 43 H 7.545070 1.080708 9.798832 2.938034 8.440604 44 H 3.132561 8.506066 5.763919 8.849475 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474913 46 H 7.864008 4.051314 8.925876 2.148174 7.685916 47 H 10.907808 5.048991 13.172307 3.409716 11.036823 48 H 10.013966 5.899611 11.226274 3.410420 9.559601 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789124 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801590 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236440 6.894895 6.474098 7.219184 34 H 6.980387 6.633232 8.245193 7.952948 8.684997 35 H 6.244669 4.596283 7.172962 5.787400 6.985016 36 H 7.692286 6.284693 8.739567 7.524158 8.673878 37 H 6.527693 5.374732 7.590538 6.620416 7.638530 38 H 6.927972 5.495560 7.831685 6.592104 7.692071 39 H 8.742162 7.056902 9.650060 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164565 9.507680 12.113039 10.597532 11.862561 42 H 9.276324 8.867387 10.476948 10.115802 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764104 10.700658 9.687243 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929382 2.486993 4.911975 4.842244 1.770632 38 H 8.879207 4.030806 2.561801 3.493656 3.465204 39 H 10.550869 4.311734 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138549 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204398 5.485200 42 H 12.186653 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118401 45 H 4.579987 6.829765 5.822083 6.887205 6.744229 46 H 4.593753 5.574948 4.866242 6.221988 3.671385 47 H 2.674452 8.946577 7.720605 9.031736 8.214098 48 H 2.673212 8.048941 7.045426 8.554824 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118973 4.648928 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977087 4.550428 5.269240 4.181144 43 H 6.856024 5.696150 6.559565 8.254970 9.369477 44 H 7.139969 8.291924 3.748339 4.556127 6.652789 45 H 8.034675 6.818797 7.355953 9.205182 11.167686 46 H 5.409669 4.672184 4.714344 6.089526 9.581556 47 H 9.744999 8.545771 8.813009 10.686481 13.296459 48 H 7.740517 6.970326 6.780028 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034536 0.000000 43 H 10.423527 7.522347 0.000000 44 H 5.465274 4.165525 9.284436 0.000000 45 H 11.571783 9.171217 2.215395 10.155157 0.000000 46 H 8.520333 8.398055 4.799521 8.139415 4.297821 47 H 13.148047 11.231543 4.669564 11.549703 2.454430 48 H 10.575616 10.628698 6.335642 9.836938 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095798564 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2278 1729. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000294 -0.000004149 -0.000002031 2 9 -0.000000223 -0.000003014 -0.000002023 3 9 0.000000272 0.000001971 -0.000002454 4 8 0.000000137 0.000001720 0.000000677 5 7 -0.000000288 -0.000001549 0.000003122 6 7 0.000000035 -0.000000254 -0.000001212 7 7 -0.000000185 0.000000234 0.000004418 8 7 -0.000000337 -0.000001649 0.000005068 9 7 0.000000137 0.000003302 0.000002474 10 6 0.000000037 0.000000033 -0.000000282 11 6 0.000000042 -0.000000488 -0.000002378 12 6 -0.000000213 -0.000001876 0.000001319 13 6 0.000000086 0.000000522 -0.000000907 14 6 0.000000290 0.000001490 -0.000003802 15 6 -0.000000049 -0.000001354 -0.000001872 16 6 -0.000000016 -0.000000997 -0.000001761 17 6 0.000000283 0.000002617 -0.000000573 18 6 -0.000000097 -0.000001512 -0.000000856 19 6 0.000000040 -0.000000561 -0.000002259 20 6 0.000000345 0.000003132 -0.000001118 21 6 -0.000000358 -0.000002608 0.000003476 22 6 -0.000000289 -0.000003673 -0.000001232 23 6 0.000000208 0.000001514 -0.000001922 24 6 -0.000000053 -0.000000516 -0.000000142 25 6 -0.000000233 0.000000082 0.000005491 26 6 -0.000000240 -0.000001747 0.000000260 27 6 0.000000095 0.000001708 0.000000189 28 6 -0.000000146 -0.000000790 0.000001121 29 6 0.000000046 0.000002694 0.000000686 30 6 -0.000000021 0.000001455 0.000001270 31 6 0.000000570 0.000002572 0.000001680 32 1 -0.000000030 -0.000001740 -0.000003213 33 1 -0.000000255 -0.000001989 0.000001981 34 1 -0.000000335 -0.000003383 0.000000506 35 1 0.000000374 0.000002746 -0.000002999 36 1 0.000000361 0.000002104 -0.000004215 37 1 0.000000311 0.000001059 -0.000005308 38 1 0.000000076 0.000001949 0.000002168 39 1 0.000000368 0.000003859 0.000000047 40 1 -0.000000051 -0.000001813 -0.000002910 41 1 0.000000471 0.000004736 -0.000000887 42 1 -0.000000469 -0.000004033 0.000002617 43 1 -0.000000427 -0.000004992 -0.000001062 44 1 -0.000000158 0.000001232 0.000006773 45 1 -0.000000317 -0.000003469 0.000000049 46 1 0.000000270 0.000002683 -0.000000179 47 1 -0.000000168 -0.000001720 0.000001240 48 1 0.000000398 0.000004461 0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000038 Search for a local minimum. Step number 47 out of a maximum of 270 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 18 19 47 Trust test= 0.00D+00 RLast= 8.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00345 0.00517 0.00536 Eigenvalues --- 0.00761 0.00991 0.01403 0.01454 0.01550 Eigenvalues --- 0.01641 0.01807 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02145 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02354 Eigenvalues --- 0.02423 0.02465 0.02831 0.03357 0.03890 Eigenvalues --- 0.04582 0.04951 0.05177 0.05423 0.05628 Eigenvalues --- 0.05673 0.05878 0.06489 0.06821 0.07000 Eigenvalues --- 0.07675 0.07788 0.08422 0.09253 0.12758 Eigenvalues --- 0.14512 0.15375 0.15833 0.15985 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16007 0.16023 Eigenvalues --- 0.16037 0.16041 0.16164 0.16363 0.17063 Eigenvalues --- 0.17862 0.19106 0.19414 0.20946 0.22025 Eigenvalues --- 0.22472 0.22844 0.23222 0.23389 0.23826 Eigenvalues --- 0.24119 0.24382 0.24834 0.24923 0.24979 Eigenvalues --- 0.25246 0.25444 0.26049 0.26519 0.27217 Eigenvalues --- 0.27561 0.28801 0.29270 0.30421 0.30535 Eigenvalues --- 0.31914 0.32677 0.33173 0.33868 0.34442 Eigenvalues --- 0.34463 0.34554 0.34595 0.34892 0.35273 Eigenvalues --- 0.35338 0.35381 0.35415 0.35513 0.35549 Eigenvalues --- 0.35650 0.35819 0.35840 0.36088 0.36401 Eigenvalues --- 0.36969 0.39629 0.41502 0.42222 0.42339 Eigenvalues --- 0.42854 0.43004 0.44730 0.45218 0.46119 Eigenvalues --- 0.46370 0.46666 0.46921 0.47095 0.47466 Eigenvalues --- 0.47884 0.48335 0.48717 0.50820 0.51373 Eigenvalues --- 0.52212 0.52939 0.54560 0.55307 0.59708 Eigenvalues --- 0.63534 0.65155 1.22142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.03478309D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41433594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87576 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.551066D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521165 4 8 0 -0.807829 0.398000 -1.195071 5 7 0 -2.256602 1.996817 0.866778 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030564 2.790642 -0.215520 8 7 0 -3.938101 3.410174 0.846233 9 7 0 8.794184 0.587673 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439444 -0.163467 -1.786870 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155027 21 6 0 -3.399737 2.371833 1.469606 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172631 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369617 -0.127902 0.707345 29 6 0 5.358773 -0.115617 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150009 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752110 -2.572893 -1.399691 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334178 -1.263878 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186787 -3.168838 42 1 0 -3.783288 1.870618 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189111 4.403493 -0.905459 45 1 0 5.064232 -0.544445 2.339141 46 1 0 3.253507 -0.527634 -1.558583 47 1 0 7.242975 -0.014853 1.340723 48 1 0 5.450785 0.006664 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944735 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557010 5.835125 4.799867 2.196688 9 N 9.349245 12.933277 15.822779 9.619078 11.440158 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431287 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931924 5.057748 6.174812 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791979 27 C 4.985234 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024740 13.530468 7.443889 8.885466 29 C 6.297773 9.529117 12.338023 6.195476 8.249801 30 C 6.763754 10.391498 13.503796 7.325878 9.098863 31 C 8.182476 11.784106 14.765672 8.563698 10.369298 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198957 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559292 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060613 6.605029 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887996 46 H 4.927899 7.580148 10.212191 4.181314 6.528134 47 H 6.756033 10.860235 14.509683 8.450807 9.721801 48 H 7.127419 10.038258 12.483518 6.420732 8.672132 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150716 13.294463 0.000000 10 C 3.259495 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328886 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253953 12.994067 2.566546 17 C 5.484104 3.630543 4.466856 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696826 14.280631 3.858757 20 C 6.819284 4.602874 4.891325 13.600058 3.841600 21 C 6.176887 2.211264 1.325362 12.733711 3.512918 22 C 2.318863 6.444836 7.936646 7.765005 4.747941 23 C 7.395703 5.194957 4.979776 14.531207 4.325187 24 C 2.452673 6.938034 8.890089 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342816 4.069006 26 C 3.742647 7.995564 9.862882 4.835583 6.807048 27 C 2.837416 6.982957 9.105789 4.835988 5.722003 28 C 4.879060 8.940504 10.898914 3.515379 7.935258 29 C 4.221914 8.043582 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069237 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499755 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901214 1.933704 39 H 5.242429 3.559256 4.831638 11.546880 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658166 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603521 4.910078 45 H 4.100908 8.245316 9.945340 5.638851 7.038490 46 H 2.460985 6.382490 8.544513 5.654582 5.007836 47 H 5.844810 9.812809 11.704349 3.497458 8.886342 48 H 4.853800 8.323772 10.556298 3.495656 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131856 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590682 7.325261 8.410628 6.556542 5.515956 30 C 7.549288 8.154105 9.488077 7.656162 6.312958 31 C 8.920727 9.492054 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337562 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547083 6.332712 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060794 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924780 4.114058 4.741388 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199399 4.726597 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933055 36 H 3.348054 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161730 3.951053 5.121206 43 H 7.562486 8.271602 2.221458 8.915673 9.539874 44 H 5.448415 4.657969 8.147847 5.913280 5.173163 45 H 9.206909 9.459473 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105405 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241807 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261162 27 C 8.382004 3.777855 9.803214 1.404061 8.287381 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577006 4.954259 11.044809 2.426735 9.312305 30 C 10.389572 5.209924 12.190054 2.806827 10.223139 31 C 11.663335 6.608854 13.463951 4.230191 11.362455 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777020 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037256 4.135309 35 H 6.311274 4.899289 5.688988 4.866670 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807393 5.254256 42 H 1.081384 6.873340 4.810263 8.373899 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474912 46 H 7.864000 4.051314 8.925875 2.148174 7.685906 47 H 10.907804 5.048991 13.172307 3.409716 11.036819 48 H 10.013956 5.899611 11.226274 3.410420 9.559589 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236433 6.894891 6.474090 7.219178 34 H 6.980385 6.633228 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692286 6.284694 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638532 38 H 6.927972 5.495556 7.831685 6.592100 7.692069 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161030 10.312164 12.409030 11.648302 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276321 8.867380 10.476943 10.115795 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764095 10.700652 9.687232 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740829 4.513134 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465202 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810681 6.567383 6.204398 5.485201 42 H 12.186647 4.674165 3.656044 2.544609 6.692922 43 H 6.607811 5.157017 4.584910 5.189839 5.964425 44 H 11.681129 6.870129 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822083 6.887205 6.744228 46 H 4.593753 5.574948 4.866233 6.221982 3.671387 47 H 2.674453 8.946576 7.720602 9.031734 8.214098 48 H 2.673213 8.048942 7.045418 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157392 6.977090 4.550429 5.269241 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556132 6.652795 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672189 4.714337 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296458 48 H 7.740519 6.970331 6.780021 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171216 2.215395 10.155156 0.000000 46 H 8.520332 8.398047 4.799521 8.139405 4.297821 47 H 13.148048 11.231540 4.669563 11.549699 2.454430 48 H 10.575615 10.628690 6.335642 9.836925 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093958745 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2907 1149. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000296 -0.000004146 -0.000002036 2 9 -0.000000197 -0.000003014 -0.000002107 3 9 0.000000246 0.000001966 -0.000002464 4 8 0.000000152 0.000001950 0.000000728 5 7 -0.000000297 -0.000001564 0.000003023 6 7 -0.000000031 -0.000000250 -0.000001217 7 7 -0.000000079 0.000000142 0.000004256 8 7 -0.000000355 -0.000001705 0.000005149 9 7 0.000000236 0.000003314 0.000002423 10 6 -0.000000046 0.000000032 -0.000000285 11 6 0.000000038 -0.000000483 -0.000002325 12 6 -0.000000209 -0.000001916 0.000001277 13 6 0.000000026 0.000000570 -0.000000822 14 6 0.000000283 0.000001477 -0.000003807 15 6 0.000000002 -0.000001382 -0.000001878 16 6 -0.000000000 -0.000000954 -0.000001725 17 6 0.000000342 0.000002626 -0.000000538 18 6 -0.000000160 -0.000001533 -0.000000853 19 6 0.000000103 -0.000000557 -0.000002237 20 6 0.000000324 0.000003138 -0.000001168 21 6 -0.000000442 -0.000002567 0.000003481 22 6 -0.000000284 -0.000003680 -0.000001187 23 6 0.000000194 0.000001498 -0.000001892 24 6 -0.000000007 -0.000000504 -0.000000134 25 6 -0.000000195 0.000000020 0.000005580 26 6 -0.000000088 -0.000001719 0.000000238 27 6 0.000000159 0.000001735 0.000000101 28 6 -0.000000115 -0.000000762 0.000000847 29 6 0.000000300 0.000002734 0.000000817 30 6 0.000000141 0.000001478 0.000001222 31 6 -0.000000015 0.000002456 0.000001958 32 1 -0.000000033 -0.000001748 -0.000003203 33 1 -0.000000268 -0.000001969 0.000001962 34 1 -0.000000333 -0.000003399 0.000000511 35 1 0.000000369 0.000002741 -0.000002989 36 1 0.000000368 0.000002105 -0.000004212 37 1 0.000000306 0.000001064 -0.000005302 38 1 0.000000114 0.000001919 0.000002161 39 1 0.000000341 0.000003846 0.000000043 40 1 -0.000000057 -0.000001813 -0.000002919 41 1 0.000000465 0.000004737 -0.000000898 42 1 -0.000000475 -0.000004042 0.000002601 43 1 -0.000000426 -0.000004991 -0.000001060 44 1 -0.000000150 0.000001224 0.000006773 45 1 -0.000000328 -0.000003468 0.000000060 46 1 0.000000250 0.000002675 -0.000000187 47 1 -0.000000238 -0.000001730 0.000001220 48 1 0.000000367 0.000004445 0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000029 Search for a local minimum. Step number 48 out of a maximum of 270 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 18 19 48 Trust test= 0.00D+00 RLast= 9.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00341 0.00517 0.00536 Eigenvalues --- 0.00763 0.00991 0.01404 0.01454 0.01552 Eigenvalues --- 0.01642 0.01807 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02144 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02353 Eigenvalues --- 0.02422 0.02465 0.02830 0.03354 0.03891 Eigenvalues --- 0.04588 0.04952 0.05179 0.05429 0.05628 Eigenvalues --- 0.05673 0.05880 0.06495 0.06827 0.06997 Eigenvalues --- 0.07672 0.07801 0.08425 0.09251 0.12756 Eigenvalues --- 0.14509 0.15374 0.15827 0.15985 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16007 0.16022 Eigenvalues --- 0.16038 0.16042 0.16167 0.16352 0.17062 Eigenvalues --- 0.17860 0.19101 0.19420 0.20946 0.22024 Eigenvalues --- 0.22471 0.22838 0.23254 0.23402 0.23830 Eigenvalues --- 0.24111 0.24383 0.24836 0.24924 0.24974 Eigenvalues --- 0.25250 0.25448 0.26050 0.26527 0.27228 Eigenvalues --- 0.27563 0.28867 0.29297 0.30428 0.30528 Eigenvalues --- 0.31913 0.32674 0.33174 0.33858 0.34443 Eigenvalues --- 0.34463 0.34553 0.34592 0.34893 0.35275 Eigenvalues --- 0.35338 0.35380 0.35415 0.35512 0.35549 Eigenvalues --- 0.35650 0.35820 0.35840 0.36089 0.36403 Eigenvalues --- 0.36968 0.39570 0.41508 0.42210 0.42314 Eigenvalues --- 0.42813 0.43034 0.44770 0.45212 0.46131 Eigenvalues --- 0.46391 0.46666 0.46920 0.47095 0.47469 Eigenvalues --- 0.47885 0.48364 0.48738 0.50839 0.51371 Eigenvalues --- 0.52236 0.52937 0.54552 0.55303 0.59716 Eigenvalues --- 0.63512 0.65103 1.22131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.71571880D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41349348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.233316D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561514 -1.046526 1.719352 3 9 0 -6.948024 -0.992606 -1.521167 4 8 0 -0.807828 0.398004 -1.195069 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790641 -0.215519 8 7 0 -3.938107 3.410170 0.846234 9 7 0 8.794185 0.587667 -1.735465 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271899 -1.034652 0.121892 20 6 0 -4.766163 -0.362332 -2.155028 21 6 0 -3.399741 2.371831 1.469608 22 6 0 2.418074 -1.093436 2.365071 23 6 0 -5.660647 -0.795963 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369618 -0.127902 0.707345 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336498 -1.260560 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199251 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965654 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381903 -0.694752 38 1 0 -1.067579 1.334181 -1.263876 39 1 0 -2.718144 0.170981 -2.524827 40 1 0 -5.976010 -1.369682 0.873115 41 1 0 -5.106334 -0.186786 -3.168839 42 1 0 -3.783291 1.870614 2.347710 43 1 0 3.092247 -1.057007 3.208927 44 1 0 -3.189119 4.403490 -0.905458 45 1 0 5.064232 -0.544441 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340723 48 1 0 5.450787 0.006657 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419299 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805656 4.561949 6.340271 2.859952 1.361111 8 N 6.986592 4.557006 5.835120 4.799866 2.196688 9 N 9.349244 12.933277 15.822779 9.619078 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116496 6.372270 2.818195 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617775 3.614998 2.755154 3.620467 18 C 2.543079 6.291349 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764392 3.431284 5.731883 4.208860 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679158 11.131250 5.174391 6.776111 25 C 6.931924 5.057744 6.174807 4.064953 2.089880 26 C 4.687851 8.733811 12.415659 6.486654 7.791982 27 C 4.985235 8.162060 11.110502 5.012884 7.061426 28 C 6.062761 10.024740 13.530468 7.443889 8.885470 29 C 6.297773 9.529118 12.338023 6.195478 8.249807 30 C 6.763753 10.391498 13.503796 7.325878 9.098868 31 C 8.182476 11.784106 14.765672 8.563698 10.369304 32 H 2.792872 2.385043 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329279 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401415 42 H 5.637767 2.992278 5.760362 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059936 6.589516 44 H 7.884546 6.060609 6.605021 4.668869 3.130892 45 H 4.405095 8.662548 12.625258 6.918088 7.887997 46 H 4.927899 7.580148 10.212192 4.181317 6.528140 47 H 6.756032 10.860236 14.509682 8.450806 9.721804 48 H 7.127419 10.038259 12.483519 6.420735 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620500 11.150723 13.294471 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431635 3.608394 10.608034 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976520 5.407380 6.876422 10.042854 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539492 16 C 5.548803 4.138995 4.253948 12.994067 2.566546 17 C 5.484104 3.630539 4.466853 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025230 4.696820 14.280631 3.858757 20 C 6.819284 4.602869 4.891321 13.600058 3.841600 21 C 6.176889 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444838 7.936648 7.765004 4.747941 23 C 7.395703 5.194953 4.979770 14.531207 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567372 25 C 6.593858 1.327926 1.355638 12.342824 4.069004 26 C 3.742647 7.995568 9.862886 4.835583 6.807049 27 C 2.837416 6.982964 9.105795 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515378 7.935259 29 C 4.221915 8.043590 10.216129 3.514539 7.022453 30 C 5.079070 8.969639 11.069243 2.592850 8.037408 31 C 6.469227 10.142982 12.272902 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656094 2.161797 34 H 4.066326 3.309063 3.924198 11.200569 2.202360 35 H 2.751996 5.345815 7.080531 9.272647 2.816348 36 H 4.023612 5.499753 6.754242 11.014818 2.759721 37 H 3.183610 6.416945 7.837747 10.016602 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242429 3.559253 4.831636 11.546880 2.716102 40 H 7.614825 5.836088 5.196226 15.125957 4.720012 41 H 7.550368 5.200721 5.515764 13.995670 4.713456 42 H 6.480140 3.238615 2.156069 13.285751 3.897740 43 H 3.361917 7.264605 8.658168 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245318 9.945343 5.638850 7.038490 46 H 2.460985 6.382498 8.544520 5.654582 5.007839 47 H 5.844810 9.812813 11.704354 3.497457 8.886342 48 H 4.853801 8.323781 10.556307 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455984 4.380389 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406103 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972251 29 C 6.590683 7.325265 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222189 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629370 6.493617 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234620 7.034388 45 H 6.337563 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547088 6.332713 4.472201 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836955 8.700505 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127221 6.924783 4.114054 4.741386 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567083 4.128328 7.414530 5.156519 4.759794 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803014 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201660 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966874 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853456 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307956 4.620656 7.161732 3.951050 5.121204 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657964 8.147850 5.913274 5.173157 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895484 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218700 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803214 1.404061 8.287388 28 C 10.112867 4.392608 12.197013 2.426395 10.192231 29 C 9.577013 4.954259 11.044809 2.426735 9.312313 30 C 10.389578 5.209923 12.190054 2.806827 10.223147 31 C 11.663341 6.608854 13.463950 4.230191 11.362463 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772146 3.893295 34 H 2.650069 4.434961 5.188847 6.037258 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949608 5.809703 4.298699 6.363653 6.447133 37 H 6.865301 4.714257 5.933462 5.295563 7.529805 38 H 3.740003 5.586802 5.063545 5.680810 3.226426 39 H 4.611271 7.203512 3.373359 7.386066 4.187784 40 H 4.581690 8.530118 2.162898 10.014566 5.867299 41 H 5.565444 9.384183 2.144949 9.807393 5.254251 42 H 1.081384 6.873342 4.810261 8.373902 3.149074 43 H 7.545069 1.080708 9.798832 2.938034 8.440603 44 H 3.132561 8.506067 5.763919 8.849475 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474915 46 H 7.864006 4.051315 8.925876 2.148174 7.685914 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013964 5.899611 11.226274 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747129 5.236438 6.894895 6.474096 7.219183 34 H 6.980386 6.633231 8.245192 7.952946 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374733 7.590538 6.620417 7.638531 38 H 6.927973 5.495559 7.831685 6.592104 7.692071 39 H 8.742163 7.056902 9.650060 8.146684 9.392401 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276323 8.867385 10.476947 10.115801 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868009 8.764102 10.700658 9.687242 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030807 2.561801 3.493656 3.465204 39 H 10.550870 4.311734 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138549 4.707838 6.437701 41 H 13.013052 5.810682 6.567382 6.204398 5.485200 42 H 12.186652 4.674163 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866239 6.221986 3.671386 47 H 2.674453 8.946576 7.720605 9.031735 8.214098 48 H 2.673213 8.048941 7.045424 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118973 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977088 4.550428 5.269241 4.181144 43 H 6.856023 5.696150 6.559566 8.254970 9.369476 44 H 7.139969 8.291924 3.748339 4.556128 6.652789 45 H 8.034674 6.818796 7.355954 9.205182 11.167686 46 H 5.409669 4.672185 4.714342 6.089525 9.581556 47 H 9.744998 8.545771 8.813010 10.686482 13.296459 48 H 7.740518 6.970328 6.780026 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465275 4.165525 9.284436 0.000000 45 H 11.571784 9.171217 2.215395 10.155159 0.000000 46 H 8.520332 8.398053 4.799521 8.139413 4.297821 47 H 13.148048 11.231543 4.669563 11.549704 2.454430 48 H 10.575616 10.628696 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095606897 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1349 250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000306 -0.000004151 -0.000002024 2 9 -0.000000225 -0.000003013 -0.000002033 3 9 0.000000275 0.000001973 -0.000002453 4 8 0.000000148 0.000001735 0.000000667 5 7 -0.000000274 -0.000001575 0.000003135 6 7 0.000000023 -0.000000255 -0.000001203 7 7 -0.000000194 0.000000242 0.000004408 8 7 -0.000000338 -0.000001657 0.000005075 9 7 0.000000186 0.000003312 0.000002451 10 6 0.000000031 0.000000034 -0.000000274 11 6 0.000000037 -0.000000483 -0.000002375 12 6 -0.000000204 -0.000001884 0.000001323 13 6 0.000000083 0.000000527 -0.000000920 14 6 0.000000290 0.000001485 -0.000003803 15 6 -0.000000043 -0.000001354 -0.000001889 16 6 -0.000000016 -0.000001004 -0.000001724 17 6 0.000000290 0.000002617 -0.000000573 18 6 -0.000000106 -0.000001513 -0.000000858 19 6 0.000000040 -0.000000560 -0.000002268 20 6 0.000000334 0.000003133 -0.000001126 21 6 -0.000000372 -0.000002582 0.000003458 22 6 -0.000000291 -0.000003676 -0.000001226 23 6 0.000000217 0.000001514 -0.000001919 24 6 -0.000000034 -0.000000512 -0.000000138 25 6 -0.000000228 0.000000087 0.000005488 26 6 -0.000000191 -0.000001737 0.000000260 27 6 0.000000128 0.000001719 0.000000147 28 6 -0.000000129 -0.000000772 0.000000994 29 6 0.000000163 0.000002709 0.000000750 30 6 0.000000054 0.000001473 0.000001232 31 6 0.000000302 0.000002510 0.000001799 32 1 -0.000000030 -0.000001738 -0.000003212 33 1 -0.000000256 -0.000001992 0.000001980 34 1 -0.000000336 -0.000003378 0.000000511 35 1 0.000000375 0.000002747 -0.000003000 36 1 0.000000361 0.000002104 -0.000004216 37 1 0.000000310 0.000001059 -0.000005308 38 1 0.000000075 0.000001940 0.000002169 39 1 0.000000360 0.000003859 0.000000044 40 1 -0.000000056 -0.000001814 -0.000002913 41 1 0.000000473 0.000004735 -0.000000881 42 1 -0.000000468 -0.000004040 0.000002622 43 1 -0.000000422 -0.000004992 -0.000001061 44 1 -0.000000158 0.000001227 0.000006777 45 1 -0.000000327 -0.000003471 0.000000059 46 1 0.000000260 0.000002681 -0.000000180 47 1 -0.000000194 -0.000001725 0.000001237 48 1 0.000000382 0.000004454 0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000024 Search for a local minimum. Step number 49 out of a maximum of 270 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 18 19 49 Trust test= 0.00D+00 RLast= 7.55D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00344 0.00517 0.00537 Eigenvalues --- 0.00761 0.00991 0.01404 0.01454 0.01550 Eigenvalues --- 0.01641 0.01807 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02144 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02352 Eigenvalues --- 0.02419 0.02465 0.02832 0.03356 0.03890 Eigenvalues --- 0.04587 0.04951 0.05180 0.05425 0.05628 Eigenvalues --- 0.05672 0.05878 0.06494 0.06830 0.07000 Eigenvalues --- 0.07680 0.07794 0.08422 0.09253 0.12757 Eigenvalues --- 0.14507 0.15372 0.15827 0.15985 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16007 0.16022 Eigenvalues --- 0.16038 0.16042 0.16166 0.16354 0.17065 Eigenvalues --- 0.17871 0.19098 0.19415 0.20951 0.22026 Eigenvalues --- 0.22472 0.22846 0.23220 0.23394 0.23825 Eigenvalues --- 0.24114 0.24383 0.24840 0.24920 0.24974 Eigenvalues --- 0.25250 0.25452 0.26048 0.26531 0.27239 Eigenvalues --- 0.27570 0.28835 0.29291 0.30423 0.30561 Eigenvalues --- 0.31915 0.32682 0.33175 0.33849 0.34445 Eigenvalues --- 0.34463 0.34553 0.34593 0.34894 0.35272 Eigenvalues --- 0.35340 0.35380 0.35415 0.35514 0.35549 Eigenvalues --- 0.35650 0.35819 0.35839 0.36087 0.36396 Eigenvalues --- 0.36964 0.39663 0.41506 0.42244 0.42331 Eigenvalues --- 0.42800 0.43014 0.44780 0.45207 0.46125 Eigenvalues --- 0.46372 0.46668 0.46922 0.47095 0.47470 Eigenvalues --- 0.47888 0.48353 0.48740 0.50848 0.51374 Eigenvalues --- 0.52227 0.52938 0.54554 0.55309 0.59745 Eigenvalues --- 0.63518 0.65195 1.22136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.23181110D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41401247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00486 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13274 -0.00000 0.00000 0.00000 0.00000 3.13274 D87 -3.13312 -0.00000 0.00000 -0.00000 -0.00000 -3.13312 D88 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D90 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D91 -0.01158 0.00000 0.00000 0.00000 0.00000 -0.01158 D92 3.12961 0.00000 0.00000 0.00000 0.00000 3.12961 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D102 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.166156D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521166 4 8 0 -0.807829 0.398000 -1.195071 5 7 0 -2.256602 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030565 2.790642 -0.215520 8 7 0 -3.938102 3.410174 0.846233 9 7 0 8.794184 0.587672 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155028 21 6 0 -3.399737 2.371833 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188321 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068348 3.618020 -0.172631 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369616 -0.127902 0.707345 29 6 0 5.358773 -0.115618 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150009 1.199249 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752110 -2.572893 -1.399691 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334178 -1.263878 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106335 -0.186787 -3.168838 42 1 0 -3.783288 1.870617 2.347709 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189112 4.403493 -0.905458 45 1 0 5.064231 -0.544444 2.339141 46 1 0 3.253507 -0.527635 -1.558584 47 1 0 7.242975 -0.014852 1.340723 48 1 0 5.450786 0.006663 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557009 5.835125 4.799867 2.196688 9 N 9.349245 12.933277 15.822780 9.619078 11.440159 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931924 5.057747 6.174812 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791978 27 C 4.985235 8.162060 11.110502 5.012883 7.061421 28 C 6.062761 10.024740 13.530468 7.443889 8.885466 29 C 6.297773 9.529118 12.338024 6.195477 8.249802 30 C 6.763754 10.391498 13.503796 7.325878 9.098863 31 C 8.182476 11.784106 14.765672 8.563698 10.369299 32 H 2.792872 2.385045 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198958 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589514 44 H 7.884547 6.060612 6.605028 4.668871 3.130892 45 H 4.405095 8.662547 12.625258 6.918089 7.887995 46 H 4.927899 7.580148 10.212192 4.181315 6.528135 47 H 6.756032 10.860235 14.509683 8.450807 9.721800 48 H 7.127419 10.038258 12.483519 6.420733 8.672133 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150717 13.294464 0.000000 10 C 3.259495 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477510 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328886 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253952 12.994067 2.566546 17 C 5.484103 3.630543 4.466856 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025234 4.696825 14.280631 3.858757 20 C 6.819284 4.602874 4.891326 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733712 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194957 4.979775 14.531207 4.325187 24 C 2.452673 6.938034 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342817 4.069006 26 C 3.742647 7.995564 9.862882 4.835583 6.807048 27 C 2.837416 6.982958 9.105790 4.835988 5.722003 28 C 4.879060 8.940505 10.898914 3.515379 7.935258 29 C 4.221914 8.043583 10.216122 3.514539 7.022452 30 C 5.079070 8.969633 11.069237 2.592850 8.037407 31 C 6.469227 10.142976 12.272895 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656090 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080533 9.272648 2.816348 36 H 4.023613 5.499755 6.754245 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901214 1.933704 39 H 5.242429 3.559256 4.831639 11.546880 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515768 13.995670 4.713456 42 H 6.480138 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658166 7.724252 5.755644 44 H 7.321688 2.102269 2.148509 12.603523 4.910078 45 H 4.100908 8.245315 9.945339 5.638850 7.038490 46 H 2.460985 6.382491 8.544514 5.654582 5.007837 47 H 5.844810 9.812809 11.704349 3.497457 8.886342 48 H 4.853801 8.323773 10.556300 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045389 7.131857 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590683 7.325261 8.410629 6.556542 5.515956 30 C 7.549288 8.154105 9.488078 7.656162 6.312958 31 C 8.920727 9.492054 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708857 6.203398 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337562 6.752521 8.532618 6.954120 4.842866 46 H 4.582059 5.547084 6.332713 4.472202 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924780 4.114058 4.741388 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156524 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199400 4.726597 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933054 36 H 3.348055 2.966873 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161730 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915673 9.539874 44 H 5.448414 4.657969 8.147847 5.913280 5.173163 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028240 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241808 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261162 27 C 8.382004 3.777855 9.803214 1.404061 8.287382 28 C 10.112862 4.392608 12.197013 2.426395 10.192226 29 C 9.577007 4.954259 11.044809 2.426735 9.312306 30 C 10.389573 5.209923 12.190054 2.806827 10.223140 31 C 11.663336 6.608854 13.463951 4.230191 11.362456 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777020 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037255 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504415 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187788 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807393 5.254256 42 H 1.081384 6.873340 4.810264 8.373899 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506065 5.763926 8.849471 1.081012 45 H 8.994416 2.702632 11.292886 2.164335 9.474912 46 H 7.864001 4.051314 8.925875 2.148174 7.685907 47 H 10.907804 5.048991 13.172307 3.409716 11.036819 48 H 10.013957 5.899611 11.226274 3.410420 9.559591 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236433 6.894891 6.474091 7.219178 34 H 6.980385 6.633228 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985017 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638532 38 H 6.927972 5.495557 7.831685 6.592101 7.692070 39 H 8.742163 7.056901 9.650061 8.146684 9.392401 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276320 8.867381 10.476943 10.115796 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764096 10.700653 9.687234 10.624395 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513134 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567383 6.204398 5.485201 42 H 12.186647 4.674165 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681130 6.870129 4.781375 5.187313 7.118404 45 H 4.579987 6.829765 5.822082 6.887204 6.744228 46 H 4.593753 5.574948 4.866234 6.221982 3.671387 47 H 2.674453 8.946576 7.720602 9.031733 8.214098 48 H 2.673213 8.048942 7.045419 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556133 6.652794 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672188 4.714338 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686482 13.296458 48 H 7.740519 6.970330 6.780022 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171215 2.215395 10.155155 0.000000 46 H 8.520332 8.398048 4.799521 8.139406 4.297821 47 H 13.148048 11.231539 4.669563 11.549699 2.454430 48 H 10.575616 10.628691 6.335642 9.836927 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094021716 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2050 113. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000274 -0.000004144 -0.000002016 2 9 -0.000000200 -0.000003005 -0.000002132 3 9 0.000000279 0.000001972 -0.000002456 4 8 0.000000148 0.000001945 0.000000710 5 7 -0.000000349 -0.000001517 0.000003020 6 7 -0.000000129 -0.000000277 -0.000001202 7 7 -0.000000034 0.000000174 0.000004201 8 7 -0.000000394 -0.000001805 0.000005282 9 7 0.000000245 0.000003312 0.000002418 10 6 -0.000000018 0.000000023 -0.000000270 11 6 0.000000050 -0.000000484 -0.000002323 12 6 -0.000000186 -0.000001954 0.000001286 13 6 0.000000034 0.000000573 -0.000000803 14 6 0.000000288 0.000001490 -0.000003804 15 6 0.000000076 -0.000001350 -0.000001965 16 6 -0.000000031 -0.000000974 -0.000001680 17 6 0.000000346 0.000002635 -0.000000565 18 6 -0.000000204 -0.000001543 -0.000000815 19 6 0.000000120 -0.000000550 -0.000002262 20 6 0.000000306 0.000003135 -0.000001169 21 6 -0.000000519 -0.000002502 0.000003494 22 6 -0.000000271 -0.000003680 -0.000001161 23 6 0.000000158 0.000001485 -0.000001869 24 6 0.000000028 -0.000000496 -0.000000152 25 6 -0.000000101 -0.000000028 0.000005535 26 6 -0.000000054 -0.000001708 0.000000247 27 6 0.000000117 0.000001723 0.000000094 28 6 -0.000000137 -0.000000766 0.000000880 29 6 0.000000252 0.000002722 0.000000788 30 6 0.000000175 0.000001481 0.000001273 31 6 0.000000027 0.000002469 0.000001931 32 1 -0.000000040 -0.000001751 -0.000003199 33 1 -0.000000272 -0.000001966 0.000001962 34 1 -0.000000337 -0.000003398 0.000000509 35 1 0.000000365 0.000002737 -0.000002984 36 1 0.000000365 0.000002104 -0.000004214 37 1 0.000000305 0.000001064 -0.000005302 38 1 0.000000116 0.000001919 0.000002168 39 1 0.000000347 0.000003849 0.000000038 40 1 -0.000000053 -0.000001813 -0.000002924 41 1 0.000000466 0.000004739 -0.000000905 42 1 -0.000000458 -0.000004026 0.000002577 43 1 -0.000000433 -0.000004992 -0.000001074 44 1 -0.000000160 0.000001252 0.000006750 45 1 -0.000000337 -0.000003469 0.000000057 46 1 0.000000254 0.000002676 -0.000000179 47 1 -0.000000242 -0.000001731 0.000001215 48 1 0.000000369 0.000004448 0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000035 Search for a local minimum. Step number 50 out of a maximum of 270 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 18 19 50 Trust test= 0.00D+00 RLast= 6.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00212 0.00339 0.00518 0.00536 Eigenvalues --- 0.00761 0.00991 0.01404 0.01454 0.01552 Eigenvalues --- 0.01642 0.01808 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02144 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02349 Eigenvalues --- 0.02418 0.02465 0.02831 0.03356 0.03891 Eigenvalues --- 0.04592 0.04952 0.05182 0.05431 0.05628 Eigenvalues --- 0.05672 0.05880 0.06501 0.06835 0.06998 Eigenvalues --- 0.07676 0.07805 0.08423 0.09251 0.12754 Eigenvalues --- 0.14501 0.15372 0.15821 0.15984 0.16000 Eigenvalues --- 0.16002 0.16006 0.16006 0.16007 0.16024 Eigenvalues --- 0.16038 0.16042 0.16168 0.16343 0.17063 Eigenvalues --- 0.17867 0.19092 0.19422 0.20947 0.22026 Eigenvalues --- 0.22470 0.22843 0.23250 0.23405 0.23833 Eigenvalues --- 0.24105 0.24383 0.24839 0.24920 0.24969 Eigenvalues --- 0.25254 0.25453 0.26047 0.26539 0.27251 Eigenvalues --- 0.27577 0.28899 0.29321 0.30428 0.30550 Eigenvalues --- 0.31910 0.32680 0.33178 0.33842 0.34446 Eigenvalues --- 0.34464 0.34554 0.34592 0.34895 0.35274 Eigenvalues --- 0.35340 0.35378 0.35414 0.35512 0.35549 Eigenvalues --- 0.35651 0.35820 0.35836 0.36088 0.36401 Eigenvalues --- 0.36961 0.39619 0.41509 0.42217 0.42308 Eigenvalues --- 0.42761 0.43050 0.44802 0.45200 0.46138 Eigenvalues --- 0.46392 0.46669 0.46921 0.47095 0.47468 Eigenvalues --- 0.47880 0.48377 0.48769 0.50873 0.51397 Eigenvalues --- 0.52236 0.52936 0.54523 0.55284 0.59787 Eigenvalues --- 0.63523 0.65107 1.22106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.79480334D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41239489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86458 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 -0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 -0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 0.00000 0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 -0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 0.00000 0.00000 0.00000 0.00000 2.01545 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 -0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A72 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 -0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 D11 1.04825 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0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.496402D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456139 2.590352 2 9 0 -3.561515 -1.046527 1.719351 3 9 0 -6.948023 -0.992606 -1.521170 4 8 0 -0.807828 0.398006 -1.195067 5 7 0 -2.256608 1.996816 0.866783 6 7 0 1.600754 -1.023361 0.196154 7 7 0 -2.030571 2.790642 -0.215515 8 7 0 -3.938111 3.410167 0.846237 9 7 0 8.794188 0.587660 -1.735466 10 6 0 -1.523821 -0.145860 -0.106062 11 6 0 -0.842257 -1.501086 0.250384 12 6 0 -1.427891 0.829458 1.089622 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760024 -2.410830 -0.970605 15 6 0 0.517309 -1.309247 0.857958 16 6 0 -3.939311 -0.823866 0.435116 17 6 0 -3.439442 -0.163463 -1.786871 18 6 0 2.690140 -0.895104 1.030172 19 6 0 -5.271899 -1.034653 0.121889 20 6 0 -4.766161 -0.362330 -2.155030 21 6 0 -3.399744 2.371828 1.469611 22 6 0 2.418075 -1.093433 2.365071 23 6 0 -5.660646 -0.795963 -1.188324 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068358 3.618017 -0.172626 26 6 0 5.138296 -0.426757 1.262580 27 6 0 4.131805 -0.414490 -0.932557 28 6 0 6.369617 -0.127898 0.707344 29 6 0 5.358777 -0.115631 -1.500270 30 6 0 6.490896 0.030165 -0.683365 31 6 0 7.755401 0.336493 -1.260562 32 1 0 -1.480975 -1.970044 1.007378 33 1 0 -0.387938 1.150012 1.199253 34 1 0 -1.754784 0.369081 2.022760 35 1 0 -0.119991 -1.965651 -1.733771 36 1 0 -1.752109 -2.572890 -1.399691 37 1 0 -0.343195 -3.381900 -0.694754 38 1 0 -1.067579 1.334184 -1.263873 39 1 0 -2.718142 0.170984 -2.524826 40 1 0 -5.976010 -1.369684 0.873112 41 1 0 -5.106332 -0.186784 -3.168840 42 1 0 -3.783294 1.870609 2.347712 43 1 0 3.092248 -1.057004 3.208927 44 1 0 -3.189124 4.403490 -0.905452 45 1 0 5.064230 -0.544429 2.339142 46 1 0 3.253511 -0.527650 -1.558586 47 1 0 7.242974 -0.014842 1.340723 48 1 0 5.450791 0.006642 -2.574350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497901 4.261843 6.304136 0.000000 5 N 4.899453 3.419297 6.053787 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123627 4.944740 7 N 5.805654 4.561948 6.340271 2.859953 1.361111 8 N 6.986591 4.557003 5.835118 4.799866 2.196688 9 N 9.349244 12.933279 15.822779 9.619080 11.440170 10 C 3.769847 2.880196 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503010 2.910022 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835614 14 C 3.988474 4.116496 6.372269 2.818196 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203377 3.617775 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732383 19 C 6.532764 2.340393 2.347510 4.869786 4.340121 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764391 3.431281 5.731882 4.208860 1.345658 22 C 1.710383 6.014537 10.140849 5.030450 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679160 11.131250 5.174391 6.776114 25 C 6.931922 5.057742 6.174805 4.064953 2.089880 26 C 4.687851 8.733812 12.415658 6.486653 7.791981 27 C 4.985235 8.162062 11.110503 5.012887 7.061433 28 C 6.062761 10.024741 13.530467 7.443888 8.885471 29 C 6.297773 9.529120 12.338024 6.195481 8.249815 30 C 6.763753 10.391500 13.503796 7.325880 9.098873 31 C 8.182476 11.784108 14.765672 8.563700 10.369309 32 H 2.792873 2.385044 6.102258 3.303264 4.044422 33 H 3.170044 3.894468 7.417967 2.544521 2.078350 34 H 3.160221 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961142 6.900293 2.519960 5.198957 36 H 4.846393 3.915629 5.432271 3.124062 5.125781 37 H 3.965045 4.651823 7.072159 3.841079 5.918626 38 H 5.097817 4.559290 6.329279 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338611 3.879393 40 H 6.953780 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599229 4.766015 5.401416 42 H 5.637765 2.992275 5.760361 4.855227 2.130692 43 H 2.443917 6.818468 11.098874 6.059935 6.589515 44 H 7.884544 6.060607 6.605020 4.668870 3.130892 45 H 4.405094 8.662547 12.625256 6.918084 7.887993 46 H 4.927899 7.580151 10.212193 4.181323 6.528151 47 H 6.756032 10.860236 14.509681 8.450804 9.721803 48 H 7.127419 10.038262 12.483520 6.420740 8.672150 6 7 8 9 10 6 N 0.000000 7 N 5.282293 0.000000 8 N 7.124452 2.269326 0.000000 9 N 7.620501 11.150730 13.294479 0.000000 10 C 3.259496 2.981916 4.402386 10.471596 0.000000 11 C 2.489872 4.477508 5.836074 10.058207 1.558275 12 C 3.661136 2.431636 3.608393 10.608038 1.545998 13 C 4.680477 3.328882 4.134685 11.886328 1.529507 14 C 2.976519 5.407380 6.876421 10.042853 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548804 4.138995 4.253946 12.994069 2.566546 17 C 5.484103 3.630539 4.466852 12.256775 2.548535 18 C 1.377969 6.117318 7.905878 6.863435 4.428303 19 C 6.873063 5.025230 4.696818 14.280632 3.858756 20 C 6.819284 4.602869 4.891320 13.600058 3.841600 21 C 6.176891 2.211264 1.325361 12.733724 3.512917 22 C 2.318863 6.444837 7.936648 7.765004 4.747941 23 C 7.395702 5.194953 4.979768 14.531207 4.325187 24 C 2.452673 6.938041 8.890097 5.399677 5.567373 25 C 6.593860 1.327926 1.355638 12.342832 4.069004 26 C 3.742647 7.995567 9.862886 4.835583 6.807048 27 C 2.837416 6.982973 9.105804 4.835988 5.722007 28 C 4.879060 8.940510 10.898921 3.515379 7.935259 29 C 4.221915 8.043599 10.216138 3.514539 7.022456 30 C 5.079070 8.969644 11.069250 2.592850 8.037410 31 C 6.469227 10.142989 12.272909 1.169486 9.363199 32 H 3.324357 4.945873 5.916938 10.938191 2.137576 33 H 3.112018 2.718728 4.223346 9.656099 2.161797 34 H 4.066327 3.309063 3.924198 11.200573 2.202360 35 H 2.751995 5.345816 7.080531 9.272646 2.816348 36 H 4.023612 5.499754 6.754241 11.014817 2.759721 37 H 3.183608 6.416946 7.837746 10.016599 3.494623 38 H 3.848337 2.036585 4.123376 9.901220 1.933704 39 H 5.242428 3.559253 4.831636 11.546881 2.716102 40 H 7.614825 5.836087 5.196223 15.125958 4.720012 41 H 7.550368 5.200721 5.515763 13.995670 4.713456 42 H 6.480142 3.238615 2.156069 13.285757 3.897739 43 H 3.361917 7.264604 8.658168 7.724251 5.755644 44 H 7.321692 2.102269 2.148509 12.603540 4.910076 45 H 4.100908 8.245313 9.945338 5.638850 7.038488 46 H 2.460985 6.382510 8.544532 5.654582 5.007844 47 H 5.844810 9.812812 11.704353 3.497457 8.886341 48 H 4.853801 8.323794 10.556320 3.495656 7.400062 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821305 4.502872 17 C 3.561602 3.647799 1.396624 3.591132 4.895286 18 C 3.667849 4.464956 5.896765 4.266633 2.218641 19 C 4.455984 4.380390 2.452258 4.841944 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798615 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164426 6.528235 24 C 4.932408 5.641176 7.049923 5.295415 3.580009 25 C 5.598184 3.472817 4.017820 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045398 7.131859 5.283636 4.131721 28 C 7.355650 7.865355 9.434778 7.671967 5.972251 29 C 6.590683 7.325271 8.410631 6.556539 5.515956 30 C 7.549288 8.154111 9.488079 7.656160 6.312958 31 C 8.920727 9.492061 10.793569 8.952335 7.719233 32 H 1.095866 2.801212 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186446 2.642709 34 H 2.733412 1.090666 2.894076 4.204483 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222189 2.433826 2.692326 3.769048 3.741893 39 H 3.743869 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056529 3.427958 5.629369 6.493618 41 H 5.621461 5.718232 3.426277 5.354346 7.007165 42 H 4.941336 2.866131 3.708854 6.203395 5.552120 43 H 4.942723 5.336839 7.144104 5.843058 3.495853 44 H 6.458154 4.456003 4.813001 7.234620 7.034389 45 H 6.337562 6.752519 8.532617 6.954122 4.842866 46 H 4.582060 5.547096 6.332717 4.472197 3.733281 47 H 8.292691 8.715492 10.397216 8.667812 6.866085 48 H 7.060795 7.836963 8.700508 6.854954 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402024 4.127220 6.924784 4.114053 4.741385 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287583 9.147617 25 C 4.567081 4.128327 7.414532 5.156517 4.759793 26 C 9.123889 9.107474 2.503364 10.490133 10.477714 27 C 8.196404 7.623428 2.482276 9.482938 8.981702 28 C 10.335980 10.121266 3.772450 11.691444 11.500161 29 C 9.523747 8.803016 3.759300 10.792927 10.149086 30 C 10.524713 9.993339 4.270606 11.838311 11.359630 31 C 11.873838 11.218354 5.693958 13.172006 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466971 3.699413 5.457706 5.719024 34 H 2.952270 4.199400 4.726599 4.237202 5.201661 35 H 4.538166 3.777494 4.084395 5.554493 4.933052 36 H 3.348052 2.966873 5.334114 4.131622 3.813348 37 H 4.555458 4.597587 4.284932 5.519837 5.550931 38 H 3.973737 2.853455 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307954 4.620656 7.161734 3.951048 5.121204 43 H 7.562487 8.271601 2.221458 8.915675 9.539874 44 H 5.448408 4.657963 8.147852 5.913272 5.173155 45 H 9.206908 9.459470 2.733620 10.582632 10.810520 46 H 7.469892 6.706741 2.674711 8.704233 8.043521 47 H 11.248029 11.131844 4.647537 12.615373 12.512409 48 H 9.895486 8.926663 4.628922 11.105408 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712875 8.830676 0.000000 24 C 8.028246 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218699 8.241815 0.000000 26 C 8.987384 3.009908 11.079729 1.404592 9.261165 27 C 8.382017 3.777855 9.803215 1.404061 8.287397 28 C 10.112868 4.392608 12.197012 2.426395 10.192232 29 C 9.577021 4.954259 11.044810 2.426735 9.312323 30 C 10.389583 5.209923 12.190055 2.806827 10.223153 31 C 11.663348 6.608853 13.463951 4.230191 11.362471 32 H 4.769400 4.220707 4.865102 5.680621 5.927783 33 H 3.261426 3.777021 6.106455 4.772149 3.893295 34 H 2.650069 4.434960 5.188848 6.037259 4.135309 35 H 6.311272 4.899290 5.688984 4.866670 6.504413 36 H 5.949607 5.809704 4.298698 6.363653 6.447133 37 H 6.865300 4.714257 5.933462 5.295561 7.529805 38 H 3.740004 5.586801 5.063545 5.680811 3.226426 39 H 4.611271 7.203511 3.373359 7.386065 4.187784 40 H 4.581688 8.530118 2.162898 10.014567 5.867297 41 H 5.565443 9.384183 2.144949 9.807392 5.254250 42 H 1.081384 6.873341 4.810260 8.373905 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440603 44 H 3.132561 8.506066 5.763918 8.849479 1.081012 45 H 8.994415 2.702632 11.292885 2.164335 9.474910 46 H 7.864017 4.051315 8.925877 2.148174 7.685927 47 H 10.907807 5.048990 13.172306 3.409716 11.036823 48 H 10.013975 5.899611 11.226276 3.410420 9.559613 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801590 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236446 6.894896 6.474103 7.219187 34 H 6.980386 6.633235 8.245193 7.952951 8.684999 35 H 6.244669 4.596282 7.172962 5.787399 6.985016 36 H 7.692286 6.284692 8.739567 7.524157 8.673877 37 H 6.527693 5.374728 7.590538 6.620412 7.638528 38 H 6.927971 5.495565 7.831684 6.592109 7.692074 39 H 8.742161 7.056903 9.650059 8.146686 9.392401 40 H 11.161031 10.312166 12.409030 11.648304 12.641437 41 H 11.164564 9.507681 12.113038 10.597533 11.862561 42 H 9.276323 8.867391 10.476948 10.115808 10.868929 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764112 10.700660 9.687253 10.624409 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545552 3.311540 0.000000 34 H 10.061057 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929380 2.486994 4.911975 4.842243 1.770632 38 H 8.879210 4.030806 2.561801 3.493656 3.465205 39 H 10.550870 4.311734 4.500791 4.652724 3.455629 40 H 14.000544 4.536937 6.138549 4.707839 6.437700 41 H 13.013052 5.810682 6.567382 6.204399 5.485198 42 H 12.186657 4.674161 3.656044 2.544609 6.692920 43 H 6.607810 5.157017 4.584911 5.189839 5.964426 44 H 11.681146 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822080 6.887202 6.744230 46 H 4.593753 5.574947 4.866250 6.221992 3.671383 47 H 2.674453 8.946577 7.720604 9.031734 8.214099 48 H 2.673213 8.048941 7.045434 8.554828 5.969097 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968911 4.805214 0.000000 39 H 3.118973 4.648927 2.380629 0.000000 40 H 4.945167 6.183512 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157387 6.977086 4.550428 5.269241 4.181142 43 H 6.856024 5.696151 6.559564 8.254969 9.369477 44 H 7.139969 8.291924 3.748340 4.556128 6.652786 45 H 8.034675 6.818799 7.355949 9.205179 11.167686 46 H 5.409666 4.672178 4.714351 6.089529 9.581558 47 H 9.744999 8.545772 8.813007 10.686480 13.296459 48 H 7.740516 6.970321 6.780035 8.170737 12.014618 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465275 4.165525 9.284436 0.000000 45 H 11.571781 9.171214 2.215395 10.155154 0.000000 46 H 8.520334 8.398062 4.799521 8.139427 4.297821 47 H 13.148045 11.231542 4.669563 11.549703 2.454430 48 H 10.575618 10.628706 6.335642 9.836952 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935751 0.0605621 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095414738 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000345 -0.000004148 -0.000002037 2 9 -0.000000208 -0.000003034 -0.000001957 3 9 0.000000283 0.000001970 -0.000002444 4 8 0.000000141 0.000001724 0.000000682 5 7 -0.000000197 -0.000001644 0.000003148 6 7 0.000000120 -0.000000230 -0.000001200 7 7 -0.000000298 0.000000222 0.000004508 8 7 -0.000000314 -0.000001537 0.000004940 9 7 0.000000188 0.000003318 0.000002447 10 6 0.000000046 0.000000051 -0.000000283 11 6 0.000000041 -0.000000483 -0.000002373 12 6 -0.000000227 -0.000001830 0.000001304 13 6 0.000000126 0.000000541 -0.000000980 14 6 0.000000289 0.000001478 -0.000003801 15 6 -0.000000131 -0.000001387 -0.000001820 16 6 -0.000000004 -0.000000993 -0.000001740 17 6 0.000000217 0.000002608 -0.000000603 18 6 -0.000000012 -0.000001488 -0.000000885 19 6 -0.000000038 -0.000000569 -0.000002287 20 6 0.000000353 0.000003121 -0.000001067 21 6 -0.000000269 -0.000002643 0.000003416 22 6 -0.000000315 -0.000003684 -0.000001274 23 6 0.000000266 0.000001544 -0.000001993 24 6 -0.000000074 -0.000000522 -0.000000154 25 6 -0.000000286 0.000000142 0.000005487 26 6 -0.000000265 -0.000001753 0.000000264 27 6 0.000000188 0.000001730 0.000000165 28 6 -0.000000099 -0.000000768 0.000000952 29 6 0.000000191 0.000002713 0.000000802 30 6 0.000000033 0.000001477 0.000001139 31 6 0.000000246 0.000002492 0.000001833 32 1 -0.000000027 -0.000001745 -0.000003211 33 1 -0.000000252 -0.000001995 0.000001987 34 1 -0.000000342 -0.000003387 0.000000513 35 1 0.000000379 0.000002751 -0.000003005 36 1 0.000000357 0.000002105 -0.000004217 37 1 0.000000311 0.000001057 -0.000005308 38 1 0.000000073 0.000001942 0.000002164 39 1 0.000000355 0.000003852 0.000000059 40 1 -0.000000058 -0.000001816 -0.000002898 41 1 0.000000482 0.000004732 -0.000000855 42 1 -0.000000492 -0.000004061 0.000002665 43 1 -0.000000406 -0.000004989 -0.000001048 44 1 -0.000000157 0.000001196 0.000006808 45 1 -0.000000324 -0.000003473 0.000000071 46 1 0.000000257 0.000002682 -0.000000181 47 1 -0.000000178 -0.000001722 0.000001252 48 1 0.000000380 0.000004453 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 Search for a local minimum. Step number 51 out of a maximum of 270 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 18 19 51 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00342 0.00517 0.00536 Eigenvalues --- 0.00760 0.00992 0.01405 0.01454 0.01550 Eigenvalues --- 0.01640 0.01808 0.01900 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02144 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02237 0.02257 0.02261 0.02271 0.02349 Eigenvalues --- 0.02416 0.02465 0.02833 0.03353 0.03889 Eigenvalues --- 0.04589 0.04951 0.05184 0.05426 0.05628 Eigenvalues --- 0.05672 0.05879 0.06497 0.06837 0.07003 Eigenvalues --- 0.07686 0.07799 0.08421 0.09253 0.12760 Eigenvalues --- 0.14503 0.15371 0.15826 0.15984 0.16000 Eigenvalues --- 0.16002 0.16006 0.16006 0.16007 0.16024 Eigenvalues --- 0.16039 0.16042 0.16166 0.16348 0.17067 Eigenvalues --- 0.17878 0.19091 0.19416 0.20964 0.22027 Eigenvalues --- 0.22471 0.22853 0.23215 0.23399 0.23820 Eigenvalues --- 0.24115 0.24383 0.24847 0.24918 0.24975 Eigenvalues --- 0.25255 0.25460 0.26045 0.26545 0.27264 Eigenvalues --- 0.27577 0.28864 0.29316 0.30426 0.30594 Eigenvalues --- 0.31919 0.32684 0.33178 0.33837 0.34449 Eigenvalues --- 0.34464 0.34554 0.34595 0.34896 0.35274 Eigenvalues --- 0.35341 0.35381 0.35414 0.35516 0.35549 Eigenvalues --- 0.35651 0.35817 0.35848 0.36087 0.36389 Eigenvalues --- 0.36981 0.39707 0.41503 0.42227 0.42339 Eigenvalues --- 0.42807 0.43018 0.44788 0.45202 0.46127 Eigenvalues --- 0.46356 0.46669 0.46926 0.47096 0.47473 Eigenvalues --- 0.47894 0.48361 0.48758 0.50832 0.51411 Eigenvalues --- 0.52209 0.52937 0.54565 0.55304 0.59791 Eigenvalues --- 0.63574 0.65273 1.22110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-8.81170390D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41435118D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.113893D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521166 4 8 0 -0.807829 0.398000 -1.195071 5 7 0 -2.256603 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030565 2.790642 -0.215521 8 7 0 -3.938101 3.410175 0.846233 9 7 0 8.794184 0.587672 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034653 0.121893 20 6 0 -4.766164 -0.362334 -2.155028 21 6 0 -3.399737 2.371834 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188321 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068348 3.618020 -0.172631 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358773 -0.115617 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260559 32 1 0 -1.480977 -1.970046 1.007379 33 1 0 -0.387935 1.150009 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752110 -2.572894 -1.399690 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334178 -1.263878 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369682 0.873116 41 1 0 -5.106335 -0.186788 -3.168838 42 1 0 -3.783287 1.870618 2.347709 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189112 4.403493 -0.905458 45 1 0 5.064232 -0.544446 2.339141 46 1 0 3.253506 -0.527633 -1.558583 47 1 0 7.242975 -0.014854 1.340723 48 1 0 5.450785 0.006665 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984357 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557010 5.835126 4.799867 2.196688 9 N 9.349245 12.933277 15.822779 9.619078 11.440159 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582009 21 C 5.764393 3.431287 5.731887 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931924 5.057748 6.174813 4.064955 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791979 27 C 4.985235 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024740 13.530468 7.443890 8.885467 29 C 6.297773 9.529118 12.338023 6.195476 8.249801 30 C 6.763754 10.391498 13.503796 7.325878 9.098863 31 C 8.182476 11.784106 14.765672 8.563698 10.369299 32 H 2.792872 2.385045 6.102258 3.303264 4.044424 33 H 3.170045 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198958 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016708 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992281 5.760366 4.855229 2.130692 43 H 2.443917 6.818467 11.098873 6.059937 6.589515 44 H 7.884547 6.060613 6.605029 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887996 46 H 4.927899 7.580148 10.212191 4.181314 6.528134 47 H 6.756032 10.860236 14.509683 8.450808 9.721801 48 H 7.127419 10.038258 12.483518 6.420732 8.672132 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150717 13.294464 0.000000 10 C 3.259495 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477510 5.836077 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328886 4.134691 11.886326 1.529507 14 C 2.976520 5.407382 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253953 12.994067 2.566546 17 C 5.484103 3.630543 4.466857 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696827 14.280631 3.858757 20 C 6.819284 4.602874 4.891327 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733712 3.512918 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194957 4.979777 14.531207 4.325187 24 C 2.452673 6.938034 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342816 4.069006 26 C 3.742647 7.995565 9.862882 4.835583 6.807049 27 C 2.837416 6.982957 9.105789 4.835988 5.722003 28 C 4.879060 8.940505 10.898914 3.515379 7.935259 29 C 4.221915 8.043583 10.216121 3.514539 7.022451 30 C 5.079070 8.969633 11.069237 2.592850 8.037407 31 C 6.469227 10.142976 12.272895 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718729 4.223346 9.656090 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080533 9.272648 2.816348 36 H 4.023613 5.499755 6.754246 11.014819 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901214 1.933704 39 H 5.242429 3.559256 4.831639 11.546880 2.716102 40 H 7.614825 5.836092 5.196232 15.125957 4.720012 41 H 7.550368 5.200725 5.515769 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658167 7.724251 5.755644 44 H 7.321688 2.102269 2.148509 12.603522 4.910078 45 H 4.100908 8.245317 9.945341 5.638851 7.038490 46 H 2.460985 6.382490 8.544513 5.654582 5.007836 47 H 5.844810 9.812810 11.704350 3.497457 8.886343 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983028 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504783 6.180374 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131857 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590683 7.325261 8.410628 6.556542 5.515956 30 C 7.549288 8.154105 9.488078 7.656162 6.312958 31 C 8.920727 9.492054 10.793567 8.952337 7.719233 32 H 1.095866 2.801214 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741893 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813007 7.234622 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547083 6.332712 4.472203 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402030 4.127224 6.924781 4.114059 4.741389 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567088 4.128333 7.414527 5.156525 4.759800 26 C 9.123889 9.107475 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803014 3.759300 10.792925 10.149084 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719025 34 H 2.952269 4.199399 4.726598 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933054 36 H 3.348054 2.966873 5.334115 4.131624 3.813348 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307959 4.620658 7.161730 3.951054 5.121207 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448415 4.657970 8.147847 5.913281 5.173164 45 H 9.206910 9.459473 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712880 8.830675 0.000000 24 C 8.028240 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218706 8.241808 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261162 27 C 8.382004 3.777855 9.803214 1.404061 8.287381 28 C 10.112863 4.392608 12.197013 2.426395 10.192226 29 C 9.577006 4.954259 11.044809 2.426735 9.312305 30 C 10.389573 5.209923 12.190054 2.806827 10.223140 31 C 11.663336 6.608854 13.463951 4.230191 11.362456 32 H 4.769404 4.220707 4.865102 5.680621 5.927787 33 H 3.261426 3.777020 6.106456 4.772143 3.893295 34 H 2.650068 4.434961 5.188847 6.037256 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504415 36 H 5.949611 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529808 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611273 7.203512 3.373359 7.386065 4.187788 40 H 4.581695 8.530118 2.162898 10.014566 5.867305 41 H 5.565447 9.384183 2.144949 9.807393 5.254257 42 H 1.081384 6.873340 4.810265 8.373899 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506065 5.763927 8.849471 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474913 46 H 7.864000 4.051314 8.925875 2.148174 7.685906 47 H 10.907805 5.048991 13.172307 3.409716 11.036820 48 H 10.013956 5.899611 11.226274 3.410420 9.559590 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236433 6.894892 6.474091 7.219179 34 H 6.980386 6.633228 8.245191 7.952943 8.684994 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638532 38 H 6.927973 5.495556 7.831685 6.592100 7.692070 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276321 8.867380 10.476943 10.115795 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868005 8.764095 10.700653 9.687233 10.624395 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545544 3.311540 0.000000 34 H 10.061052 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567383 6.204398 5.485201 42 H 12.186647 4.674165 3.656043 2.544609 6.692923 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681130 6.870129 4.781375 5.187313 7.118404 45 H 4.579987 6.829764 5.822083 6.887205 6.744228 46 H 4.593753 5.574948 4.866233 6.221982 3.671388 47 H 2.674453 8.946576 7.720603 9.031735 8.214098 48 H 2.673213 8.048942 7.045418 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157392 6.977090 4.550429 5.269242 4.181149 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139973 8.291927 3.748341 4.556133 6.652795 45 H 8.034674 6.818795 7.355956 9.205183 11.167686 46 H 5.409671 4.672189 4.714337 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296459 48 H 7.740520 6.970331 6.780022 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465283 4.165525 9.284434 0.000000 45 H 11.571784 9.171216 2.215395 10.155157 0.000000 46 H 8.520332 8.398047 4.799521 8.139405 4.297821 47 H 13.148048 11.231540 4.669563 11.549700 2.454430 48 H 10.575615 10.628690 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935747 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093481288 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000320 -0.000004162 -0.000002073 2 9 -0.000000151 -0.000003043 -0.000001932 3 9 0.000000292 0.000001969 -0.000002433 4 8 0.000000134 0.000001960 0.000000745 5 7 -0.000000221 -0.000001592 0.000002950 6 7 0.000000067 -0.000000236 -0.000001226 7 7 -0.000000117 0.000000097 0.000004352 8 7 -0.000000327 -0.000001547 0.000004954 9 7 0.000000265 0.000003324 0.000002403 10 6 -0.000000000 0.000000057 -0.000000282 11 6 0.000000070 -0.000000479 -0.000002326 12 6 -0.000000277 -0.000001823 0.000001261 13 6 0.000000136 0.000000618 -0.000000922 14 6 0.000000283 0.000001460 -0.000003811 15 6 -0.000000102 -0.000001403 -0.000001788 16 6 -0.000000003 -0.000000949 -0.000001773 17 6 0.000000163 0.000002613 -0.000000644 18 6 -0.000000039 -0.000001513 -0.000000898 19 6 -0.000000061 -0.000000583 -0.000002270 20 6 0.000000360 0.000003112 -0.000001036 21 6 -0.000000328 -0.000002686 0.000003519 22 6 -0.000000294 -0.000003665 -0.000001228 23 6 0.000000269 0.000001558 -0.000002066 24 6 -0.000000095 -0.000000513 -0.000000207 25 6 -0.000000299 0.000000036 0.000005638 26 6 -0.000000251 -0.000001760 0.000000268 27 6 0.000000211 0.000001743 0.000000173 28 6 -0.000000051 -0.000000759 0.000000907 29 6 0.000000208 0.000002720 0.000000844 30 6 0.000000116 0.000001485 0.000001083 31 6 0.000000009 0.000002459 0.000001972 32 1 -0.000000045 -0.000001752 -0.000003198 33 1 -0.000000273 -0.000001979 0.000001959 34 1 -0.000000331 -0.000003414 0.000000526 35 1 0.000000374 0.000002748 -0.000002995 36 1 0.000000362 0.000002107 -0.000004210 37 1 0.000000306 0.000001066 -0.000005299 38 1 0.000000114 0.000001910 0.000002158 39 1 0.000000342 0.000003838 0.000000076 40 1 -0.000000052 -0.000001819 -0.000002891 41 1 0.000000482 0.000004730 -0.000000854 42 1 -0.000000507 -0.000004071 0.000002652 43 1 -0.000000415 -0.000004989 -0.000001040 44 1 -0.000000138 0.000001192 0.000006799 45 1 -0.000000306 -0.000003461 0.000000066 46 1 0.000000270 0.000002675 -0.000000180 47 1 -0.000000203 -0.000001724 0.000001252 48 1 0.000000371 0.000004441 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000032 Search for a local minimum. Step number 52 out of a maximum of 270 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 18 19 52 Trust test= 0.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00517 0.00537 Eigenvalues --- 0.00762 0.00991 0.01405 0.01454 0.01552 Eigenvalues --- 0.01642 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02144 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02348 Eigenvalues --- 0.02417 0.02465 0.02832 0.03354 0.03891 Eigenvalues --- 0.04598 0.04952 0.05185 0.05432 0.05628 Eigenvalues --- 0.05672 0.05881 0.06503 0.06841 0.07002 Eigenvalues --- 0.07683 0.07810 0.08428 0.09249 0.12758 Eigenvalues --- 0.14500 0.15372 0.15826 0.15984 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16020 Eigenvalues --- 0.16039 0.16042 0.16171 0.16343 0.17066 Eigenvalues --- 0.17873 0.19089 0.19425 0.20952 0.22026 Eigenvalues --- 0.22467 0.22845 0.23251 0.23417 0.23814 Eigenvalues --- 0.24119 0.24384 0.24847 0.24923 0.24980 Eigenvalues --- 0.25259 0.25462 0.26049 0.26556 0.27274 Eigenvalues --- 0.27566 0.28929 0.29355 0.30444 0.30588 Eigenvalues --- 0.31927 0.32688 0.33177 0.33826 0.34451 Eigenvalues --- 0.34464 0.34555 0.34596 0.34896 0.35279 Eigenvalues --- 0.35342 0.35383 0.35413 0.35518 0.35550 Eigenvalues --- 0.35650 0.35820 0.35857 0.36084 0.36386 Eigenvalues --- 0.37007 0.39601 0.41497 0.42180 0.42341 Eigenvalues --- 0.42881 0.43013 0.44759 0.45214 0.46130 Eigenvalues --- 0.46354 0.46669 0.46933 0.47096 0.47472 Eigenvalues --- 0.47899 0.48374 0.48763 0.50778 0.51402 Eigenvalues --- 0.52183 0.52935 0.54599 0.55298 0.59757 Eigenvalues --- 0.63545 0.65307 1.22072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.13991094D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41207499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 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-0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.318640D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456141 2.590352 2 9 0 -3.561515 -1.046526 1.719352 3 9 0 -6.948023 -0.992606 -1.521169 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256606 1.996816 0.866781 6 7 0 1.600754 -1.023362 0.196154 7 7 0 -2.030570 2.790641 -0.215519 8 7 0 -3.938108 3.410170 0.846234 9 7 0 8.794185 0.587666 -1.735466 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501086 0.250385 12 6 0 -1.427891 0.829458 1.089621 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410831 -0.970603 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823865 0.435116 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271899 -1.034652 0.121891 20 6 0 -4.766162 -0.362332 -2.155029 21 6 0 -3.399742 2.371830 1.469608 22 6 0 2.418075 -1.093435 2.365071 23 6 0 -5.660646 -0.795963 -1.188323 24 6 0 3.998368 -0.576514 0.455726 25 6 0 -3.068355 3.618017 -0.172629 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369618 -0.127903 0.707344 29 6 0 5.358774 -0.115622 -1.500269 30 6 0 6.490894 0.030167 -0.683364 31 6 0 7.755399 0.336497 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150012 1.199252 34 1 0 -1.754784 0.369082 2.022759 35 1 0 -0.119991 -1.965654 -1.733769 36 1 0 -1.752110 -2.572891 -1.399689 37 1 0 -0.343196 -3.381902 -0.694752 38 1 0 -1.067579 1.334182 -1.263875 39 1 0 -2.718143 0.170981 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186786 -3.168840 42 1 0 -3.783292 1.870614 2.347710 43 1 0 3.092248 -1.057006 3.208927 44 1 0 -3.189120 4.403490 -0.905457 45 1 0 5.064233 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014853 1.340722 48 1 0 5.450787 0.006657 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053787 2.984355 0.000000 6 N 2.573568 5.382349 8.719617 3.123627 4.944738 7 N 5.805656 4.561949 6.340271 2.859952 1.361111 8 N 6.986592 4.557006 5.835120 4.799866 2.196688 9 N 9.349244 12.933278 15.822778 9.619078 11.440165 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116496 6.372269 2.818196 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582006 21 C 5.764393 3.431283 5.731883 4.208860 1.345658 22 C 1.710383 6.014537 10.140849 5.030450 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679159 11.131250 5.174391 6.776112 25 C 6.931924 5.057743 6.174806 4.064953 2.089881 26 C 4.687851 8.733813 12.415659 6.486654 7.791983 27 C 4.985234 8.162061 11.110501 5.012883 7.061427 28 C 6.062761 10.024741 13.530467 7.443889 8.885471 29 C 6.297773 9.529119 12.338022 6.195477 8.249808 30 C 6.763753 10.391499 13.503795 7.325878 9.098869 31 C 8.182476 11.784107 14.765671 8.563698 10.369305 32 H 2.792872 2.385044 6.102258 3.303264 4.044422 33 H 3.170045 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900293 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338611 3.879393 40 H 6.953780 2.578825 2.611433 5.840565 5.016704 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637768 2.992277 5.760363 4.855228 2.130692 43 H 2.443917 6.818468 11.098874 6.059936 6.589516 44 H 7.884546 6.060609 6.605021 4.668869 3.130892 45 H 4.405095 8.662549 12.625258 6.918087 7.887999 46 H 4.927899 7.580149 10.212191 4.181317 6.528141 47 H 6.756033 10.860237 14.509682 8.450806 9.721805 48 H 7.127419 10.038259 12.483517 6.420734 8.672140 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124451 2.269325 0.000000 9 N 7.620500 11.150724 13.294472 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661135 2.431635 3.608394 10.608035 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976519 5.407380 6.876422 10.042854 2.541831 15 C 1.301372 4.945010 6.490283 8.878672 2.539492 16 C 5.548804 4.138995 4.253948 12.994067 2.566546 17 C 5.484103 3.630539 4.466854 12.256773 2.548535 18 C 1.377969 6.117318 7.905878 6.863435 4.428303 19 C 6.873064 5.025230 4.696820 14.280631 3.858757 20 C 6.819284 4.602869 4.891322 13.600056 3.841600 21 C 6.176890 2.211264 1.325361 12.733719 3.512917 22 C 2.318863 6.444838 7.936649 7.765004 4.747941 23 C 7.395702 5.194953 4.979771 14.531206 4.325187 24 C 2.452673 6.938039 8.890095 5.399676 5.567373 25 C 6.593858 1.327926 1.355638 12.342825 4.069004 26 C 3.742647 7.995569 9.862887 4.835583 6.807049 27 C 2.837416 6.982965 9.105796 4.835988 5.722004 28 C 4.879060 8.940511 10.898921 3.515379 7.935259 29 C 4.221914 8.043591 10.216130 3.514538 7.022453 30 C 5.079070 8.969640 11.069245 2.592850 8.037408 31 C 6.469227 10.142983 12.272903 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112017 2.718728 4.223346 9.656095 2.161797 34 H 4.066327 3.309062 3.924198 11.200571 2.202360 35 H 2.751996 5.345815 7.080531 9.272647 2.816348 36 H 4.023612 5.499753 6.754242 11.014818 2.759721 37 H 3.183609 6.416945 7.837747 10.016601 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242428 3.559253 4.831637 11.546879 2.716102 40 H 7.614826 5.836088 5.196226 15.125957 4.720012 41 H 7.550367 5.200721 5.515765 13.995668 4.713456 42 H 6.480141 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264605 8.658169 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603532 4.910076 45 H 4.100908 8.245319 9.945344 5.638850 7.038490 46 H 2.460985 6.382498 8.544521 5.654582 5.007839 47 H 5.844810 9.812815 11.704356 3.497458 8.886343 48 H 4.853801 8.323782 10.556308 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647799 1.396624 3.591132 4.895286 18 C 3.667849 4.464956 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017821 6.504780 6.180375 26 C 6.160012 6.687513 8.310154 6.611643 4.721868 27 C 5.226981 6.045393 7.131857 5.283638 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972251 29 C 6.590682 7.325266 8.410629 6.556540 5.515956 30 C 7.549287 8.154109 9.488078 7.656161 6.312958 31 C 8.920727 9.492058 10.793567 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642709 34 H 2.733412 1.090666 2.894075 4.204483 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222189 2.433827 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056529 3.427959 5.629369 6.493618 41 H 5.621460 5.718231 3.426276 5.354346 7.007165 42 H 4.941338 2.866131 3.708856 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234620 7.034388 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582059 5.547089 6.332713 4.472201 3.733281 47 H 8.292691 8.715494 10.397217 8.667811 6.866085 48 H 7.060794 7.836956 8.700505 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127222 6.924784 4.114055 4.741386 22 C 6.649342 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287582 9.147617 25 C 4.567082 4.128328 7.414531 5.156519 4.759794 26 C 9.123890 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335981 10.121267 3.772450 11.691445 11.500162 29 C 9.523745 8.803014 3.759300 10.792925 10.149084 30 C 10.524712 9.993338 4.270605 11.838310 11.359629 31 C 11.873837 11.218353 5.693957 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726600 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554494 4.933052 36 H 3.348053 2.966873 5.334115 4.131622 3.813347 37 H 4.555458 4.597587 4.284933 5.519837 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165553 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307956 4.620657 7.161733 3.951050 5.121205 43 H 7.562487 8.271602 2.221458 8.915675 9.539874 44 H 5.448409 4.657964 8.147851 5.913274 5.173157 45 H 9.206910 9.459472 2.733620 10.582634 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615374 12.512410 48 H 9.895483 8.926659 4.628922 11.105406 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712876 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218700 8.241813 0.000000 26 C 8.987386 3.009908 11.079730 1.404592 9.261167 27 C 8.382010 3.777855 9.803214 1.404061 8.287389 28 C 10.112868 4.392608 12.197012 2.426395 10.192232 29 C 9.577014 4.954259 11.044809 2.426735 9.312314 30 C 10.389579 5.209923 12.190054 2.806827 10.223148 31 C 11.663343 6.608853 13.463950 4.230191 11.362465 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777022 6.106455 4.772148 3.893295 34 H 2.650069 4.434962 5.188847 6.037259 4.135309 35 H 6.311273 4.899289 5.688985 4.866670 6.504413 36 H 5.949608 5.809703 4.298698 6.363653 6.447133 37 H 6.865301 4.714256 5.933462 5.295562 7.529805 38 H 3.740004 5.586802 5.063545 5.680810 3.226426 39 H 4.611272 7.203512 3.373359 7.386065 4.187784 40 H 4.581690 8.530119 2.162898 10.014567 5.867298 41 H 5.565444 9.384183 2.144949 9.807392 5.254252 42 H 1.081384 6.873342 4.810262 8.373903 3.149074 43 H 7.545070 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763919 8.849476 1.081012 45 H 8.994420 2.702632 11.292887 2.164335 9.474916 46 H 7.864007 4.051314 8.925875 2.148174 7.685914 47 H 10.907810 5.048991 13.172307 3.409716 11.036826 48 H 10.013964 5.899611 11.226273 3.410420 9.559600 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747130 5.236440 6.894896 6.474097 7.219184 34 H 6.980388 6.633232 8.245194 7.952947 8.684997 35 H 6.244668 4.596284 7.172962 5.787400 6.985016 36 H 7.692285 6.284693 8.739566 7.524158 8.673878 37 H 6.527692 5.374732 7.590537 6.620416 7.638530 38 H 6.927973 5.495559 7.831686 6.592104 7.692072 39 H 8.742162 7.056901 9.650060 8.146683 9.392400 40 H 11.161031 10.312165 12.409031 11.648303 12.641437 41 H 11.164565 9.507679 12.113039 10.597530 11.862560 42 H 9.276325 8.867386 10.476948 10.115802 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868010 8.764103 10.700660 9.687242 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513132 1.773178 37 H 8.929382 2.486993 4.911975 4.842244 1.770632 38 H 8.879207 4.030807 2.561802 3.493656 3.465204 39 H 10.550869 4.311734 4.500791 4.652723 3.455629 40 H 14.000544 4.536937 6.138549 4.707838 6.437701 41 H 13.013050 5.810682 6.567382 6.204399 5.485199 42 H 12.186653 4.674163 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681139 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866241 6.221986 3.671386 47 H 2.674453 8.946576 7.720607 9.031737 8.214098 48 H 2.673212 8.048941 7.045426 8.554823 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157389 6.977088 4.550429 5.269242 4.181145 43 H 6.856023 5.696150 6.559566 8.254970 9.369477 44 H 7.139969 8.291924 3.748340 4.556129 6.652788 45 H 8.034674 6.818795 7.355955 9.205182 11.167687 46 H 5.409669 4.672185 4.714342 6.089524 9.581556 47 H 9.744998 8.545770 8.813010 10.686481 13.296460 48 H 7.740518 6.970327 6.780026 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465276 4.165525 9.284436 0.000000 45 H 11.571783 9.171219 2.215395 10.155160 0.000000 46 H 8.520331 8.398053 4.799521 8.139414 4.297821 47 H 13.148047 11.231545 4.669563 11.549706 2.454430 48 H 10.575614 10.628697 6.335642 9.836937 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095384653 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2278 1729. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000277 -0.000004143 -0.000002038 2 9 -0.000000228 -0.000003011 -0.000002044 3 9 0.000000259 0.000001970 -0.000002457 4 8 0.000000142 0.000001726 0.000000664 5 7 -0.000000293 -0.000001526 0.000003111 6 7 0.000000023 -0.000000257 -0.000001236 7 7 -0.000000172 0.000000231 0.000004404 8 7 -0.000000348 -0.000001638 0.000005062 9 7 0.000000150 0.000003301 0.000002469 10 6 0.000000027 0.000000025 -0.000000271 11 6 0.000000038 -0.000000487 -0.000002389 12 6 -0.000000217 -0.000001874 0.000001332 13 6 0.000000078 0.000000515 -0.000000886 14 6 0.000000288 0.000001488 -0.000003805 15 6 -0.000000053 -0.000001356 -0.000001860 16 6 -0.000000028 -0.000000998 -0.000001765 17 6 0.000000301 0.000002619 -0.000000565 18 6 -0.000000121 -0.000001513 -0.000000829 19 6 0.000000062 -0.000000561 -0.000002250 20 6 0.000000330 0.000003136 -0.000001134 21 6 -0.000000363 -0.000002638 0.000003499 22 6 -0.000000297 -0.000003681 -0.000001210 23 6 0.000000215 0.000001508 -0.000001895 24 6 -0.000000044 -0.000000513 -0.000000128 25 6 -0.000000224 0.000000070 0.000005508 26 6 -0.000000184 -0.000001731 0.000000256 27 6 0.000000113 0.000001710 0.000000151 28 6 -0.000000138 -0.000000773 0.000001044 29 6 0.000000137 0.000002702 0.000000716 30 6 0.000000014 0.000001462 0.000001268 31 6 0.000000428 0.000002542 0.000001744 32 1 -0.000000031 -0.000001736 -0.000003213 33 1 -0.000000256 -0.000001994 0.000001978 34 1 -0.000000330 -0.000003380 0.000000507 35 1 0.000000373 0.000002746 -0.000002999 36 1 0.000000362 0.000002104 -0.000004214 37 1 0.000000312 0.000001059 -0.000005307 38 1 0.000000077 0.000001945 0.000002172 39 1 0.000000373 0.000003863 0.000000038 40 1 -0.000000046 -0.000001811 -0.000002914 41 1 0.000000467 0.000004737 -0.000000896 42 1 -0.000000467 -0.000004025 0.000002610 43 1 -0.000000430 -0.000004995 -0.000001065 44 1 -0.000000160 0.000001235 0.000006767 45 1 -0.000000318 -0.000003472 0.000000052 46 1 0.000000255 0.000002683 -0.000000188 47 1 -0.000000192 -0.000001727 0.000001229 48 1 0.000000389 0.000004460 0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000029 Search for a local minimum. Step number 53 out of a maximum of 270 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 18 19 53 Trust test= 0.00D+00 RLast= 8.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00342 0.00516 0.00537 Eigenvalues --- 0.00760 0.00992 0.01405 0.01454 0.01550 Eigenvalues --- 0.01641 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02110 0.02120 0.02127 0.02143 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02346 Eigenvalues --- 0.02414 0.02465 0.02834 0.03354 0.03889 Eigenvalues --- 0.04597 0.04951 0.05186 0.05427 0.05628 Eigenvalues --- 0.05672 0.05878 0.06501 0.06842 0.07004 Eigenvalues --- 0.07691 0.07804 0.08424 0.09250 0.12760 Eigenvalues --- 0.14498 0.15370 0.15829 0.15984 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16019 Eigenvalues --- 0.16040 0.16043 0.16169 0.16345 0.17069 Eigenvalues --- 0.17884 0.19087 0.19419 0.20956 0.22027 Eigenvalues --- 0.22467 0.22850 0.23221 0.23406 0.23815 Eigenvalues --- 0.24125 0.24385 0.24848 0.24922 0.24980 Eigenvalues --- 0.25258 0.25464 0.26048 0.26557 0.27280 Eigenvalues --- 0.27570 0.28892 0.29352 0.30434 0.30621 Eigenvalues --- 0.31927 0.32691 0.33176 0.33817 0.34453 Eigenvalues --- 0.34464 0.34555 0.34596 0.34898 0.35275 Eigenvalues --- 0.35343 0.35382 0.35413 0.35516 0.35549 Eigenvalues --- 0.35649 0.35820 0.35849 0.36080 0.36383 Eigenvalues --- 0.36985 0.39696 0.41496 0.42257 0.42361 Eigenvalues --- 0.42830 0.43009 0.44775 0.45213 0.46115 Eigenvalues --- 0.46362 0.46669 0.46933 0.47097 0.47470 Eigenvalues --- 0.47892 0.48374 0.48759 0.50787 0.51388 Eigenvalues --- 0.52209 0.52937 0.54596 0.55307 0.59782 Eigenvalues --- 0.63511 0.65391 1.22100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.76883926D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41306855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 -0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 -0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04825 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-0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.445879D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521166 4 8 0 -0.807829 0.398000 -1.195071 5 7 0 -2.256602 1.996817 0.866778 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030564 2.790642 -0.215521 8 7 0 -3.938101 3.410175 0.846233 9 7 0 8.794184 0.587673 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517307 -1.309250 0.857958 16 6 0 -3.939312 -0.823866 0.435118 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155028 21 6 0 -3.399737 2.371834 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188321 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068348 3.618020 -0.172631 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131801 -0.414479 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358772 -0.115617 -1.500267 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336503 -1.260559 32 1 0 -1.480977 -1.970046 1.007379 33 1 0 -0.387935 1.150009 1.199249 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752111 -2.572894 -1.399690 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334177 -1.263878 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106335 -0.186788 -3.168838 42 1 0 -3.783287 1.870618 2.347709 43 1 0 3.092247 -1.057010 3.208927 44 1 0 -3.189111 4.403493 -0.905459 45 1 0 5.064232 -0.544446 2.339141 46 1 0 3.253506 -0.527633 -1.558583 47 1 0 7.242975 -0.014853 1.340723 48 1 0 5.450785 0.006665 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123626 4.944735 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557010 5.835126 4.799867 2.196688 9 N 9.349245 12.933277 15.822779 9.619077 11.440158 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431287 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931925 5.057747 6.174813 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791979 27 C 4.985234 8.162060 11.110502 5.012882 7.061420 28 C 6.062761 10.024740 13.530468 7.443889 8.885466 29 C 6.297773 9.529117 12.338023 6.195476 8.249801 30 C 6.763754 10.391498 13.503796 7.325878 9.098863 31 C 8.182476 11.784106 14.765672 8.563698 10.369298 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519958 5.198958 36 H 4.846392 3.915632 5.432274 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760365 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589515 44 H 7.884547 6.060613 6.605029 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887996 46 H 4.927899 7.580148 10.212191 4.181314 6.528134 47 H 6.756032 10.860235 14.509683 8.450807 9.721801 48 H 7.127419 10.038258 12.483518 6.420732 8.672132 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150716 13.294463 0.000000 10 C 3.259495 2.981918 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680476 3.328886 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876424 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253953 12.994067 2.566546 17 C 5.484103 3.630543 4.466857 12.256774 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025235 4.696826 14.280631 3.858757 20 C 6.819284 4.602874 4.891326 13.600058 3.841600 21 C 6.176887 2.211264 1.325362 12.733711 3.512918 22 C 2.318863 6.444836 7.936646 7.765005 4.747941 23 C 7.395703 5.194957 4.979776 14.531207 4.325187 24 C 2.452673 6.938034 8.890089 5.399677 5.567372 25 C 6.593855 1.327926 1.355638 12.342815 4.069006 26 C 3.742647 7.995564 9.862882 4.835583 6.807048 27 C 2.837416 6.982957 9.105789 4.835988 5.722002 28 C 4.879060 8.940505 10.898914 3.515379 7.935258 29 C 4.221914 8.043582 10.216121 3.514539 7.022451 30 C 5.079070 8.969632 11.069236 2.592850 8.037407 31 C 6.469227 10.142975 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080533 9.272648 2.816348 36 H 4.023613 5.499755 6.754245 11.014820 2.759721 37 H 3.183611 6.416947 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901213 1.933704 39 H 5.242429 3.559256 4.831639 11.546880 2.716102 40 H 7.614825 5.836092 5.196231 15.125957 4.720012 41 H 7.550368 5.200725 5.515769 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285745 3.897741 43 H 3.361917 7.264603 8.658167 7.724252 5.755644 44 H 7.321687 2.102269 2.148509 12.603521 4.910078 45 H 4.100908 8.245316 9.945340 5.638851 7.038490 46 H 2.460985 6.382490 8.544512 5.654582 5.007836 47 H 5.844810 9.812809 11.704349 3.497458 8.886342 48 H 4.853801 8.323772 10.556298 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409965 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045388 7.131856 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590682 7.325261 8.410628 6.556542 5.515956 30 C 7.549288 8.154105 9.488077 7.656162 6.312958 31 C 8.920727 9.492054 10.793567 8.952338 7.719233 32 H 1.095866 2.801214 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642706 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337562 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547083 6.332712 4.472203 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924780 4.114058 4.741389 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196401 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523744 8.803013 3.759300 10.792925 10.149084 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199399 4.726597 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554496 4.933054 36 H 3.348054 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307959 4.620658 7.161730 3.951053 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448415 4.657969 8.147847 5.913280 5.173163 45 H 9.206909 9.459473 2.733620 10.582633 10.810522 46 H 7.469888 6.706737 2.674711 8.704231 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105405 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218706 8.241807 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261162 27 C 8.382003 3.777855 9.803214 1.404061 8.287380 28 C 10.112862 4.392608 12.197013 2.426395 10.192225 29 C 9.577006 4.954259 11.044809 2.426735 9.312304 30 C 10.389572 5.209923 12.190054 2.806827 10.223139 31 C 11.663335 6.608854 13.463950 4.230191 11.362455 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777020 6.106455 4.772142 3.893295 34 H 2.650068 4.434961 5.188847 6.037256 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714257 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187788 40 H 4.581694 8.530117 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807392 5.254256 42 H 1.081384 6.873340 4.810264 8.373899 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474912 46 H 7.864000 4.051314 8.925875 2.148174 7.685905 47 H 10.907804 5.048991 13.172307 3.409716 11.036819 48 H 10.013956 5.899611 11.226274 3.410420 9.559589 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423365 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236433 6.894892 6.474090 7.219178 34 H 6.980385 6.633228 8.245190 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590539 6.620419 7.638533 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161030 10.312164 12.409030 11.648302 12.641436 41 H 11.164566 9.507680 12.113040 10.597531 11.862561 42 H 9.276320 8.867380 10.476943 10.115795 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764094 10.700652 9.687232 10.624394 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929386 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810682 6.567383 6.204398 5.485201 42 H 12.186646 4.674165 3.656044 2.544609 6.692923 43 H 6.607811 5.157017 4.584910 5.189839 5.964425 44 H 11.681129 6.870129 4.781375 5.187313 7.118404 45 H 4.579988 6.829764 5.822083 6.887205 6.744228 46 H 4.593753 5.574948 4.866233 6.221982 3.671388 47 H 2.674453 8.946576 7.720603 9.031734 8.214098 48 H 2.673213 8.048942 7.045418 8.554818 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805212 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157392 6.977090 4.550429 5.269242 4.181148 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556133 6.652795 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672189 4.714337 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296459 48 H 7.740520 6.970331 6.780021 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171216 2.215395 10.155156 0.000000 46 H 8.520332 8.398047 4.799521 8.139404 4.297821 47 H 13.148048 11.231540 4.669563 11.549699 2.454430 48 H 10.575615 10.628690 6.335642 9.836925 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935747 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093871377 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2284 2044. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000300 -0.000004144 -0.000002054 2 9 -0.000000185 -0.000003021 -0.000002063 3 9 0.000000275 0.000001970 -0.000002454 4 8 0.000000150 0.000001942 0.000000720 5 7 -0.000000270 -0.000001567 0.000002998 6 7 0.000000006 -0.000000236 -0.000001238 7 7 -0.000000110 0.000000139 0.000004296 8 7 -0.000000367 -0.000001659 0.000005111 9 7 0.000000235 0.000003314 0.000002423 10 6 -0.000000015 0.000000040 -0.000000280 11 6 0.000000050 -0.000000491 -0.000002338 12 6 -0.000000226 -0.000001886 0.000001284 13 6 0.000000067 0.000000579 -0.000000838 14 6 0.000000286 0.000001475 -0.000003808 15 6 -0.000000039 -0.000001394 -0.000001828 16 6 -0.000000030 -0.000000964 -0.000001713 17 6 0.000000286 0.000002628 -0.000000593 18 6 -0.000000131 -0.000001532 -0.000000847 19 6 0.000000065 -0.000000559 -0.000002267 20 6 0.000000319 0.000003127 -0.000001131 21 6 -0.000000409 -0.000002605 0.000003492 22 6 -0.000000298 -0.000003679 -0.000001200 23 6 0.000000210 0.000001510 -0.000001923 24 6 -0.000000025 -0.000000509 -0.000000145 25 6 -0.000000192 0.000000021 0.000005569 26 6 -0.000000112 -0.000001723 0.000000253 27 6 0.000000172 0.000001737 0.000000096 28 6 -0.000000102 -0.000000757 0.000000829 29 6 0.000000311 0.000002732 0.000000840 30 6 0.000000136 0.000001481 0.000001187 31 6 -0.000000021 0.000002454 0.000001964 32 1 -0.000000040 -0.000001752 -0.000003197 33 1 -0.000000267 -0.000001976 0.000001961 34 1 -0.000000335 -0.000003405 0.000000515 35 1 0.000000370 0.000002744 -0.000002990 36 1 0.000000363 0.000002106 -0.000004212 37 1 0.000000306 0.000001065 -0.000005300 38 1 0.000000110 0.000001922 0.000002161 39 1 0.000000346 0.000003846 0.000000049 40 1 -0.000000053 -0.000001813 -0.000002915 41 1 0.000000473 0.000004736 -0.000000884 42 1 -0.000000483 -0.000004048 0.000002615 43 1 -0.000000422 -0.000004991 -0.000001057 44 1 -0.000000152 0.000001220 0.000006780 45 1 -0.000000329 -0.000003469 0.000000065 46 1 0.000000248 0.000002676 -0.000000184 47 1 -0.000000232 -0.000001730 0.000001230 48 1 0.000000362 0.000004445 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000025 Search for a local minimum. Step number 54 out of a maximum of 270 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 18 19 54 Trust test= 0.00D+00 RLast= 8.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00339 0.00516 0.00537 Eigenvalues --- 0.00761 0.00991 0.01405 0.01455 0.01551 Eigenvalues --- 0.01641 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02127 0.02143 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02345 Eigenvalues --- 0.02414 0.02465 0.02832 0.03352 0.03891 Eigenvalues --- 0.04603 0.04952 0.05188 0.05432 0.05628 Eigenvalues --- 0.05672 0.05881 0.06507 0.06846 0.07003 Eigenvalues --- 0.07689 0.07814 0.08427 0.09248 0.12759 Eigenvalues --- 0.14495 0.15369 0.15826 0.15983 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16021 Eigenvalues --- 0.16040 0.16043 0.16173 0.16338 0.17069 Eigenvalues --- 0.17881 0.19084 0.19425 0.20956 0.22026 Eigenvalues --- 0.22466 0.22844 0.23250 0.23424 0.23816 Eigenvalues --- 0.24119 0.24386 0.24849 0.24926 0.24977 Eigenvalues --- 0.25261 0.25468 0.26050 0.26565 0.27289 Eigenvalues --- 0.27567 0.28958 0.29377 0.30441 0.30615 Eigenvalues --- 0.31926 0.32687 0.33177 0.33808 0.34455 Eigenvalues --- 0.34464 0.34555 0.34595 0.34899 0.35278 Eigenvalues --- 0.35343 0.35381 0.35413 0.35517 0.35550 Eigenvalues --- 0.35650 0.35823 0.35848 0.36079 0.36389 Eigenvalues --- 0.36990 0.39642 0.41507 0.42232 0.42333 Eigenvalues --- 0.42816 0.43027 0.44799 0.45213 0.46135 Eigenvalues --- 0.46376 0.46670 0.46931 0.47096 0.47471 Eigenvalues --- 0.47891 0.48390 0.48778 0.50784 0.51378 Eigenvalues --- 0.52217 0.52935 0.54582 0.55295 0.59788 Eigenvalues --- 0.63492 0.65344 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.43590687D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41397082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.372741D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561515 -1.046526 1.719352 3 9 0 -6.948024 -0.992606 -1.521168 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256606 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790641 -0.215519 8 7 0 -3.938107 3.410170 0.846234 9 7 0 8.794185 0.587667 -1.735465 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271899 -1.034652 0.121891 20 6 0 -4.766162 -0.362332 -2.155029 21 6 0 -3.399741 2.371831 1.469608 22 6 0 2.418075 -1.093436 2.365071 23 6 0 -5.660647 -0.795963 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369618 -0.127903 0.707344 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336498 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199251 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965654 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381902 -0.694752 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718143 0.170981 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186786 -3.168839 42 1 0 -3.783291 1.870614 2.347710 43 1 0 3.092248 -1.057007 3.208927 44 1 0 -3.189119 4.403490 -0.905457 45 1 0 5.064232 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340722 48 1 0 5.450787 0.006658 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053788 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805656 4.561949 6.340271 2.859952 1.361111 8 N 6.986593 4.557006 5.835120 4.799866 2.196688 9 N 9.349244 12.933278 15.822779 9.619078 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116496 6.372270 2.818195 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617775 3.614998 2.755154 3.620467 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764393 3.431283 5.731883 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931924 5.057744 6.174807 4.064953 2.089880 26 C 4.687851 8.733812 12.415659 6.486654 7.791982 27 C 4.985235 8.162060 11.110502 5.012884 7.061426 28 C 6.062761 10.024740 13.530467 7.443889 8.885470 29 C 6.297773 9.529118 12.338023 6.195478 8.249807 30 C 6.763753 10.391498 13.503796 7.325878 9.098868 31 C 8.182476 11.784107 14.765672 8.563698 10.369304 32 H 2.792872 2.385044 6.102257 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961142 6.900294 2.519960 5.198957 36 H 4.846393 3.915630 5.432272 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879393 40 H 6.953780 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637767 2.992277 5.760363 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059936 6.589516 44 H 7.884546 6.060609 6.605022 4.668869 3.130892 45 H 4.405095 8.662548 12.625258 6.918087 7.887998 46 H 4.927899 7.580149 10.212191 4.181317 6.528140 47 H 6.756032 10.860236 14.509682 8.450806 9.721804 48 H 7.127419 10.038259 12.483518 6.420734 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150724 13.294471 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976520 5.407380 6.876422 10.042854 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138995 4.253948 12.994067 2.566546 17 C 5.484103 3.630540 4.466853 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025230 4.696821 14.280631 3.858757 20 C 6.819284 4.602870 4.891322 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444838 7.936648 7.765004 4.747941 23 C 7.395702 5.194953 4.979771 14.531206 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567373 25 C 6.593858 1.327926 1.355638 12.342824 4.069004 26 C 3.742647 7.995568 9.862886 4.835583 6.807049 27 C 2.837416 6.982964 9.105795 4.835988 5.722004 28 C 4.879060 8.940510 10.898919 3.515379 7.935259 29 C 4.221914 8.043590 10.216129 3.514539 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469227 10.142982 12.272902 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656094 2.161797 34 H 4.066326 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345815 7.080531 9.272647 2.816348 36 H 4.023612 5.499753 6.754242 11.014818 2.759721 37 H 3.183609 6.416945 7.837747 10.016602 3.494623 38 H 3.848337 2.036584 4.123375 9.901216 1.933704 39 H 5.242429 3.559253 4.831637 11.546879 2.716102 40 H 7.614825 5.836088 5.196226 15.125957 4.720012 41 H 7.550368 5.200721 5.515765 13.995669 4.713456 42 H 6.480140 3.238615 2.156069 13.285751 3.897740 43 H 3.361917 7.264605 8.658168 7.724252 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245318 9.945343 5.638850 7.038490 46 H 2.460985 6.382497 8.544520 5.654582 5.007839 47 H 5.844810 9.812814 11.704354 3.497457 8.886343 48 H 4.853801 8.323781 10.556307 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504780 6.180375 26 C 6.160012 6.687512 8.310154 6.611643 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972251 29 C 6.590682 7.325265 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056529 3.427958 5.629370 6.493618 41 H 5.621461 5.718231 3.426277 5.354346 7.007166 42 H 4.941338 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234620 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547088 6.332713 4.472201 3.733281 47 H 8.292691 8.715494 10.397217 8.667812 6.866085 48 H 7.060794 7.836955 8.700505 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127221 6.924783 4.114055 4.741386 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128328 7.414530 5.156519 4.759794 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803014 3.759300 10.792926 10.149084 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307956 4.620657 7.161733 3.951050 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657964 8.147850 5.913274 5.173157 45 H 9.206910 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615373 12.512410 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712876 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218700 8.241812 0.000000 26 C 8.987385 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803214 1.404061 8.287388 28 C 10.112867 4.392608 12.197012 2.426395 10.192231 29 C 9.577013 4.954259 11.044809 2.426735 9.312313 30 C 10.389578 5.209923 12.190054 2.806827 10.223147 31 C 11.663342 6.608854 13.463950 4.230191 11.362464 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777022 6.106455 4.772147 3.893295 34 H 2.650069 4.434961 5.188847 6.037258 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949608 5.809703 4.298699 6.363653 6.447133 37 H 6.865301 4.714256 5.933462 5.295562 7.529806 38 H 3.740004 5.586802 5.063545 5.680810 3.226426 39 H 4.611271 7.203512 3.373359 7.386065 4.187785 40 H 4.581690 8.530118 2.162898 10.014567 5.867299 41 H 5.565444 9.384183 2.144949 9.807392 5.254252 42 H 1.081384 6.873342 4.810262 8.373902 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763920 8.849476 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474915 46 H 7.864006 4.051314 8.925875 2.148174 7.685914 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013964 5.899611 11.226274 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747129 5.236439 6.894895 6.474096 7.219183 34 H 6.980387 6.633231 8.245193 7.952946 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374732 7.590538 6.620416 7.638530 38 H 6.927973 5.495559 7.831685 6.592103 7.692071 39 H 8.742162 7.056901 9.650060 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164565 9.507680 12.113039 10.597531 11.862561 42 H 9.276324 8.867385 10.476947 10.115801 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868009 8.764102 10.700659 9.687242 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561801 3.493656 3.465204 39 H 10.550869 4.311734 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138549 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204399 5.485199 42 H 12.186652 4.674163 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674453 8.946576 7.720605 9.031736 8.214098 48 H 2.673213 8.048941 7.045425 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977088 4.550429 5.269241 4.181145 43 H 6.856023 5.696150 6.559566 8.254970 9.369477 44 H 7.139969 8.291924 3.748340 4.556129 6.652789 45 H 8.034674 6.818796 7.355954 9.205182 11.167686 46 H 5.409669 4.672185 4.714342 6.089525 9.581556 47 H 9.744998 8.545770 8.813010 10.686482 13.296459 48 H 7.740518 6.970327 6.780026 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465276 4.165525 9.284436 0.000000 45 H 11.571783 9.171218 2.215395 10.155159 0.000000 46 H 8.520332 8.398053 4.799521 8.139413 4.297821 47 H 13.148047 11.231543 4.669563 11.549704 2.454430 48 H 10.575615 10.628696 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095366750 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1624 975. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000307 -0.000004146 -0.000002083 2 9 -0.000000200 -0.000003031 -0.000001942 3 9 0.000000287 0.000001972 -0.000002440 4 8 0.000000132 0.000001743 0.000000680 5 7 -0.000000243 -0.000001581 0.000003101 6 7 0.000000033 -0.000000253 -0.000001249 7 7 -0.000000214 0.000000191 0.000004476 8 7 -0.000000347 -0.000001581 0.000005002 9 7 0.000000311 0.000003343 0.000002391 10 6 0.000000047 0.000000043 -0.000000269 11 6 0.000000068 -0.000000484 -0.000002374 12 6 -0.000000233 -0.000001833 0.000001319 13 6 0.000000129 0.000000551 -0.000000985 14 6 0.000000289 0.000001482 -0.000003803 15 6 -0.000000132 -0.000001379 -0.000001803 16 6 0.000000009 -0.000000988 -0.000001764 17 6 0.000000202 0.000002607 -0.000000610 18 6 -0.000000035 -0.000001498 -0.000000833 19 6 -0.000000051 -0.000000578 -0.000002275 20 6 0.000000372 0.000003125 -0.000001060 21 6 -0.000000294 -0.000002649 0.000003455 22 6 -0.000000320 -0.000003684 -0.000001215 23 6 0.000000253 0.000001546 -0.000002016 24 6 -0.000000066 -0.000000509 -0.000000212 25 6 -0.000000266 0.000000107 0.000005503 26 6 -0.000000164 -0.000001736 0.000000291 27 6 0.000000230 0.000001745 0.000000097 28 6 -0.000000053 -0.000000734 0.000000739 29 6 0.000000347 0.000002730 0.000000926 30 6 0.000000228 0.000001524 0.000001065 31 6 -0.000000260 0.000002373 0.000002069 32 1 -0.000000031 -0.000001738 -0.000003213 33 1 -0.000000263 -0.000001997 0.000001978 34 1 -0.000000334 -0.000003381 0.000000509 35 1 0.000000374 0.000002747 -0.000003001 36 1 0.000000361 0.000002105 -0.000004215 37 1 0.000000310 0.000001060 -0.000005308 38 1 0.000000080 0.000001934 0.000002166 39 1 0.000000355 0.000003853 0.000000065 40 1 -0.000000057 -0.000001818 -0.000002895 41 1 0.000000479 0.000004731 -0.000000859 42 1 -0.000000484 -0.000004047 0.000002642 43 1 -0.000000407 -0.000004991 -0.000001049 44 1 -0.000000157 0.000001218 0.000006786 45 1 -0.000000333 -0.000003476 0.000000085 46 1 0.000000248 0.000002677 -0.000000174 47 1 -0.000000238 -0.000001735 0.000001255 48 1 0.000000344 0.000004442 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000037 Search for a local minimum. Step number 55 out of a maximum of 270 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 18 19 55 Trust test= 0.00D+00 RLast= 7.50D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00342 0.00516 0.00537 Eigenvalues --- 0.00760 0.00992 0.01406 0.01455 0.01550 Eigenvalues --- 0.01641 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02127 0.02143 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02343 Eigenvalues --- 0.02411 0.02465 0.02835 0.03352 0.03889 Eigenvalues --- 0.04603 0.04952 0.05189 0.05428 0.05628 Eigenvalues --- 0.05672 0.05879 0.06503 0.06847 0.07007 Eigenvalues --- 0.07697 0.07808 0.08424 0.09249 0.12760 Eigenvalues --- 0.14496 0.15365 0.15828 0.15981 0.16000 Eigenvalues --- 0.16001 0.16006 0.16007 0.16008 0.16025 Eigenvalues --- 0.16040 0.16043 0.16173 0.16346 0.17071 Eigenvalues --- 0.17892 0.19082 0.19420 0.20957 0.22026 Eigenvalues --- 0.22463 0.22855 0.23224 0.23413 0.23805 Eigenvalues --- 0.24126 0.24386 0.24853 0.24926 0.24983 Eigenvalues --- 0.25261 0.25473 0.26050 0.26569 0.27296 Eigenvalues --- 0.27565 0.28923 0.29376 0.30436 0.30648 Eigenvalues --- 0.31935 0.32692 0.33177 0.33799 0.34457 Eigenvalues --- 0.34464 0.34555 0.34595 0.34899 0.35273 Eigenvalues --- 0.35345 0.35381 0.35413 0.35518 0.35550 Eigenvalues --- 0.35649 0.35821 0.35851 0.36075 0.36387 Eigenvalues --- 0.36990 0.39723 0.41504 0.42074 0.42328 Eigenvalues --- 0.42908 0.43039 0.44779 0.45230 0.46153 Eigenvalues --- 0.46369 0.46672 0.46939 0.47100 0.47477 Eigenvalues --- 0.47907 0.48389 0.48777 0.50757 0.51371 Eigenvalues --- 0.52195 0.52937 0.54598 0.55311 0.59794 Eigenvalues --- 0.63475 0.65486 1.22019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-9.49620782D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41410535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.857790D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590352 2 9 0 -3.561516 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521167 4 8 0 -0.807829 0.397999 -1.195070 5 7 0 -2.256602 1.996817 0.866778 6 7 0 1.600752 -1.023362 0.196155 7 7 0 -2.030564 2.790642 -0.215521 8 7 0 -3.938101 3.410175 0.846232 9 7 0 8.794182 0.587674 -1.735464 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250385 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410834 -0.970603 15 6 0 0.517307 -1.309250 0.857959 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163468 -1.786871 18 6 0 2.690139 -0.895107 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362334 -2.155028 21 6 0 -3.399737 2.371834 1.469606 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068347 3.618020 -0.172632 26 6 0 5.138297 -0.426767 1.262580 27 6 0 4.131801 -0.414477 -0.932555 28 6 0 6.369617 -0.127904 0.707344 29 6 0 5.358772 -0.115615 -1.500267 30 6 0 6.490892 0.030172 -0.683363 31 6 0 7.755396 0.336503 -1.260560 32 1 0 -1.480977 -1.970046 1.007380 33 1 0 -0.387935 1.150009 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965658 -1.733769 36 1 0 -1.752111 -2.572894 -1.399689 37 1 0 -0.343198 -3.381905 -0.694751 38 1 0 -1.067579 1.334177 -1.263878 39 1 0 -2.718144 0.170977 -2.524827 40 1 0 -5.976012 -1.369681 0.873116 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783288 1.870619 2.347709 43 1 0 3.092247 -1.057010 3.208927 44 1 0 -3.189111 4.403493 -0.905459 45 1 0 5.064233 -0.544449 2.339141 46 1 0 3.253505 -0.527630 -1.558583 47 1 0 7.242976 -0.014856 1.340722 48 1 0 5.450784 0.006668 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899456 3.419301 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123626 4.944735 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986594 4.557010 5.835126 4.799867 2.196688 9 N 9.349244 12.933276 15.822777 9.619076 11.440157 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377879 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835617 14 C 3.988472 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357045 3.592753 3.735860 3.312717 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732379 19 C 6.532764 2.340393 2.347510 4.869786 4.340125 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764394 3.431287 5.731886 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800617 23 C 7.480815 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679159 11.131250 5.174390 6.776107 25 C 6.931925 5.057747 6.174812 4.064955 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791980 27 C 4.985235 8.162060 11.110501 5.012881 7.061419 28 C 6.062761 10.024740 13.530467 7.443889 8.885467 29 C 6.297773 9.529117 12.338022 6.195475 8.249800 30 C 6.763753 10.391498 13.503795 7.325877 9.098862 31 C 8.182475 11.784105 14.765670 8.563696 10.369297 32 H 2.792872 2.385045 6.102258 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900295 2.519959 5.198958 36 H 4.846392 3.915632 5.432273 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953780 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637769 2.992281 5.760365 4.855229 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589515 44 H 7.884547 6.060613 6.605028 4.668871 3.130892 45 H 4.405095 8.662549 12.625259 6.918090 7.887998 46 H 4.927899 7.580147 10.212190 4.181312 6.528131 47 H 6.756033 10.860236 14.509683 8.450807 9.721802 48 H 7.127419 10.038257 12.483516 6.420730 8.672129 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620500 11.150714 13.294461 0.000000 10 C 3.259494 2.981917 4.402388 10.471591 0.000000 11 C 2.489873 4.477509 5.836076 10.058206 1.558275 12 C 3.661132 2.431636 3.608394 10.608030 1.545998 13 C 4.680476 3.328885 4.134691 11.886324 1.529507 14 C 2.976520 5.407381 6.876424 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878672 2.539491 16 C 5.548803 4.138999 4.253953 12.994066 2.566546 17 C 5.484103 3.630543 4.466857 12.256772 2.548535 18 C 1.377969 6.117314 7.905874 6.863434 4.428302 19 C 6.873063 5.025234 4.696826 14.280630 3.858757 20 C 6.819284 4.602873 4.891326 13.600056 3.841600 21 C 6.176887 2.211264 1.325362 12.733710 3.512918 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395702 5.194957 4.979776 14.531205 4.325187 24 C 2.452673 6.938034 8.890089 5.399676 5.567372 25 C 6.593855 1.327926 1.355638 12.342814 4.069006 26 C 3.742647 7.995565 9.862883 4.835583 6.807049 27 C 2.837416 6.982955 9.105787 4.835987 5.722002 28 C 4.879060 8.940505 10.898915 3.515378 7.935258 29 C 4.221914 8.043580 10.216119 3.514538 7.022450 30 C 5.079070 8.969632 11.069236 2.592850 8.037406 31 C 6.469226 10.142974 12.272893 1.169486 9.363195 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066325 3.309062 3.924198 11.200566 2.202360 35 H 2.751996 5.345816 7.080533 9.272647 2.816348 36 H 4.023613 5.499755 6.754245 11.014819 2.759721 37 H 3.183611 6.416946 7.837749 10.016604 3.494623 38 H 3.848335 2.036586 4.123376 9.901212 1.933704 39 H 5.242428 3.559255 4.831639 11.546877 2.716102 40 H 7.614825 5.836092 5.196232 15.125956 4.720012 41 H 7.550367 5.200724 5.515769 13.995668 4.713455 42 H 6.480139 3.238615 2.156069 13.285744 3.897741 43 H 3.361917 7.264603 8.658167 7.724251 5.755644 44 H 7.321687 2.102269 2.148509 12.603519 4.910078 45 H 4.100908 8.245318 9.945343 5.638850 7.038491 46 H 2.460985 6.382487 8.544510 5.654581 5.007835 47 H 5.844810 9.812811 11.704351 3.497457 8.886343 48 H 4.853800 8.323769 10.556295 3.495655 7.400054 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485057 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641172 7.049921 5.295417 3.580009 25 C 5.598186 3.472818 4.017826 6.504782 6.180374 26 C 6.160012 6.687511 8.310154 6.611643 4.721868 27 C 5.226981 6.045387 7.131856 5.283640 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972252 29 C 6.590682 7.325260 8.410627 6.556543 5.515956 30 C 7.549287 8.154104 9.488077 7.656162 6.312958 31 C 8.920726 9.492053 10.793566 8.952337 7.719232 32 H 1.095866 2.801214 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741893 39 H 3.743868 3.893914 2.131656 3.593827 4.909425 40 H 5.173054 5.056530 3.427959 5.629371 6.493618 41 H 5.621461 5.718231 3.426276 5.354347 7.007165 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337563 6.752523 8.532619 6.954119 4.842866 46 H 4.582059 5.547081 6.332711 4.472204 3.733281 47 H 8.292691 8.715493 10.397217 8.667811 6.866085 48 H 7.060794 7.836948 8.700502 6.854959 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924781 4.114058 4.741389 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147616 25 C 4.567087 4.128332 7.414527 5.156525 4.759799 26 C 9.123890 9.107475 2.503364 10.490133 10.477715 27 C 8.196401 7.623424 2.482276 9.482936 8.981699 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523744 8.803012 3.759300 10.792925 10.149083 30 C 10.524711 9.993337 4.270605 11.838310 11.359628 31 C 11.873836 11.218351 5.693957 13.172004 12.572903 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199399 4.726598 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966873 5.334115 4.131624 3.813348 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307959 4.620658 7.161731 3.951053 5.121207 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448415 4.657969 8.147847 5.913280 5.173163 45 H 9.206910 9.459473 2.733620 10.582634 10.810523 46 H 7.469888 6.706735 2.674711 8.704230 8.043516 47 H 11.248030 11.131846 4.647537 12.615374 12.512411 48 H 9.895481 8.926657 4.628922 11.105404 10.232203 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712880 8.830676 0.000000 24 C 8.028240 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218706 8.241807 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261163 27 C 8.382002 3.777855 9.803213 1.404061 8.287379 28 C 10.112863 4.392608 12.197012 2.426395 10.192226 29 C 9.577005 4.954259 11.044808 2.426735 9.312303 30 C 10.389572 5.209923 12.190053 2.806827 10.223139 31 C 11.663334 6.608853 13.463949 4.230191 11.362454 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777020 6.106455 4.772143 3.893295 34 H 2.650068 4.434961 5.188847 6.037256 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714256 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226427 39 H 4.611272 7.203512 3.373359 7.386064 4.187788 40 H 4.581695 8.530118 2.162898 10.014566 5.867304 41 H 5.565446 9.384183 2.144949 9.807392 5.254256 42 H 1.081384 6.873341 4.810265 8.373899 3.149074 43 H 7.545069 1.080708 9.798832 2.938034 8.440602 44 H 3.132561 8.506065 5.763926 8.849470 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474915 46 H 7.863997 4.051314 8.925874 2.148174 7.685903 47 H 10.907806 5.048991 13.172307 3.409716 11.036821 48 H 10.013954 5.899611 11.226272 3.410419 9.559586 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789124 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714569 3.715104 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236432 6.894892 6.474090 7.219178 34 H 6.980386 6.633227 8.245192 7.952943 8.684994 35 H 6.244668 4.596285 7.172962 5.787402 6.985017 36 H 7.692285 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374736 7.590538 6.620420 7.638533 38 H 6.927973 5.495554 7.831684 6.592098 7.692068 39 H 8.742162 7.056899 9.650060 8.146681 9.392399 40 H 11.161031 10.312164 12.409030 11.648302 12.641436 41 H 11.164566 9.507678 12.113039 10.597530 11.862560 42 H 9.276322 8.867379 10.476944 10.115794 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868005 8.764092 10.700653 9.687230 10.624393 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879203 4.030806 2.561803 3.493656 3.465203 39 H 10.550867 4.311733 4.500791 4.652723 3.455630 40 H 14.000542 4.536938 6.138550 4.707838 6.437702 41 H 13.013050 5.810682 6.567383 6.204398 5.485200 42 H 12.186646 4.674165 3.656043 2.544609 6.692923 43 H 6.607810 5.157017 4.584910 5.189840 5.964425 44 H 11.681127 6.870129 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822085 6.887207 6.744228 46 H 4.593752 5.574948 4.866231 6.221981 3.671388 47 H 2.674452 8.946576 7.720604 9.031735 8.214098 48 H 2.673212 8.048942 7.045416 8.554817 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717389 2.499240 4.300345 42 H 6.157392 6.977090 4.550429 5.269242 4.181148 43 H 6.856023 5.696150 6.559567 8.254970 9.369477 44 H 7.139972 8.291926 3.748341 4.556133 6.652795 45 H 8.034674 6.818795 7.355957 9.205183 11.167687 46 H 5.409672 4.672191 4.714334 6.089522 9.581555 47 H 9.744998 8.545770 8.813010 10.686482 13.296459 48 H 7.740520 6.970332 6.780019 8.170730 12.014615 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465282 4.165525 9.284434 0.000000 45 H 11.571784 9.171218 2.215395 10.155158 0.000000 46 H 8.520330 8.398045 4.799521 8.139401 4.297821 47 H 13.148047 11.231541 4.669563 11.549700 2.454430 48 H 10.575613 10.628688 6.335642 9.836921 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935747 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094328206 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1526 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000297 -0.000004153 -0.000002034 2 9 -0.000000182 -0.000003023 -0.000002041 3 9 0.000000275 0.000001969 -0.000002450 4 8 0.000000148 0.000001937 0.000000718 5 7 -0.000000282 -0.000001552 0.000002989 6 7 0.000000049 -0.000000235 -0.000001226 7 7 -0.000000091 0.000000144 0.000004297 8 7 -0.000000357 -0.000001655 0.000005098 9 7 0.000000119 0.000003286 0.000002474 10 6 -0.000000014 0.000000044 -0.000000280 11 6 0.000000048 -0.000000490 -0.000002349 12 6 -0.000000238 -0.000001879 0.000001281 13 6 0.000000076 0.000000581 -0.000000842 14 6 0.000000283 0.000001472 -0.000003808 15 6 -0.000000024 -0.000001383 -0.000001830 16 6 -0.000000029 -0.000000963 -0.000001740 17 6 0.000000264 0.000002625 -0.000000604 18 6 -0.000000105 -0.000001527 -0.000000859 19 6 0.000000046 -0.000000564 -0.000002261 20 6 0.000000330 0.000003125 -0.000001114 21 6 -0.000000404 -0.000002617 0.000003512 22 6 -0.000000285 -0.000003667 -0.000001236 23 6 0.000000217 0.000001517 -0.000001940 24 6 -0.000000066 -0.000000516 -0.000000139 25 6 -0.000000207 0.000000013 0.000005576 26 6 -0.000000254 -0.000001754 0.000000269 27 6 0.000000081 0.000001710 0.000000194 28 6 -0.000000150 -0.000000800 0.000001176 29 6 0.000000005 0.000002689 0.000000662 30 6 -0.000000047 0.000001437 0.000001266 31 6 0.000000664 0.000002620 0.000001658 32 1 -0.000000046 -0.000001751 -0.000003195 33 1 -0.000000265 -0.000001974 0.000001961 34 1 -0.000000332 -0.000003408 0.000000517 35 1 0.000000372 0.000002746 -0.000002991 36 1 0.000000363 0.000002106 -0.000004211 37 1 0.000000307 0.000001064 -0.000005300 38 1 0.000000111 0.000001921 0.000002165 39 1 0.000000351 0.000003847 0.000000052 40 1 -0.000000048 -0.000001813 -0.000002911 41 1 0.000000471 0.000004736 -0.000000887 42 1 -0.000000485 -0.000004048 0.000002614 43 1 -0.000000433 -0.000004991 -0.000001063 44 1 -0.000000150 0.000001218 0.000006779 45 1 -0.000000308 -0.000003461 0.000000038 46 1 0.000000277 0.000002680 -0.000000182 47 1 -0.000000159 -0.000001717 0.000001244 48 1 0.000000403 0.000004458 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000043 Search for a local minimum. Step number 56 out of a maximum of 270 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 18 19 56 Trust test= 0.00D+00 RLast= 9.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00516 0.00538 Eigenvalues --- 0.00761 0.00991 0.01406 0.01455 0.01551 Eigenvalues --- 0.01642 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02127 0.02143 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02342 Eigenvalues --- 0.02412 0.02465 0.02833 0.03352 0.03891 Eigenvalues --- 0.04608 0.04953 0.05190 0.05433 0.05628 Eigenvalues --- 0.05672 0.05881 0.06509 0.06850 0.07005 Eigenvalues --- 0.07695 0.07818 0.08428 0.09246 0.12761 Eigenvalues --- 0.14492 0.15366 0.15827 0.15982 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16021 Eigenvalues --- 0.16041 0.16043 0.16175 0.16338 0.17070 Eigenvalues --- 0.17888 0.19078 0.19425 0.20956 0.22026 Eigenvalues --- 0.22463 0.22851 0.23255 0.23430 0.23812 Eigenvalues --- 0.24128 0.24388 0.24851 0.24929 0.24983 Eigenvalues --- 0.25264 0.25474 0.26052 0.26578 0.27307 Eigenvalues --- 0.27562 0.28981 0.29401 0.30452 0.30645 Eigenvalues --- 0.31931 0.32688 0.33179 0.33790 0.34459 Eigenvalues --- 0.34465 0.34556 0.34597 0.34901 0.35281 Eigenvalues --- 0.35348 0.35383 0.35412 0.35520 0.35551 Eigenvalues --- 0.35648 0.35819 0.35850 0.36072 0.36377 Eigenvalues --- 0.36995 0.39648 0.41497 0.42277 0.42423 Eigenvalues --- 0.42864 0.43006 0.44780 0.45229 0.46119 Eigenvalues --- 0.46368 0.46672 0.46941 0.47097 0.47467 Eigenvalues --- 0.47887 0.48395 0.48780 0.50769 0.51361 Eigenvalues --- 0.52206 0.52935 0.54600 0.55296 0.59797 Eigenvalues --- 0.63445 0.65423 1.22061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.21226623D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41330295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87576 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 0.00000 0.00000 0.00000 0.00000 2.25105 A60 2.06809 0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 0.00000 0.00000 0.00000 0.00000 2.01545 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 -0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 0.00000 0.00000 2.11162 A70 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.350042D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561515 -1.046526 1.719352 3 9 0 -6.948024 -0.992606 -1.521168 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790642 -0.215519 8 7 0 -3.938107 3.410170 0.846234 9 7 0 8.794185 0.587667 -1.735465 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121891 20 6 0 -4.766162 -0.362332 -2.155029 21 6 0 -3.399741 2.371830 1.469608 22 6 0 2.418075 -1.093436 2.365071 23 6 0 -5.660647 -0.795963 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068354 3.618017 -0.172630 26 6 0 5.138297 -0.426763 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369618 -0.127902 0.707345 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336498 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199251 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965654 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381902 -0.694752 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718143 0.170981 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186786 -3.168839 42 1 0 -3.783291 1.870614 2.347710 43 1 0 3.092247 -1.057007 3.208927 44 1 0 -3.189119 4.403490 -0.905457 45 1 0 5.064232 -0.544441 2.339141 46 1 0 3.253508 -0.527639 -1.558584 47 1 0 7.242976 -0.014851 1.340722 48 1 0 5.450787 0.006657 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053788 2.984355 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805656 4.561949 6.340272 2.859952 1.361111 8 N 6.986592 4.557006 5.835120 4.799866 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818196 5.004308 15 C 1.755722 4.177059 7.841663 2.980875 4.315639 16 C 5.210150 1.357045 3.592753 3.735860 3.312714 17 C 6.203378 3.617776 3.614998 2.755154 3.620468 18 C 2.543079 6.291350 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431283 5.731883 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931924 5.057744 6.174807 4.064953 2.089880 26 C 4.687851 8.733812 12.415658 6.486654 7.791982 27 C 4.985234 8.162060 11.110502 5.012884 7.061426 28 C 6.062761 10.024740 13.530467 7.443889 8.885470 29 C 6.297773 9.529118 12.338023 6.195478 8.249807 30 C 6.763754 10.391498 13.503796 7.325878 9.098868 31 C 8.182476 11.784107 14.765672 8.563698 10.369304 32 H 2.792872 2.385044 6.102257 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198957 36 H 4.846393 3.915631 5.432272 3.124061 5.125781 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329279 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637767 2.992277 5.760362 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059936 6.589516 44 H 7.884546 6.060609 6.605022 4.668869 3.130892 45 H 4.405095 8.662548 12.625257 6.918087 7.887997 46 H 4.927899 7.580149 10.212191 4.181317 6.528141 47 H 6.756032 10.860236 14.509682 8.450806 9.721804 48 H 7.127419 10.038259 12.483518 6.420734 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150724 13.294471 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431635 3.608394 10.608035 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976520 5.407380 6.876422 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539492 16 C 5.548803 4.138995 4.253948 12.994067 2.566546 17 C 5.484103 3.630540 4.466853 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025231 4.696821 14.280632 3.858757 20 C 6.819284 4.602870 4.891322 13.600057 3.841600 21 C 6.176889 2.211264 1.325362 12.733718 3.512917 22 C 2.318863 6.444837 7.936648 7.765005 4.747941 23 C 7.395702 5.194953 4.979771 14.531206 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567372 25 C 6.593858 1.327926 1.355638 12.342824 4.069004 26 C 3.742647 7.995568 9.862886 4.835583 6.807048 27 C 2.837416 6.982964 9.105796 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515379 7.935259 29 C 4.221914 8.043590 10.216129 3.514539 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469227 10.142982 12.272902 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656094 2.161797 34 H 4.066326 3.309062 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080531 9.272647 2.816348 36 H 4.023612 5.499754 6.754242 11.014818 2.759721 37 H 3.183609 6.416945 7.837747 10.016602 3.494623 38 H 3.848337 2.036585 4.123375 9.901216 1.933704 39 H 5.242429 3.559253 4.831637 11.546880 2.716102 40 H 7.614825 5.836088 5.196226 15.125958 4.720012 41 H 7.550368 5.200722 5.515765 13.995669 4.713456 42 H 6.480140 3.238615 2.156069 13.285751 3.897740 43 H 3.361917 7.264604 8.658168 7.724252 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245318 9.945342 5.638851 7.038490 46 H 2.460985 6.382498 8.544520 5.654582 5.007839 47 H 5.844810 9.812813 11.704354 3.497458 8.886342 48 H 4.853801 8.323781 10.556307 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687512 8.310154 6.611643 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972251 29 C 6.590682 7.325265 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456576 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056529 3.427959 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354346 7.007165 42 H 4.941337 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458154 4.456003 4.813002 7.234620 7.034388 45 H 6.337562 6.752522 8.532618 6.954120 4.842866 46 H 4.582059 5.547088 6.332713 4.472201 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836955 8.700505 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127221 6.924783 4.114054 4.741386 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128328 7.414530 5.156519 4.759794 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803014 3.759300 10.792925 10.149084 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555458 4.597587 4.284933 5.519837 5.550931 38 H 3.973737 2.853456 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307956 4.620657 7.161733 3.951050 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657965 8.147850 5.913274 5.173157 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248029 11.131846 4.647537 12.615373 12.512410 48 H 9.895483 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218701 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803214 1.404061 8.287388 28 C 10.112867 4.392608 12.197012 2.426395 10.192231 29 C 9.577013 4.954259 11.044809 2.426735 9.312313 30 C 10.389578 5.209923 12.190054 2.806827 10.223147 31 C 11.663342 6.608854 13.463950 4.230191 11.362464 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772146 3.893295 34 H 2.650069 4.434961 5.188847 6.037258 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949608 5.809703 4.298699 6.363653 6.447134 37 H 6.865301 4.714256 5.933462 5.295562 7.529806 38 H 3.740004 5.586802 5.063545 5.680810 3.226426 39 H 4.611271 7.203512 3.373359 7.386065 4.187785 40 H 4.581690 8.530118 2.162898 10.014566 5.867299 41 H 5.565444 9.384183 2.144949 9.807392 5.254252 42 H 1.081384 6.873342 4.810262 8.373902 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440603 44 H 3.132561 8.506067 5.763920 8.849475 1.081012 45 H 8.994419 2.702632 11.292886 2.164335 9.474914 46 H 7.864006 4.051314 8.925875 2.148174 7.685914 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013964 5.899611 11.226274 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747129 5.236439 6.894895 6.474096 7.219183 34 H 6.980386 6.633231 8.245192 7.952946 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284693 8.739567 7.524159 8.673878 37 H 6.527692 5.374732 7.590538 6.620416 7.638530 38 H 6.927972 5.495559 7.831685 6.592103 7.692071 39 H 8.742162 7.056901 9.650060 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164565 9.507680 12.113039 10.597531 11.862561 42 H 9.276323 8.867385 10.476947 10.115801 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764102 10.700658 9.687242 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561801 3.493656 3.465204 39 H 10.550869 4.311733 4.500791 4.652724 3.455630 40 H 14.000544 4.536937 6.138549 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204399 5.485199 42 H 12.186652 4.674162 3.656044 2.544609 6.692921 43 H 6.607811 5.157017 4.584911 5.189839 5.964425 44 H 11.681138 6.870126 4.781375 5.187313 7.118402 45 H 4.579988 6.829765 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674453 8.946577 7.720605 9.031735 8.214098 48 H 2.673213 8.048941 7.045425 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157389 6.977088 4.550429 5.269241 4.181144 43 H 6.856023 5.696150 6.559566 8.254970 9.369477 44 H 7.139969 8.291924 3.748340 4.556129 6.652789 45 H 8.034674 6.818796 7.355954 9.205182 11.167686 46 H 5.409669 4.672185 4.714342 6.089525 9.581556 47 H 9.744998 8.545771 8.813010 10.686482 13.296459 48 H 7.740518 6.970327 6.780026 8.170733 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465276 4.165525 9.284436 0.000000 45 H 11.571783 9.171217 2.215395 10.155158 0.000000 46 H 8.520332 8.398053 4.799521 8.139413 4.297821 47 H 13.148047 11.231543 4.669563 11.549704 2.454430 48 H 10.575615 10.628696 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095330291 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2446 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000297 -0.000004141 -0.000002029 2 9 -0.000000235 -0.000003004 -0.000002095 3 9 0.000000264 0.000001973 -0.000002463 4 8 0.000000145 0.000001739 0.000000667 5 7 -0.000000287 -0.000001547 0.000003135 6 7 -0.000000015 -0.000000262 -0.000001217 7 7 -0.000000186 0.000000252 0.000004358 8 7 -0.000000341 -0.000001682 0.000005108 9 7 0.000000208 0.000003316 0.000002443 10 6 0.000000026 0.000000024 -0.000000276 11 6 0.000000031 -0.000000491 -0.000002372 12 6 -0.000000196 -0.000001907 0.000001324 13 6 0.000000062 0.000000513 -0.000000856 14 6 0.000000292 0.000001493 -0.000003801 15 6 -0.000000023 -0.000001353 -0.000001897 16 6 -0.000000043 -0.000001006 -0.000001713 17 6 0.000000341 0.000002627 -0.000000556 18 6 -0.000000169 -0.000001518 -0.000000852 19 6 0.000000105 -0.000000548 -0.000002264 20 6 0.000000307 0.000003137 -0.000001164 21 6 -0.000000418 -0.000002582 0.000003474 22 6 -0.000000291 -0.000003688 -0.000001187 23 6 0.000000196 0.000001491 -0.000001851 24 6 -0.000000003 -0.000000508 -0.000000108 25 6 -0.000000190 0.000000065 0.000005495 26 6 -0.000000071 -0.000001709 0.000000231 27 6 0.000000160 0.000001729 0.000000085 28 6 -0.000000122 -0.000000753 0.000000816 29 6 0.000000344 0.000002736 0.000000824 30 6 0.000000119 0.000001483 0.000001249 31 6 0.000000011 0.000002442 0.000001928 32 1 -0.000000027 -0.000001738 -0.000003213 33 1 -0.000000253 -0.000001987 0.000001978 34 1 -0.000000338 -0.000003380 0.000000509 35 1 0.000000373 0.000002745 -0.000002998 36 1 0.000000360 0.000002105 -0.000004216 37 1 0.000000310 0.000001060 -0.000005307 38 1 0.000000077 0.000001948 0.000002169 39 1 0.000000371 0.000003864 0.000000031 40 1 -0.000000050 -0.000001810 -0.000002924 41 1 0.000000469 0.000004739 -0.000000899 42 1 -0.000000462 -0.000004028 0.000002608 43 1 -0.000000419 -0.000004993 -0.000001057 44 1 -0.000000160 0.000001233 0.000006772 45 1 -0.000000336 -0.000003475 0.000000066 46 1 0.000000237 0.000002678 -0.000000189 47 1 -0.000000241 -0.000001733 0.000001215 48 1 0.000000365 0.000004449 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 270 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 18 19 57 Trust test= 0.00D+00 RLast= 9.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00341 0.00516 0.00538 Eigenvalues --- 0.00760 0.00992 0.01406 0.01455 0.01550 Eigenvalues --- 0.01641 0.01808 0.01901 0.02030 0.02042 Eigenvalues --- 0.02111 0.02120 0.02127 0.02142 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02340 Eigenvalues --- 0.02410 0.02465 0.02835 0.03350 0.03889 Eigenvalues --- 0.04612 0.04952 0.05192 0.05429 0.05628 Eigenvalues --- 0.05672 0.05879 0.06506 0.06851 0.07008 Eigenvalues --- 0.07701 0.07813 0.08424 0.09248 0.12762 Eigenvalues --- 0.14490 0.15364 0.15827 0.15982 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16022 Eigenvalues --- 0.16041 0.16043 0.16174 0.16338 0.17072 Eigenvalues --- 0.17898 0.19077 0.19420 0.20964 0.22027 Eigenvalues --- 0.22463 0.22856 0.23225 0.23419 0.23810 Eigenvalues --- 0.24128 0.24388 0.24854 0.24926 0.24978 Eigenvalues --- 0.25263 0.25476 0.26050 0.26578 0.27313 Eigenvalues --- 0.27572 0.28947 0.29396 0.30439 0.30669 Eigenvalues --- 0.31929 0.32692 0.33181 0.33780 0.34460 Eigenvalues --- 0.34465 0.34556 0.34595 0.34901 0.35275 Eigenvalues --- 0.35347 0.35381 0.35413 0.35517 0.35550 Eigenvalues --- 0.35649 0.35821 0.35847 0.36071 0.36377 Eigenvalues --- 0.36979 0.39754 0.41509 0.42289 0.42370 Eigenvalues --- 0.42801 0.43040 0.44812 0.45225 0.46131 Eigenvalues --- 0.46368 0.46671 0.46936 0.47101 0.47475 Eigenvalues --- 0.47894 0.48394 0.48792 0.50776 0.51362 Eigenvalues --- 0.52231 0.52937 0.54590 0.55303 0.59840 Eigenvalues --- 0.63426 0.65482 1.22073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.73643702D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41345219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.255531D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521166 4 8 0 -0.807829 0.398000 -1.195070 5 7 0 -2.256603 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030565 2.790642 -0.215520 8 7 0 -3.938102 3.410174 0.846233 9 7 0 8.794184 0.587672 -1.735464 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410834 -0.970604 15 6 0 0.517308 -1.309250 0.857959 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362333 -2.155028 21 6 0 -3.399737 2.371833 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188321 24 6 0 3.998366 -0.576513 0.455727 25 6 0 -3.068348 3.618020 -0.172631 26 6 0 5.138296 -0.426765 1.262580 27 6 0 4.131801 -0.414480 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490893 0.030171 -0.683363 31 6 0 7.755397 0.336502 -1.260560 32 1 0 -1.480977 -1.970046 1.007379 33 1 0 -0.387935 1.150009 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965657 -1.733770 36 1 0 -1.752111 -2.572894 -1.399690 37 1 0 -0.343197 -3.381905 -0.694752 38 1 0 -1.067579 1.334178 -1.263878 39 1 0 -2.718144 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873116 41 1 0 -5.106335 -0.186787 -3.168838 42 1 0 -3.783288 1.870617 2.347709 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189112 4.403493 -0.905458 45 1 0 5.064232 -0.544445 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242975 -0.014853 1.340723 48 1 0 5.450785 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053790 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123626 4.944736 7 N 5.805657 4.561952 6.340275 2.859954 1.361111 8 N 6.986593 4.557009 5.835125 4.799867 2.196688 9 N 9.349244 12.933277 15.822779 9.619077 11.440159 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910024 6.372441 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835617 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312717 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800617 23 C 7.480815 3.594956 1.344171 4.997544 4.859072 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931925 5.057747 6.174812 4.064955 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791979 27 C 4.985235 8.162060 11.110502 5.012882 7.061421 28 C 6.062761 10.024740 13.530468 7.443889 8.885466 29 C 6.297773 9.529118 12.338023 6.195476 8.249802 30 C 6.763753 10.391498 13.503796 7.325877 9.098863 31 C 8.182476 11.784106 14.765672 8.563697 10.369299 32 H 2.792872 2.385044 6.102258 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900295 2.519959 5.198957 36 H 4.846392 3.915632 5.432273 3.124059 5.125783 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059937 6.589515 44 H 7.884547 6.060612 6.605028 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887996 46 H 4.927899 7.580148 10.212191 4.181314 6.528135 47 H 6.756032 10.860236 14.509683 8.450807 9.721801 48 H 7.127419 10.038258 12.483518 6.420732 8.672133 6 7 8 9 10 6 N 0.000000 7 N 5.282288 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620500 11.150717 13.294464 0.000000 10 C 3.259495 2.981917 4.402388 10.471592 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680476 3.328885 4.134690 11.886325 1.529507 14 C 2.976520 5.407381 6.876424 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138999 4.253952 12.994067 2.566546 17 C 5.484103 3.630543 4.466856 12.256773 2.548535 18 C 1.377969 6.117314 7.905874 6.863435 4.428302 19 C 6.873063 5.025234 4.696825 14.280631 3.858757 20 C 6.819284 4.602873 4.891325 13.600057 3.841600 21 C 6.176887 2.211264 1.325361 12.733712 3.512918 22 C 2.318863 6.444836 7.936647 7.765004 4.747941 23 C 7.395702 5.194957 4.979775 14.531206 4.325187 24 C 2.452673 6.938034 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342816 4.069006 26 C 3.742647 7.995565 9.862882 4.835583 6.807048 27 C 2.837416 6.982958 9.105790 4.835988 5.722003 28 C 4.879060 8.940505 10.898915 3.515378 7.935258 29 C 4.221915 8.043583 10.216122 3.514539 7.022451 30 C 5.079070 8.969633 11.069237 2.592850 8.037407 31 C 6.469227 10.142976 12.272895 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656090 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499755 6.754245 11.014819 2.759721 37 H 3.183610 6.416947 7.837749 10.016603 3.494623 38 H 3.848335 2.036586 4.123376 9.901213 1.933704 39 H 5.242428 3.559255 4.831638 11.546879 2.716102 40 H 7.614825 5.836091 5.196230 15.125957 4.720012 41 H 7.550368 5.200724 5.515768 13.995669 4.713456 42 H 6.480139 3.238615 2.156069 13.285746 3.897741 43 H 3.361917 7.264603 8.658167 7.724251 5.755644 44 H 7.321688 2.102269 2.148509 12.603522 4.910078 45 H 4.100908 8.245316 9.945341 5.638850 7.038490 46 H 2.460985 6.382491 8.544513 5.654582 5.007837 47 H 5.844810 9.812810 11.704350 3.497457 8.886342 48 H 4.853801 8.323773 10.556299 3.495655 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180374 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045389 7.131856 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590683 7.325261 8.410628 6.556542 5.515956 30 C 7.549288 8.154105 9.488077 7.656162 6.312958 31 C 8.920727 9.492054 10.793567 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741893 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034388 45 H 6.337563 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547084 6.332712 4.472203 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836950 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785485 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924781 4.114058 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567087 4.128332 7.414527 5.156524 4.759799 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196401 7.623425 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523744 8.803013 3.759300 10.792925 10.149084 30 C 10.524711 9.993338 4.270606 11.838310 11.359629 31 C 11.873836 11.218353 5.693958 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307958 4.620657 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448414 4.657969 8.147847 5.913279 5.173162 45 H 9.206910 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105405 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028240 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218705 8.241808 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261162 27 C 8.382004 3.777855 9.803214 1.404061 8.287381 28 C 10.112863 4.392608 12.197012 2.426395 10.192226 29 C 9.577007 4.954259 11.044809 2.426735 9.312306 30 C 10.389573 5.209923 12.190054 2.806827 10.223140 31 C 11.663336 6.608854 13.463950 4.230191 11.362456 32 H 4.769403 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777020 6.106455 4.772143 3.893295 34 H 2.650069 4.434961 5.188847 6.037256 4.135309 35 H 6.311273 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714256 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680808 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581694 8.530118 2.162898 10.014566 5.867303 41 H 5.565446 9.384183 2.144949 9.807392 5.254256 42 H 1.081384 6.873341 4.810263 8.373899 3.149074 43 H 7.545068 1.080708 9.798832 2.938033 8.440602 44 H 3.132561 8.506065 5.763925 8.849471 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474913 46 H 7.864000 4.051314 8.925875 2.148174 7.685907 47 H 10.907805 5.048991 13.172307 3.409716 11.036820 48 H 10.013957 5.899611 11.226273 3.410420 9.559590 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236434 6.894892 6.474091 7.219179 34 H 6.980385 6.633228 8.245191 7.952944 8.684994 35 H 6.244669 4.596285 7.172963 5.787402 6.985017 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374735 7.590538 6.620419 7.638532 38 H 6.927972 5.495556 7.831684 6.592100 7.692069 39 H 8.742162 7.056900 9.650060 8.146683 9.392400 40 H 11.161031 10.312164 12.409030 11.648302 12.641436 41 H 11.164566 9.507679 12.113039 10.597531 11.862561 42 H 9.276321 8.867381 10.476944 10.115796 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764095 10.700653 9.687233 10.624395 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545544 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911973 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550869 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437702 41 H 13.013051 5.810682 6.567383 6.204398 5.485200 42 H 12.186647 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681130 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822083 6.887205 6.744228 46 H 4.593753 5.574948 4.866234 6.221983 3.671388 47 H 2.674453 8.946576 7.720603 9.031734 8.214098 48 H 2.673213 8.048942 7.045419 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556132 6.652794 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409671 4.672188 4.714337 6.089523 9.581556 47 H 9.744999 8.545771 8.813010 10.686482 13.296459 48 H 7.740520 6.970330 6.780022 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465281 4.165525 9.284434 0.000000 45 H 11.571784 9.171216 2.215395 10.155156 0.000000 46 H 8.520331 8.398048 4.799521 8.139405 4.297821 47 H 13.148048 11.231540 4.669563 11.549699 2.454430 48 H 10.575615 10.628691 6.335642 9.836926 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094243831 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1271 576. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000307 -0.000004152 -0.000002032 2 9 -0.000000186 -0.000003020 -0.000002061 3 9 0.000000279 0.000001970 -0.000002452 4 8 0.000000154 0.000001925 0.000000721 5 7 -0.000000270 -0.000001585 0.000003011 6 7 0.000000030 -0.000000238 -0.000001210 7 7 -0.000000122 0.000000166 0.000004311 8 7 -0.000000362 -0.000001667 0.000005110 9 7 0.000000181 0.000003303 0.000002447 10 6 -0.000000012 0.000000047 -0.000000287 11 6 0.000000042 -0.000000487 -0.000002340 12 6 -0.000000222 -0.000001891 0.000001279 13 6 0.000000069 0.000000577 -0.000000847 14 6 0.000000285 0.000001472 -0.000003807 15 6 -0.000000028 -0.000001383 -0.000001856 16 6 -0.000000026 -0.000000972 -0.000001701 17 6 0.000000280 0.000002626 -0.000000599 18 6 -0.000000120 -0.000001529 -0.000000868 19 6 0.000000056 -0.000000557 -0.000002277 20 6 0.000000322 0.000003127 -0.000001126 21 6 -0.000000408 -0.000002580 0.000003488 22 6 -0.000000284 -0.000003671 -0.000001224 23 6 0.000000210 0.000001511 -0.000001925 24 6 -0.000000035 -0.000000512 -0.000000131 25 6 -0.000000188 0.000000019 0.000005553 26 6 -0.000000187 -0.000001740 0.000000263 27 6 0.000000122 0.000001724 0.000000142 28 6 -0.000000127 -0.000000779 0.000000997 29 6 0.000000163 0.000002713 0.000000747 30 6 0.000000044 0.000001460 0.000001231 31 6 0.000000318 0.000002532 0.000001806 32 1 -0.000000039 -0.000001751 -0.000003198 33 1 -0.000000266 -0.000001974 0.000001965 34 1 -0.000000337 -0.000003403 0.000000514 35 1 0.000000371 0.000002745 -0.000002990 36 1 0.000000362 0.000002105 -0.000004213 37 1 0.000000306 0.000001063 -0.000005301 38 1 0.000000107 0.000001923 0.000002163 39 1 0.000000343 0.000003845 0.000000051 40 1 -0.000000057 -0.000001814 -0.000002914 41 1 0.000000475 0.000004736 -0.000000881 42 1 -0.000000482 -0.000004052 0.000002620 43 1 -0.000000426 -0.000004990 -0.000001060 44 1 -0.000000154 0.000001218 0.000006782 45 1 -0.000000325 -0.000003467 0.000000053 46 1 0.000000262 0.000002677 -0.000000180 47 1 -0.000000193 -0.000001723 0.000001238 48 1 0.000000380 0.000004451 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000021 Search for a local minimum. Step number 58 out of a maximum of 270 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 18 19 58 Trust test= 0.00D+00 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00516 0.00538 Eigenvalues --- 0.00761 0.00992 0.01406 0.01455 0.01550 Eigenvalues --- 0.01641 0.01808 0.01902 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02127 0.02142 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02339 Eigenvalues --- 0.02411 0.02465 0.02834 0.03351 0.03891 Eigenvalues --- 0.04612 0.04953 0.05193 0.05434 0.05628 Eigenvalues --- 0.05672 0.05881 0.06511 0.06854 0.07006 Eigenvalues --- 0.07700 0.07822 0.08428 0.09246 0.12762 Eigenvalues --- 0.14488 0.15364 0.15823 0.15982 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16022 Eigenvalues --- 0.16041 0.16043 0.16176 0.16331 0.17073 Eigenvalues --- 0.17895 0.19073 0.19425 0.20962 0.22026 Eigenvalues --- 0.22463 0.22852 0.23248 0.23435 0.23814 Eigenvalues --- 0.24123 0.24388 0.24854 0.24925 0.24975 Eigenvalues --- 0.25266 0.25479 0.26050 0.26585 0.27322 Eigenvalues --- 0.27571 0.29003 0.29416 0.30454 0.30670 Eigenvalues --- 0.31926 0.32694 0.33183 0.33773 0.34461 Eigenvalues --- 0.34465 0.34556 0.34595 0.34902 0.35281 Eigenvalues --- 0.35349 0.35382 0.35413 0.35521 0.35551 Eigenvalues --- 0.35649 0.35820 0.35848 0.36070 0.36375 Eigenvalues --- 0.36992 0.39697 0.41511 0.42306 0.42416 Eigenvalues --- 0.42795 0.43025 0.44825 0.45221 0.46126 Eigenvalues --- 0.46369 0.46674 0.46937 0.47098 0.47473 Eigenvalues --- 0.47889 0.48400 0.48804 0.50782 0.51361 Eigenvalues --- 0.52227 0.52935 0.54584 0.55294 0.59854 Eigenvalues --- 0.63424 0.65448 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.77688291D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41392993D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 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3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.963330D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948024 -0.992606 -1.521167 4 8 0 -0.807828 0.398003 -1.195069 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030568 2.790641 -0.215519 8 7 0 -3.938106 3.410171 0.846234 9 7 0 8.794185 0.587668 -1.735464 10 6 0 -1.523821 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163466 -1.786871 18 6 0 2.690140 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362332 -2.155028 21 6 0 -3.399740 2.371831 1.469608 22 6 0 2.418074 -1.093436 2.365071 23 6 0 -5.660647 -0.795963 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068353 3.618018 -0.172630 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131803 -0.414482 -0.932556 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358774 -0.115621 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336499 -1.260560 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387936 1.150011 1.199251 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965655 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381903 -0.694752 38 1 0 -1.067579 1.334181 -1.263876 39 1 0 -2.718144 0.170980 -2.524827 40 1 0 -5.976010 -1.369682 0.873115 41 1 0 -5.106334 -0.186786 -3.168839 42 1 0 -3.783290 1.870614 2.347710 43 1 0 3.092247 -1.057007 3.208927 44 1 0 -3.189118 4.403490 -0.905458 45 1 0 5.064232 -0.544442 2.339141 46 1 0 3.253508 -0.527638 -1.558584 47 1 0 7.242976 -0.014852 1.340723 48 1 0 5.450787 0.006659 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419299 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561949 6.340272 2.859952 1.361111 8 N 6.986593 4.557006 5.835121 4.799866 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818195 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431284 5.731883 4.208860 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679158 11.131250 5.174391 6.776110 25 C 6.931924 5.057744 6.174807 4.064953 2.089880 26 C 4.687851 8.733811 12.415659 6.486654 7.791981 27 C 4.985234 8.162060 11.110502 5.012884 7.061425 28 C 6.062761 10.024740 13.530468 7.443889 8.885469 29 C 6.297773 9.529118 12.338023 6.195478 8.249807 30 C 6.763754 10.391498 13.503796 7.325878 9.098868 31 C 8.182476 11.784106 14.765672 8.563698 10.369303 32 H 2.792872 2.385044 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198957 36 H 4.846393 3.915631 5.432273 3.124061 5.125782 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329279 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637767 2.992278 5.760363 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059936 6.589516 44 H 7.884546 6.060609 6.605022 4.668870 3.130892 45 H 4.405095 8.662548 12.625258 6.918088 7.887997 46 H 4.927899 7.580148 10.212192 4.181317 6.528140 47 H 6.756032 10.860236 14.509683 8.450807 9.721804 48 H 7.127419 10.038259 12.483519 6.420734 8.672138 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150723 13.294470 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477508 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608034 1.545998 13 C 4.680477 3.328882 4.134687 11.886326 1.529507 14 C 2.976520 5.407380 6.876422 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138996 4.253949 12.994067 2.566546 17 C 5.484104 3.630540 4.466854 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873063 5.025231 4.696821 14.280632 3.858757 20 C 6.819284 4.602870 4.891322 13.600058 3.841600 21 C 6.176889 2.211264 1.325361 12.733717 3.512917 22 C 2.318863 6.444837 7.936648 7.765004 4.747941 23 C 7.395703 5.194954 4.979771 14.531207 4.325187 24 C 2.452673 6.938038 8.890093 5.399677 5.567372 25 C 6.593858 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995568 9.862885 4.835583 6.807049 27 C 2.837416 6.982963 9.105795 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515379 7.935259 29 C 4.221914 8.043589 10.216128 3.514539 7.022453 30 C 5.079070 8.969638 11.069243 2.592850 8.037408 31 C 6.469227 10.142982 12.272901 1.169486 9.363197 32 H 3.324357 4.945873 5.916940 10.938191 2.137576 33 H 3.112015 2.718728 4.223346 9.656094 2.161797 34 H 4.066326 3.309063 3.924198 11.200569 2.202360 35 H 2.751996 5.345816 7.080531 9.272648 2.816348 36 H 4.023612 5.499754 6.754243 11.014819 2.759721 37 H 3.183610 6.416946 7.837747 10.016602 3.494623 38 H 3.848336 2.036585 4.123375 9.901216 1.933704 39 H 5.242429 3.559253 4.831637 11.546880 2.716102 40 H 7.614825 5.836088 5.196226 15.125957 4.720012 41 H 7.550368 5.200722 5.515765 13.995670 4.713456 42 H 6.480140 3.238615 2.156069 13.285750 3.897740 43 H 3.361917 7.264604 8.658168 7.724252 5.755644 44 H 7.321690 2.102269 2.148509 12.603531 4.910076 45 H 4.100908 8.245318 9.945342 5.638851 7.038490 46 H 2.460985 6.382497 8.544519 5.654582 5.007838 47 H 5.844810 9.812813 11.704354 3.497458 8.886343 48 H 4.853801 8.323780 10.556306 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687512 8.310154 6.611644 4.721868 27 C 5.226981 6.045392 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590682 7.325264 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056529 3.427958 5.629370 6.493617 41 H 5.621461 5.718232 3.426277 5.354346 7.007166 42 H 4.941338 2.866131 3.708855 6.203396 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458154 4.456004 4.813002 7.234620 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582059 5.547087 6.332713 4.472201 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060795 7.836954 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127222 6.924783 4.114055 4.741387 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567083 4.128328 7.414530 5.156520 4.759795 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554495 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165553 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307956 4.620657 7.161732 3.951050 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657965 8.147850 5.913275 5.173158 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895484 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830675 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218701 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382009 3.777855 9.803214 1.404061 8.287387 28 C 10.112866 4.392608 12.197013 2.426395 10.192230 29 C 9.577012 4.954259 11.044809 2.426735 9.312312 30 C 10.389577 5.209923 12.190054 2.806827 10.223146 31 C 11.663341 6.608854 13.463951 4.230191 11.362463 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772146 3.893295 34 H 2.650069 4.434961 5.188847 6.037257 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504413 36 H 5.949608 5.809703 4.298699 6.363654 6.447134 37 H 6.865302 4.714256 5.933462 5.295563 7.529806 38 H 3.740004 5.586803 5.063545 5.680810 3.226426 39 H 4.611271 7.203512 3.373359 7.386066 4.187785 40 H 4.581691 8.530117 2.162898 10.014566 5.867299 41 H 5.565444 9.384183 2.144949 9.807393 5.254252 42 H 1.081384 6.873341 4.810262 8.373901 3.149074 43 H 7.545069 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506067 5.763920 8.849475 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474915 46 H 7.864005 4.051314 8.925875 2.148174 7.685913 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013963 5.899611 11.226274 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236438 6.894894 6.474095 7.219182 34 H 6.980386 6.633230 8.245192 7.952946 8.684995 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374733 7.590538 6.620417 7.638531 38 H 6.927973 5.495559 7.831685 6.592103 7.692071 39 H 8.742163 7.056902 9.650061 8.146684 9.392401 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276323 8.867384 10.476946 10.115800 10.868924 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764102 10.700658 9.687241 10.624402 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545547 3.311540 0.000000 34 H 10.061053 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561801 3.493656 3.465204 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138549 4.707838 6.437701 41 H 13.013052 5.810682 6.567382 6.204399 5.485200 42 H 12.186651 4.674163 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681137 6.870126 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866238 6.221985 3.671386 47 H 2.674453 8.946576 7.720605 9.031735 8.214098 48 H 2.673213 8.048941 7.045423 8.554821 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480425 6.246387 4.717390 2.499240 4.300345 42 H 6.157390 6.977088 4.550429 5.269241 4.181145 43 H 6.856023 5.696150 6.559566 8.254970 9.369476 44 H 7.139970 8.291924 3.748340 4.556129 6.652789 45 H 8.034674 6.818796 7.355955 9.205183 11.167686 46 H 5.409670 4.672186 4.714342 6.089525 9.581556 47 H 9.744999 8.545771 8.813010 10.686482 13.296459 48 H 7.740519 6.970328 6.780026 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465277 4.165525 9.284436 0.000000 45 H 11.571784 9.171217 2.215395 10.155159 0.000000 46 H 8.520332 8.398052 4.799521 8.139412 4.297821 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575616 10.628695 6.335642 9.836935 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095219882 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3424 3120. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000290 -0.000004145 -0.000002009 2 9 -0.000000244 -0.000002993 -0.000002146 3 9 0.000000278 0.000001975 -0.000002461 4 8 0.000000157 0.000001746 0.000000679 5 7 -0.000000343 -0.000001490 0.000003120 6 7 -0.000000084 -0.000000276 -0.000001193 7 7 -0.000000150 0.000000264 0.000004304 8 7 -0.000000370 -0.000001759 0.000005227 9 7 0.000000208 0.000003320 0.000002443 10 6 0.000000037 0.000000027 -0.000000295 11 6 0.000000037 -0.000000496 -0.000002341 12 6 -0.000000177 -0.000001951 0.000001332 13 6 0.000000043 0.000000511 -0.000000825 14 6 0.000000295 0.000001488 -0.000003797 15 6 0.000000043 -0.000001333 -0.000001969 16 6 -0.000000058 -0.000001022 -0.000001661 17 6 0.000000361 0.000002634 -0.000000566 18 6 -0.000000209 -0.000001530 -0.000000849 19 6 0.000000143 -0.000000536 -0.000002266 20 6 0.000000297 0.000003138 -0.000001181 21 6 -0.000000472 -0.000002550 0.000003488 22 6 -0.000000277 -0.000003686 -0.000001169 23 6 0.000000162 0.000001478 -0.000001826 24 6 0.000000020 -0.000000503 -0.000000101 25 6 -0.000000112 0.000000029 0.000005463 26 6 -0.000000040 -0.000001710 0.000000249 27 6 0.000000119 0.000001728 0.000000064 28 6 -0.000000141 -0.000000762 0.000000823 29 6 0.000000331 0.000002741 0.000000810 30 6 0.000000155 0.000001486 0.000001279 31 6 0.000000033 0.000002447 0.000001913 32 1 -0.000000026 -0.000001735 -0.000003219 33 1 -0.000000254 -0.000001981 0.000001977 34 1 -0.000000336 -0.000003377 0.000000506 35 1 0.000000374 0.000002745 -0.000002999 36 1 0.000000357 0.000002104 -0.000004218 37 1 0.000000307 0.000001065 -0.000005309 38 1 0.000000068 0.000001952 0.000002168 39 1 0.000000373 0.000003865 0.000000028 40 1 -0.000000051 -0.000001808 -0.000002929 41 1 0.000000468 0.000004741 -0.000000907 42 1 -0.000000451 -0.000004019 0.000002580 43 1 -0.000000423 -0.000004992 -0.000001062 44 1 -0.000000166 0.000001253 0.000006757 45 1 -0.000000342 -0.000003475 0.000000059 46 1 0.000000238 0.000002676 -0.000000184 47 1 -0.000000246 -0.000001733 0.000001217 48 1 0.000000359 0.000004450 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000032 Search for a local minimum. Step number 59 out of a maximum of 270 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 18 19 59 Trust test= 0.00D+00 RLast= 5.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00208 0.00339 0.00516 0.00538 Eigenvalues --- 0.00761 0.00992 0.01407 0.01456 0.01549 Eigenvalues --- 0.01641 0.01808 0.01902 0.02031 0.02042 Eigenvalues --- 0.02111 0.02120 0.02127 0.02142 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02338 Eigenvalues --- 0.02409 0.02465 0.02836 0.03348 0.03889 Eigenvalues --- 0.04620 0.04952 0.05195 0.05431 0.05628 Eigenvalues --- 0.05672 0.05880 0.06508 0.06853 0.07010 Eigenvalues --- 0.07706 0.07819 0.08423 0.09248 0.12764 Eigenvalues --- 0.14488 0.15362 0.15821 0.15980 0.16000 Eigenvalues --- 0.16002 0.16006 0.16006 0.16008 0.16026 Eigenvalues --- 0.16041 0.16044 0.16174 0.16332 0.17073 Eigenvalues --- 0.17905 0.19074 0.19423 0.20968 0.22028 Eigenvalues --- 0.22463 0.22862 0.23227 0.23424 0.23819 Eigenvalues --- 0.24121 0.24388 0.24856 0.24921 0.24971 Eigenvalues --- 0.25265 0.25479 0.26047 0.26586 0.27331 Eigenvalues --- 0.27581 0.28973 0.29415 0.30443 0.30690 Eigenvalues --- 0.31925 0.32698 0.33187 0.33765 0.34460 Eigenvalues --- 0.34464 0.34556 0.34594 0.34902 0.35274 Eigenvalues --- 0.35348 0.35379 0.35413 0.35517 0.35551 Eigenvalues --- 0.35650 0.35820 0.35843 0.36069 0.36374 Eigenvalues --- 0.36976 0.39804 0.41519 0.42309 0.42340 Eigenvalues --- 0.42738 0.43070 0.44851 0.45216 0.46142 Eigenvalues --- 0.46377 0.46675 0.46937 0.47101 0.47476 Eigenvalues --- 0.47885 0.48399 0.48826 0.50793 0.51383 Eigenvalues --- 0.52250 0.52938 0.54559 0.55295 0.59932 Eigenvalues --- 0.63436 0.65470 1.22084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.61235553D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41484835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 -0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93248 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 -0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 -0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A72 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A73 2.07346 0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 -0.00000 0.00000 -0.00000 -0.00000 2.09066 A78 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14216 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.886289D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590352 2 9 0 -3.561515 -1.046523 1.719354 3 9 0 -6.948025 -0.992606 -1.521165 4 8 0 -0.807829 0.397999 -1.195072 5 7 0 -2.256603 1.996818 0.866777 6 7 0 1.600752 -1.023362 0.196155 7 7 0 -2.030566 2.790641 -0.215524 8 7 0 -3.938101 3.410175 0.846232 9 7 0 8.794183 0.587675 -1.735462 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501089 0.250385 12 6 0 -1.427889 0.829458 1.089617 13 6 0 -2.985941 -0.386802 -0.484943 14 6 0 -0.760025 -2.410835 -0.970603 15 6 0 0.517308 -1.309250 0.857959 16 6 0 -3.939312 -0.823865 0.435118 17 6 0 -3.439444 -0.163469 -1.786871 18 6 0 2.690139 -0.895107 1.030173 19 6 0 -5.271900 -1.034651 0.121894 20 6 0 -4.766164 -0.362335 -2.155028 21 6 0 -3.399736 2.371835 1.469606 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795964 -1.188320 24 6 0 3.998366 -0.576514 0.455727 25 6 0 -3.068349 3.618019 -0.172633 26 6 0 5.138297 -0.426771 1.262580 27 6 0 4.131800 -0.414473 -0.932554 28 6 0 6.369618 -0.127908 0.707345 29 6 0 5.358771 -0.115611 -1.500266 30 6 0 6.490893 0.030172 -0.683362 31 6 0 7.755397 0.336504 -1.260559 32 1 0 -1.480977 -1.970045 1.007380 33 1 0 -0.387935 1.150010 1.199248 34 1 0 -1.754782 0.369083 2.022756 35 1 0 -0.119991 -1.965658 -1.733769 36 1 0 -1.752111 -2.572895 -1.399689 37 1 0 -0.343198 -3.381905 -0.694750 38 1 0 -1.067580 1.334177 -1.263880 39 1 0 -2.718144 0.170975 -2.524828 40 1 0 -5.976011 -1.369679 0.873118 41 1 0 -5.106335 -0.186791 -3.168838 42 1 0 -3.783285 1.870620 2.347710 43 1 0 3.092247 -1.057010 3.208928 44 1 0 -3.189114 4.403492 -0.905461 45 1 0 5.064234 -0.544457 2.339140 46 1 0 3.253504 -0.527623 -1.558582 47 1 0 7.242977 -0.014864 1.340722 48 1 0 5.450783 0.006676 -2.574345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899456 3.419299 6.053789 2.984357 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944735 7 N 5.805659 4.561950 6.340273 2.859954 1.361111 8 N 6.986594 4.557008 5.835126 4.799868 2.196688 9 N 9.349244 12.933276 15.822779 9.619077 11.440157 10 C 3.769849 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503014 2.910023 6.372441 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988472 4.116498 6.372271 2.818194 5.004309 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342766 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764394 3.431285 5.731887 4.208862 1.345658 22 C 1.710383 6.014535 10.140849 5.030453 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174391 6.776107 25 C 6.931926 5.057745 6.174811 4.064955 2.089881 26 C 4.687851 8.733812 12.415660 6.486657 7.791982 27 C 4.985235 8.162059 11.110501 5.012880 7.061417 28 C 6.062761 10.024740 13.530469 7.443891 8.885469 29 C 6.297773 9.529117 12.338023 6.195474 8.249798 30 C 6.763753 10.391497 13.503796 7.325878 9.098863 31 C 8.182476 11.784105 14.765672 8.563697 10.369298 32 H 2.792872 2.385045 6.102257 3.303264 4.044424 33 H 3.170048 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519959 5.198958 36 H 4.846392 3.915633 5.432274 3.124059 5.125783 37 H 3.965042 4.651825 7.072161 3.841078 5.918627 38 H 5.097822 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766014 5.401418 42 H 5.637768 2.992280 5.760367 4.855229 2.130692 43 H 2.443917 6.818467 11.098873 6.059938 6.589516 44 H 7.884549 6.060611 6.605027 4.668872 3.130892 45 H 4.405094 8.662549 12.625259 6.918093 7.888002 46 H 4.927899 7.580146 10.212190 4.181309 6.528127 47 H 6.756032 10.860236 14.509684 8.450810 9.721805 48 H 7.127419 10.038257 12.483517 6.420729 8.672126 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124447 2.269325 0.000000 9 N 7.620501 11.150716 13.294462 0.000000 10 C 3.259494 2.981917 4.402389 10.471592 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661131 2.431636 3.608394 10.608029 1.545998 13 C 4.680476 3.328884 4.134691 11.886325 1.529507 14 C 2.976520 5.407381 6.876424 10.042856 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253952 12.994066 2.566546 17 C 5.484103 3.630542 4.466858 12.256774 2.548535 18 C 1.377969 6.117316 7.905874 6.863435 4.428302 19 C 6.873063 5.025232 4.696825 14.280631 3.858757 20 C 6.819284 4.602872 4.891328 13.600058 3.841600 21 C 6.176886 2.211264 1.325361 12.733710 3.512919 22 C 2.318863 6.444838 7.936647 7.765004 4.747942 23 C 7.395703 5.194955 4.979776 14.531207 4.325187 24 C 2.452673 6.938035 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342816 4.069006 26 C 3.742647 7.995570 9.862886 4.835583 6.807050 27 C 2.837416 6.982954 9.105785 4.835988 5.722001 28 C 4.879060 8.940509 10.898917 3.515378 7.935259 29 C 4.221915 8.043579 10.216118 3.514539 7.022450 30 C 5.079070 8.969633 11.069236 2.592850 8.037407 31 C 6.469227 10.142976 12.272894 1.169486 9.363196 32 H 3.324357 4.945875 5.916942 10.938191 2.137576 33 H 3.112012 2.718729 4.223346 9.656088 2.161797 34 H 4.066324 3.309063 3.924198 11.200565 2.202360 35 H 2.751997 5.345816 7.080534 9.272649 2.816348 36 H 4.023613 5.499755 6.754246 11.014820 2.759721 37 H 3.183611 6.416946 7.837749 10.016605 3.494623 38 H 3.848336 2.036586 4.123377 9.901213 1.933704 39 H 5.242428 3.559255 4.831641 11.546879 2.716102 40 H 7.614825 5.836090 5.196230 15.125957 4.720012 41 H 7.550368 5.200724 5.515771 13.995670 4.713456 42 H 6.480138 3.238615 2.156069 13.285743 3.897742 43 H 3.361917 7.264605 8.658167 7.724251 5.755645 44 H 7.321688 2.102269 2.148509 12.603522 4.910078 45 H 4.100908 8.245324 9.945347 5.638850 7.038493 46 H 2.460985 6.382483 8.544506 5.654582 5.007833 47 H 5.844810 9.812816 11.704355 3.497457 8.886344 48 H 4.853801 8.323766 10.556292 3.495656 7.400053 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591132 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805432 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406107 5.983028 5.409965 22 C 3.907409 4.485057 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504783 6.180375 26 C 6.160012 6.687513 8.310155 6.611643 4.721868 27 C 5.226982 6.045385 7.131855 5.283641 4.131721 28 C 7.355650 7.865354 9.434779 7.671966 5.972251 29 C 6.590683 7.325258 8.410627 6.556544 5.515956 30 C 7.549288 8.154104 9.488077 7.656163 6.312958 31 C 8.920727 9.492053 10.793567 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150925 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769046 3.741894 39 H 3.743868 3.893914 2.131656 3.593826 4.909425 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621460 5.718232 3.426277 5.354346 7.007166 42 H 4.941339 2.866131 3.708858 6.203398 5.552119 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813006 7.234622 7.034389 45 H 6.337562 6.752526 8.532621 6.954118 4.842866 46 H 4.582060 5.547077 6.332710 4.472206 3.733281 47 H 8.292691 8.715494 10.397218 8.667811 6.866085 48 H 7.060795 7.836945 8.700502 6.854961 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127225 6.924780 4.114058 4.741390 22 C 6.649342 7.239750 1.376702 8.010681 8.519336 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567086 4.128332 7.414528 5.156523 4.759799 26 C 9.123890 9.107477 2.503364 10.490134 10.477717 27 C 8.196400 7.623424 2.482276 9.482935 8.981699 28 C 10.335981 10.121268 3.772450 11.691445 11.500164 29 C 9.523743 8.803012 3.759300 10.792924 10.149084 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873836 11.218353 5.693958 13.172005 12.572905 32 H 2.772116 3.860977 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726597 4.237201 5.201661 35 H 4.538169 3.777496 4.084395 5.554496 4.933054 36 H 3.348055 2.966873 5.334115 4.131625 3.813348 37 H 4.555459 4.597587 4.284934 5.519839 5.550932 38 H 3.973737 2.853454 4.934859 5.020759 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307960 4.620660 7.161729 3.951054 5.121209 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448413 4.657969 8.147849 5.913278 5.173162 45 H 9.206911 9.459475 2.733620 10.582634 10.810524 46 H 7.469887 6.706734 2.674711 8.704229 8.043516 47 H 11.248030 11.131848 4.647537 12.615374 12.512413 48 H 9.895481 8.926657 4.628922 11.105404 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712880 8.830675 0.000000 24 C 8.028239 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218705 8.241809 0.000000 26 C 8.987384 3.009908 11.079731 1.404592 9.261167 27 C 8.382000 3.777855 9.803213 1.404061 8.287377 28 C 10.112865 4.392608 12.197013 2.426395 10.192230 29 C 9.577003 4.954259 11.044808 2.426735 9.312302 30 C 10.389571 5.209923 12.190054 2.806827 10.223140 31 C 11.663334 6.608854 13.463950 4.230191 11.362456 32 H 4.769404 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777021 6.106455 4.772142 3.893295 34 H 2.650068 4.434960 5.188847 6.037255 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504415 36 H 5.949611 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714256 5.933463 5.295564 7.529808 38 H 3.740005 5.586805 5.063544 5.680809 3.226428 39 H 4.611274 7.203513 3.373359 7.386065 4.187789 40 H 4.581694 8.530117 2.162898 10.014566 5.867302 41 H 5.565448 9.384184 2.144949 9.807393 5.254257 42 H 1.081384 6.873340 4.810266 8.373898 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440604 44 H 3.132561 8.506067 5.763924 8.849472 1.081012 45 H 8.994423 2.702631 11.292888 2.164335 9.474921 46 H 7.863993 4.051315 8.925873 2.148174 7.685898 47 H 10.907808 5.048990 13.172308 3.409716 11.036826 48 H 10.013951 5.899611 11.226273 3.410420 9.559583 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517272 8.391077 33 H 5.747129 5.236429 6.894894 6.474087 7.219177 34 H 6.980386 6.633225 8.245191 7.952940 8.684992 35 H 6.244668 4.596287 7.172962 5.787404 6.985018 36 H 7.692285 6.284696 8.739567 7.524161 8.673879 37 H 6.527691 5.374738 7.590538 6.620422 7.638533 38 H 6.927976 5.495553 7.831687 6.592097 7.692070 39 H 8.742164 7.056899 9.650062 8.146682 9.392400 40 H 11.161031 10.312164 12.409030 11.648302 12.641436 41 H 11.164567 9.507679 12.113041 10.597531 11.862561 42 H 9.276322 8.867376 10.476944 10.115791 10.868918 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868010 8.764092 10.700658 9.687230 10.624396 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545542 3.311540 0.000000 34 H 10.061049 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929386 2.486993 4.911974 4.842244 1.770632 38 H 8.879205 4.030806 2.561803 3.493656 3.465203 39 H 10.550869 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013052 5.810681 6.567383 6.204399 5.485200 42 H 12.186644 4.674165 3.656043 2.544609 6.692923 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681130 6.870128 4.781375 5.187313 7.118404 45 H 4.579987 6.829764 5.822089 6.887208 6.744227 46 H 4.593753 5.574949 4.866226 6.221977 3.671391 47 H 2.674452 8.946576 7.720606 9.031736 8.214097 48 H 2.673213 8.048942 7.045413 8.554814 5.969104 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805213 0.000000 39 H 3.118971 4.648926 2.380628 0.000000 40 H 4.945171 6.183515 5.997524 4.953115 0.000000 41 H 4.480425 6.246387 4.717389 2.499240 4.300345 42 H 6.157393 6.977090 4.550430 5.269244 4.181149 43 H 6.856023 5.696150 6.559568 8.254971 9.369476 44 H 7.139972 8.291926 3.748342 4.556134 6.652792 45 H 8.034672 6.818792 7.355961 9.205186 11.167687 46 H 5.409673 4.672194 4.714331 6.089520 9.581554 47 H 9.744998 8.545769 8.813014 10.686484 13.296459 48 H 7.740522 6.970336 6.780017 8.170730 12.014615 41 42 43 44 45 41 H 0.000000 42 H 6.034542 0.000000 43 H 10.423528 7.522344 0.000000 44 H 5.465282 4.165525 9.284437 0.000000 45 H 11.571786 9.171220 2.215395 10.155166 0.000000 46 H 8.520329 8.398041 4.799521 8.139397 4.297821 47 H 13.148050 11.231542 4.669563 11.549707 2.454430 48 H 10.575614 10.628684 6.335642 9.836919 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094015922 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3242 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1658 1521. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000325 -0.000004157 -0.000002052 2 9 -0.000000171 -0.000003036 -0.000001973 3 9 0.000000284 0.000001969 -0.000002439 4 8 0.000000157 0.000001931 0.000000712 5 7 -0.000000191 -0.000001664 0.000003028 6 7 0.000000094 -0.000000225 -0.000001222 7 7 -0.000000176 0.000000141 0.000004401 8 7 -0.000000372 -0.000001579 0.000005012 9 7 0.000000227 0.000003311 0.000002422 10 6 -0.000000014 0.000000055 -0.000000252 11 6 0.000000045 -0.000000476 -0.000002359 12 6 -0.000000240 -0.000001848 0.000001283 13 6 0.000000101 0.000000597 -0.000000946 14 6 0.000000283 0.000001461 -0.000003815 15 6 -0.000000114 -0.000001404 -0.000001794 16 6 0.000000012 -0.000000961 -0.000001720 17 6 0.000000192 0.000002610 -0.000000627 18 6 -0.000000019 -0.000001512 -0.000000867 19 6 -0.000000039 -0.000000578 -0.000002280 20 6 0.000000361 0.000003122 -0.000001063 21 6 -0.000000327 -0.000002605 0.000003443 22 6 -0.000000307 -0.000003668 -0.000001258 23 6 0.000000259 0.000001548 -0.000002032 24 6 -0.000000077 -0.000000512 -0.000000185 25 6 -0.000000246 0.000000066 0.000005551 26 6 -0.000000265 -0.000001757 0.000000279 27 6 0.000000185 0.000001734 0.000000170 28 6 -0.000000090 -0.000000766 0.000001010 29 6 0.000000126 0.000002700 0.000000774 30 6 0.000000051 0.000001472 0.000001129 31 6 0.000000222 0.000002511 0.000001859 32 1 -0.000000044 -0.000001745 -0.000003193 33 1 -0.000000268 -0.000001986 0.000001964 34 1 -0.000000333 -0.000003397 0.000000518 35 1 0.000000372 0.000002746 -0.000002993 36 1 0.000000369 0.000002107 -0.000004209 37 1 0.000000307 0.000001061 -0.000005300 38 1 0.000000111 0.000001907 0.000002161 39 1 0.000000332 0.000003840 0.000000073 40 1 -0.000000063 -0.000001821 -0.000002894 41 1 0.000000482 0.000004730 -0.000000855 42 1 -0.000000493 -0.000004073 0.000002651 43 1 -0.000000420 -0.000004990 -0.000001058 44 1 -0.000000153 0.000001198 0.000006804 45 1 -0.000000311 -0.000003462 0.000000059 46 1 0.000000280 0.000002680 -0.000000178 47 1 -0.000000179 -0.000001723 0.000001257 48 1 0.000000380 0.000004448 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006804 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000025 Search for a local minimum. Step number 60 out of a maximum of 270 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 18 19 60 Trust test= 0.00D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00516 0.00538 Eigenvalues --- 0.00761 0.00992 0.01406 0.01456 0.01550 Eigenvalues --- 0.01642 0.01809 0.01902 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02127 0.02142 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02337 Eigenvalues --- 0.02409 0.02465 0.02834 0.03350 0.03891 Eigenvalues --- 0.04616 0.04953 0.05196 0.05434 0.05628 Eigenvalues --- 0.05672 0.05880 0.06512 0.06856 0.07007 Eigenvalues --- 0.07706 0.07826 0.08430 0.09247 0.12761 Eigenvalues --- 0.14489 0.15364 0.15818 0.15981 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16024 Eigenvalues --- 0.16041 0.16044 0.16177 0.16328 0.17075 Eigenvalues --- 0.17903 0.19071 0.19425 0.20959 0.22026 Eigenvalues --- 0.22463 0.22857 0.23245 0.23444 0.23812 Eigenvalues --- 0.24122 0.24388 0.24860 0.24923 0.24975 Eigenvalues --- 0.25269 0.25484 0.26047 0.26593 0.27337 Eigenvalues --- 0.27576 0.29024 0.29433 0.30465 0.30700 Eigenvalues --- 0.31926 0.32698 0.33189 0.33763 0.34463 Eigenvalues --- 0.34465 0.34556 0.34596 0.34902 0.35280 Eigenvalues --- 0.35349 0.35383 0.35414 0.35524 0.35553 Eigenvalues --- 0.35650 0.35818 0.35852 0.36068 0.36366 Eigenvalues --- 0.37005 0.39730 0.41511 0.42299 0.42408 Eigenvalues --- 0.42808 0.43036 0.44834 0.45216 0.46130 Eigenvalues --- 0.46358 0.46675 0.46939 0.47099 0.47472 Eigenvalues --- 0.47890 0.48405 0.48827 0.50742 0.51389 Eigenvalues --- 0.52210 0.52935 0.54586 0.55290 0.59895 Eigenvalues --- 0.63457 0.65483 1.22067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.60321933D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41258751D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.076005D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046525 1.719353 3 9 0 -6.948024 -0.992605 -1.521167 4 8 0 -0.807828 0.398003 -1.195069 5 7 0 -2.256605 1.996816 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030568 2.790642 -0.215519 8 7 0 -3.938106 3.410170 0.846234 9 7 0 8.794185 0.587668 -1.735464 10 6 0 -1.523821 -0.145862 -0.106064 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427889 0.829457 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760025 -2.410832 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439443 -0.163466 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362332 -2.155028 21 6 0 -3.399740 2.371830 1.469608 22 6 0 2.418074 -1.093436 2.365071 23 6 0 -5.660647 -0.795962 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068353 3.618017 -0.172629 26 6 0 5.138296 -0.426763 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369617 -0.127901 0.707345 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030169 -0.683364 31 6 0 7.755399 0.336499 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150011 1.199250 34 1 0 -1.754782 0.369082 2.022758 35 1 0 -0.119991 -1.965655 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343197 -3.381903 -0.694752 38 1 0 -1.067579 1.334181 -1.263876 39 1 0 -2.718143 0.170980 -2.524827 40 1 0 -5.976011 -1.369681 0.873115 41 1 0 -5.106334 -0.186786 -3.168839 42 1 0 -3.783290 1.870613 2.347710 43 1 0 3.092247 -1.057008 3.208927 44 1 0 -3.189118 4.403490 -0.905457 45 1 0 5.064232 -0.544440 2.339141 46 1 0 3.253508 -0.527639 -1.558584 47 1 0 7.242975 -0.014850 1.340723 48 1 0 5.450787 0.006657 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805656 4.561949 6.340272 2.859953 1.361111 8 N 6.986592 4.557005 5.835120 4.799866 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440163 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818195 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431282 5.731883 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679159 11.131250 5.174391 6.776110 25 C 6.931924 5.057743 6.174807 4.064954 2.089881 26 C 4.687851 8.733812 12.415658 6.486654 7.791980 27 C 4.985235 8.162061 11.110502 5.012883 7.061425 28 C 6.062761 10.024740 13.530467 7.443888 8.885468 29 C 6.297773 9.529118 12.338023 6.195478 8.249807 30 C 6.763754 10.391498 13.503796 7.325878 9.098867 31 C 8.182476 11.784106 14.765672 8.563698 10.369303 32 H 2.792872 2.385044 6.102257 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198957 36 H 4.846393 3.915631 5.432273 3.124061 5.125782 37 H 3.965044 4.651824 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338611 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637767 2.992276 5.760362 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059936 6.589515 44 H 7.884546 6.060608 6.605022 4.668870 3.130892 45 H 4.405095 8.662547 12.625257 6.918087 7.887996 46 H 4.927899 7.580149 10.212192 4.181317 6.528140 47 H 6.756032 10.860236 14.509682 8.450806 9.721802 48 H 7.127419 10.038259 12.483519 6.420734 8.672138 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269326 0.000000 9 N 7.620501 11.150722 13.294470 0.000000 10 C 3.259495 2.981916 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328883 4.134687 11.886326 1.529507 14 C 2.976520 5.407381 6.876422 10.042855 2.541832 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138996 4.253948 12.994067 2.566546 17 C 5.484103 3.630541 4.466854 12.256774 2.548535 18 C 1.377969 6.117316 7.905876 6.863435 4.428303 19 C 6.873063 5.025231 4.696820 14.280631 3.858757 20 C 6.819284 4.602871 4.891322 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733716 3.512917 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194954 4.979771 14.531207 4.325187 24 C 2.452673 6.938037 8.890093 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995567 9.862884 4.835583 6.807048 27 C 2.837416 6.982963 9.105795 4.835988 5.722004 28 C 4.879060 8.940508 10.898917 3.515379 7.935258 29 C 4.221915 8.043589 10.216128 3.514539 7.022453 30 C 5.079070 8.969638 11.069242 2.592850 8.037408 31 C 6.469227 10.142981 12.272901 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112015 2.718728 4.223346 9.656093 2.161797 34 H 4.066325 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499754 6.754243 11.014819 2.759721 37 H 3.183610 6.416946 7.837747 10.016603 3.494623 38 H 3.848336 2.036585 4.123376 9.901216 1.933704 39 H 5.242429 3.559254 4.831637 11.546880 2.716102 40 H 7.614825 5.836088 5.196225 15.125958 4.720012 41 H 7.550368 5.200722 5.515765 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285749 3.897740 43 H 3.361917 7.264604 8.658167 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603530 4.910076 45 H 4.100908 8.245316 9.945341 5.638850 7.038489 46 H 2.460985 6.382498 8.544520 5.654582 5.007839 47 H 5.844810 9.812812 11.704352 3.497458 8.886342 48 H 4.853801 8.323780 10.556306 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409965 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045391 7.131857 5.283638 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590683 7.325264 8.410629 6.556541 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741894 39 H 3.743869 3.893915 2.131656 3.593827 4.909426 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354346 7.007166 42 H 4.941337 2.866131 3.708855 6.203396 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458154 4.456004 4.813002 7.234621 7.034388 45 H 6.337562 6.752521 8.532618 6.954121 4.842866 46 H 4.582060 5.547088 6.332714 4.472201 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836954 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402025 4.127222 6.924782 4.114054 4.741387 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567082 4.128329 7.414529 5.156519 4.759795 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803014 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554495 4.933053 36 H 3.348054 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307955 4.620657 7.161731 3.951049 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448410 4.657965 8.147850 5.913274 5.173158 45 H 9.206909 9.459472 2.733620 10.582633 10.810521 46 H 7.469890 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512410 48 H 9.895484 8.926660 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241811 0.000000 26 C 8.987383 3.009908 11.079730 1.404592 9.261165 27 C 8.382009 3.777855 9.803214 1.404061 8.287387 28 C 10.112865 4.392608 12.197012 2.426395 10.192229 29 C 9.577012 4.954259 11.044809 2.426735 9.312312 30 C 10.389577 5.209923 12.190054 2.806827 10.223146 31 C 11.663340 6.608854 13.463950 4.230191 11.362462 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650069 4.434960 5.188848 6.037256 4.135309 35 H 6.311273 4.899290 5.688986 4.866671 6.504414 36 H 5.949608 5.809704 4.298699 6.363654 6.447134 37 H 6.865301 4.714257 5.933462 5.295563 7.529806 38 H 3.740004 5.586802 5.063545 5.680809 3.226426 39 H 4.611272 7.203512 3.373359 7.386065 4.187785 40 H 4.581690 8.530118 2.162898 10.014566 5.867298 41 H 5.565445 9.384183 2.144949 9.807392 5.254253 42 H 1.081384 6.873340 4.810262 8.373901 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506066 5.763920 8.849475 1.081012 45 H 8.994417 2.702632 11.292886 2.164335 9.474913 46 H 7.864006 4.051314 8.925876 2.148174 7.685914 47 H 10.907806 5.048991 13.172307 3.409716 11.036822 48 H 10.013963 5.899611 11.226274 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236437 6.894893 6.474095 7.219182 34 H 6.980385 6.633230 8.245191 7.952945 8.684995 35 H 6.244669 4.596284 7.172963 5.787401 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673879 37 H 6.527693 5.374733 7.590539 6.620417 7.638531 38 H 6.927972 5.495559 7.831685 6.592103 7.692071 39 H 8.742162 7.056901 9.650060 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164565 9.507680 12.113039 10.597532 11.862561 42 H 9.276322 8.867384 10.476945 10.115800 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868007 8.764102 10.700657 9.687241 10.624401 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545547 3.311540 0.000000 34 H 10.061053 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561801 3.493656 3.465204 39 H 10.550870 4.311733 4.500791 4.652724 3.455630 40 H 14.000544 4.536937 6.138550 4.707839 6.437702 41 H 13.013052 5.810682 6.567382 6.204399 5.485199 42 H 12.186650 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189838 5.964425 44 H 11.681137 6.870126 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822083 6.887203 6.744229 46 H 4.593753 5.574948 4.866239 6.221985 3.671387 47 H 2.674453 8.946577 7.720603 9.031734 8.214099 48 H 2.673213 8.048942 7.045423 8.554821 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945169 6.183514 5.997524 4.953115 0.000000 41 H 4.480425 6.246387 4.717389 2.499240 4.300345 42 H 6.157389 6.977087 4.550429 5.269241 4.181144 43 H 6.856023 5.696150 6.559566 8.254970 9.369476 44 H 7.139970 8.291925 3.748340 4.556130 6.652788 45 H 8.034675 6.818797 7.355954 9.205182 11.167686 46 H 5.409670 4.672186 4.714342 6.089525 9.581556 47 H 9.744999 8.545771 8.813009 10.686482 13.296459 48 H 7.740519 6.970328 6.780026 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465277 4.165525 9.284435 0.000000 45 H 11.571783 9.171215 2.215395 10.155157 0.000000 46 H 8.520332 8.398052 4.799521 8.139413 4.297821 47 H 13.148047 11.231541 4.669563 11.549702 2.454430 48 H 10.575616 10.628695 6.335642 9.836936 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095473260 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3614 2975. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000295 -0.000004140 -0.000002080 2 9 -0.000000196 -0.000003031 -0.000001946 3 9 0.000000279 0.000001968 -0.000002437 4 8 0.000000116 0.000001767 0.000000678 5 7 -0.000000287 -0.000001526 0.000003082 6 7 0.000000080 -0.000000246 -0.000001258 7 7 -0.000000173 0.000000164 0.000004432 8 7 -0.000000356 -0.000001604 0.000005040 9 7 0.000000269 0.000003328 0.000002407 10 6 0.000000044 0.000000039 -0.000000254 11 6 0.000000067 -0.000000500 -0.000002394 12 6 -0.000000254 -0.000001810 0.000001310 13 6 0.000000128 0.000000565 -0.000001002 14 6 0.000000285 0.000001491 -0.000003801 15 6 -0.000000143 -0.000001387 -0.000001776 16 6 0.000000040 -0.000000978 -0.000001756 17 6 0.000000189 0.000002605 -0.000000602 18 6 -0.000000014 -0.000001484 -0.000000836 19 6 -0.000000065 -0.000000587 -0.000002259 20 6 0.000000393 0.000003125 -0.000001044 21 6 -0.000000304 -0.000002677 0.000003472 22 6 -0.000000316 -0.000003687 -0.000001234 23 6 0.000000261 0.000001557 -0.000002051 24 6 -0.000000070 -0.000000510 -0.000000238 25 6 -0.000000234 0.000000078 0.000005516 26 6 -0.000000280 -0.000001746 0.000000254 27 6 0.000000214 0.000001721 0.000000204 28 6 -0.000000064 -0.000000751 0.000000945 29 6 0.000000161 0.000002694 0.000000824 30 6 0.000000108 0.000001494 0.000001099 31 6 0.000000058 0.000002456 0.000001935 32 1 -0.000000035 -0.000001748 -0.000003205 33 1 -0.000000266 -0.000001994 0.000001974 34 1 -0.000000335 -0.000003392 0.000000509 35 1 0.000000373 0.000002747 -0.000002998 36 1 0.000000360 0.000002106 -0.000004215 37 1 0.000000310 0.000001059 -0.000005304 38 1 0.000000089 0.000001937 0.000002167 39 1 0.000000354 0.000003849 0.000000067 40 1 -0.000000056 -0.000001820 -0.000002891 41 1 0.000000476 0.000004730 -0.000000858 42 1 -0.000000485 -0.000004033 0.000002636 43 1 -0.000000416 -0.000004994 -0.000001053 44 1 -0.000000156 0.000001225 0.000006777 45 1 -0.000000311 -0.000003474 0.000000072 46 1 0.000000267 0.000002686 -0.000000176 47 1 -0.000000192 -0.000001727 0.000001244 48 1 0.000000383 0.000004455 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000022 Search for a local minimum. Step number 61 out of a maximum of 270 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 18 19 61 Trust test= 0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00141 0.00209 0.00339 0.00516 0.00538 Eigenvalues --- 0.00760 0.00993 0.01407 0.01456 0.01549 Eigenvalues --- 0.01641 0.01809 0.01902 0.02030 0.02042 Eigenvalues --- 0.02111 0.02121 0.02127 0.02141 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02229 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02335 Eigenvalues --- 0.02408 0.02465 0.02836 0.03348 0.03890 Eigenvalues --- 0.04625 0.04953 0.05197 0.05431 0.05628 Eigenvalues --- 0.05672 0.05880 0.06510 0.06856 0.07011 Eigenvalues --- 0.07711 0.07821 0.08429 0.09247 0.12764 Eigenvalues --- 0.14486 0.15363 0.15828 0.15981 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16022 Eigenvalues --- 0.16041 0.16045 0.16176 0.16330 0.17076 Eigenvalues --- 0.17908 0.19070 0.19425 0.20970 0.22027 Eigenvalues --- 0.22460 0.22859 0.23226 0.23433 0.23802 Eigenvalues --- 0.24130 0.24387 0.24861 0.24928 0.24985 Eigenvalues --- 0.25269 0.25484 0.26048 0.26598 0.27342 Eigenvalues --- 0.27567 0.28992 0.29443 0.30460 0.30717 Eigenvalues --- 0.31928 0.32701 0.33189 0.33755 0.34465 Eigenvalues --- 0.34467 0.34557 0.34598 0.34904 0.35279 Eigenvalues --- 0.35349 0.35384 0.35413 0.35524 0.35552 Eigenvalues --- 0.35649 0.35819 0.35855 0.36066 0.36362 Eigenvalues --- 0.37013 0.39777 0.41494 0.42267 0.42414 Eigenvalues --- 0.42888 0.43028 0.44805 0.45222 0.46139 Eigenvalues --- 0.46354 0.46673 0.46948 0.47098 0.47472 Eigenvalues --- 0.47895 0.48407 0.48822 0.50727 0.51386 Eigenvalues --- 0.52193 0.52937 0.54610 0.55302 0.59893 Eigenvalues --- 0.63431 0.65546 1.22024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.67866157D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41465440D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00486 D85 0.00413 -0.00000 0.00000 -0.00000 -0.00000 0.00413 D86 3.13274 -0.00000 0.00000 -0.00000 -0.00000 3.13274 D87 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D88 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D89 3.13453 0.00000 0.00000 0.00000 0.00000 3.13453 D90 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D91 -0.01159 -0.00000 0.00000 0.00000 0.00000 -0.01158 D92 3.12961 -0.00000 0.00000 0.00000 0.00000 3.12961 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D96 3.13756 -0.00000 0.00000 -0.00000 -0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 -0.00000 0.00000 0.00000 0.00000 3.13960 D102 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.718320D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456144 2.590351 2 9 0 -3.561515 -1.046525 1.719353 3 9 0 -6.948025 -0.992606 -1.521166 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256603 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030566 2.790642 -0.215520 8 7 0 -3.938103 3.410173 0.846234 9 7 0 8.794184 0.587670 -1.735464 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362334 -2.155028 21 6 0 -3.399738 2.371832 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068350 3.618019 -0.172630 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358773 -0.115619 -1.500268 30 6 0 6.490893 0.030170 -0.683363 31 6 0 7.755398 0.336501 -1.260560 32 1 0 -1.480977 -1.970045 1.007378 33 1 0 -0.387935 1.150010 1.199250 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718144 0.170978 -2.524827 40 1 0 -5.976011 -1.369681 0.873116 41 1 0 -5.106335 -0.186788 -3.168838 42 1 0 -3.783288 1.870616 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189115 4.403492 -0.905458 45 1 0 5.064232 -0.544444 2.339141 46 1 0 3.253507 -0.527635 -1.558584 47 1 0 7.242975 -0.014853 1.340723 48 1 0 5.450786 0.006662 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561950 6.340274 2.859954 1.361111 8 N 6.986593 4.557007 5.835124 4.799867 2.196688 9 N 9.349244 12.933277 15.822779 9.619078 11.440161 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116498 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841663 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617776 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342766 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731885 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174391 6.776108 25 C 6.931925 5.057745 6.174811 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791980 27 C 4.985234 8.162060 11.110502 5.012883 7.061422 28 C 6.062761 10.024740 13.530468 7.443889 8.885467 29 C 6.297773 9.529118 12.338023 6.195477 8.249803 30 C 6.763753 10.391498 13.503796 7.325878 9.098865 31 C 8.182476 11.784106 14.765672 8.563698 10.369300 32 H 2.792872 2.385045 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961144 6.900295 2.519959 5.198958 36 H 4.846392 3.915632 5.432273 3.124059 5.125782 37 H 3.965043 4.651824 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319557 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992278 5.760364 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059937 6.589515 44 H 7.884547 6.060611 6.605026 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887996 46 H 4.927899 7.580148 10.212191 4.181315 6.528136 47 H 6.756032 10.860236 14.509683 8.450807 9.721802 48 H 7.127419 10.038258 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620500 11.150719 13.294466 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608032 1.545998 13 C 4.680477 3.328885 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138998 4.253951 12.994067 2.566546 17 C 5.484103 3.630543 4.466856 12.256774 2.548535 18 C 1.377969 6.117315 7.905875 6.863435 4.428303 19 C 6.873063 5.025233 4.696824 14.280631 3.858757 20 C 6.819284 4.602873 4.891325 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733714 3.512918 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194956 4.979774 14.531207 4.325187 24 C 2.452673 6.938036 8.890091 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342819 4.069005 26 C 3.742647 7.995566 9.862883 4.835583 6.807048 27 C 2.837416 6.982960 9.105791 4.835988 5.722003 28 C 4.879060 8.940507 10.898916 3.515379 7.935259 29 C 4.221914 8.043585 10.216124 3.514539 7.022452 30 C 5.079070 8.969635 11.069239 2.592850 8.037407 31 C 6.469227 10.142978 12.272897 1.169486 9.363196 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656091 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023613 5.499755 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016603 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242429 3.559255 4.831639 11.546880 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200724 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285747 3.897740 43 H 3.361917 7.264604 8.658167 7.724252 5.755644 44 H 7.321689 2.102269 2.148509 12.603526 4.910077 45 H 4.100908 8.245317 9.945341 5.638851 7.038490 46 H 2.460985 6.382493 8.544516 5.654582 5.007837 47 H 5.844810 9.812811 11.704351 3.497458 8.886342 48 H 4.853801 8.323776 10.556302 3.495655 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591132 4.895286 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406105 5.983027 5.409965 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590682 7.325262 8.410629 6.556542 5.515956 30 C 7.549288 8.154106 9.488078 7.656162 6.312958 31 C 8.920727 9.492055 10.793567 8.952337 7.719233 32 H 1.095866 2.801213 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909426 40 H 5.173054 5.056530 3.427959 5.629371 6.493618 41 H 5.621460 5.718232 3.426276 5.354346 7.007165 42 H 4.941338 2.866131 3.708856 6.203397 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234622 7.034388 45 H 6.337562 6.752521 8.532619 6.954120 4.842866 46 H 4.582059 5.547085 6.332713 4.472202 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060794 7.836951 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924781 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567085 4.128331 7.414529 5.156523 4.759798 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772449 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835080 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777495 4.084395 5.554495 4.933054 36 H 3.348054 2.966873 5.334115 4.131624 3.813348 37 H 4.555459 4.597587 4.284934 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307957 4.620658 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448413 4.657968 8.147848 5.913278 5.173162 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028241 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218704 8.241809 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261164 27 C 8.382006 3.777855 9.803214 1.404061 8.287384 28 C 10.112864 4.392608 12.197013 2.426395 10.192228 29 C 9.577009 4.954259 11.044809 2.426735 9.312308 30 C 10.389574 5.209923 12.190054 2.806827 10.223143 31 C 11.663338 6.608854 13.463950 4.230191 11.362459 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772144 3.893295 34 H 2.650068 4.434960 5.188847 6.037256 4.135309 35 H 6.311273 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447135 37 H 6.865302 4.714256 5.933463 5.295563 7.529807 38 H 3.740004 5.586804 5.063545 5.680809 3.226427 39 H 4.611273 7.203512 3.373359 7.386065 4.187787 40 H 4.581693 8.530118 2.162898 10.014566 5.867302 41 H 5.565446 9.384183 2.144949 9.807392 5.254256 42 H 1.081384 6.873341 4.810264 8.373900 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506066 5.763924 8.849473 1.081012 45 H 8.994417 2.702632 11.292887 2.164335 9.474913 46 H 7.864002 4.051314 8.925875 2.148174 7.685909 47 H 10.907806 5.048991 13.172307 3.409716 11.036821 48 H 10.013959 5.899611 11.226274 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236435 6.894893 6.474092 7.219180 34 H 6.980385 6.633228 8.245191 7.952944 8.684994 35 H 6.244669 4.596285 7.172963 5.787402 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673879 37 H 6.527693 5.374734 7.590538 6.620418 7.638532 38 H 6.927973 5.495558 7.831685 6.592102 7.692071 39 H 8.742163 7.056901 9.650061 8.146684 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276321 8.867382 10.476944 10.115797 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764098 10.700655 9.687237 10.624398 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545545 3.311540 0.000000 34 H 10.061052 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561803 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707839 6.437702 41 H 13.013052 5.810681 6.567383 6.204399 5.485200 42 H 12.186648 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681133 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822083 6.887204 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671387 47 H 2.674453 8.946576 7.720603 9.031734 8.214098 48 H 2.673213 8.048941 7.045420 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118971 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181146 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556132 6.652792 45 H 8.034674 6.818796 7.355956 9.205183 11.167686 46 H 5.409670 4.672188 4.714339 6.089524 9.581556 47 H 9.744999 8.545771 8.813010 10.686483 13.296459 48 H 7.740519 6.970329 6.780024 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465281 4.165525 9.284435 0.000000 45 H 11.571784 9.171216 2.215395 10.155157 0.000000 46 H 8.520332 8.398049 4.799521 8.139408 4.297821 47 H 13.148048 11.231541 4.669563 11.549701 2.454430 48 H 10.575615 10.628692 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094286069 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3421 3126. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3490 2963. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000294 -0.000004141 -0.000002051 2 9 -0.000000189 -0.000003026 -0.000002035 3 9 0.000000279 0.000001970 -0.000002449 4 8 0.000000138 0.000001908 0.000000720 5 7 -0.000000279 -0.000001559 0.000003001 6 7 0.000000001 -0.000000240 -0.000001238 7 7 -0.000000135 0.000000154 0.000004347 8 7 -0.000000373 -0.000001649 0.000005097 9 7 0.000000231 0.000003318 0.000002427 10 6 0.000000003 0.000000044 -0.000000290 11 6 0.000000056 -0.000000482 -0.000002340 12 6 -0.000000232 -0.000001873 0.000001281 13 6 0.000000081 0.000000572 -0.000000854 14 6 0.000000287 0.000001477 -0.000003808 15 6 -0.000000036 -0.000001390 -0.000001837 16 6 -0.000000037 -0.000000964 -0.000001748 17 6 0.000000274 0.000002625 -0.000000594 18 6 -0.000000126 -0.000001532 -0.000000837 19 6 0.000000045 -0.000000563 -0.000002261 20 6 0.000000326 0.000003125 -0.000001116 21 6 -0.000000372 -0.000002628 0.000003508 22 6 -0.000000297 -0.000003678 -0.000001205 23 6 0.000000210 0.000001512 -0.000001934 24 6 -0.000000042 -0.000000510 -0.000000157 25 6 -0.000000187 0.000000035 0.000005533 26 6 -0.000000137 -0.000001732 0.000000263 27 6 0.000000156 0.000001736 0.000000112 28 6 -0.000000100 -0.000000766 0.000000856 29 6 0.000000280 0.000002733 0.000000834 30 6 0.000000155 0.000001489 0.000001178 31 6 0.000000024 0.000002456 0.000001943 32 1 -0.000000039 -0.000001751 -0.000003199 33 1 -0.000000262 -0.000001981 0.000001967 34 1 -0.000000334 -0.000003410 0.000000517 35 1 0.000000372 0.000002745 -0.000002991 36 1 0.000000362 0.000002105 -0.000004213 37 1 0.000000307 0.000001064 -0.000005302 38 1 0.000000110 0.000001915 0.000002167 39 1 0.000000356 0.000003849 0.000000052 40 1 -0.000000047 -0.000001812 -0.000002913 41 1 0.000000470 0.000004736 -0.000000886 42 1 -0.000000485 -0.000004041 0.000002615 43 1 -0.000000424 -0.000004990 -0.000001056 44 1 -0.000000156 0.000001226 0.000006778 45 1 -0.000000325 -0.000003464 0.000000064 46 1 0.000000248 0.000002672 -0.000000185 47 1 -0.000000229 -0.000001725 0.000001234 48 1 0.000000367 0.000004443 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000016 Search for a local minimum. Step number 62 out of a maximum of 270 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 18 19 62 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00141 0.00211 0.00337 0.00517 0.00538 Eigenvalues --- 0.00760 0.00992 0.01407 0.01456 0.01549 Eigenvalues --- 0.01642 0.01809 0.01902 0.02031 0.02042 Eigenvalues --- 0.02111 0.02121 0.02127 0.02141 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02333 Eigenvalues --- 0.02408 0.02465 0.02835 0.03349 0.03890 Eigenvalues --- 0.04626 0.04953 0.05199 0.05434 0.05628 Eigenvalues --- 0.05672 0.05881 0.06513 0.06858 0.07010 Eigenvalues --- 0.07711 0.07829 0.08431 0.09244 0.12766 Eigenvalues --- 0.14483 0.15363 0.15828 0.15980 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16024 Eigenvalues --- 0.16042 0.16045 0.16178 0.16327 0.17076 Eigenvalues --- 0.17908 0.19068 0.19427 0.20961 0.22027 Eigenvalues --- 0.22459 0.22856 0.23244 0.23446 0.23804 Eigenvalues --- 0.24131 0.24388 0.24860 0.24931 0.24985 Eigenvalues --- 0.25271 0.25485 0.26051 0.26602 0.27348 Eigenvalues --- 0.27567 0.29039 0.29459 0.30467 0.30722 Eigenvalues --- 0.31932 0.32696 0.33190 0.33746 0.34465 Eigenvalues --- 0.34468 0.34557 0.34597 0.34904 0.35283 Eigenvalues --- 0.35351 0.35383 0.35412 0.35523 0.35552 Eigenvalues --- 0.35649 0.35821 0.35854 0.36065 0.36366 Eigenvalues --- 0.37012 0.39746 0.41498 0.42246 0.42384 Eigenvalues --- 0.42880 0.43047 0.44816 0.45227 0.46142 Eigenvalues --- 0.46367 0.46674 0.46950 0.47096 0.47472 Eigenvalues --- 0.47893 0.48412 0.48834 0.50717 0.51380 Eigenvalues --- 0.52204 0.52935 0.54608 0.55295 0.59906 Eigenvalues --- 0.63399 0.65552 1.22004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.25182947D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41210554D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 -0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 0.00000 -1.03729 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0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.467643D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456142 2.590352 2 9 0 -3.561515 -1.046526 1.719352 3 9 0 -6.948023 -0.992606 -1.521169 4 8 0 -0.807828 0.398004 -1.195068 5 7 0 -2.256606 1.996816 0.866782 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790642 -0.215517 8 7 0 -3.938108 3.410169 0.846236 9 7 0 8.794186 0.587665 -1.735465 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829457 1.089621 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760024 -2.410831 -0.970605 15 6 0 0.517308 -1.309248 0.857958 16 6 0 -3.939311 -0.823865 0.435116 17 6 0 -3.439443 -0.163465 -1.786871 18 6 0 2.690140 -0.895105 1.030172 19 6 0 -5.271900 -1.034652 0.121891 20 6 0 -4.766162 -0.362332 -2.155029 21 6 0 -3.399741 2.371829 1.469609 22 6 0 2.418074 -1.093435 2.365071 23 6 0 -5.660646 -0.795962 -1.188323 24 6 0 3.998367 -0.576514 0.455726 25 6 0 -3.068354 3.618018 -0.172627 26 6 0 5.138296 -0.426760 1.262580 27 6 0 4.131804 -0.414487 -0.932556 28 6 0 6.369617 -0.127899 0.707345 29 6 0 5.358775 -0.115627 -1.500269 30 6 0 6.490894 0.030167 -0.683364 31 6 0 7.755399 0.336496 -1.260561 32 1 0 -1.480976 -1.970044 1.007378 33 1 0 -0.387937 1.150011 1.199252 34 1 0 -1.754783 0.369081 2.022759 35 1 0 -0.119991 -1.965653 -1.733770 36 1 0 -1.752110 -2.572891 -1.399691 37 1 0 -0.343196 -3.381902 -0.694753 38 1 0 -1.067579 1.334182 -1.263875 39 1 0 -2.718143 0.170982 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186785 -3.168840 42 1 0 -3.783291 1.870612 2.347711 43 1 0 3.092247 -1.057006 3.208927 44 1 0 -3.189120 4.403491 -0.905454 45 1 0 5.064231 -0.544434 2.339142 46 1 0 3.253510 -0.527645 -1.558585 47 1 0 7.242974 -0.014845 1.340723 48 1 0 5.450789 0.006650 -2.574349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899453 3.419298 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944738 7 N 5.805655 4.561949 6.340272 2.859953 1.361111 8 N 6.986591 4.557005 5.835120 4.799866 2.196688 9 N 9.349244 12.933278 15.822779 9.619078 11.440165 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406331 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818195 5.004308 15 C 1.755722 4.177059 7.841663 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312714 17 C 6.203377 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764391 3.431282 5.731883 4.208860 1.345658 22 C 1.710383 6.014536 10.140849 5.030450 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931923 5.057743 6.174807 4.064954 2.089880 26 C 4.687851 8.733812 12.415658 6.486653 7.791980 27 C 4.985234 8.162061 11.110502 5.012885 7.061429 28 C 6.062761 10.024740 13.530467 7.443888 8.885469 29 C 6.297773 9.529119 12.338024 6.195479 8.249810 30 C 6.763753 10.391499 13.503796 7.325879 9.098869 31 C 8.182475 11.784107 14.765672 8.563698 10.369305 32 H 2.792872 2.385044 6.102257 3.303264 4.044422 33 H 3.170045 3.894468 7.417967 2.544522 2.078350 34 H 3.160222 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198957 36 H 4.846393 3.915631 5.432272 3.124061 5.125782 37 H 3.965044 4.651823 7.072160 3.841079 5.918626 38 H 5.097818 4.559291 6.329278 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338611 3.879394 40 H 6.953780 2.578825 2.611433 5.840565 5.016705 41 H 8.319557 5.198080 2.599228 4.766015 5.401416 42 H 5.637766 2.992276 5.760362 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059935 6.589515 44 H 7.884545 6.060608 6.605022 4.668870 3.130892 45 H 4.405095 8.662547 12.625257 6.918085 7.887994 46 H 4.927899 7.580150 10.212192 4.181320 6.528146 47 H 6.756032 10.860236 14.509682 8.450805 9.721802 48 H 7.127419 10.038260 12.483519 6.420737 8.672144 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269326 0.000000 9 N 7.620500 11.150725 13.294473 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328883 4.134687 11.886326 1.529507 14 C 2.976519 5.407381 6.876422 10.042854 2.541831 15 C 1.301372 4.945010 6.490283 8.878672 2.539491 16 C 5.548804 4.138996 4.253948 12.994067 2.566546 17 C 5.484103 3.630541 4.466854 12.256774 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873064 5.025231 4.696820 14.280632 3.858757 20 C 6.819284 4.602871 4.891322 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733719 3.512917 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395702 5.194954 4.979771 14.531206 4.325187 24 C 2.452673 6.938039 8.890094 5.399676 5.567373 25 C 6.593858 1.327926 1.355638 12.342826 4.069004 26 C 3.742647 7.995566 9.862884 4.835583 6.807048 27 C 2.837416 6.982968 9.105799 4.835988 5.722006 28 C 4.879060 8.940508 10.898918 3.515378 7.935258 29 C 4.221914 8.043593 10.216132 3.514538 7.022454 30 C 5.079070 8.969640 11.069245 2.592850 8.037408 31 C 6.469227 10.142984 12.272904 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656095 2.161797 34 H 4.066326 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080531 9.272647 2.816348 36 H 4.023612 5.499754 6.754242 11.014818 2.759721 37 H 3.183609 6.416946 7.837747 10.016600 3.494623 38 H 3.848337 2.036585 4.123376 9.901217 1.933704 39 H 5.242428 3.559254 4.831637 11.546879 2.716102 40 H 7.614826 5.836088 5.196225 15.125958 4.720012 41 H 7.550368 5.200722 5.515765 13.995669 4.713456 42 H 6.480140 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264603 8.658167 7.724251 5.755644 44 H 7.321691 2.102269 2.148509 12.603533 4.910076 45 H 4.100908 8.245314 9.945338 5.638850 7.038488 46 H 2.460985 6.382504 8.544526 5.654581 5.007841 47 H 5.844810 9.812811 11.704352 3.497457 8.886341 48 H 4.853801 8.323786 10.556312 3.495655 7.400060 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561602 3.647800 1.396624 3.591132 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406103 5.983025 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045394 7.131858 5.283637 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590682 7.325267 8.410630 6.556540 5.515956 30 C 7.549288 8.154109 9.488078 7.656161 6.312958 31 C 8.920727 9.492058 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894076 4.204484 3.055478 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741894 39 H 3.743868 3.893915 2.131656 3.593827 4.909425 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354346 7.007165 42 H 4.941337 2.866131 3.708855 6.203396 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458154 4.456004 4.813002 7.234620 7.034388 45 H 6.337562 6.752519 8.532617 6.954121 4.842866 46 H 4.582059 5.547092 6.332715 4.472199 3.733281 47 H 8.292691 8.715492 10.397216 8.667812 6.866085 48 H 7.060794 7.836958 8.700507 6.854955 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402025 4.127221 6.924783 4.114054 4.741386 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287582 9.147617 25 C 4.567082 4.128329 7.414530 5.156519 4.759795 26 C 9.123889 9.107474 2.503364 10.490133 10.477714 27 C 8.196403 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121266 3.772450 11.691444 11.500161 29 C 9.523746 8.803015 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838311 11.359629 31 C 11.873837 11.218353 5.693957 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554494 4.933052 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550931 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307955 4.620656 7.161732 3.951049 5.121205 43 H 7.562486 8.271601 2.221458 8.915674 9.539874 44 H 5.448410 4.657965 8.147850 5.913274 5.173158 45 H 9.206909 9.459470 2.733620 10.582632 10.810520 46 H 7.469891 6.706740 2.674711 8.704232 8.043520 47 H 11.248029 11.131845 4.647537 12.615373 12.512409 48 H 9.895485 8.926661 4.628922 11.105407 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241813 0.000000 26 C 8.987383 3.009908 11.079729 1.404592 9.261164 27 C 8.382012 3.777855 9.803215 1.404061 8.287392 28 C 10.112866 4.392608 12.197012 2.426395 10.192230 29 C 9.577016 4.954259 11.044810 2.426735 9.312317 30 C 10.389579 5.209923 12.190054 2.806827 10.223148 31 C 11.663343 6.608853 13.463950 4.230191 11.362465 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772147 3.893295 34 H 2.650069 4.434960 5.188848 6.037258 4.135309 35 H 6.311273 4.899290 5.688985 4.866670 6.504414 36 H 5.949608 5.809704 4.298699 6.363653 6.447134 37 H 6.865301 4.714257 5.933462 5.295562 7.529806 38 H 3.740004 5.586802 5.063545 5.680810 3.226426 39 H 4.611272 7.203511 3.373359 7.386065 4.187785 40 H 4.581690 8.530118 2.162898 10.014567 5.867298 41 H 5.565445 9.384183 2.144949 9.807392 5.254253 42 H 1.081384 6.873341 4.810261 8.373902 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506066 5.763920 8.849476 1.081012 45 H 8.994415 2.702632 11.292885 2.164335 9.474910 46 H 7.864011 4.051314 8.925876 2.148174 7.685920 47 H 10.907806 5.048991 13.172306 3.409716 11.036821 48 H 10.013968 5.899611 11.226275 3.410420 9.559605 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747127 5.236441 6.894894 6.474099 7.219184 34 H 6.980385 6.633232 8.245191 7.952948 8.684996 35 H 6.244669 4.596283 7.172963 5.787400 6.985016 36 H 7.692286 6.284693 8.739567 7.524158 8.673878 37 H 6.527693 5.374730 7.590538 6.620414 7.638530 38 H 6.927971 5.495562 7.831684 6.592106 7.692072 39 H 8.742161 7.056902 9.650059 8.146685 9.392400 40 H 11.161031 10.312165 12.409030 11.648304 12.641437 41 H 11.164564 9.507680 12.113038 10.597532 11.862560 42 H 9.276322 8.867387 10.476946 10.115803 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764106 10.700657 9.687246 10.624404 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786434 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929382 2.486993 4.911974 4.842244 1.770632 38 H 8.879208 4.030806 2.561801 3.493656 3.465204 39 H 10.550869 4.311733 4.500791 4.652724 3.455629 40 H 14.000544 4.536937 6.138550 4.707839 6.437701 41 H 13.013051 5.810682 6.567382 6.204399 5.485199 42 H 12.186653 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189838 5.964425 44 H 11.681140 6.870126 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822081 6.887202 6.744229 46 H 4.593753 5.574948 4.866244 6.221989 3.671384 47 H 2.674453 8.946577 7.720603 9.031734 8.214099 48 H 2.673212 8.048941 7.045428 8.554825 5.969098 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157389 6.977087 4.550429 5.269241 4.181144 43 H 6.856024 5.696150 6.559565 8.254969 9.369477 44 H 7.139970 8.291925 3.748340 4.556130 6.652788 45 H 8.034675 6.818798 7.355951 9.205180 11.167686 46 H 5.409668 4.672181 4.714347 6.089527 9.581557 47 H 9.744999 8.545772 8.813008 10.686480 13.296459 48 H 7.740517 6.970324 6.780030 8.170735 12.014618 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465277 4.165525 9.284435 0.000000 45 H 11.571782 9.171214 2.215395 10.155154 0.000000 46 H 8.520333 8.398057 4.799521 8.139420 4.297821 47 H 13.148046 11.231541 4.669563 11.549701 2.454430 48 H 10.575616 10.628700 6.335642 9.836943 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095456450 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1331 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2516 2089. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000306 -0.000004148 -0.000002012 2 9 -0.000000229 -0.000003004 -0.000002107 3 9 0.000000270 0.000001974 -0.000002466 4 8 0.000000146 0.000001759 0.000000680 5 7 -0.000000263 -0.000001571 0.000003113 6 7 -0.000000019 -0.000000267 -0.000001195 7 7 -0.000000177 0.000000265 0.000004321 8 7 -0.000000305 -0.000001670 0.000005071 9 7 0.000000112 0.000003292 0.000002486 10 6 0.000000021 0.000000031 -0.000000296 11 6 0.000000035 -0.000000492 -0.000002353 12 6 -0.000000197 -0.000001917 0.000001308 13 6 0.000000064 0.000000514 -0.000000800 14 6 0.000000290 0.000001492 -0.000003800 15 6 0.000000018 -0.000001342 -0.000001922 16 6 -0.000000075 -0.000001007 -0.000001723 17 6 0.000000357 0.000002634 -0.000000562 18 6 -0.000000192 -0.000001520 -0.000000877 19 6 0.000000132 -0.000000538 -0.000002275 20 6 0.000000279 0.000003132 -0.000001179 21 6 -0.000000452 -0.000002559 0.000003487 22 6 -0.000000276 -0.000003682 -0.000001195 23 6 0.000000185 0.000001480 -0.000001811 24 6 -0.000000018 -0.000000517 -0.000000053 25 6 -0.000000219 0.000000045 0.000005541 26 6 -0.000000086 -0.000001715 0.000000255 27 6 0.000000083 0.000001715 0.000000080 28 6 -0.000000168 -0.000000778 0.000000961 29 6 0.000000236 0.000002726 0.000000734 30 6 0.000000020 0.000001454 0.000001325 31 6 0.000000421 0.000002545 0.000001741 32 1 -0.000000029 -0.000001743 -0.000003214 33 1 -0.000000254 -0.000001976 0.000001979 34 1 -0.000000342 -0.000003384 0.000000511 35 1 0.000000372 0.000002745 -0.000002995 36 1 0.000000358 0.000002104 -0.000004218 37 1 0.000000309 0.000001060 -0.000005307 38 1 0.000000080 0.000001955 0.000002169 39 1 0.000000375 0.000003864 0.000000023 40 1 -0.000000045 -0.000001807 -0.000002931 41 1 0.000000469 0.000004741 -0.000000906 42 1 -0.000000470 -0.000004040 0.000002620 43 1 -0.000000417 -0.000004994 -0.000001054 44 1 -0.000000153 0.000001214 0.000006784 45 1 -0.000000340 -0.000003476 0.000000054 46 1 0.000000233 0.000002678 -0.000000189 47 1 -0.000000212 -0.000001728 0.000001222 48 1 0.000000374 0.000004455 0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000027 Search for a local minimum. Step number 63 out of a maximum of 270 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 18 19 63 Trust test= 0.00D+00 RLast= 9.76D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00339 0.00516 0.00539 Eigenvalues --- 0.00759 0.00993 0.01407 0.01457 0.01549 Eigenvalues --- 0.01641 0.01809 0.01902 0.02031 0.02042 Eigenvalues --- 0.02111 0.02121 0.02127 0.02141 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02332 Eigenvalues --- 0.02407 0.02465 0.02837 0.03346 0.03889 Eigenvalues --- 0.04630 0.04953 0.05200 0.05432 0.05628 Eigenvalues --- 0.05672 0.05881 0.06511 0.06858 0.07013 Eigenvalues --- 0.07716 0.07826 0.08426 0.09247 0.12768 Eigenvalues --- 0.14480 0.15362 0.15826 0.15980 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16025 Eigenvalues --- 0.16042 0.16045 0.16178 0.16324 0.17077 Eigenvalues --- 0.17915 0.19065 0.19427 0.20974 0.22028 Eigenvalues --- 0.22460 0.22865 0.23229 0.23437 0.23811 Eigenvalues --- 0.24131 0.24389 0.24861 0.24927 0.24977 Eigenvalues --- 0.25270 0.25486 0.26050 0.26604 0.27353 Eigenvalues --- 0.27578 0.29015 0.29457 0.30458 0.30743 Eigenvalues --- 0.31933 0.32702 0.33192 0.33739 0.34464 Eigenvalues --- 0.34467 0.34556 0.34595 0.34904 0.35281 Eigenvalues --- 0.35352 0.35381 0.35413 0.35522 0.35553 Eigenvalues --- 0.35649 0.35820 0.35854 0.36062 0.36363 Eigenvalues --- 0.36999 0.39809 0.41516 0.42317 0.42410 Eigenvalues --- 0.42765 0.43051 0.44855 0.45226 0.46119 Eigenvalues --- 0.46358 0.46676 0.46944 0.47100 0.47477 Eigenvalues --- 0.47893 0.48410 0.48839 0.50747 0.51378 Eigenvalues --- 0.52238 0.52938 0.54594 0.55299 0.59937 Eigenvalues --- 0.63398 0.65615 1.22070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.46743026D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41368239D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.890240D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456144 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521166 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256603 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030566 2.790642 -0.215521 8 7 0 -3.938103 3.410173 0.846233 9 7 0 8.794184 0.587671 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155028 21 6 0 -3.399738 2.371833 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068350 3.618019 -0.172631 26 6 0 5.138296 -0.426765 1.262581 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127903 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490893 0.030170 -0.683363 31 6 0 7.755398 0.336501 -1.260559 32 1 0 -1.480977 -1.970045 1.007379 33 1 0 -0.387935 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067579 1.334178 -1.263878 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369681 0.873116 41 1 0 -5.106335 -0.186787 -3.168838 42 1 0 -3.783288 1.870617 2.347709 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189114 4.403492 -0.905458 45 1 0 5.064232 -0.544445 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242975 -0.014854 1.340723 48 1 0 5.450786 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561951 6.340274 2.859954 1.361111 8 N 6.986593 4.557009 5.835124 4.799867 2.196688 9 N 9.349245 12.933277 15.822780 9.619078 11.440160 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372271 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291349 9.970609 4.342765 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174391 6.776108 25 C 6.931925 5.057746 6.174811 4.064955 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791980 27 C 4.985235 8.162060 11.110502 5.012883 7.061422 28 C 6.062761 10.024740 13.530468 7.443890 8.885467 29 C 6.297773 9.529118 12.338024 6.195477 8.249803 30 C 6.763754 10.391498 13.503796 7.325878 9.098865 31 C 8.182476 11.784106 14.765672 8.563698 10.369300 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198958 36 H 4.846392 3.915632 5.432273 3.124059 5.125782 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016707 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760365 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059937 6.589515 44 H 7.884547 6.060612 6.605027 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887997 46 H 4.927899 7.580148 10.212191 4.181315 6.528135 47 H 6.756032 10.860236 14.509683 8.450808 9.721802 48 H 7.127419 10.038258 12.483519 6.420733 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150719 13.294466 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608032 1.545998 13 C 4.680477 3.328885 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138998 4.253952 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117315 7.905875 6.863435 4.428303 19 C 6.873063 5.025233 4.696825 14.280631 3.858757 20 C 6.819284 4.602872 4.891325 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733713 3.512918 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194956 4.979775 14.531207 4.325187 24 C 2.452673 6.938035 8.890091 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342819 4.069006 26 C 3.742647 7.995566 9.862883 4.835583 6.807049 27 C 2.837416 6.982959 9.105790 4.835988 5.722003 28 C 4.879060 8.940507 10.898916 3.515379 7.935259 29 C 4.221915 8.043585 10.216123 3.514539 7.022452 30 C 5.079070 8.969635 11.069239 2.592850 8.037407 31 C 6.469227 10.142978 12.272897 1.169486 9.363197 32 H 3.324357 4.945875 5.916941 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656091 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499755 6.754245 11.014819 2.759721 37 H 3.183610 6.416946 7.837749 10.016603 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242429 3.559255 4.831638 11.546880 2.716102 40 H 7.614825 5.836091 5.196230 15.125957 4.720012 41 H 7.550368 5.200724 5.515768 13.995671 4.713456 42 H 6.480139 3.238615 2.156069 13.285747 3.897741 43 H 3.361917 7.264604 8.658167 7.724251 5.755644 44 H 7.321688 2.102269 2.148509 12.603525 4.910077 45 H 4.100908 8.245318 9.945341 5.638850 7.038490 46 H 2.460985 6.382492 8.544514 5.654582 5.007837 47 H 5.844810 9.812811 11.704351 3.497457 8.886343 48 H 4.853801 8.323774 10.556300 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017825 6.504782 6.180375 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045389 7.131857 5.283639 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590683 7.325262 8.410629 6.556542 5.515956 30 C 7.549288 8.154106 9.488078 7.656162 6.312958 31 C 8.920727 9.492055 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941339 2.866131 3.708857 6.203398 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813005 7.234622 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582060 5.547084 6.332712 4.472203 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836951 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924781 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567086 4.128331 7.414528 5.156523 4.759798 26 C 9.123889 9.107475 2.503364 10.490133 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966873 5.334115 4.131624 3.813348 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620658 7.161731 3.951053 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448413 4.657968 8.147848 5.913278 5.173161 45 H 9.206909 9.459473 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712879 8.830675 0.000000 24 C 8.028241 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218704 8.241809 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261164 27 C 8.382005 3.777855 9.803214 1.404061 8.287383 28 C 10.112864 4.392608 12.197013 2.426395 10.192228 29 C 9.577008 4.954259 11.044809 2.426735 9.312307 30 C 10.389574 5.209923 12.190054 2.806827 10.223142 31 C 11.663337 6.608854 13.463951 4.230191 11.362458 32 H 4.769403 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777021 6.106455 4.772143 3.893295 34 H 2.650069 4.434961 5.188847 6.037256 4.135309 35 H 6.311274 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447136 37 H 6.865303 4.714256 5.933463 5.295564 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203512 3.373359 7.386066 4.187787 40 H 4.581693 8.530117 2.162898 10.014566 5.867303 41 H 5.565446 9.384184 2.144949 9.807393 5.254255 42 H 1.081384 6.873341 4.810264 8.373900 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506066 5.763924 8.849472 1.081012 45 H 8.994418 2.702632 11.292887 2.164335 9.474914 46 H 7.864001 4.051314 8.925875 2.148174 7.685907 47 H 10.907806 5.048990 13.172307 3.409716 11.036821 48 H 10.013958 5.899611 11.226274 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236434 6.894893 6.474092 7.219180 34 H 6.980386 6.633228 8.245191 7.952944 8.684994 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927973 5.495557 7.831685 6.592101 7.692070 39 H 8.742163 7.056901 9.650061 8.146684 9.392401 40 H 11.161030 10.312164 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862562 42 H 9.276321 8.867381 10.476944 10.115796 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764097 10.700655 9.687235 10.624397 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545545 3.311540 0.000000 34 H 10.061052 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000543 4.536937 6.138550 4.707838 6.437702 41 H 13.013053 5.810682 6.567383 6.204398 5.485200 42 H 12.186648 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681132 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866234 6.221983 3.671388 47 H 2.674453 8.946576 7.720604 9.031734 8.214098 48 H 2.673213 8.048942 7.045419 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139972 8.291926 3.748341 4.556132 6.652793 45 H 8.034674 6.818795 7.355956 9.205183 11.167686 46 H 5.409671 4.672188 4.714338 6.089524 9.581556 47 H 9.744998 8.545771 8.813010 10.686483 13.296459 48 H 7.740520 6.970330 6.780023 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423528 7.522345 0.000000 44 H 5.465280 4.165525 9.284435 0.000000 45 H 11.571784 9.171216 2.215395 10.155158 0.000000 46 H 8.520332 8.398048 4.799521 8.139407 4.297821 47 H 13.148048 11.231541 4.669563 11.549701 2.454430 48 H 10.575616 10.628691 6.335642 9.836928 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094105707 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1196 641. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000316 -0.000004154 -0.000002020 2 9 -0.000000201 -0.000003012 -0.000002096 3 9 0.000000278 0.000001973 -0.000002461 4 8 0.000000166 0.000001884 0.000000717 5 7 -0.000000216 -0.000001635 0.000003049 6 7 -0.000000009 -0.000000245 -0.000001191 7 7 -0.000000136 0.000000220 0.000004273 8 7 -0.000000292 -0.000001661 0.000005040 9 7 0.000000172 0.000003304 0.000002454 10 6 -0.000000011 0.000000038 -0.000000296 11 6 0.000000034 -0.000000480 -0.000002327 12 6 -0.000000202 -0.000001925 0.000001281 13 6 0.000000065 0.000000557 -0.000000792 14 6 0.000000290 0.000001473 -0.000003806 15 6 0.000000008 -0.000001372 -0.000001899 16 6 -0.000000078 -0.000000986 -0.000001699 17 6 0.000000329 0.000002634 -0.000000590 18 6 -0.000000171 -0.000001540 -0.000000901 19 6 0.000000116 -0.000000541 -0.000002285 20 6 0.000000278 0.000003129 -0.000001166 21 6 -0.000000481 -0.000002526 0.000003492 22 6 -0.000000277 -0.000003671 -0.000001196 23 6 0.000000195 0.000001488 -0.000001846 24 6 -0.000000012 -0.000000512 -0.000000066 25 6 -0.000000263 0.000000028 0.000005611 26 6 -0.000000086 -0.000001723 0.000000245 27 6 0.000000121 0.000001734 0.000000082 28 6 -0.000000146 -0.000000777 0.000000914 29 6 0.000000269 0.000002737 0.000000762 30 6 0.000000060 0.000001460 0.000001281 31 6 0.000000217 0.000002505 0.000001840 32 1 -0.000000035 -0.000001744 -0.000003205 33 1 -0.000000259 -0.000001970 0.000001969 34 1 -0.000000338 -0.000003396 0.000000518 35 1 0.000000373 0.000002744 -0.000002994 36 1 0.000000362 0.000002105 -0.000004213 37 1 0.000000306 0.000001064 -0.000005303 38 1 0.000000093 0.000001936 0.000002164 39 1 0.000000355 0.000003854 0.000000035 40 1 -0.000000052 -0.000001810 -0.000002926 41 1 0.000000476 0.000004739 -0.000000894 42 1 -0.000000474 -0.000004066 0.000002626 43 1 -0.000000421 -0.000004989 -0.000001054 44 1 -0.000000143 0.000001204 0.000006789 45 1 -0.000000335 -0.000003466 0.000000050 46 1 0.000000246 0.000002673 -0.000000188 47 1 -0.000000221 -0.000001726 0.000001224 48 1 0.000000367 0.000004445 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000019 Search for a local minimum. Step number 64 out of a maximum of 270 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 18 19 64 Trust test= 0.00D+00 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00337 0.00516 0.00539 Eigenvalues --- 0.00760 0.00992 0.01407 0.01457 0.01549 Eigenvalues --- 0.01642 0.01809 0.01903 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02141 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02332 Eigenvalues --- 0.02407 0.02465 0.02836 0.03346 0.03890 Eigenvalues --- 0.04632 0.04954 0.05202 0.05435 0.05628 Eigenvalues --- 0.05672 0.05881 0.06513 0.06859 0.07012 Eigenvalues --- 0.07716 0.07834 0.08428 0.09246 0.12768 Eigenvalues --- 0.14478 0.15361 0.15813 0.15979 0.16000 Eigenvalues --- 0.16002 0.16006 0.16006 0.16008 0.16024 Eigenvalues --- 0.16042 0.16045 0.16179 0.16319 0.17079 Eigenvalues --- 0.17915 0.19061 0.19429 0.20969 0.22027 Eigenvalues --- 0.22461 0.22863 0.23239 0.23450 0.23812 Eigenvalues --- 0.24124 0.24390 0.24863 0.24919 0.24971 Eigenvalues --- 0.25272 0.25488 0.26049 0.26608 0.27360 Eigenvalues --- 0.27582 0.29058 0.29469 0.30465 0.30746 Eigenvalues --- 0.31933 0.32708 0.33195 0.33733 0.34464 Eigenvalues --- 0.34467 0.34556 0.34594 0.34904 0.35282 Eigenvalues --- 0.35352 0.35381 0.35414 0.35522 0.35554 Eigenvalues --- 0.35650 0.35819 0.35856 0.36061 0.36361 Eigenvalues --- 0.37002 0.39774 0.41529 0.42335 0.42408 Eigenvalues --- 0.42702 0.43072 0.44887 0.45220 0.46114 Eigenvalues --- 0.46349 0.46677 0.46939 0.47105 0.47483 Eigenvalues --- 0.47901 0.48412 0.48855 0.50745 0.51382 Eigenvalues --- 0.52246 0.52936 0.54591 0.55293 0.59929 Eigenvalues --- 0.63409 0.65633 1.22105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.62255131D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41300030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 -0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 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-0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.906033D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521166 4 8 0 -0.807828 0.398002 -1.195069 5 7 0 -2.256604 1.996816 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030568 2.790641 -0.215520 8 7 0 -3.938105 3.410171 0.846234 9 7 0 8.794185 0.587669 -1.735464 10 6 0 -1.523821 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439443 -0.163466 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362332 -2.155028 21 6 0 -3.399739 2.371831 1.469608 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795962 -1.188321 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068352 3.618018 -0.172630 26 6 0 5.138297 -0.426764 1.262580 27 6 0 4.131802 -0.414482 -0.932556 28 6 0 6.369617 -0.127902 0.707345 29 6 0 5.358774 -0.115620 -1.500268 30 6 0 6.490894 0.030169 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067579 1.334180 -1.263877 39 1 0 -2.718144 0.170980 -2.524827 40 1 0 -5.976011 -1.369681 0.873116 41 1 0 -5.106335 -0.186786 -3.168839 42 1 0 -3.783289 1.870615 2.347710 43 1 0 3.092247 -1.057008 3.208927 44 1 0 -3.189117 4.403490 -0.905458 45 1 0 5.064232 -0.544442 2.339141 46 1 0 3.253508 -0.527637 -1.558584 47 1 0 7.242975 -0.014852 1.340723 48 1 0 5.450787 0.006660 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419299 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340272 2.859953 1.361111 8 N 6.986592 4.557006 5.835121 4.799866 2.196688 9 N 9.349245 12.933277 15.822780 9.619078 11.440162 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372271 2.818195 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342765 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764393 3.431284 5.731884 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679158 11.131250 5.174391 6.776109 25 C 6.931924 5.057744 6.174808 4.064954 2.089881 26 C 4.687851 8.733811 12.415659 6.486654 7.791981 27 C 4.985235 8.162060 11.110502 5.012883 7.061424 28 C 6.062761 10.024740 13.530468 7.443889 8.885468 29 C 6.297773 9.529118 12.338024 6.195477 8.249805 30 C 6.763754 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784106 14.765672 8.563698 10.369302 32 H 2.792872 2.385044 6.102258 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519960 5.198957 36 H 4.846393 3.915631 5.432273 3.124060 5.125782 37 H 3.965044 4.651823 7.072161 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599229 4.766015 5.401416 42 H 5.637767 2.992278 5.760363 4.855228 2.130692 43 H 2.443917 6.818467 11.098873 6.059936 6.589515 44 H 7.884547 6.060610 6.605023 4.668870 3.130892 45 H 4.405095 8.662547 12.625258 6.918088 7.887996 46 H 4.927899 7.580148 10.212192 4.181316 6.528138 47 H 6.756032 10.860235 14.509683 8.450807 9.721802 48 H 7.127419 10.038259 12.483519 6.420734 8.672137 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150721 13.294468 0.000000 10 C 3.259495 2.981916 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328883 4.134688 11.886326 1.529507 14 C 2.976520 5.407381 6.876422 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138996 4.253949 12.994067 2.566546 17 C 5.484103 3.630540 4.466854 12.256774 2.548535 18 C 1.377969 6.117316 7.905876 6.863435 4.428303 19 C 6.873063 5.025231 4.696821 14.280631 3.858756 20 C 6.819284 4.602870 4.891322 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733715 3.512917 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194954 4.979772 14.531207 4.325187 24 C 2.452673 6.938037 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342822 4.069005 26 C 3.742647 7.995567 9.862884 4.835583 6.807048 27 C 2.837416 6.982962 9.105793 4.835988 5.722004 28 C 4.879060 8.940508 10.898917 3.515379 7.935259 29 C 4.221915 8.043588 10.216126 3.514539 7.022452 30 C 5.079070 8.969637 11.069241 2.592850 8.037408 31 C 6.469227 10.142980 12.272899 1.169486 9.363197 32 H 3.324357 4.945874 5.916940 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066325 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499754 6.754243 11.014819 2.759721 37 H 3.183610 6.416946 7.837747 10.016603 3.494623 38 H 3.848336 2.036585 4.123376 9.901215 1.933704 39 H 5.242429 3.559253 4.831637 11.546880 2.716102 40 H 7.614825 5.836089 5.196227 15.125957 4.720012 41 H 7.550368 5.200722 5.515765 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285748 3.897740 43 H 3.361917 7.264604 8.658167 7.724251 5.755644 44 H 7.321689 2.102269 2.148509 12.603528 4.910076 45 H 4.100908 8.245317 9.945341 5.638850 7.038490 46 H 2.460985 6.382495 8.544518 5.654582 5.007838 47 H 5.844810 9.812812 11.704352 3.497457 8.886342 48 H 4.853801 8.323778 10.556304 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464954 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295417 3.580009 25 C 5.598185 3.472817 4.017823 6.504781 6.180375 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226982 6.045391 7.131857 5.283639 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590683 7.325264 8.410629 6.556542 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433826 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056529 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708856 6.203397 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034388 45 H 6.337562 6.752521 8.532618 6.954120 4.842866 46 H 4.582060 5.547086 6.332713 4.472202 3.733281 47 H 8.292691 8.715492 10.397217 8.667812 6.866085 48 H 7.060795 7.836953 8.700505 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402027 4.127222 6.924782 4.114055 4.741387 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128329 7.414529 5.156520 4.759795 26 C 9.123889 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792926 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307956 4.620657 7.161731 3.951050 5.121205 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448411 4.657965 8.147849 5.913275 5.173158 45 H 9.206909 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706738 2.674711 8.704231 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895484 8.926660 4.628922 11.105406 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830675 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241811 0.000000 26 C 8.987383 3.009908 11.079730 1.404592 9.261165 27 C 8.382007 3.777855 9.803214 1.404061 8.287386 28 C 10.112865 4.392608 12.197013 2.426395 10.192229 29 C 9.577011 4.954259 11.044810 2.426736 9.312310 30 C 10.389576 5.209923 12.190054 2.806827 10.223145 31 C 11.663339 6.608854 13.463951 4.230191 11.362461 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650069 4.434960 5.188847 6.037257 4.135309 35 H 6.311273 4.899289 5.688987 4.866671 6.504414 36 H 5.949609 5.809704 4.298700 6.363654 6.447134 37 H 6.865302 4.714257 5.933463 5.295563 7.529806 38 H 3.740004 5.586803 5.063545 5.680809 3.226426 39 H 4.611272 7.203512 3.373359 7.386065 4.187785 40 H 4.581691 8.530117 2.162898 10.014566 5.867299 41 H 5.565445 9.384183 2.144949 9.807393 5.254253 42 H 1.081384 6.873341 4.810262 8.373901 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506066 5.763921 8.849474 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474914 46 H 7.864004 4.051315 8.925876 2.148174 7.685911 47 H 10.907806 5.048990 13.172307 3.409716 11.036822 48 H 10.013961 5.899611 11.226275 3.410420 9.559596 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236436 6.894893 6.474094 7.219181 34 H 6.980385 6.633229 8.245191 7.952945 8.684995 35 H 6.244669 4.596285 7.172963 5.787402 6.985017 36 H 7.692286 6.284694 8.739567 7.524160 8.673879 37 H 6.527693 5.374734 7.590538 6.620418 7.638532 38 H 6.927972 5.495558 7.831685 6.592102 7.692071 39 H 8.742163 7.056901 9.650060 8.146684 9.392401 40 H 11.161031 10.312165 12.409030 11.648303 12.641436 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276322 8.867383 10.476945 10.115799 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868007 8.764100 10.700657 9.687239 10.624400 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465204 39 H 10.550870 4.311734 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138549 4.707838 6.437702 41 H 13.013052 5.810682 6.567382 6.204399 5.485200 42 H 12.186650 4.674163 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681136 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822083 6.887204 6.744228 46 H 4.593753 5.574948 4.866237 6.221984 3.671387 47 H 2.674453 8.946576 7.720604 9.031734 8.214098 48 H 2.673213 8.048942 7.045422 8.554821 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945169 6.183513 5.997524 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157390 6.977088 4.550429 5.269241 4.181145 43 H 6.856024 5.696150 6.559566 8.254970 9.369476 44 H 7.139970 8.291925 3.748340 4.556130 6.652789 45 H 8.034674 6.818796 7.355954 9.205182 11.167686 46 H 5.409670 4.672187 4.714341 6.089525 9.581556 47 H 9.744999 8.545771 8.813010 10.686482 13.296458 48 H 7.740519 6.970329 6.780025 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465277 4.165525 9.284435 0.000000 45 H 11.571784 9.171216 2.215395 10.155158 0.000000 46 H 8.520332 8.398051 4.799521 8.139411 4.297821 47 H 13.148048 11.231541 4.669563 11.549702 2.454430 48 H 10.575616 10.628694 6.335642 9.836933 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095158212 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3125 591. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000288 -0.000004141 -0.000002084 2 9 -0.000000176 -0.000003048 -0.000001854 3 9 0.000000284 0.000001965 -0.000002419 4 8 0.000000106 0.000001828 0.000000702 5 7 -0.000000400 -0.000001402 0.000002993 6 7 0.000000147 -0.000000227 -0.000001265 7 7 -0.000000197 0.000000029 0.000004598 8 7 -0.000000560 -0.000001583 0.000005201 9 7 0.000000332 0.000003345 0.000002372 10 6 0.000000044 0.000000073 -0.000000252 11 6 0.000000064 -0.000000497 -0.000002400 12 6 -0.000000281 -0.000001738 0.000001340 13 6 0.000000130 0.000000590 -0.000001161 14 6 0.000000282 0.000001474 -0.000003811 15 6 -0.000000231 -0.000001413 -0.000001739 16 6 0.000000167 -0.000000957 -0.000001748 17 6 0.000000073 0.000002581 -0.000000623 18 6 0.000000097 -0.000001476 -0.000000771 19 6 -0.000000202 -0.000000621 -0.000002237 20 6 0.000000498 0.000003126 -0.000000956 21 6 -0.000000081 -0.000002845 0.000003471 22 6 -0.000000315 -0.000003676 -0.000001297 23 6 0.000000296 0.000001614 -0.000002251 24 6 -0.000000114 -0.000000502 -0.000000386 25 6 -0.000000038 0.000000087 0.000005335 26 6 -0.000000448 -0.000001791 0.000000290 27 6 0.000000272 0.000001731 0.000000301 28 6 0.000000020 -0.000000738 0.000000968 29 6 0.000000053 0.000002673 0.000000868 30 6 0.000000092 0.000001503 0.000000965 31 6 -0.000000001 0.000002440 0.000001978 32 1 -0.000000038 -0.000001747 -0.000003199 33 1 -0.000000282 -0.000002016 0.000001972 34 1 -0.000000321 -0.000003391 0.000000499 35 1 0.000000374 0.000002749 -0.000002999 36 1 0.000000365 0.000002107 -0.000004211 37 1 0.000000311 0.000001058 -0.000005303 38 1 0.000000106 0.000001892 0.000002155 39 1 0.000000314 0.000003828 0.000000113 40 1 -0.000000081 -0.000001833 -0.000002855 41 1 0.000000484 0.000004721 -0.000000815 42 1 -0.000000494 -0.000004010 0.000002606 43 1 -0.000000438 -0.000004995 -0.000001081 44 1 -0.000000189 0.000001280 0.000006746 45 1 -0.000000291 -0.000003470 0.000000085 46 1 0.000000315 0.000002691 -0.000000157 47 1 -0.000000150 -0.000001724 0.000001282 48 1 0.000000391 0.000004455 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006746 RMS 0.000002034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000053 Search for a local minimum. Step number 65 out of a maximum of 270 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 18 19 65 Trust test= 0.00D+00 RLast= 4.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00209 0.00335 0.00516 0.00539 Eigenvalues --- 0.00760 0.00993 0.01408 0.01458 0.01548 Eigenvalues --- 0.01642 0.01809 0.01903 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02140 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02330 Eigenvalues --- 0.02409 0.02465 0.02837 0.03345 0.03890 Eigenvalues --- 0.04636 0.04953 0.05203 0.05432 0.05628 Eigenvalues --- 0.05672 0.05881 0.06511 0.06858 0.07015 Eigenvalues --- 0.07723 0.07828 0.08434 0.09245 0.12769 Eigenvalues --- 0.14488 0.15362 0.15837 0.15980 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16009 0.16025 Eigenvalues --- 0.16042 0.16047 0.16180 0.16321 0.17076 Eigenvalues --- 0.17917 0.19065 0.19429 0.20970 0.22028 Eigenvalues --- 0.22458 0.22862 0.23228 0.23445 0.23797 Eigenvalues --- 0.24132 0.24390 0.24865 0.24933 0.24991 Eigenvalues --- 0.25275 0.25490 0.26049 0.26613 0.27365 Eigenvalues --- 0.27567 0.29028 0.29479 0.30475 0.30773 Eigenvalues --- 0.31934 0.32712 0.33198 0.33727 0.34465 Eigenvalues --- 0.34473 0.34557 0.34599 0.34906 0.35280 Eigenvalues --- 0.35352 0.35387 0.35414 0.35533 0.35554 Eigenvalues --- 0.35650 0.35816 0.35852 0.36060 0.36353 Eigenvalues --- 0.37033 0.39810 0.41501 0.42280 0.42436 Eigenvalues --- 0.42966 0.43060 0.44814 0.45227 0.46153 Eigenvalues --- 0.46389 0.46675 0.46961 0.47102 0.47465 Eigenvalues --- 0.47883 0.48419 0.48844 0.50684 0.51367 Eigenvalues --- 0.52181 0.52936 0.54611 0.55307 0.59966 Eigenvalues --- 0.63394 0.65662 1.22023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.63545059D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41508133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 -0.00000 0.00000 -0.00000 -0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 0.00000 0.00000 0.00000 0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87966 D6 -0.80458 -0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 0.00000 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D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.062633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456141 2.590353 2 9 0 -3.561516 -1.046524 1.719353 3 9 0 -6.948023 -0.992609 -1.521169 4 8 0 -0.807829 0.398002 -1.195069 5 7 0 -2.256606 1.996818 0.866779 6 7 0 1.600753 -1.023361 0.196155 7 7 0 -2.030570 2.790642 -0.215520 8 7 0 -3.938106 3.410173 0.846235 9 7 0 8.794185 0.587667 -1.735466 10 6 0 -1.523822 -0.145861 -0.106063 11 6 0 -0.842258 -1.501086 0.250385 12 6 0 -1.427891 0.829459 1.089619 13 6 0 -2.985940 -0.386801 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517308 -1.309247 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439443 -0.163468 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271900 -1.034653 0.121891 20 6 0 -4.766162 -0.362336 -2.155029 21 6 0 -3.399740 2.371833 1.469609 22 6 0 2.418075 -1.093435 2.365072 23 6 0 -5.660646 -0.795965 -1.188323 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068353 3.618019 -0.172630 26 6 0 5.138298 -0.426770 1.262580 27 6 0 4.131801 -0.414476 -0.932555 28 6 0 6.369619 -0.127909 0.707344 29 6 0 5.358773 -0.115615 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755398 0.336498 -1.260561 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150012 1.199250 34 1 0 -1.754784 0.369083 2.022758 35 1 0 -0.119990 -1.965655 -1.733769 36 1 0 -1.752110 -2.572892 -1.399689 37 1 0 -0.343196 -3.381902 -0.694750 38 1 0 -1.067580 1.334180 -1.263878 39 1 0 -2.718143 0.170977 -2.524827 40 1 0 -5.976011 -1.369682 0.873115 41 1 0 -5.106333 -0.186792 -3.168840 42 1 0 -3.783289 1.870617 2.347711 43 1 0 3.092248 -1.057006 3.208928 44 1 0 -3.189119 4.403492 -0.905458 45 1 0 5.064235 -0.544453 2.339140 46 1 0 3.253506 -0.527627 -1.558582 47 1 0 7.242978 -0.014863 1.340721 48 1 0 5.450784 0.006669 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749943 4.687465 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419298 6.053790 2.984357 0.000000 6 N 2.573568 5.382350 8.719618 3.123627 4.944738 7 N 5.805657 4.561949 6.340273 2.859954 1.361111 8 N 6.986593 4.557006 5.835127 4.799868 2.196688 9 N 9.349245 12.933279 15.822778 9.619079 11.440164 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372442 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116498 6.372269 2.818195 5.004309 15 C 1.755722 4.177060 7.841663 2.980875 4.315639 16 C 5.210151 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617776 3.614998 2.755154 3.620470 18 C 2.543079 6.291351 9.970609 4.342766 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582009 21 C 5.764393 3.431284 5.731888 4.208862 1.345658 22 C 1.710383 6.014537 10.140849 5.030452 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679160 11.131250 5.174392 6.776111 25 C 6.931925 5.057744 6.174811 4.064955 2.089880 26 C 4.687851 8.733814 12.415660 6.486657 7.791986 27 C 4.985234 8.162060 11.110501 5.012882 7.061422 28 C 6.062761 10.024742 13.530468 7.443891 8.885473 29 C 6.297773 9.529118 12.338022 6.195476 8.249804 30 C 6.763753 10.391499 13.503795 7.325879 9.098868 31 C 8.182476 11.784107 14.765672 8.563699 10.369304 32 H 2.792872 2.385045 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961144 6.900293 2.519959 5.198958 36 H 4.846392 3.915632 5.432271 3.124060 5.125782 37 H 3.965043 4.651825 7.072159 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397099 4.495181 4.500350 2.338610 3.879395 40 H 6.953780 2.578825 2.611433 5.840565 5.016706 41 H 8.319557 5.198080 2.599228 4.766014 5.401418 42 H 5.637767 2.992278 5.760368 4.855229 2.130692 43 H 2.443917 6.818468 11.098874 6.059937 6.589517 44 H 7.884547 6.060609 6.605026 4.668872 3.130892 45 H 4.405095 8.662551 12.625260 6.918092 7.888004 46 H 4.927899 7.580147 10.212189 4.181312 6.528134 47 H 6.756033 10.860238 14.509684 8.450810 9.721810 48 H 7.127419 10.038258 12.483516 6.420731 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620500 11.150724 13.294471 0.000000 10 C 3.259495 2.981917 4.402388 10.471594 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608034 1.545998 13 C 4.680477 3.328883 4.134691 11.886326 1.529507 14 C 2.976520 5.407381 6.876424 10.042854 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539492 16 C 5.548804 4.138996 4.253951 12.994068 2.566546 17 C 5.484103 3.630542 4.466859 12.256774 2.548535 18 C 1.377969 6.117318 7.905877 6.863435 4.428303 19 C 6.873064 5.025232 4.696825 14.280632 3.858757 20 C 6.819284 4.602872 4.891328 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733717 3.512918 22 C 2.318863 6.444839 7.936648 7.765004 4.747942 23 C 7.395702 5.194955 4.979777 14.531206 4.325187 24 C 2.452673 6.938039 8.890094 5.399677 5.567373 25 C 6.593858 1.327926 1.355638 12.342824 4.069006 26 C 3.742647 7.995573 9.862889 4.835583 6.807051 27 C 2.837416 6.982961 9.105792 4.835988 5.722003 28 C 4.879060 8.940514 10.898922 3.515379 7.935261 29 C 4.221914 8.043587 10.216125 3.514539 7.022451 30 C 5.079070 8.969640 11.069243 2.592850 8.037408 31 C 6.469227 10.142983 12.272902 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112015 2.718729 4.223345 9.656094 2.161797 34 H 4.066326 3.309062 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080533 9.272647 2.816348 36 H 4.023612 5.499754 6.754245 11.014818 2.759721 37 H 3.183610 6.416946 7.837749 10.016601 3.494623 38 H 3.848337 2.036586 4.123377 9.901217 1.933704 39 H 5.242428 3.559256 4.831642 11.546879 2.716102 40 H 7.614826 5.836089 5.196229 15.125958 4.720012 41 H 7.550367 5.200724 5.515772 13.995669 4.713455 42 H 6.480140 3.238615 2.156069 13.285750 3.897741 43 H 3.361917 7.264606 8.658168 7.724252 5.755645 44 H 7.321691 2.102269 2.148509 12.603532 4.910077 45 H 4.100908 8.245326 9.945350 5.638851 7.038493 46 H 2.460985 6.382490 8.544513 5.654582 5.007835 47 H 5.844810 9.812820 11.704360 3.497458 8.886345 48 H 4.853800 8.323775 10.556300 3.495655 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591131 4.895285 18 C 3.667849 4.464956 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741286 4.805432 2.441101 4.652778 6.155469 21 C 4.798617 2.532094 3.406107 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791927 2.435339 23 C 5.077789 5.074175 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598186 3.472817 4.017824 6.504782 6.180375 26 C 6.160012 6.687515 8.310156 6.611642 4.721868 27 C 5.226981 6.045390 7.131856 5.283639 4.131721 28 C 7.355650 7.865357 9.434780 7.671965 5.972252 29 C 6.590682 7.325263 8.410628 6.556541 5.515956 30 C 7.549287 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893915 2.131656 3.593825 4.909425 40 H 5.173054 5.056530 3.427959 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354344 7.007165 42 H 4.941339 2.866131 3.708859 6.203398 5.552120 43 H 4.942723 5.336841 7.144104 5.843057 3.495853 44 H 6.458156 4.456004 4.813005 7.234622 7.034389 45 H 6.337563 6.752528 8.532621 6.954118 4.842866 46 H 4.582059 5.547083 6.332711 4.472203 3.733280 47 H 8.292692 8.715498 10.397219 8.667810 6.866085 48 H 7.060794 7.836951 8.700503 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391140 8.125626 2.427375 0.000000 21 C 3.402029 4.127226 6.924783 4.114058 4.741391 22 C 6.649342 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641018 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287583 9.147617 25 C 4.567085 4.128333 7.414531 5.156522 4.759799 26 C 9.123891 9.107476 2.503364 10.490134 10.477716 27 C 8.196401 7.623425 2.482276 9.482936 8.981699 28 C 10.335982 10.121268 3.772450 11.691446 11.500163 29 C 9.523744 8.803012 3.759300 10.792925 10.149083 30 C 10.524712 9.993339 4.270605 11.838311 11.359629 31 C 11.873837 11.218353 5.693958 13.172006 12.572904 32 H 2.772116 3.860977 4.307461 4.003767 4.835080 33 H 4.134290 4.466972 3.699412 5.457706 5.719025 34 H 2.952269 4.199400 4.726599 4.237202 5.201661 35 H 4.538167 3.777494 4.084395 5.554494 4.933052 36 H 3.348053 2.966872 5.334115 4.131623 3.813346 37 H 4.555459 4.597585 4.284933 5.519838 5.550930 38 H 3.973737 2.853455 4.934860 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307959 4.620661 7.161732 3.951055 5.121210 43 H 7.562487 8.271602 2.221458 8.915675 9.539874 44 H 5.448412 4.657969 8.147851 5.913277 5.173162 45 H 9.206912 9.459475 2.733620 10.582635 10.810524 46 H 7.469887 6.706735 2.674710 8.704229 8.043515 47 H 11.248032 11.131848 4.647537 12.615375 12.512412 48 H 9.895482 8.926657 4.628922 11.105404 10.232203 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712881 8.830676 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664113 5.218704 8.241813 0.000000 26 C 8.987387 3.009908 11.079731 1.404592 9.261171 27 C 8.382006 3.777854 9.803213 1.404061 8.287384 28 C 10.112869 4.392608 12.197014 2.426395 10.192235 29 C 9.577009 4.954259 11.044808 2.426735 9.312309 30 C 10.389577 5.209923 12.190054 2.806827 10.223147 31 C 11.663341 6.608854 13.463950 4.230191 11.362464 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261425 3.777022 6.106456 4.772147 3.893295 34 H 2.650068 4.434962 5.188848 6.037258 4.135309 35 H 6.311274 4.899289 5.688985 4.866670 6.504415 36 H 5.949610 5.809703 4.298698 6.363653 6.447136 37 H 6.865303 4.714256 5.933461 5.295562 7.529807 38 H 3.740005 5.586804 5.063545 5.680811 3.226428 39 H 4.611276 7.203512 3.373359 7.386065 4.187790 40 H 4.581694 8.530119 2.162899 10.014567 5.867301 41 H 5.565450 9.384183 2.144949 9.807392 5.254257 42 H 1.081384 6.873341 4.810267 8.373902 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506068 5.763924 8.849477 1.081012 45 H 8.994425 2.702632 11.292889 2.164335 9.474923 46 H 7.863999 4.051314 8.925873 2.148174 7.685906 47 H 10.907813 5.048991 13.172309 3.409716 11.036831 48 H 10.013958 5.899611 11.226272 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383386 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747132 5.236435 6.894898 6.474093 7.219183 34 H 6.980389 6.633229 8.245195 7.952944 8.684996 35 H 6.244668 4.596285 7.172961 5.787401 6.985016 36 H 7.692284 6.284694 8.739566 7.524159 8.673878 37 H 6.527689 5.374734 7.590535 6.620418 7.638530 38 H 6.927977 5.495557 7.831689 6.592101 7.692073 39 H 8.742164 7.056899 9.650061 8.146682 9.392400 40 H 11.161032 10.312164 12.409032 11.648302 12.641437 41 H 11.164566 9.507678 12.113040 10.597529 11.862560 42 H 9.276326 8.867381 10.476949 10.115797 10.868924 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868014 8.764099 10.700663 9.687238 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564660 1.776593 0.000000 35 H 8.218612 3.060424 4.287397 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929382 2.486993 4.911974 4.842244 1.770632 38 H 8.879208 4.030806 2.561803 3.493656 3.465203 39 H 10.550869 4.311732 4.500792 4.652724 3.455628 40 H 14.000544 4.536938 6.138550 4.707839 6.437702 41 H 13.013051 5.810681 6.567383 6.204399 5.485198 42 H 12.186651 4.674164 3.656043 2.544608 6.692923 43 H 6.607811 5.157017 4.584912 5.189840 5.964425 44 H 11.681139 6.870128 4.781375 5.187313 7.118404 45 H 4.579987 6.829764 5.822091 6.887210 6.744227 46 H 4.593753 5.574948 4.866233 6.221981 3.671388 47 H 2.674453 8.946576 7.720610 9.031739 8.214097 48 H 2.673213 8.048941 7.045419 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118970 4.648925 2.380628 0.000000 40 H 4.945169 6.183514 5.997524 4.953115 0.000000 41 H 4.480423 6.246385 4.717389 2.499240 4.300345 42 H 6.157392 6.977089 4.550430 5.269245 4.181149 43 H 6.856023 5.696149 6.559568 8.254970 9.369477 44 H 7.139972 8.291926 3.748342 4.556134 6.652791 45 H 8.034672 6.818791 7.355961 9.205185 11.167689 46 H 5.409671 4.672190 4.714336 6.089521 9.581555 47 H 9.744997 8.545767 8.813016 10.686484 13.296461 48 H 7.740519 6.970330 6.780022 8.170730 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034544 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465282 4.165525 9.284437 0.000000 45 H 11.571785 9.171222 2.215395 10.155168 0.000000 46 H 8.520329 8.398047 4.799521 8.139405 4.297821 47 H 13.148049 11.231547 4.669564 11.549712 2.454431 48 H 10.575612 10.628691 6.335642 9.836929 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093225155 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1349 250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000309 -0.000004151 -0.000002041 2 9 -0.000000205 -0.000003016 -0.000002097 3 9 0.000000296 0.000001976 -0.000002449 4 8 0.000000175 0.000001846 0.000000687 5 7 -0.000000211 -0.000001709 0.000003159 6 7 -0.000000055 -0.000000257 -0.000001224 7 7 -0.000000071 0.000000302 0.000004148 8 7 -0.000000191 -0.000001731 0.000005021 9 7 0.000000129 0.000003291 0.000002476 10 6 0.000000024 0.000000007 -0.000000284 11 6 0.000000058 -0.000000474 -0.000002331 12 6 -0.000000184 -0.000001986 0.000001271 13 6 0.000000076 0.000000570 -0.000000751 14 6 0.000000295 0.000001476 -0.000003805 15 6 0.000000024 -0.000001367 -0.000001879 16 6 -0.000000137 -0.000000989 -0.000001715 17 6 0.000000305 0.000002641 -0.000000629 18 6 -0.000000184 -0.000001542 -0.000000880 19 6 0.000000128 -0.000000541 -0.000002276 20 6 0.000000259 0.000003120 -0.000001152 21 6 -0.000000602 -0.000002410 0.000003460 22 6 -0.000000299 -0.000003681 -0.000001168 23 6 0.000000185 0.000001481 -0.000001834 24 6 -0.000000021 -0.000000512 -0.000000078 25 6 -0.000000380 0.000000063 0.000005667 26 6 -0.000000071 -0.000001717 0.000000255 27 6 0.000000099 0.000001727 0.000000070 28 6 -0.000000156 -0.000000781 0.000000959 29 6 0.000000248 0.000002729 0.000000744 30 6 0.000000057 0.000001458 0.000001304 31 6 0.000000334 0.000002535 0.000001794 32 1 -0.000000043 -0.000001740 -0.000003202 33 1 -0.000000236 -0.000001963 0.000001962 34 1 -0.000000344 -0.000003402 0.000000528 35 1 0.000000372 0.000002746 -0.000002992 36 1 0.000000359 0.000002104 -0.000004213 37 1 0.000000305 0.000001070 -0.000005303 38 1 0.000000080 0.000001960 0.000002185 39 1 0.000000395 0.000003869 0.000000023 40 1 -0.000000028 -0.000001804 -0.000002934 41 1 0.000000466 0.000004742 -0.000000914 42 1 -0.000000460 -0.000004058 0.000002617 43 1 -0.000000406 -0.000004986 -0.000001035 44 1 -0.000000128 0.000001169 0.000006813 45 1 -0.000000325 -0.000003462 0.000000050 46 1 0.000000233 0.000002673 -0.000000200 47 1 -0.000000231 -0.000001726 0.000001216 48 1 0.000000378 0.000004451 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006813 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000033 Search for a local minimum. Step number 66 out of a maximum of 270 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 18 19 66 DE= 0.00D+00 DEPred=-1.06D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00516 0.00539 Eigenvalues --- 0.00760 0.00992 0.01407 0.01458 0.01548 Eigenvalues --- 0.01642 0.01809 0.01903 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02141 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02329 Eigenvalues --- 0.02406 0.02465 0.02836 0.03347 0.03890 Eigenvalues --- 0.04634 0.04954 0.05204 0.05435 0.05628 Eigenvalues --- 0.05672 0.05880 0.06515 0.06860 0.07013 Eigenvalues --- 0.07721 0.07838 0.08434 0.09243 0.12767 Eigenvalues --- 0.14476 0.15362 0.15822 0.15980 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16008 0.16021 Eigenvalues --- 0.16042 0.16048 0.16180 0.16322 0.17080 Eigenvalues --- 0.17922 0.19063 0.19429 0.20962 0.22028 Eigenvalues --- 0.22457 0.22858 0.23240 0.23454 0.23804 Eigenvalues --- 0.24136 0.24390 0.24865 0.24931 0.24990 Eigenvalues --- 0.25273 0.25492 0.26051 0.26620 0.27371 Eigenvalues --- 0.27571 0.29075 0.29490 0.30479 0.30776 Eigenvalues --- 0.31935 0.32704 0.33199 0.33721 0.34465 Eigenvalues --- 0.34472 0.34558 0.34598 0.34906 0.35286 Eigenvalues --- 0.35354 0.35384 0.35413 0.35527 0.35554 Eigenvalues --- 0.35649 0.35824 0.35857 0.36061 0.36350 Eigenvalues --- 0.37010 0.39791 0.41512 0.42318 0.42434 Eigenvalues --- 0.42845 0.43073 0.44836 0.45231 0.46132 Eigenvalues --- 0.46342 0.46675 0.46963 0.47119 0.47472 Eigenvalues --- 0.47890 0.48418 0.48860 0.50740 0.51396 Eigenvalues --- 0.52229 0.52939 0.54604 0.55292 0.59934 Eigenvalues --- 0.63374 0.65629 1.22053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.10714179D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40992548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.162302D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456143 2.590351 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948025 -0.992604 -1.521166 4 8 0 -0.807828 0.398002 -1.195070 5 7 0 -2.256604 1.996816 0.866780 6 7 0 1.600753 -1.023363 0.196154 7 7 0 -2.030567 2.790641 -0.215519 8 7 0 -3.938105 3.410170 0.846234 9 7 0 8.794185 0.587669 -1.735464 10 6 0 -1.523821 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439444 -0.163465 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034651 0.121892 20 6 0 -4.766163 -0.362331 -2.155028 21 6 0 -3.399739 2.371830 1.469608 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795962 -1.188321 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068352 3.618017 -0.172630 26 6 0 5.138296 -0.426762 1.262581 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369617 -0.127901 0.707345 29 6 0 5.358774 -0.115622 -1.500268 30 6 0 6.490894 0.030169 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007378 33 1 0 -0.387935 1.150010 1.199250 34 1 0 -1.754782 0.369081 2.022758 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399691 37 1 0 -0.343197 -3.381904 -0.694753 38 1 0 -1.067579 1.334180 -1.263877 39 1 0 -2.718144 0.170980 -2.524827 40 1 0 -5.976011 -1.369680 0.873116 41 1 0 -5.106335 -0.186785 -3.168838 42 1 0 -3.783289 1.870614 2.347710 43 1 0 3.092247 -1.057007 3.208927 44 1 0 -3.189117 4.403490 -0.905457 45 1 0 5.064231 -0.544439 2.339142 46 1 0 3.253508 -0.527640 -1.558585 47 1 0 7.242975 -0.014849 1.340723 48 1 0 5.450787 0.006657 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805656 4.561949 6.340272 2.859953 1.361111 8 N 6.986592 4.557005 5.835120 4.799866 2.196688 9 N 9.349245 12.933277 15.822780 9.619078 11.440162 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372271 2.818195 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210150 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617776 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342765 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431283 5.731882 4.208860 1.345658 22 C 1.710383 6.014535 10.140849 5.030451 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679158 11.131250 5.174391 6.776109 25 C 6.931923 5.057744 6.174807 4.064954 2.089881 26 C 4.687851 8.733811 12.415658 6.486654 7.791979 27 C 4.985235 8.162060 11.110502 5.012883 7.061424 28 C 6.062761 10.024739 13.530467 7.443888 8.885467 29 C 6.297773 9.529118 12.338024 6.195477 8.249806 30 C 6.763754 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784106 14.765672 8.563698 10.369302 32 H 2.792872 2.385044 6.102257 3.303264 4.044423 33 H 3.170045 3.894468 7.417967 2.544522 2.078350 34 H 3.160222 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900295 2.519960 5.198957 36 H 4.846393 3.915631 5.432274 3.124060 5.125782 37 H 3.965044 4.651824 7.072161 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637766 2.992277 5.760362 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059936 6.589514 44 H 7.884546 6.060609 6.605022 4.668870 3.130892 45 H 4.405095 8.662547 12.625257 6.918087 7.887994 46 H 4.927899 7.580149 10.212192 4.181317 6.528140 47 H 6.756032 10.860235 14.509682 8.450806 9.721801 48 H 7.127419 10.038259 12.483519 6.420734 8.672138 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269326 0.000000 9 N 7.620501 11.150721 13.294469 0.000000 10 C 3.259495 2.981917 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608032 1.545998 13 C 4.680477 3.328883 4.134687 11.886326 1.529507 14 C 2.976520 5.407381 6.876422 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138996 4.253948 12.994067 2.566546 17 C 5.484104 3.630541 4.466853 12.256774 2.548535 18 C 1.377969 6.117316 7.905875 6.863435 4.428302 19 C 6.873063 5.025231 4.696820 14.280632 3.858757 20 C 6.819284 4.602871 4.891321 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733715 3.512917 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194954 4.979770 14.531207 4.325187 24 C 2.452673 6.938036 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342822 4.069005 26 C 3.742647 7.995565 9.862883 4.835583 6.807048 27 C 2.837416 6.982963 9.105794 4.835988 5.722004 28 C 4.879060 8.940506 10.898916 3.515379 7.935258 29 C 4.221915 8.043588 10.216127 3.514539 7.022452 30 C 5.079070 8.969637 11.069241 2.592850 8.037407 31 C 6.469227 10.142980 12.272899 1.169486 9.363197 32 H 3.324357 4.945874 5.916939 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080531 9.272648 2.816348 36 H 4.023612 5.499754 6.754243 11.014819 2.759721 37 H 3.183610 6.416946 7.837747 10.016603 3.494623 38 H 3.848336 2.036585 4.123376 9.901215 1.933704 39 H 5.242429 3.559254 4.831636 11.546880 2.716102 40 H 7.614825 5.836089 5.196225 15.125957 4.720012 41 H 7.550368 5.200722 5.515764 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285748 3.897740 43 H 3.361917 7.264603 8.658166 7.724252 5.755644 44 H 7.321689 2.102269 2.148509 12.603529 4.910076 45 H 4.100908 8.245315 9.945339 5.638851 7.038489 46 H 2.460985 6.382497 8.544519 5.654582 5.007839 47 H 5.844810 9.812810 11.704351 3.497458 8.886342 48 H 4.853801 8.323780 10.556306 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406104 5.983026 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226981 6.045391 7.131857 5.283638 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590683 7.325263 8.410629 6.556541 5.515956 30 C 7.549288 8.154106 9.488078 7.656162 6.312958 31 C 8.920727 9.492055 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433826 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493618 41 H 5.621461 5.718231 3.426277 5.354347 7.007166 42 H 4.941337 2.866131 3.708855 6.203396 5.552119 43 H 4.942723 5.336838 7.144103 5.843058 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034388 45 H 6.337562 6.752519 8.532618 6.954121 4.842866 46 H 4.582060 5.547087 6.332714 4.472201 3.733281 47 H 8.292691 8.715491 10.397216 8.667812 6.866085 48 H 7.060795 7.836954 8.700505 6.854957 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127221 6.924781 4.114054 4.741386 22 C 6.649341 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128329 7.414529 5.156519 4.759795 26 C 9.123889 9.107475 2.503364 10.490132 10.477715 27 C 8.196402 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500162 29 C 9.523745 8.803015 3.759300 10.792926 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726597 4.237201 5.201661 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307955 4.620656 7.161731 3.951049 5.121204 43 H 7.562486 8.271602 2.221458 8.915673 9.539874 44 H 5.448410 4.657965 8.147849 5.913274 5.173158 45 H 9.206908 9.459471 2.733620 10.582632 10.810521 46 H 7.469890 6.706739 2.674711 8.704232 8.043519 47 H 11.248029 11.131846 4.647537 12.615373 12.512410 48 H 9.895484 8.926661 4.628922 11.105407 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028241 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241810 0.000000 26 C 8.987381 3.009908 11.079729 1.404592 9.261163 27 C 8.382008 3.777855 9.803215 1.404061 8.287387 28 C 10.112864 4.392608 12.197012 2.426395 10.192228 29 C 9.577011 4.954259 11.044810 2.426735 9.312311 30 C 10.389575 5.209923 12.190054 2.806827 10.223144 31 C 11.663339 6.608854 13.463951 4.230191 11.362461 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777020 6.106455 4.772144 3.893295 34 H 2.650069 4.434959 5.188847 6.037256 4.135309 35 H 6.311273 4.899290 5.688987 4.866671 6.504414 36 H 5.949608 5.809704 4.298700 6.363654 6.447134 37 H 6.865301 4.714257 5.933463 5.295563 7.529806 38 H 3.740004 5.586802 5.063545 5.680809 3.226426 39 H 4.611271 7.203512 3.373359 7.386065 4.187785 40 H 4.581690 8.530117 2.162898 10.014566 5.867299 41 H 5.565444 9.384183 2.144949 9.807393 5.254252 42 H 1.081384 6.873340 4.810261 8.373900 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506066 5.763920 8.849474 1.081012 45 H 8.994415 2.702632 11.292886 2.164335 9.474911 46 H 7.864005 4.051315 8.925876 2.148174 7.685913 47 H 10.907805 5.048991 13.172307 3.409716 11.036821 48 H 10.013962 5.899611 11.226275 3.410420 9.559598 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236436 6.894892 6.474094 7.219180 34 H 6.980384 6.633229 8.245190 7.952944 8.684994 35 H 6.244669 4.596284 7.172963 5.787401 6.985017 36 H 7.692286 6.284694 8.739567 7.524159 8.673879 37 H 6.527693 5.374733 7.590539 6.620417 7.638532 38 H 6.927971 5.495559 7.831684 6.592103 7.692070 39 H 8.742162 7.056902 9.650060 8.146684 9.392401 40 H 11.161030 10.312165 12.409030 11.648303 12.641436 41 H 11.164565 9.507681 12.113040 10.597532 11.862561 42 H 9.276320 8.867383 10.476944 10.115799 10.868922 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764101 10.700656 9.687240 10.624400 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545545 3.311540 0.000000 34 H 10.061052 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561801 3.493655 3.465204 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138550 4.707838 6.437702 41 H 13.013052 5.810682 6.567382 6.204399 5.485200 42 H 12.186649 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189837 5.964425 44 H 11.681136 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822081 6.887202 6.744229 46 H 4.593753 5.574948 4.866238 6.221985 3.671386 47 H 2.674453 8.946577 7.720602 9.031733 8.214099 48 H 2.673213 8.048942 7.045422 8.554821 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118973 4.648928 2.380629 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246388 4.717389 2.499240 4.300345 42 H 6.157389 6.977087 4.550428 5.269241 4.181143 43 H 6.856024 5.696151 6.559565 8.254970 9.369476 44 H 7.139970 8.291925 3.748340 4.556130 6.652789 45 H 8.034675 6.818797 7.355953 9.205182 11.167685 46 H 5.409670 4.672186 4.714342 6.089526 9.581556 47 H 9.744999 8.545772 8.813008 10.686482 13.296458 48 H 7.740519 6.970328 6.780026 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465277 4.165525 9.284435 0.000000 45 H 11.571783 9.171214 2.215395 10.155156 0.000000 46 H 8.520333 8.398052 4.799521 8.139413 4.297821 47 H 13.148047 11.231539 4.669563 11.549701 2.454430 48 H 10.575617 10.628695 6.335642 9.836935 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095681811 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2296 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2270 2047. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000304 -0.000004146 -0.000002045 2 9 -0.000000214 -0.000003008 -0.000002059 3 9 0.000000261 0.000001969 -0.000002463 4 8 0.000000132 0.000001797 0.000000693 5 7 -0.000000266 -0.000001539 0.000003087 6 7 0.000000016 -0.000000255 -0.000001219 7 7 -0.000000184 0.000000196 0.000004371 8 7 -0.000000346 -0.000001632 0.000005065 9 7 0.000000223 0.000003318 0.000002433 10 6 0.000000008 0.000000039 -0.000000279 11 6 0.000000050 -0.000000505 -0.000002362 12 6 -0.000000215 -0.000001861 0.000001310 13 6 0.000000084 0.000000525 -0.000000875 14 6 0.000000281 0.000001493 -0.000003798 15 6 -0.000000054 -0.000001355 -0.000001859 16 6 -0.000000014 -0.000000995 -0.000001736 17 6 0.000000316 0.000002621 -0.000000561 18 6 -0.000000119 -0.000001504 -0.000000867 19 6 0.000000066 -0.000000554 -0.000002272 20 6 0.000000324 0.000003136 -0.000001141 21 6 -0.000000381 -0.000002619 0.000003476 22 6 -0.000000291 -0.000003681 -0.000001206 23 6 0.000000214 0.000001508 -0.000001890 24 6 -0.000000028 -0.000000515 -0.000000123 25 6 -0.000000196 0.000000036 0.000005543 26 6 -0.000000121 -0.000001718 0.000000253 27 6 0.000000160 0.000001723 0.000000109 28 6 -0.000000114 -0.000000750 0.000000838 29 6 0.000000308 0.000002728 0.000000820 30 6 0.000000120 0.000001484 0.000001206 31 6 0.000000036 0.000002453 0.000001925 32 1 -0.000000029 -0.000001746 -0.000003216 33 1 -0.000000273 -0.000001981 0.000001978 34 1 -0.000000338 -0.000003379 0.000000507 35 1 0.000000372 0.000002743 -0.000002998 36 1 0.000000360 0.000002105 -0.000004219 37 1 0.000000309 0.000001057 -0.000005308 38 1 0.000000092 0.000001940 0.000002152 39 1 0.000000350 0.000003851 0.000000045 40 1 -0.000000057 -0.000001814 -0.000002915 41 1 0.000000474 0.000004736 -0.000000883 42 1 -0.000000478 -0.000004049 0.000002635 43 1 -0.000000420 -0.000004998 -0.000001056 44 1 -0.000000155 0.000001230 0.000006770 45 1 -0.000000336 -0.000003478 0.000000065 46 1 0.000000242 0.000002679 -0.000000183 47 1 -0.000000226 -0.000001733 0.000001231 48 1 0.000000360 0.000004449 0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000016 Search for a local minimum. Step number 67 out of a maximum of 270 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 18 19 67 Trust test= 0.00D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00209 0.00337 0.00516 0.00539 Eigenvalues --- 0.00760 0.00993 0.01408 0.01458 0.01548 Eigenvalues --- 0.01642 0.01809 0.01903 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02140 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02328 Eigenvalues --- 0.02406 0.02465 0.02838 0.03343 0.03889 Eigenvalues --- 0.04646 0.04954 0.05206 0.05434 0.05628 Eigenvalues --- 0.05672 0.05881 0.06513 0.06860 0.07016 Eigenvalues --- 0.07727 0.07832 0.08430 0.09246 0.12770 Eigenvalues --- 0.14476 0.15362 0.15824 0.15979 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16023 Eigenvalues --- 0.16042 0.16047 0.16181 0.16319 0.17081 Eigenvalues --- 0.17926 0.19058 0.19431 0.20977 0.22028 Eigenvalues --- 0.22457 0.22864 0.23226 0.23448 0.23803 Eigenvalues --- 0.24134 0.24389 0.24866 0.24930 0.24984 Eigenvalues --- 0.25275 0.25491 0.26051 0.26620 0.27374 Eigenvalues --- 0.27575 0.29047 0.29493 0.30472 0.30794 Eigenvalues --- 0.31935 0.32707 0.33201 0.33715 0.34465 Eigenvalues --- 0.34472 0.34557 0.34596 0.34906 0.35282 Eigenvalues --- 0.35353 0.35383 0.35413 0.35529 0.35556 Eigenvalues --- 0.35650 0.35820 0.35859 0.36059 0.36356 Eigenvalues --- 0.37017 0.39824 0.41524 0.42318 0.42397 Eigenvalues --- 0.42822 0.43062 0.44866 0.45231 0.46140 Eigenvalues --- 0.46355 0.46677 0.46952 0.47115 0.47482 Eigenvalues --- 0.47899 0.48420 0.48866 0.50729 0.51407 Eigenvalues --- 0.52240 0.52937 0.54606 0.55301 0.59951 Eigenvalues --- 0.63369 0.65685 1.22057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.07129954D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41528350D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.737604D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046525 1.719353 3 9 0 -6.948024 -0.992606 -1.521167 4 8 0 -0.807829 0.398002 -1.195070 5 7 0 -2.256605 1.996817 0.866780 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030568 2.790642 -0.215520 8 7 0 -3.938105 3.410172 0.846234 9 7 0 8.794185 0.587668 -1.735464 10 6 0 -1.523822 -0.145862 -0.106064 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439443 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362334 -2.155029 21 6 0 -3.399739 2.371832 1.469608 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795963 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068352 3.618019 -0.172630 26 6 0 5.138297 -0.426765 1.262580 27 6 0 4.131802 -0.414481 -0.932555 28 6 0 6.369618 -0.127904 0.707345 29 6 0 5.358774 -0.115619 -1.500268 30 6 0 6.490894 0.030169 -0.683364 31 6 0 7.755398 0.336499 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150011 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965655 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343197 -3.381903 -0.694752 38 1 0 -1.067580 1.334180 -1.263877 39 1 0 -2.718143 0.170979 -2.524827 40 1 0 -5.976011 -1.369681 0.873115 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870615 2.347710 43 1 0 3.092247 -1.057008 3.208927 44 1 0 -3.189117 4.403492 -0.905457 45 1 0 5.064232 -0.544445 2.339141 46 1 0 3.253507 -0.527635 -1.558584 47 1 0 7.242976 -0.014854 1.340722 48 1 0 5.450786 0.006661 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340273 2.859954 1.361111 8 N 6.986593 4.557006 5.835123 4.799867 2.196688 9 N 9.349244 12.933278 15.822779 9.619078 11.440163 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116498 6.372270 2.818195 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532764 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431284 5.731885 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174392 6.776110 25 C 6.931924 5.057744 6.174810 4.064955 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791982 27 C 4.985235 8.162061 11.110502 5.012883 7.061424 28 C 6.062761 10.024741 13.530468 7.443890 8.885469 29 C 6.297773 9.529118 12.338023 6.195477 8.249805 30 C 6.763753 10.391499 13.503796 7.325879 9.098867 31 C 8.182476 11.784107 14.765672 8.563698 10.369302 32 H 2.792872 2.385045 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961144 6.900294 2.519959 5.198958 36 H 4.846393 3.915632 5.432272 3.124060 5.125782 37 H 3.965044 4.651824 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953780 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637767 2.992278 5.760365 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589516 44 H 7.884547 6.060610 6.605025 4.668871 3.130892 45 H 4.405095 8.662549 12.625258 6.918089 7.887998 46 H 4.927899 7.580149 10.212191 4.181315 6.528138 47 H 6.756032 10.860236 14.509683 8.450808 9.721804 48 H 7.127419 10.038259 12.483518 6.420733 8.672136 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150722 13.294469 0.000000 10 C 3.259495 2.981917 4.402388 10.471594 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253950 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117317 7.905876 6.863435 4.428303 19 C 6.873063 5.025232 4.696823 14.280632 3.858757 20 C 6.819284 4.602872 4.891325 13.600057 3.841600 21 C 6.176888 2.211264 1.325361 12.733716 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747941 23 C 7.395702 5.194955 4.979774 14.531207 4.325187 24 C 2.452673 6.938037 8.890093 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342822 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807049 27 C 2.837416 6.982962 9.105793 4.835988 5.722004 28 C 4.879060 8.940509 10.898918 3.515379 7.935259 29 C 4.221915 8.043588 10.216126 3.514539 7.022452 30 C 5.079070 8.969638 11.069242 2.592850 8.037408 31 C 6.469227 10.142981 12.272900 1.169486 9.363197 32 H 3.324357 4.945874 5.916940 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656093 2.161797 34 H 4.066325 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499755 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016602 3.494623 38 H 3.848336 2.036586 4.123376 9.901216 1.933704 39 H 5.242428 3.559255 4.831639 11.546880 2.716102 40 H 7.614826 5.836089 5.196228 15.125958 4.720012 41 H 7.550368 5.200724 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285749 3.897741 43 H 3.361917 7.264605 8.658168 7.724251 5.755644 44 H 7.321690 2.102269 2.148509 12.603529 4.910077 45 H 4.100908 8.245319 9.945343 5.638850 7.038491 46 H 2.460985 6.382494 8.544517 5.654582 5.007838 47 H 5.844810 9.812814 11.704354 3.497457 8.886343 48 H 4.853801 8.323778 10.556304 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591132 4.895285 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842271 20 C 4.741287 4.805432 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406105 5.983027 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295416 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687512 8.310155 6.611643 4.721868 27 C 5.226981 6.045391 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972251 29 C 6.590682 7.325263 8.410629 6.556541 5.515956 30 C 7.549288 8.154107 9.488078 7.656161 6.312958 31 C 8.920727 9.492056 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893915 2.131656 3.593826 4.909425 40 H 5.173054 5.056530 3.427958 5.629371 6.493618 41 H 5.621460 5.718232 3.426277 5.354346 7.007165 42 H 4.941338 2.866131 3.708856 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813004 7.234621 7.034389 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582059 5.547086 6.332713 4.472202 3.733281 47 H 8.292691 8.715493 10.397217 8.667811 6.866085 48 H 7.060795 7.836953 8.700505 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402027 4.127223 6.924782 4.114056 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567084 4.128331 7.414530 5.156522 4.759797 26 C 9.123890 9.107475 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772450 11.691445 11.500163 29 C 9.523745 8.803014 3.759300 10.792926 10.149084 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777495 4.084395 5.554495 4.933053 36 H 3.348054 2.966873 5.334115 4.131624 3.813347 37 H 4.555459 4.597586 4.284933 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307957 4.620658 7.161731 3.951052 5.121207 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448412 4.657968 8.147850 5.913276 5.173161 45 H 9.206910 9.459472 2.733620 10.582633 10.810522 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615374 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712878 8.830676 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241811 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382007 3.777855 9.803214 1.404061 8.287386 28 C 10.112866 4.392608 12.197013 2.426395 10.192230 29 C 9.577010 4.954259 11.044809 2.426735 9.312310 30 C 10.389576 5.209923 12.190054 2.806827 10.223145 31 C 11.663340 6.608854 13.463950 4.230191 11.362462 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650068 4.434961 5.188848 6.037257 4.135309 35 H 6.311273 4.899289 5.688986 4.866670 6.504414 36 H 5.949609 5.809703 4.298699 6.363654 6.447135 37 H 6.865302 4.714256 5.933462 5.295563 7.529807 38 H 3.740004 5.586803 5.063545 5.680810 3.226427 39 H 4.611273 7.203512 3.373359 7.386065 4.187787 40 H 4.581692 8.530118 2.162898 10.014567 5.867301 41 H 5.565446 9.384183 2.144949 9.807392 5.254255 42 H 1.081384 6.873341 4.810264 8.373901 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763923 8.849475 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474915 46 H 7.864003 4.051314 8.925875 2.148174 7.685910 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013961 5.899611 11.226274 3.410420 9.559595 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747128 5.236436 6.894894 6.474094 7.219181 34 H 6.980386 6.633229 8.245192 7.952945 8.684995 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739567 7.524159 8.673878 37 H 6.527692 5.374734 7.590538 6.620418 7.638531 38 H 6.927974 5.495558 7.831686 6.592102 7.692071 39 H 8.742163 7.056901 9.650060 8.146683 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164566 9.507679 12.113040 10.597531 11.862561 42 H 9.276323 8.867383 10.476946 10.115798 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764100 10.700658 9.687239 10.624401 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929384 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550869 4.311733 4.500791 4.652724 3.455629 40 H 14.000544 4.536937 6.138550 4.707839 6.437702 41 H 13.013052 5.810681 6.567383 6.204399 5.485199 42 H 12.186650 4.674163 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681136 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822085 6.887205 6.744228 46 H 4.593753 5.574948 4.866236 6.221984 3.671387 47 H 2.674453 8.946576 7.720605 9.031735 8.214098 48 H 2.673213 8.048942 7.045422 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118971 4.648926 2.380628 0.000000 40 H 4.945169 6.183514 5.997524 4.953115 0.000000 41 H 4.480424 6.246386 4.717389 2.499240 4.300345 42 H 6.157390 6.977089 4.550429 5.269243 4.181146 43 H 6.856023 5.696150 6.559567 8.254970 9.369477 44 H 7.139971 8.291926 3.748341 4.556132 6.652791 45 H 8.034674 6.818795 7.355956 9.205183 11.167687 46 H 5.409670 4.672187 4.714340 6.089524 9.581556 47 H 9.744998 8.545770 8.813011 10.686482 13.296459 48 H 7.740519 6.970329 6.780025 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465280 4.165525 9.284436 0.000000 45 H 11.571784 9.171217 2.215395 10.155160 0.000000 46 H 8.520331 8.398050 4.799521 8.139410 4.297821 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575615 10.628693 6.335642 9.836932 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094121030 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3604 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1349 250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 1 cycles NFock= 1 Conv=0.87D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000297 -0.000004154 -0.000001990 2 9 -0.000000207 -0.000003009 -0.000002117 3 9 0.000000257 0.000001972 -0.000002468 4 8 0.000000152 0.000001897 0.000000710 5 7 -0.000000201 -0.000001561 0.000002916 6 7 0.000000039 -0.000000242 -0.000001196 7 7 -0.000000227 0.000000182 0.000004440 8 7 -0.000000428 -0.000001558 0.000005036 9 7 0.000000150 0.000003298 0.000002466 10 6 -0.000000035 0.000000056 -0.000000277 11 6 -0.000000003 -0.000000467 -0.000002361 12 6 -0.000000243 -0.000001874 0.000001290 13 6 0.000000048 0.000000535 -0.000000783 14 6 0.000000291 0.000001470 -0.000003812 15 6 0.000000044 -0.000001373 -0.000001901 16 6 -0.000000077 -0.000000979 -0.000001729 17 6 0.000000377 0.000002637 -0.000000542 18 6 -0.000000210 -0.000001545 -0.000000883 19 6 0.000000136 -0.000000540 -0.000002281 20 6 0.000000263 0.000003131 -0.000001191 21 6 -0.000000332 -0.000002680 0.000003547 22 6 -0.000000270 -0.000003668 -0.000001224 23 6 0.000000196 0.000001472 -0.000001793 24 6 -0.000000011 -0.000000515 -0.000000012 25 6 -0.000000115 -0.000000006 0.000005503 26 6 -0.000000109 -0.000001719 0.000000233 27 6 0.000000070 0.000001715 0.000000099 28 6 -0.000000196 -0.000000796 0.000001058 29 6 0.000000176 0.000002721 0.000000674 30 6 0.000000036 0.000001453 0.000001329 31 6 0.000000425 0.000002554 0.000001740 32 1 -0.000000034 -0.000001750 -0.000003195 33 1 -0.000000267 -0.000001989 0.000001969 34 1 -0.000000329 -0.000003403 0.000000510 35 1 0.000000374 0.000002746 -0.000002992 36 1 0.000000365 0.000002105 -0.000004211 37 1 0.000000310 0.000001060 -0.000005301 38 1 0.000000106 0.000001909 0.000002167 39 1 0.000000359 0.000003858 0.000000024 40 1 -0.000000044 -0.000001806 -0.000002935 41 1 0.000000469 0.000004743 -0.000000910 42 1 -0.000000498 -0.000004053 0.000002647 43 1 -0.000000435 -0.000004989 -0.000001067 44 1 -0.000000167 0.000001222 0.000006790 45 1 -0.000000332 -0.000003463 0.000000032 46 1 0.000000246 0.000002672 -0.000000192 47 1 -0.000000206 -0.000001720 0.000001216 48 1 0.000000381 0.000004450 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000031 Search for a local minimum. Step number 68 out of a maximum of 270 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 18 19 68 Trust test= 0.00D+00 RLast= 4.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00211 0.00336 0.00517 0.00539 Eigenvalues --- 0.00757 0.00992 0.01407 0.01458 0.01548 Eigenvalues --- 0.01642 0.01809 0.01903 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02140 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02327 Eigenvalues --- 0.02405 0.02465 0.02837 0.03348 0.03890 Eigenvalues --- 0.04645 0.04954 0.05205 0.05435 0.05628 Eigenvalues --- 0.05672 0.05881 0.06514 0.06861 0.07013 Eigenvalues --- 0.07727 0.07841 0.08431 0.09243 0.12774 Eigenvalues --- 0.14476 0.15360 0.15824 0.15979 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16008 0.16026 Eigenvalues --- 0.16042 0.16046 0.16181 0.16310 0.17084 Eigenvalues --- 0.17923 0.19059 0.19430 0.20966 0.22027 Eigenvalues --- 0.22459 0.22863 0.23235 0.23457 0.23807 Eigenvalues --- 0.24128 0.24391 0.24865 0.24923 0.24975 Eigenvalues --- 0.25275 0.25493 0.26050 0.26625 0.27382 Eigenvalues --- 0.27580 0.29085 0.29499 0.30479 0.30797 Eigenvalues --- 0.31931 0.32712 0.33204 0.33712 0.34464 Eigenvalues --- 0.34475 0.34556 0.34595 0.34906 0.35281 Eigenvalues --- 0.35356 0.35382 0.35414 0.35527 0.35556 Eigenvalues --- 0.35650 0.35820 0.35861 0.36058 0.36358 Eigenvalues --- 0.37020 0.39793 0.41527 0.42368 0.42457 Eigenvalues --- 0.42763 0.43081 0.44908 0.45232 0.46119 Eigenvalues --- 0.46372 0.46678 0.46954 0.47115 0.47484 Eigenvalues --- 0.47897 0.48422 0.48874 0.50660 0.51377 Eigenvalues --- 0.52253 0.52938 0.54603 0.55294 0.59973 Eigenvalues --- 0.63371 0.65774 1.22096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.08155801D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40929514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 0.00000 0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.416402D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590350 2 9 0 -3.561515 -1.046527 1.719352 3 9 0 -6.948025 -0.992603 -1.521167 4 8 0 -0.807828 0.398003 -1.195069 5 7 0 -2.256604 1.996815 0.866782 6 7 0 1.600753 -1.023363 0.196153 7 7 0 -2.030567 2.790642 -0.215516 8 7 0 -3.938105 3.410169 0.846238 9 7 0 8.794186 0.587668 -1.735463 10 6 0 -1.523821 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250382 12 6 0 -1.427889 0.829456 1.089620 13 6 0 -2.985940 -0.386799 -0.484943 14 6 0 -0.760025 -2.410832 -0.970607 15 6 0 0.517308 -1.309250 0.857957 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439444 -0.163464 -1.786871 18 6 0 2.690139 -0.895106 1.030171 19 6 0 -5.271900 -1.034651 0.121891 20 6 0 -4.766163 -0.362329 -2.155028 21 6 0 -3.399739 2.371829 1.469610 22 6 0 2.418074 -1.093437 2.365070 23 6 0 -5.660647 -0.795961 -1.188322 24 6 0 3.998367 -0.576514 0.455726 25 6 0 -3.068352 3.618018 -0.172626 26 6 0 5.138294 -0.426752 1.262581 27 6 0 4.131805 -0.414493 -0.932557 28 6 0 6.369615 -0.127891 0.707346 29 6 0 5.358777 -0.115632 -1.500270 30 6 0 6.490894 0.030168 -0.683363 31 6 0 7.755399 0.336499 -1.260560 32 1 0 -1.480977 -1.970046 1.007377 33 1 0 -0.387935 1.150009 1.199251 34 1 0 -1.754782 0.369079 2.022759 35 1 0 -0.119991 -1.965654 -1.733772 36 1 0 -1.752111 -2.572891 -1.399693 37 1 0 -0.343197 -3.381903 -0.694756 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718144 0.170983 -2.524826 40 1 0 -5.976011 -1.369681 0.873114 41 1 0 -5.106335 -0.186782 -3.168839 42 1 0 -3.783289 1.870611 2.347711 43 1 0 3.092246 -1.057009 3.208926 44 1 0 -3.189117 4.403492 -0.905452 45 1 0 5.064227 -0.544421 2.339143 46 1 0 3.253512 -0.527657 -1.558587 47 1 0 7.242971 -0.014831 1.340725 48 1 0 5.450792 0.006638 -2.574350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899453 3.419298 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805655 4.561949 6.340273 2.859953 1.361111 8 N 6.986591 4.557005 5.835120 4.799866 2.196688 9 N 9.349245 12.933278 15.822780 9.619079 11.440163 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503010 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372271 2.818195 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312715 17 C 6.203377 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970608 4.342764 5.732379 19 C 6.532763 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764391 3.431282 5.731883 4.208860 1.345658 22 C 1.710383 6.014535 10.140848 5.030450 5.800615 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679158 11.131250 5.174391 6.776108 25 C 6.931922 5.057743 6.174808 4.064954 2.089880 26 C 4.687851 8.733809 12.415657 6.486651 7.791973 27 C 4.985235 8.162062 11.110504 5.012887 7.061430 28 C 6.062761 10.024738 13.530466 7.443886 8.885462 29 C 6.297773 9.529120 12.338025 6.195481 8.249811 30 C 6.763753 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784107 14.765673 8.563699 10.369303 32 H 2.792872 2.385044 6.102257 3.303264 4.044423 33 H 3.170044 3.894468 7.417967 2.544522 2.078350 34 H 3.160221 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900295 2.519960 5.198958 36 H 4.846393 3.915631 5.432273 3.124061 5.125782 37 H 3.965045 4.651823 7.072161 3.841079 5.918626 38 H 5.097819 4.559290 6.329278 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016705 41 H 8.319557 5.198080 2.599229 4.766015 5.401416 42 H 5.637765 2.992276 5.760361 4.855227 2.130692 43 H 2.443917 6.818466 11.098873 6.059935 6.589513 44 H 7.884545 6.060609 6.605023 4.668870 3.130892 45 H 4.405094 8.662544 12.625254 6.918081 7.887984 46 H 4.927899 7.580152 10.212195 4.181325 6.528151 47 H 6.756032 10.860233 14.509680 8.450802 9.721793 48 H 7.127419 10.038262 12.483522 6.420741 8.672147 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269326 0.000000 9 N 7.620501 11.150722 13.294470 0.000000 10 C 3.259495 2.981917 4.402386 10.471594 0.000000 11 C 2.489873 4.477509 5.836074 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328883 4.134687 11.886327 1.529507 14 C 2.976520 5.407381 6.876422 10.042856 2.541832 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138996 4.253948 12.994068 2.566546 17 C 5.484103 3.630541 4.466853 12.256775 2.548535 18 C 1.377969 6.117315 7.905875 6.863435 4.428302 19 C 6.873063 5.025232 4.696820 14.280632 3.858756 20 C 6.819284 4.602871 4.891321 13.600059 3.841600 21 C 6.176888 2.211264 1.325361 12.733717 3.512917 22 C 2.318863 6.444835 7.936645 7.765004 4.747940 23 C 7.395703 5.194955 4.979770 14.531208 4.325187 24 C 2.452673 6.938036 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342823 4.069004 26 C 3.742647 7.995559 9.862876 4.835583 6.807045 27 C 2.837416 6.982970 9.105801 4.835988 5.722007 28 C 4.879060 8.940501 10.898911 3.515379 7.935256 29 C 4.221915 8.043595 10.216134 3.514539 7.022455 30 C 5.079070 8.969637 11.069242 2.592850 8.037408 31 C 6.469227 10.142981 12.272901 1.169486 9.363197 32 H 3.324357 4.945874 5.916939 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656093 2.161797 34 H 4.066325 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080531 9.272648 2.816348 36 H 4.023612 5.499755 6.754242 11.014819 2.759721 37 H 3.183610 6.416946 7.837747 10.016603 3.494623 38 H 3.848336 2.036586 4.123375 9.901217 1.933704 39 H 5.242429 3.559254 4.831636 11.546881 2.716102 40 H 7.614825 5.836089 5.196225 15.125958 4.720012 41 H 7.550368 5.200723 5.515764 13.995671 4.713456 42 H 6.480139 3.238615 2.156069 13.285750 3.897739 43 H 3.361917 7.264601 8.658165 7.724251 5.755643 44 H 7.321689 2.102269 2.148509 12.603530 4.910076 45 H 4.100907 8.245303 9.945327 5.638851 7.038484 46 H 2.460985 6.382511 8.544532 5.654582 5.007845 47 H 5.844810 9.812801 11.704341 3.497458 8.886338 48 H 4.853801 8.323791 10.556317 3.495656 7.400062 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647800 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805432 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406103 5.983025 5.409965 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180374 26 C 6.160012 6.687505 8.310152 6.611646 4.721868 27 C 5.226982 6.045396 7.131860 5.283636 4.131721 28 C 7.355650 7.865349 9.434776 7.671969 5.972251 29 C 6.590683 7.325268 8.410631 6.556540 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920728 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733412 1.090666 2.894076 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769048 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941337 2.866131 3.708854 6.203395 5.552119 43 H 4.942723 5.336837 7.144103 5.843058 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034388 45 H 6.337562 6.752511 8.532614 6.954124 4.842866 46 H 4.582060 5.547096 6.332718 4.472197 3.733281 47 H 8.292691 8.715485 10.397214 8.667815 6.866085 48 H 7.060795 7.836961 8.700509 6.854954 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785485 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402025 4.127221 6.924781 4.114054 4.741386 22 C 6.649341 7.239749 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567083 4.128329 7.414528 5.156520 4.759795 26 C 9.123887 9.107473 2.503364 10.490131 10.477713 27 C 8.196404 7.623429 2.482276 9.482938 8.981703 28 C 10.335978 10.121265 3.772450 11.691443 11.500161 29 C 9.523747 8.803017 3.759300 10.792927 10.149087 30 C 10.524712 9.993339 4.270606 11.838310 11.359630 31 C 11.873838 11.218354 5.693958 13.172006 12.572906 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952270 4.199400 4.726596 4.237202 5.201661 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307955 4.620655 7.161730 3.951049 5.121204 43 H 7.562485 8.271601 2.221458 8.915673 9.539874 44 H 5.448410 4.657965 8.147848 5.913275 5.173158 45 H 9.206905 9.459467 2.733620 10.582629 10.810518 46 H 7.469893 6.706743 2.674711 8.704235 8.043523 47 H 11.248026 11.131843 4.647537 12.615370 12.512408 48 H 9.895487 8.926665 4.628922 11.105409 10.232211 21 22 23 24 25 21 C 0.000000 22 C 6.830583 0.000000 23 C 4.712876 8.830675 0.000000 24 C 8.028241 2.531823 9.800388 0.000000 25 C 2.088000 7.664109 5.218701 8.241810 0.000000 26 C 8.987376 3.009908 11.079728 1.404592 9.261156 27 C 8.382014 3.777855 9.803216 1.404061 8.287394 28 C 10.112859 4.392608 12.197011 2.426395 10.192222 29 C 9.577017 4.954259 11.044811 2.426736 9.312318 30 C 10.389576 5.209923 12.190055 2.806827 10.223145 31 C 11.663340 6.608854 13.463951 4.230192 11.362462 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777019 6.106455 4.772144 3.893295 34 H 2.650069 4.434958 5.188848 6.037255 4.135309 35 H 6.311273 4.899290 5.688987 4.866671 6.504414 36 H 5.949608 5.809704 4.298700 6.363654 6.447134 37 H 6.865301 4.714258 5.933463 5.295564 7.529806 38 H 3.740004 5.586801 5.063545 5.680809 3.226426 39 H 4.611271 7.203511 3.373359 7.386065 4.187785 40 H 4.581690 8.530117 2.162898 10.014566 5.867299 41 H 5.565444 9.384183 2.144949 9.807392 5.254253 42 H 1.081384 6.873339 4.810260 8.373900 3.149074 43 H 7.545066 1.080708 9.798831 2.938033 8.440600 44 H 3.132561 8.506064 5.763921 8.849473 1.081012 45 H 8.994405 2.702632 11.292883 2.164335 9.474899 46 H 7.864016 4.051315 8.925879 2.148174 7.685927 47 H 10.907797 5.048990 13.172304 3.409716 11.036811 48 H 10.013972 5.899611 11.226278 3.410420 9.559610 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715106 2.451267 2.450649 1.423365 32 H 6.801590 6.138925 8.069407 7.517271 8.391077 33 H 5.747120 5.236442 6.894888 6.474099 7.219181 34 H 6.980380 6.633233 8.245187 7.952948 8.684994 35 H 6.244671 4.596283 7.172964 5.787400 6.985017 36 H 7.692288 6.284692 8.739569 7.524158 8.673879 37 H 6.527697 5.374729 7.590542 6.620414 7.638532 38 H 6.927967 5.495564 7.831681 6.592108 7.692071 39 H 8.742160 7.056904 9.650058 8.146687 9.392401 40 H 11.161029 10.312166 12.409028 11.648304 12.641437 41 H 11.164564 9.507683 12.113038 10.597535 11.862562 42 H 9.276316 8.867389 10.476940 10.115804 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.867998 8.764109 10.700649 9.687248 10.624401 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399681 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158286 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061052 2.564659 1.776593 0.000000 35 H 8.218614 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879208 4.030806 2.561802 3.493656 3.465204 39 H 10.550871 4.311734 4.500791 4.652724 3.455631 40 H 14.000544 4.536937 6.138550 4.707839 6.437702 41 H 13.013053 5.810682 6.567382 6.204399 5.485200 42 H 12.186651 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584908 5.189836 5.964425 44 H 11.681137 6.870126 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822071 6.887195 6.744231 46 H 4.593754 5.574947 4.866249 6.221992 3.671382 47 H 2.674453 8.946577 7.720595 9.031728 8.214101 48 H 2.673213 8.048941 7.045431 8.554826 5.969098 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118973 4.648928 2.380628 0.000000 40 H 4.945169 6.183513 5.997524 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157389 6.977087 4.550428 5.269240 4.181143 43 H 6.856024 5.696151 6.559565 8.254969 9.369475 44 H 7.139970 8.291925 3.748340 4.556130 6.652789 45 H 8.034677 6.818803 7.355945 9.205177 11.167683 46 H 5.409666 4.672177 4.714354 6.089531 9.581559 47 H 9.745001 8.545777 8.813003 10.686478 13.296456 48 H 7.740516 6.970323 6.780035 8.170739 12.014619 41 42 43 44 45 41 H 0.000000 42 H 6.034537 0.000000 43 H 10.423527 7.522343 0.000000 44 H 5.465277 4.165525 9.284433 0.000000 45 H 11.571780 9.171204 2.215395 10.155142 0.000000 46 H 8.520337 8.398061 4.799521 8.139428 4.297821 47 H 13.148045 11.231533 4.669563 11.549690 2.454430 48 H 10.575620 10.628703 6.335642 9.836948 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095695540 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2625 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 710. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000327 -0.000004136 -0.000002074 2 9 -0.000000188 -0.000003034 -0.000001952 3 9 0.000000294 0.000001970 -0.000002436 4 8 0.000000128 0.000001778 0.000000683 5 7 -0.000000327 -0.000001565 0.000003172 6 7 -0.000000001 -0.000000259 -0.000001199 7 7 -0.000000125 0.000000190 0.000004306 8 7 -0.000000270 -0.000001709 0.000005097 9 7 0.000000230 0.000003319 0.000002422 10 6 0.000000063 0.000000028 -0.000000282 11 6 0.000000097 -0.000000516 -0.000002347 12 6 -0.000000210 -0.000001868 0.000001292 13 6 0.000000127 0.000000583 -0.000000989 14 6 0.000000286 0.000001499 -0.000003797 15 6 -0.000000125 -0.000001373 -0.000001859 16 6 0.000000038 -0.000000984 -0.000001702 17 6 0.000000179 0.000002612 -0.000000630 18 6 -0.000000019 -0.000001480 -0.000000857 19 6 -0.000000067 -0.000000580 -0.000002282 20 6 0.000000388 0.000003121 -0.000001049 21 6 -0.000000412 -0.000002565 0.000003430 22 6 -0.000000301 -0.000003691 -0.000001208 23 6 0.000000251 0.000001559 -0.000002058 24 6 -0.000000052 -0.000000509 -0.000000256 25 6 -0.000000294 0.000000106 0.000005555 26 6 -0.000000236 -0.000001742 0.000000263 27 6 0.000000226 0.000001734 0.000000165 28 6 -0.000000044 -0.000000745 0.000000814 29 6 0.000000249 0.000002716 0.000000904 30 6 0.000000092 0.000001487 0.000001103 31 6 0.000000014 0.000002450 0.000001953 32 1 -0.000000034 -0.000001753 -0.000003210 33 1 -0.000000256 -0.000001977 0.000001977 34 1 -0.000000350 -0.000003396 0.000000522 35 1 0.000000370 0.000002746 -0.000002995 36 1 0.000000354 0.000002105 -0.000004219 37 1 0.000000307 0.000001062 -0.000005307 38 1 0.000000091 0.000001949 0.000002171 39 1 0.000000343 0.000003841 0.000000071 40 1 -0.000000064 -0.000001823 -0.000002886 41 1 0.000000483 0.000004729 -0.000000844 42 1 -0.000000468 -0.000004026 0.000002603 43 1 -0.000000400 -0.000004994 -0.000001049 44 1 -0.000000149 0.000001221 0.000006775 45 1 -0.000000329 -0.000003482 0.000000097 46 1 0.000000261 0.000002684 -0.000000167 47 1 -0.000000194 -0.000001728 0.000001250 48 1 0.000000371 0.000004449 0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 Search for a local minimum. Step number 69 out of a maximum of 270 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 18 19 69 Trust test= 0.00D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00208 0.00337 0.00516 0.00539 Eigenvalues --- 0.00758 0.00993 0.01409 0.01459 0.01547 Eigenvalues --- 0.01641 0.01809 0.01904 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02139 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02326 Eigenvalues --- 0.02406 0.02465 0.02839 0.03340 0.03889 Eigenvalues --- 0.04649 0.04954 0.05208 0.05434 0.05628 Eigenvalues --- 0.05672 0.05882 0.06513 0.06860 0.07018 Eigenvalues --- 0.07731 0.07836 0.08430 0.09245 0.12772 Eigenvalues --- 0.14472 0.15359 0.15830 0.15979 0.16000 Eigenvalues --- 0.16003 0.16007 0.16008 0.16008 0.16025 Eigenvalues --- 0.16042 0.16047 0.16181 0.16312 0.17083 Eigenvalues --- 0.17927 0.19056 0.19434 0.20983 0.22030 Eigenvalues --- 0.22456 0.22869 0.23222 0.23452 0.23801 Eigenvalues --- 0.24130 0.24390 0.24870 0.24929 0.24983 Eigenvalues --- 0.25277 0.25495 0.26049 0.26628 0.27383 Eigenvalues --- 0.27578 0.29065 0.29511 0.30478 0.30817 Eigenvalues --- 0.31937 0.32722 0.33207 0.33702 0.34464 Eigenvalues --- 0.34475 0.34557 0.34597 0.34908 0.35288 Eigenvalues --- 0.35354 0.35385 0.35414 0.35531 0.35556 Eigenvalues --- 0.35651 0.35823 0.35860 0.36057 0.36353 Eigenvalues --- 0.37027 0.39853 0.41525 0.42353 0.42419 Eigenvalues --- 0.42835 0.43061 0.44876 0.45232 0.46158 Eigenvalues --- 0.46352 0.46677 0.46961 0.47119 0.47483 Eigenvalues --- 0.47906 0.48424 0.48873 0.50729 0.51384 Eigenvalues --- 0.52221 0.52939 0.54616 0.55301 0.59963 Eigenvalues --- 0.63362 0.65778 1.22079 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.07461903D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41658742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.865656D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948024 -0.992607 -1.521167 4 8 0 -0.807829 0.398002 -1.195069 5 7 0 -2.256605 1.996817 0.866779 6 7 0 1.600753 -1.023361 0.196155 7 7 0 -2.030568 2.790642 -0.215520 8 7 0 -3.938105 3.410173 0.846234 9 7 0 8.794185 0.587668 -1.735465 10 6 0 -1.523822 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690140 -0.895106 1.030173 19 6 0 -5.271900 -1.034653 0.121892 20 6 0 -4.766163 -0.362334 -2.155028 21 6 0 -3.399740 2.371833 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795964 -1.188322 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068352 3.618019 -0.172631 26 6 0 5.138297 -0.426767 1.262580 27 6 0 4.131802 -0.414479 -0.932555 28 6 0 6.369618 -0.127905 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030169 -0.683364 31 6 0 7.755398 0.336499 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387937 1.150011 1.199251 34 1 0 -1.754784 0.369083 2.022758 35 1 0 -0.119991 -1.965655 -1.733769 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381903 -0.694752 38 1 0 -1.067580 1.334180 -1.263877 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873115 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870617 2.347710 43 1 0 3.092248 -1.057008 3.208927 44 1 0 -3.189117 4.403492 -0.905458 45 1 0 5.064233 -0.544448 2.339141 46 1 0 3.253507 -0.527632 -1.558583 47 1 0 7.242977 -0.014857 1.340722 48 1 0 5.450786 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561951 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799867 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440163 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372270 2.818194 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291350 9.970609 4.342766 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731886 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174392 6.776110 25 C 6.931925 5.057746 6.174810 4.064955 2.089881 26 C 4.687851 8.733812 12.415659 6.486656 7.791983 27 C 4.985234 8.162060 11.110502 5.012883 7.061423 28 C 6.062761 10.024741 13.530468 7.443890 8.885471 29 C 6.297773 9.529118 12.338023 6.195477 8.249805 30 C 6.763753 10.391499 13.503796 7.325879 9.098867 31 C 8.182476 11.784107 14.765672 8.563699 10.369303 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900294 2.519959 5.198957 36 H 4.846393 3.915631 5.432272 3.124060 5.125782 37 H 3.965044 4.651823 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760365 4.855229 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589517 44 H 7.884547 6.060611 6.605026 4.668871 3.130892 45 H 4.405095 8.662549 12.625259 6.918090 7.888000 46 H 4.927899 7.580148 10.212191 4.181314 6.528136 47 H 6.756033 10.860237 14.509683 8.450808 9.721806 48 H 7.127419 10.038258 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150722 13.294469 0.000000 10 C 3.259495 2.981917 4.402388 10.471594 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608034 1.545998 13 C 4.680477 3.328884 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490284 8.878673 2.539491 16 C 5.548803 4.138997 4.253952 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117317 7.905876 6.863435 4.428303 19 C 6.873063 5.025233 4.696825 14.280632 3.858757 20 C 6.819284 4.602872 4.891325 13.600058 3.841600 21 C 6.176889 2.211264 1.325361 12.733716 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747942 23 C 7.395703 5.194955 4.979775 14.531207 4.325187 24 C 2.452673 6.938038 8.890093 5.399677 5.567373 25 C 6.593857 1.327926 1.355638 12.342822 4.069005 26 C 3.742647 7.995569 9.862887 4.835583 6.807050 27 C 2.837416 6.982961 9.105792 4.835988 5.722003 28 C 4.879060 8.940510 10.898919 3.515379 7.935260 29 C 4.221914 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969638 11.069242 2.592850 8.037408 31 C 6.469227 10.142981 12.272900 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112015 2.718729 4.223346 9.656093 2.161797 34 H 4.066326 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080532 9.272647 2.816348 36 H 4.023612 5.499754 6.754245 11.014818 2.759721 37 H 3.183610 6.416946 7.837749 10.016602 3.494623 38 H 3.848336 2.036586 4.123376 9.901216 1.933704 39 H 5.242429 3.559254 4.831639 11.546880 2.716102 40 H 7.614825 5.836090 5.196230 15.125958 4.720012 41 H 7.550368 5.200723 5.515768 13.995670 4.713456 42 H 6.480140 3.238615 2.156069 13.285749 3.897741 43 H 3.361917 7.264605 8.658169 7.724252 5.755645 44 H 7.321689 2.102269 2.148509 12.603529 4.910077 45 H 4.100908 8.245321 9.945345 5.638851 7.038491 46 H 2.460985 6.382492 8.544515 5.654582 5.007837 47 H 5.844810 9.812815 11.704356 3.497457 8.886344 48 H 4.853801 8.323776 10.556302 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591132 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687513 8.310155 6.611643 4.721868 27 C 5.226981 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865355 9.434779 7.671966 5.972251 29 C 6.590682 7.325263 8.410629 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492057 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642708 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909426 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718231 3.426277 5.354346 7.007165 42 H 4.941339 2.866132 3.708857 6.203398 5.552120 43 H 4.942723 5.336841 7.144104 5.843057 3.495854 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752525 8.532620 6.954119 4.842866 46 H 4.582059 5.547085 6.332712 4.472202 3.733280 47 H 8.292692 8.715495 10.397218 8.667811 6.866085 48 H 7.060794 7.836952 8.700504 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402029 4.127223 6.924783 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519336 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779517 1.463881 9.287582 9.147617 25 C 4.567086 4.128331 7.414530 5.156523 4.759797 26 C 9.123890 9.107476 2.503364 10.490134 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335981 10.121268 3.772450 11.691445 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149084 30 C 10.524712 9.993339 4.270606 11.838311 11.359629 31 C 11.873837 11.218353 5.693958 13.172006 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199399 4.726599 4.237201 5.201660 35 H 4.538167 3.777495 4.084395 5.554495 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307959 4.620658 7.161732 3.951053 5.121207 43 H 7.562487 8.271602 2.221458 8.915674 9.539875 44 H 5.448413 4.657968 8.147850 5.913278 5.173161 45 H 9.206911 9.459473 2.733620 10.582634 10.810523 46 H 7.469888 6.706737 2.674711 8.704230 8.043517 47 H 11.248030 11.131847 4.647537 12.615374 12.512412 48 H 9.895483 8.926659 4.628922 11.105405 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712879 8.830676 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218704 8.241811 0.000000 26 C 8.987385 3.009908 11.079730 1.404592 9.261167 27 C 8.382007 3.777855 9.803214 1.404061 8.287384 28 C 10.112867 4.392608 12.197013 2.426395 10.192231 29 C 9.577010 4.954259 11.044809 2.426735 9.312309 30 C 10.389577 5.209923 12.190054 2.806827 10.223145 31 C 11.663340 6.608854 13.463951 4.230191 11.362461 32 H 4.769403 4.220707 4.865102 5.680621 5.927786 33 H 3.261426 3.777022 6.106455 4.772146 3.893295 34 H 2.650068 4.434962 5.188847 6.037258 4.135309 35 H 6.311274 4.899289 5.688986 4.866670 6.504414 36 H 5.949610 5.809703 4.298699 6.363653 6.447135 37 H 6.865303 4.714256 5.933462 5.295563 7.529807 38 H 3.740004 5.586803 5.063545 5.680810 3.226427 39 H 4.611273 7.203512 3.373359 7.386066 4.187787 40 H 4.581693 8.530118 2.162898 10.014567 5.867302 41 H 5.565446 9.384184 2.144949 9.807393 5.254255 42 H 1.081384 6.873342 4.810264 8.373902 3.149074 43 H 7.545070 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763924 8.849475 1.081012 45 H 8.994421 2.702632 11.292888 2.164335 9.474918 46 H 7.864002 4.051314 8.925874 2.148174 7.685908 47 H 10.907810 5.048991 13.172308 3.409716 11.036826 48 H 10.013959 5.899611 11.226273 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747130 5.236436 6.894896 6.474094 7.219182 34 H 6.980388 6.633230 8.245193 7.952945 8.684996 35 H 6.244668 4.596285 7.172962 5.787401 6.985017 36 H 7.692285 6.284694 8.739566 7.524159 8.673878 37 H 6.527691 5.374734 7.590537 6.620418 7.638531 38 H 6.927974 5.495557 7.831687 6.592102 7.692071 39 H 8.742163 7.056901 9.650061 8.146683 9.392401 40 H 11.161031 10.312165 12.409031 11.648303 12.641437 41 H 11.164566 9.507679 12.113040 10.597531 11.862561 42 H 9.276324 8.867383 10.476947 10.115798 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868010 8.764099 10.700659 9.687237 10.624400 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545547 3.311540 0.000000 34 H 10.061054 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138550 4.707838 6.437702 41 H 13.013052 5.810682 6.567382 6.204398 5.485200 42 H 12.186650 4.674165 3.656043 2.544609 6.692923 43 H 6.607810 5.157017 4.584912 5.189841 5.964425 44 H 11.681136 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822087 6.887208 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671387 47 H 2.674453 8.946576 7.720607 9.031737 8.214098 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977090 4.550429 5.269243 4.181148 43 H 6.856023 5.696150 6.559567 8.254970 9.369477 44 H 7.139971 8.291926 3.748341 4.556132 6.652792 45 H 8.034673 6.818794 7.355957 9.205184 11.167687 46 H 5.409670 4.672188 4.714338 6.089523 9.581555 47 H 9.744998 8.545769 8.813012 10.686483 13.296460 48 H 7.740519 6.970329 6.780023 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423528 7.522346 0.000000 44 H 5.465280 4.165525 9.284437 0.000000 45 H 11.571785 9.171220 2.215395 10.155162 0.000000 46 H 8.520331 8.398049 4.799521 8.139407 4.297821 47 H 13.148049 11.231544 4.669563 11.549706 2.454431 48 H 10.575615 10.628693 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093617092 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1349. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2327 1754. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000316 -0.000004157 -0.000002109 2 9 -0.000000165 -0.000003054 -0.000001871 3 9 0.000000337 0.000001975 -0.000002410 4 8 0.000000154 0.000001843 0.000000719 5 7 -0.000000306 -0.000001716 0.000003202 6 7 -0.000000023 -0.000000252 -0.000001243 7 7 -0.000000008 0.000000216 0.000004212 8 7 -0.000000189 -0.000001755 0.000005044 9 7 0.000000204 0.000003313 0.000002431 10 6 0.000000071 0.000000037 -0.000000295 11 6 0.000000129 -0.000000469 -0.000002308 12 6 -0.000000185 -0.000001916 0.000001273 13 6 0.000000163 0.000000640 -0.000000999 14 6 0.000000295 0.000001473 -0.000003804 15 6 -0.000000126 -0.000001397 -0.000001795 16 6 0.000000005 -0.000000963 -0.000001732 17 6 0.000000055 0.000002603 -0.000000730 18 6 0.000000015 -0.000001520 -0.000000854 19 6 -0.000000138 -0.000000599 -0.000002270 20 6 0.000000420 0.000003113 -0.000000972 21 6 -0.000000494 -0.000002422 0.000003417 22 6 -0.000000328 -0.000003670 -0.000001195 23 6 0.000000252 0.000001578 -0.000002167 24 6 -0.000000119 -0.000000501 -0.000000345 25 6 -0.000000460 0.000000126 0.000005654 26 6 -0.000000296 -0.000001784 0.000000343 27 6 0.000000227 0.000001755 0.000000187 28 6 0.000000009 -0.000000758 0.000000966 29 6 0.000000082 0.000002700 0.000000831 30 6 0.000000017 0.000001474 0.000001076 31 6 0.000000249 0.000002504 0.000001865 32 1 -0.000000049 -0.000001738 -0.000003205 33 1 -0.000000250 -0.000001973 0.000001967 34 1 -0.000000341 -0.000003399 0.000000522 35 1 0.000000371 0.000002743 -0.000002997 36 1 0.000000358 0.000002103 -0.000004214 37 1 0.000000304 0.000001068 -0.000005305 38 1 0.000000077 0.000001943 0.000002175 39 1 0.000000353 0.000003844 0.000000095 40 1 -0.000000057 -0.000001823 -0.000002876 41 1 0.000000486 0.000004726 -0.000000835 42 1 -0.000000451 -0.000004067 0.000002603 43 1 -0.000000409 -0.000004983 -0.000001039 44 1 -0.000000122 0.000001193 0.000006781 45 1 -0.000000301 -0.000003455 0.000000085 46 1 0.000000292 0.000002674 -0.000000166 47 1 -0.000000179 -0.000001718 0.000001273 48 1 0.000000389 0.000004444 0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000037 Search for a local minimum. Step number 70 out of a maximum of 270 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 18 19 70 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00211 0.00335 0.00516 0.00539 Eigenvalues --- 0.00760 0.00992 0.01408 0.01459 0.01547 Eigenvalues --- 0.01642 0.01809 0.01904 0.02031 0.02043 Eigenvalues --- 0.02111 0.02121 0.02127 0.02140 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02236 0.02257 0.02260 0.02271 0.02326 Eigenvalues --- 0.02406 0.02465 0.02837 0.03347 0.03888 Eigenvalues --- 0.04648 0.04956 0.05210 0.05436 0.05628 Eigenvalues --- 0.05672 0.05881 0.06518 0.06861 0.07019 Eigenvalues --- 0.07732 0.07843 0.08435 0.09244 0.12768 Eigenvalues --- 0.14468 0.15365 0.15814 0.15978 0.16000 Eigenvalues --- 0.16002 0.16006 0.16007 0.16008 0.16018 Eigenvalues --- 0.16042 0.16048 0.16182 0.16319 0.17083 Eigenvalues --- 0.17932 0.19052 0.19434 0.20959 0.22029 Eigenvalues --- 0.22452 0.22863 0.23228 0.23462 0.23792 Eigenvalues --- 0.24138 0.24391 0.24871 0.24933 0.24999 Eigenvalues --- 0.25277 0.25498 0.26053 0.26633 0.27386 Eigenvalues --- 0.27570 0.29097 0.29528 0.30493 0.30832 Eigenvalues --- 0.31951 0.32717 0.33205 0.33699 0.34465 Eigenvalues --- 0.34474 0.34559 0.34599 0.34909 0.35294 Eigenvalues --- 0.35356 0.35388 0.35414 0.35535 0.35557 Eigenvalues --- 0.35650 0.35821 0.35861 0.36055 0.36345 Eigenvalues --- 0.37028 0.39821 0.41519 0.42289 0.42445 Eigenvalues --- 0.42891 0.43089 0.44805 0.45240 0.46152 Eigenvalues --- 0.46327 0.46676 0.46965 0.47127 0.47473 Eigenvalues --- 0.47905 0.48422 0.48871 0.50777 0.51483 Eigenvalues --- 0.52188 0.52938 0.54632 0.55300 0.59921 Eigenvalues --- 0.63356 0.65748 1.22069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.69706790D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41083402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 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-0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.336303D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456141 2.590353 2 9 0 -3.561516 -1.046526 1.719352 3 9 0 -6.948023 -0.992604 -1.521171 4 8 0 -0.807827 0.398003 -1.195067 5 7 0 -2.256606 1.996816 0.866782 6 7 0 1.600753 -1.023362 0.196155 7 7 0 -2.030569 2.790642 -0.215517 8 7 0 -3.938108 3.410169 0.846236 9 7 0 8.794185 0.587666 -1.735467 10 6 0 -1.523821 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427890 0.829457 1.089621 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439442 -0.163465 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271900 -1.034651 0.121890 20 6 0 -4.766161 -0.362332 -2.155030 21 6 0 -3.399742 2.371829 1.469609 22 6 0 2.418075 -1.093434 2.365072 23 6 0 -5.660646 -0.795962 -1.188324 24 6 0 3.998367 -0.576514 0.455726 25 6 0 -3.068355 3.618017 -0.172628 26 6 0 5.138297 -0.426762 1.262580 27 6 0 4.131803 -0.414484 -0.932556 28 6 0 6.369618 -0.127901 0.707344 29 6 0 5.358774 -0.115624 -1.500269 30 6 0 6.490894 0.030167 -0.683365 31 6 0 7.755398 0.336497 -1.260562 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150011 1.199253 34 1 0 -1.754784 0.369081 2.022759 35 1 0 -0.119991 -1.965654 -1.733769 36 1 0 -1.752110 -2.572892 -1.399689 37 1 0 -0.343196 -3.381903 -0.694752 38 1 0 -1.067579 1.334181 -1.263875 39 1 0 -2.718141 0.170980 -2.524827 40 1 0 -5.976012 -1.369681 0.873112 41 1 0 -5.106331 -0.186786 -3.168841 42 1 0 -3.783292 1.870612 2.347711 43 1 0 3.092248 -1.057005 3.208928 44 1 0 -3.189120 4.403490 -0.905455 45 1 0 5.064232 -0.544439 2.339141 46 1 0 3.253508 -0.527641 -1.558584 47 1 0 7.242976 -0.014849 1.340721 48 1 0 5.450787 0.006654 -2.574349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687465 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899453 3.419297 6.053787 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123626 4.944739 7 N 5.805655 4.561948 6.340270 2.859953 1.361111 8 N 6.986591 4.557004 5.835119 4.799866 2.196688 9 N 9.349245 12.933279 15.822777 9.619077 11.440165 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377879 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818196 5.004308 15 C 1.755722 4.177060 7.841664 2.980874 4.315639 16 C 5.210151 1.357045 3.592753 3.735861 3.312714 17 C 6.203377 3.617776 3.614998 2.755154 3.620468 18 C 2.543079 6.291351 9.970609 4.342764 5.732382 19 C 6.532765 2.340393 2.347510 4.869786 4.340121 20 C 7.367082 4.114624 2.357868 4.143433 4.582007 21 C 5.764391 3.431282 5.731882 4.208861 1.345658 22 C 1.710383 6.014537 10.140849 5.030449 5.800617 23 C 7.480815 3.594956 1.344171 4.997544 4.859069 24 C 3.975608 7.679160 11.131249 5.174390 6.776111 25 C 6.931923 5.057742 6.174805 4.064954 2.089881 26 C 4.687851 8.733813 12.415658 6.486653 7.791982 27 C 4.985234 8.162062 11.110501 5.012883 7.061427 28 C 6.062762 10.024742 13.530467 7.443888 8.885470 29 C 6.297773 9.529119 12.338022 6.195477 8.249809 30 C 6.763754 10.391500 13.503794 7.325877 9.098869 31 C 8.182476 11.784108 14.765670 8.563697 10.369305 32 H 2.792873 2.385045 6.102258 3.303264 4.044422 33 H 3.170044 3.894468 7.417967 2.544522 2.078350 34 H 3.160222 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900293 2.519960 5.198958 36 H 4.846393 3.915631 5.432272 3.124061 5.125782 37 H 3.965045 4.651824 7.072160 3.841079 5.918626 38 H 5.097818 4.559291 6.329277 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953781 2.578825 2.611433 5.840565 5.016704 41 H 8.319557 5.198080 2.599228 4.766014 5.401416 42 H 5.637766 2.992275 5.760362 4.855228 2.130692 43 H 2.443917 6.818469 11.098874 6.059935 6.589515 44 H 7.884545 6.060608 6.605020 4.668871 3.130892 45 H 4.405095 8.662549 12.625258 6.918086 7.887997 46 H 4.927899 7.580150 10.212190 4.181317 6.528142 47 H 6.756033 10.860238 14.509682 8.450805 9.721804 48 H 7.127419 10.038260 12.483516 6.420734 8.672141 6 7 8 9 10 6 N 0.000000 7 N 5.282292 0.000000 8 N 7.124451 2.269325 0.000000 9 N 7.620501 11.150724 13.294473 0.000000 10 C 3.259495 2.981917 4.402387 10.471593 0.000000 11 C 2.489872 4.477509 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328882 4.134687 11.886325 1.529507 14 C 2.976519 5.407381 6.876422 10.042854 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548804 4.138995 4.253947 12.994067 2.566546 17 C 5.484103 3.630540 4.466854 12.256772 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428302 19 C 6.873064 5.025230 4.696819 14.280631 3.858757 20 C 6.819283 4.602870 4.891322 13.600055 3.841600 21 C 6.176890 2.211264 1.325361 12.733719 3.512917 22 C 2.318863 6.444837 7.936647 7.765005 4.747941 23 C 7.395702 5.194953 4.979770 14.531205 4.325187 24 C 2.452673 6.938039 8.890095 5.399677 5.567372 25 C 6.593859 1.327926 1.355638 12.342825 4.069005 26 C 3.742647 7.995568 9.862886 4.835584 6.807048 27 C 2.837416 6.982966 9.105797 4.835988 5.722004 28 C 4.879060 8.940509 10.898920 3.515379 7.935258 29 C 4.221914 8.043591 10.216130 3.514539 7.022452 30 C 5.079070 8.969640 11.069245 2.592850 8.037408 31 C 6.469227 10.142983 12.272903 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112017 2.718728 4.223346 9.656095 2.161797 34 H 4.066326 3.309063 3.924198 11.200571 2.202360 35 H 2.751996 5.345816 7.080531 9.272647 2.816348 36 H 4.023612 5.499754 6.754242 11.014818 2.759721 37 H 3.183609 6.416946 7.837747 10.016601 3.494623 38 H 3.848337 2.036586 4.123376 9.901216 1.933704 39 H 5.242427 3.559254 4.831638 11.546877 2.716102 40 H 7.614826 5.836087 5.196223 15.125958 4.720013 41 H 7.550367 5.200721 5.515765 13.995667 4.713456 42 H 6.480141 3.238615 2.156069 13.285752 3.897740 43 H 3.361917 7.264603 8.658167 7.724252 5.755643 44 H 7.321691 2.102269 2.148509 12.603533 4.910076 45 H 4.100908 8.245317 9.945342 5.638851 7.038489 46 H 2.460985 6.382500 8.544522 5.654582 5.007839 47 H 5.844810 9.812813 11.704354 3.497458 8.886342 48 H 4.853801 8.323783 10.556309 3.495655 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591132 4.895285 18 C 3.667849 4.464955 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452259 4.841946 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472818 4.017822 6.504781 6.180375 26 C 6.160012 6.687512 8.310154 6.611643 4.721868 27 C 5.226981 6.045393 7.131857 5.283637 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972252 29 C 6.590682 7.325266 8.410628 6.556540 5.515956 30 C 7.549287 8.154109 9.488077 7.656161 6.312958 31 C 8.920727 9.492058 10.793567 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204483 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228210 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741893 39 H 3.743868 3.893915 2.131656 3.593827 4.909425 40 H 5.173054 5.056530 3.427959 5.629370 6.493619 41 H 5.621460 5.718231 3.426276 5.354346 7.007165 42 H 4.941337 2.866131 3.708855 6.203395 5.552120 43 H 4.942723 5.336839 7.144104 5.843058 3.495854 44 H 6.458155 4.456004 4.813002 7.234621 7.034389 45 H 6.337562 6.752521 8.532618 6.954120 4.842866 46 H 4.582059 5.547089 6.332713 4.472200 3.733281 47 H 8.292692 8.715493 10.397217 8.667812 6.866086 48 H 7.060794 7.836956 8.700504 6.854955 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391140 8.125625 2.427375 0.000000 21 C 3.402025 4.127222 6.924783 4.114053 4.741386 22 C 6.649343 7.239749 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779515 1.463881 9.287583 9.147616 25 C 4.567082 4.128329 7.414531 5.156518 4.759794 26 C 9.123890 9.107474 2.503364 10.490133 10.477714 27 C 8.196402 7.623425 2.482276 9.482937 8.981699 28 C 10.335981 10.121266 3.772450 11.691445 11.500161 29 C 9.523745 8.803013 3.759300 10.792925 10.149083 30 C 10.524712 9.993337 4.270606 11.838310 11.359627 31 C 11.873837 11.218352 5.693958 13.172005 12.572903 32 H 2.772116 3.860978 4.307461 4.003768 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777494 4.084395 5.554494 4.933052 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550931 38 H 3.973736 2.853455 4.934858 5.020759 4.165552 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307955 4.620657 7.161733 3.951049 5.121205 43 H 7.562487 8.271601 2.221458 8.915675 9.539874 44 H 5.448409 4.657965 8.147850 5.913273 5.173157 45 H 9.206910 9.459471 2.733620 10.582634 10.810521 46 H 7.469890 6.706737 2.674711 8.704231 8.043517 47 H 11.248030 11.131845 4.647538 12.615374 12.512409 48 H 9.895483 8.926658 4.628922 11.105405 10.232204 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712876 8.830676 0.000000 24 C 8.028244 2.531824 9.800387 0.000000 25 C 2.088000 7.664111 5.218699 8.241813 0.000000 26 C 8.987385 3.009908 11.079729 1.404592 9.261166 27 C 8.382011 3.777855 9.803213 1.404061 8.287390 28 C 10.112867 4.392608 12.197012 2.426395 10.192231 29 C 9.577014 4.954259 11.044808 2.426735 9.312315 30 C 10.389579 5.209924 12.190053 2.806827 10.223148 31 C 11.663343 6.608854 13.463949 4.230191 11.362465 32 H 4.769401 4.220707 4.865103 5.680621 5.927784 33 H 3.261426 3.777020 6.106455 4.772147 3.893295 34 H 2.650069 4.434961 5.188848 6.037258 4.135309 35 H 6.311273 4.899290 5.688985 4.866670 6.504414 36 H 5.949608 5.809704 4.298699 6.363653 6.447134 37 H 6.865301 4.714257 5.933463 5.295562 7.529806 38 H 3.740004 5.586801 5.063544 5.680809 3.226427 39 H 4.611272 7.203511 3.373359 7.386063 4.187786 40 H 4.581689 8.530119 2.162899 10.014567 5.867297 41 H 5.565445 9.384182 2.144949 9.807391 5.254252 42 H 1.081384 6.873341 4.810261 8.373903 3.149074 43 H 7.545069 1.080708 9.798832 2.938034 8.440602 44 H 3.132561 8.506066 5.763918 8.849476 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474914 46 H 7.864008 4.051314 8.925874 2.148174 7.685916 47 H 10.907808 5.048991 13.172307 3.409717 11.036824 48 H 10.013966 5.899611 11.226273 3.410420 9.559602 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383386 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423365 32 H 6.801590 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236440 6.894895 6.474097 7.219184 34 H 6.980387 6.633232 8.245193 7.952947 8.684997 35 H 6.244669 4.596283 7.172962 5.787400 6.985016 36 H 7.692285 6.284693 8.739567 7.524158 8.673877 37 H 6.527692 5.374731 7.590538 6.620415 7.638530 38 H 6.927971 5.495559 7.831684 6.592103 7.692071 39 H 8.742160 7.056899 9.650058 8.146682 9.392398 40 H 11.161032 10.312165 12.409031 11.648303 12.641437 41 H 11.164564 9.507678 12.113037 10.597529 11.862558 42 H 9.276324 8.867386 10.476947 10.115802 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764104 10.700659 9.687244 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513132 1.773178 37 H 8.929382 2.486994 4.911975 4.842243 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465204 39 H 10.550867 4.311733 4.500791 4.652724 3.455628 40 H 14.000544 4.536938 6.138550 4.707839 6.437701 41 H 13.013049 5.810682 6.567382 6.204399 5.485198 42 H 12.186653 4.674162 3.656044 2.544609 6.692921 43 H 6.607811 5.157018 4.584910 5.189839 5.964425 44 H 11.681139 6.870126 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822083 6.887205 6.744229 46 H 4.593753 5.574948 4.866241 6.221987 3.671385 47 H 2.674453 8.946577 7.720605 9.031736 8.214098 48 H 2.673213 8.048941 7.045426 8.554823 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805214 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945168 6.183514 5.997524 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157388 6.977087 4.550429 5.269242 4.181143 43 H 6.856024 5.696151 6.559564 8.254968 9.369478 44 H 7.139970 8.291925 3.748341 4.556130 6.652787 45 H 8.034674 6.818796 7.355953 9.205180 11.167688 46 H 5.409668 4.672183 4.714343 6.089523 9.581556 47 H 9.744999 8.545771 8.813009 10.686480 13.296460 48 H 7.740517 6.970326 6.780027 8.170731 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423526 7.522345 0.000000 44 H 5.465276 4.165525 9.284435 0.000000 45 H 11.571782 9.171217 2.215395 10.155158 0.000000 46 H 8.520330 8.398054 4.799521 8.139416 4.297821 47 H 13.148045 11.231543 4.669564 11.549704 2.454431 48 H 10.575613 10.628698 6.335642 9.836939 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095301907 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1626 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000267 -0.000004141 -0.000002016 2 9 -0.000000230 -0.000003000 -0.000002119 3 9 0.000000209 0.000001961 -0.000002476 4 8 0.000000120 0.000001838 0.000000698 5 7 -0.000000288 -0.000001419 0.000002963 6 7 0.000000071 -0.000000240 -0.000001265 7 7 -0.000000234 0.000000119 0.000004503 8 7 -0.000000518 -0.000001540 0.000005111 9 7 0.000000270 0.000003327 0.000002412 10 6 -0.000000051 0.000000048 -0.000000262 11 6 -0.000000000 -0.000000492 -0.000002395 12 6 -0.000000260 -0.000001810 0.000001329 13 6 0.000000022 0.000000488 -0.000000838 14 6 0.000000273 0.000001481 -0.000003805 15 6 -0.000000032 -0.000001366 -0.000001826 16 6 0.000000017 -0.000000975 -0.000001810 17 6 0.000000393 0.000002618 -0.000000472 18 6 -0.000000158 -0.000001514 -0.000000808 19 6 0.000000119 -0.000000555 -0.000002221 20 6 0.000000321 0.000003144 -0.000001182 21 6 -0.000000211 -0.000002797 0.000003517 22 6 -0.000000298 -0.000003684 -0.000001231 23 6 0.000000213 0.000001492 -0.000001829 24 6 -0.000000033 -0.000000517 -0.000000083 25 6 -0.000000019 -0.000000007 0.000005434 26 6 -0.000000076 -0.000001706 0.000000240 27 6 0.000000146 0.000001718 0.000000091 28 6 -0.000000134 -0.000000742 0.000000794 29 6 0.000000383 0.000002734 0.000000825 30 6 0.000000212 0.000001501 0.000001212 31 6 -0.000000140 0.000002414 0.000002005 32 1 -0.000000026 -0.000001743 -0.000003213 33 1 -0.000000286 -0.000001993 0.000001974 34 1 -0.000000318 -0.000003381 0.000000492 35 1 0.000000374 0.000002745 -0.000002999 36 1 0.000000371 0.000002106 -0.000004212 37 1 0.000000314 0.000001053 -0.000005305 38 1 0.000000113 0.000001913 0.000002149 39 1 0.000000357 0.000003855 0.000000032 40 1 -0.000000046 -0.000001809 -0.000002924 41 1 0.000000455 0.000004740 -0.000000918 42 1 -0.000000502 -0.000004032 0.000002645 43 1 -0.000000435 -0.000004999 -0.000001069 44 1 -0.000000178 0.000001255 0.000006764 45 1 -0.000000330 -0.000003478 0.000000050 46 1 0.000000228 0.000002682 -0.000000197 47 1 -0.000000261 -0.000001743 0.000001221 48 1 0.000000351 0.000004452 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000036 Search for a local minimum. Step number 71 out of a maximum of 270 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 18 19 71 Trust test= 0.00D+00 RLast= 9.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00337 0.00516 0.00539 Eigenvalues --- 0.00758 0.00993 0.01408 0.01460 0.01547 Eigenvalues --- 0.01642 0.01809 0.01904 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02139 0.02172 Eigenvalues --- 0.02173 0.02195 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02406 0.02465 0.02839 0.03342 0.03890 Eigenvalues --- 0.04654 0.04955 0.05210 0.05434 0.05628 Eigenvalues --- 0.05672 0.05882 0.06514 0.06861 0.07019 Eigenvalues --- 0.07737 0.07841 0.08434 0.09245 0.12778 Eigenvalues --- 0.14475 0.15365 0.15828 0.15977 0.16000 Eigenvalues --- 0.16002 0.16007 0.16007 0.16008 0.16025 Eigenvalues --- 0.16043 0.16048 0.16184 0.16315 0.17082 Eigenvalues --- 0.17930 0.19054 0.19434 0.20977 0.22029 Eigenvalues --- 0.22454 0.22867 0.23228 0.23456 0.23796 Eigenvalues --- 0.24137 0.24392 0.24869 0.24934 0.24994 Eigenvalues --- 0.25279 0.25497 0.26055 0.26636 0.27391 Eigenvalues --- 0.27574 0.29074 0.29524 0.30486 0.30844 Eigenvalues --- 0.31944 0.32708 0.33206 0.33699 0.34465 Eigenvalues --- 0.34477 0.34558 0.34597 0.34908 0.35283 Eigenvalues --- 0.35356 0.35384 0.35413 0.35532 0.35557 Eigenvalues --- 0.35649 0.35816 0.35861 0.36055 0.36354 Eigenvalues --- 0.37032 0.39839 0.41525 0.42266 0.42406 Eigenvalues --- 0.42893 0.43083 0.44858 0.45246 0.46167 Eigenvalues --- 0.46410 0.46676 0.46967 0.47127 0.47479 Eigenvalues --- 0.47899 0.48435 0.48886 0.50689 0.51466 Eigenvalues --- 0.52239 0.52938 0.54627 0.55310 0.59962 Eigenvalues --- 0.63339 0.65811 1.22030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-7.79661587D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41338967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 -0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 0.00000 0.00000 0.00000 0.00000 2.14032 A28 2.11313 -0.00000 0.00000 -0.00000 -0.00000 2.11313 A29 2.02969 0.00000 0.00000 -0.00000 -0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 -0.00000 -0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 0.00000 0.00000 0.00000 0.00000 2.06809 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 -0.00000 0.00000 -0.00000 -0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 -0.00000 0.00000 -0.00000 -0.00000 2.15224 A69 2.11162 0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A71 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A72 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A73 2.07346 0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 0.00000 0.00000 0.00000 0.00000 2.09845 A75 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A76 2.09993 -0.00000 0.00000 -0.00000 -0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87966 -0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 -0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.500141D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456143 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948024 -0.992607 -1.521168 4 8 0 -0.807829 0.398002 -1.195069 5 7 0 -2.256605 1.996817 0.866779 6 7 0 1.600753 -1.023361 0.196155 7 7 0 -2.030568 2.790642 -0.215520 8 7 0 -3.938105 3.410173 0.846234 9 7 0 8.794185 0.587668 -1.735465 10 6 0 -1.523822 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985940 -0.386801 -0.484943 14 6 0 -0.760024 -2.410832 -0.970603 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439443 -0.163467 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271900 -1.034653 0.121892 20 6 0 -4.766163 -0.362334 -2.155029 21 6 0 -3.399740 2.371833 1.469608 22 6 0 2.418074 -1.093436 2.365071 23 6 0 -5.660647 -0.795964 -1.188322 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068352 3.618019 -0.172630 26 6 0 5.138297 -0.426767 1.262580 27 6 0 4.131802 -0.414479 -0.932555 28 6 0 6.369618 -0.127905 0.707344 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030169 -0.683364 31 6 0 7.755398 0.336499 -1.260560 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199251 34 1 0 -1.754784 0.369083 2.022758 35 1 0 -0.119991 -1.965655 -1.733769 36 1 0 -1.752110 -2.572893 -1.399689 37 1 0 -0.343196 -3.381903 -0.694751 38 1 0 -1.067579 1.334180 -1.263877 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873115 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783290 1.870616 2.347710 43 1 0 3.092248 -1.057008 3.208927 44 1 0 -3.189117 4.403491 -0.905458 45 1 0 5.064233 -0.544447 2.339141 46 1 0 3.253507 -0.527632 -1.558583 47 1 0 7.242977 -0.014857 1.340722 48 1 0 5.450786 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799867 2.196688 9 N 9.349244 12.933278 15.822779 9.619078 11.440163 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372270 2.818195 5.004309 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755154 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532764 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731886 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030451 5.800618 23 C 7.480815 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174391 6.776110 25 C 6.931925 5.057745 6.174810 4.064954 2.089881 26 C 4.687851 8.733813 12.415659 6.486655 7.791983 27 C 4.985235 8.162060 11.110501 5.012882 7.061423 28 C 6.062761 10.024741 13.530468 7.443890 8.885470 29 C 6.297773 9.529118 12.338023 6.195477 8.249805 30 C 6.763753 10.391499 13.503796 7.325878 9.098867 31 C 8.182476 11.784107 14.765672 8.563698 10.369302 32 H 2.792872 2.385044 6.102258 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961143 6.900294 2.519959 5.198958 36 H 4.846392 3.915631 5.432272 3.124060 5.125782 37 H 3.965043 4.651823 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953780 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992279 5.760365 4.855229 2.130692 43 H 2.443917 6.818468 11.098874 6.059937 6.589516 44 H 7.884547 6.060611 6.605025 4.668871 3.130892 45 H 4.405095 8.662549 12.625259 6.918090 7.888000 46 H 4.927899 7.580148 10.212190 4.181314 6.528136 47 H 6.756032 10.860237 14.509683 8.450808 9.721805 48 H 7.127419 10.038258 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620500 11.150721 13.294469 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253951 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117317 7.905876 6.863435 4.428303 19 C 6.873063 5.025232 4.696824 14.280631 3.858757 20 C 6.819284 4.602872 4.891325 13.600057 3.841600 21 C 6.176888 2.211264 1.325361 12.733716 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747942 23 C 7.395702 5.194955 4.979774 14.531206 4.325187 24 C 2.452673 6.938037 8.890093 5.399676 5.567372 25 C 6.593857 1.327926 1.355638 12.342822 4.069005 26 C 3.742647 7.995569 9.862886 4.835583 6.807049 27 C 2.837416 6.982961 9.105792 4.835988 5.722003 28 C 4.879060 8.940510 10.898919 3.515378 7.935259 29 C 4.221914 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969637 11.069242 2.592850 8.037408 31 C 6.469227 10.142981 12.272900 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112015 2.718728 4.223346 9.656093 2.161797 34 H 4.066326 3.309063 3.924198 11.200569 2.202360 35 H 2.751996 5.345816 7.080532 9.272647 2.816348 36 H 4.023612 5.499754 6.754244 11.014818 2.759721 37 H 3.183610 6.416946 7.837748 10.016602 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242428 3.559254 4.831639 11.546879 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200723 5.515768 13.995669 4.713456 42 H 6.480140 3.238615 2.156069 13.285749 3.897741 43 H 3.361917 7.264605 8.658168 7.724251 5.755645 44 H 7.321689 2.102269 2.148509 12.603528 4.910077 45 H 4.100908 8.245321 9.945345 5.638850 7.038491 46 H 2.460985 6.382492 8.544515 5.654582 5.007837 47 H 5.844810 9.812815 11.704355 3.497457 8.886343 48 H 4.853801 8.323776 10.556302 3.495655 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502871 17 C 3.561602 3.647800 1.396624 3.591132 4.895286 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598186 3.472817 4.017824 6.504782 6.180375 26 C 6.160012 6.687513 8.310155 6.611643 4.721868 27 C 5.226981 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865355 9.434779 7.671966 5.972252 29 C 6.590682 7.325263 8.410628 6.556542 5.515956 30 C 7.549288 8.154107 9.488078 7.656161 6.312958 31 C 8.920727 9.492056 10.793567 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150925 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642708 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354346 7.007165 42 H 4.941338 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813004 7.234621 7.034388 45 H 6.337562 6.752524 8.532620 6.954119 4.842866 46 H 4.582059 5.547085 6.332712 4.472203 3.733281 47 H 8.292691 8.715495 10.397218 8.667811 6.866085 48 H 7.060794 7.836952 8.700504 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924783 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567085 4.128331 7.414530 5.156522 4.759797 26 C 9.123890 9.107476 2.503364 10.490134 10.477716 27 C 8.196402 7.623425 2.482276 9.482936 8.981700 28 C 10.335981 10.121268 3.772450 11.691445 11.500163 29 C 9.523745 8.803013 3.759300 10.792925 10.149084 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693957 13.172005 12.572904 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777495 4.084395 5.554494 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307958 4.620658 7.161732 3.951053 5.121207 43 H 7.562487 8.271602 2.221458 8.915674 9.539874 44 H 5.448412 4.657967 8.147849 5.913277 5.173160 45 H 9.206911 9.459473 2.733620 10.582634 10.810523 46 H 7.469888 6.706736 2.674711 8.704230 8.043517 47 H 11.248030 11.131847 4.647537 12.615374 12.512411 48 H 9.895483 8.926659 4.628922 11.105405 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712879 8.830676 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241811 0.000000 26 C 8.987385 3.009908 11.079730 1.404592 9.261167 27 C 8.382007 3.777855 9.803214 1.404061 8.287384 28 C 10.112867 4.392608 12.197013 2.426395 10.192231 29 C 9.577010 4.954259 11.044809 2.426735 9.312309 30 C 10.389576 5.209923 12.190054 2.806827 10.223145 31 C 11.663340 6.608853 13.463950 4.230191 11.362461 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777022 6.106455 4.772146 3.893295 34 H 2.650069 4.434962 5.188847 6.037258 4.135309 35 H 6.311274 4.899289 5.688986 4.866670 6.504414 36 H 5.949610 5.809703 4.298699 6.363653 6.447135 37 H 6.865303 4.714256 5.933462 5.295563 7.529807 38 H 3.740004 5.586803 5.063545 5.680810 3.226427 39 H 4.611273 7.203512 3.373359 7.386065 4.187787 40 H 4.581693 8.530118 2.162899 10.014567 5.867302 41 H 5.565446 9.384183 2.144949 9.807392 5.254255 42 H 1.081384 6.873342 4.810264 8.373901 3.149074 43 H 7.545070 1.080708 9.798832 2.938034 8.440604 44 H 3.132561 8.506067 5.763923 8.849474 1.081012 45 H 8.994421 2.702632 11.292888 2.164335 9.474917 46 H 7.864002 4.051314 8.925874 2.148174 7.685908 47 H 10.907809 5.048991 13.172308 3.409716 11.036825 48 H 10.013960 5.899611 11.226273 3.410420 9.559594 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451266 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747130 5.236436 6.894896 6.474094 7.219182 34 H 6.980388 6.633229 8.245193 7.952945 8.684996 35 H 6.244668 4.596285 7.172962 5.787402 6.985017 36 H 7.692285 6.284694 8.739566 7.524159 8.673878 37 H 6.527691 5.374734 7.590537 6.620418 7.638531 38 H 6.927974 5.495557 7.831686 6.592102 7.692071 39 H 8.742163 7.056900 9.650061 8.146683 9.392400 40 H 11.161031 10.312165 12.409031 11.648303 12.641437 41 H 11.164566 9.507679 12.113040 10.597531 11.862561 42 H 9.276324 8.867383 10.476947 10.115798 10.868923 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868009 8.764099 10.700659 9.687237 10.624400 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545547 3.311540 0.000000 34 H 10.061053 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550869 4.311733 4.500791 4.652723 3.455629 40 H 14.000543 4.536937 6.138550 4.707838 6.437701 41 H 13.013051 5.810682 6.567382 6.204398 5.485199 42 H 12.186650 4.674164 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681136 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822087 6.887207 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671388 47 H 2.674453 8.946576 7.720607 9.031737 8.214098 48 H 2.673212 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269243 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369477 44 H 7.139971 8.291925 3.748341 4.556131 6.652792 45 H 8.034673 6.818794 7.355957 9.205183 11.167687 46 H 5.409671 4.672188 4.714338 6.089523 9.581555 47 H 9.744998 8.545769 8.813012 10.686483 13.296460 48 H 7.740519 6.970330 6.780023 8.170732 12.014616 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465280 4.165525 9.284436 0.000000 45 H 11.571784 9.171219 2.215395 10.155161 0.000000 46 H 8.520331 8.398049 4.799521 8.139407 4.297821 47 H 13.148048 11.231544 4.669563 11.549706 2.454430 48 H 10.575614 10.628693 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094021986 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1271 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3297 2895. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000310 -0.000004149 -0.000002034 2 9 -0.000000196 -0.000003021 -0.000002044 3 9 0.000000285 0.000001974 -0.000002453 4 8 0.000000153 0.000001876 0.000000702 5 7 -0.000000229 -0.000001582 0.000002985 6 7 0.000000056 -0.000000228 -0.000001211 7 7 -0.000000185 0.000000170 0.000004399 8 7 -0.000000384 -0.000001609 0.000005071 9 7 0.000000175 0.000003304 0.000002453 10 6 0.000000005 0.000000048 -0.000000286 11 6 0.000000024 -0.000000477 -0.000002362 12 6 -0.000000239 -0.000001871 0.000001299 13 6 0.000000070 0.000000565 -0.000000858 14 6 0.000000294 0.000001469 -0.000003813 15 6 -0.000000038 -0.000001397 -0.000001845 16 6 -0.000000050 -0.000000973 -0.000001713 17 6 0.000000293 0.000002628 -0.000000589 18 6 -0.000000130 -0.000001538 -0.000000867 19 6 0.000000071 -0.000000557 -0.000002270 20 6 0.000000310 0.000003127 -0.000001137 21 6 -0.000000361 -0.000002642 0.000003506 22 6 -0.000000276 -0.000003670 -0.000001234 23 6 0.000000208 0.000001505 -0.000001915 24 6 -0.000000036 -0.000000514 -0.000000104 25 6 -0.000000187 0.000000051 0.000005509 26 6 -0.000000185 -0.000001739 0.000000253 27 6 0.000000105 0.000001723 0.000000135 28 6 -0.000000151 -0.000000789 0.000001031 29 6 0.000000148 0.000002713 0.000000738 30 6 0.000000054 0.000001465 0.000001233 31 6 0.000000360 0.000002537 0.000001781 32 1 -0.000000039 -0.000001748 -0.000003192 33 1 -0.000000251 -0.000001993 0.000001966 34 1 -0.000000333 -0.000003407 0.000000519 35 1 0.000000374 0.000002749 -0.000002991 36 1 0.000000362 0.000002106 -0.000004210 37 1 0.000000307 0.000001066 -0.000005299 38 1 0.000000094 0.000001918 0.000002172 39 1 0.000000355 0.000003854 0.000000044 40 1 -0.000000053 -0.000001813 -0.000002916 41 1 0.000000474 0.000004735 -0.000000882 42 1 -0.000000486 -0.000004045 0.000002618 43 1 -0.000000429 -0.000004986 -0.000001063 44 1 -0.000000161 0.000001218 0.000006792 45 1 -0.000000323 -0.000003463 0.000000047 46 1 0.000000263 0.000002677 -0.000000181 47 1 -0.000000187 -0.000001720 0.000001239 48 1 0.000000380 0.000004451 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000019 Search for a local minimum. Step number 72 out of a maximum of 270 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 18 19 72 Trust test= 0.00D+00 RLast= 8.40D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00335 0.00516 0.00540 Eigenvalues --- 0.00759 0.00993 0.01408 0.01460 0.01547 Eigenvalues --- 0.01642 0.01809 0.01904 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02139 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02324 Eigenvalues --- 0.02406 0.02465 0.02837 0.03344 0.03889 Eigenvalues --- 0.04657 0.04955 0.05212 0.05435 0.05628 Eigenvalues --- 0.05672 0.05882 0.06516 0.06861 0.07018 Eigenvalues --- 0.07737 0.07846 0.08436 0.09242 0.12777 Eigenvalues --- 0.14474 0.15362 0.15827 0.15978 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16009 0.16026 Eigenvalues --- 0.16042 0.16048 0.16184 0.16312 0.17083 Eigenvalues --- 0.17931 0.19057 0.19434 0.20967 0.22028 Eigenvalues --- 0.22454 0.22867 0.23238 0.23466 0.23801 Eigenvalues --- 0.24140 0.24392 0.24870 0.24935 0.24990 Eigenvalues --- 0.25278 0.25501 0.26056 0.26641 0.27396 Eigenvalues --- 0.27572 0.29106 0.29525 0.30491 0.30851 Eigenvalues --- 0.31941 0.32714 0.33207 0.33695 0.34465 Eigenvalues --- 0.34480 0.34557 0.34597 0.34909 0.35286 Eigenvalues --- 0.35358 0.35385 0.35414 0.35534 0.35558 Eigenvalues --- 0.35649 0.35818 0.35862 0.36055 0.36351 Eigenvalues --- 0.37035 0.39830 0.41523 0.42349 0.42447 Eigenvalues --- 0.42859 0.43064 0.44883 0.45246 0.46146 Eigenvalues --- 0.46390 0.46680 0.46968 0.47127 0.47478 Eigenvalues --- 0.47892 0.48431 0.48887 0.50652 0.51449 Eigenvalues --- 0.52239 0.52938 0.54624 0.55301 0.59963 Eigenvalues --- 0.63324 0.65849 1.22055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.29205930D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41208829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.844999D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456141 2.590352 2 9 0 -3.561516 -1.046526 1.719352 3 9 0 -6.948023 -0.992606 -1.521169 4 8 0 -0.807828 0.398003 -1.195068 5 7 0 -2.256606 1.996816 0.866781 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030569 2.790642 -0.215518 8 7 0 -3.938107 3.410171 0.846236 9 7 0 8.794185 0.587666 -1.735466 10 6 0 -1.523821 -0.145862 -0.106063 11 6 0 -0.842258 -1.501087 0.250384 12 6 0 -1.427890 0.829458 1.089620 13 6 0 -2.985940 -0.386800 -0.484943 14 6 0 -0.760024 -2.410832 -0.970604 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439443 -0.163466 -1.786871 18 6 0 2.690140 -0.895105 1.030172 19 6 0 -5.271900 -1.034652 0.121891 20 6 0 -4.766162 -0.362333 -2.155029 21 6 0 -3.399741 2.371830 1.469609 22 6 0 2.418074 -1.093435 2.365071 23 6 0 -5.660646 -0.795963 -1.188323 24 6 0 3.998367 -0.576514 0.455726 25 6 0 -3.068354 3.618018 -0.172628 26 6 0 5.138297 -0.426763 1.262580 27 6 0 4.131803 -0.414483 -0.932556 28 6 0 6.369617 -0.127902 0.707344 29 6 0 5.358774 -0.115623 -1.500269 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336497 -1.260561 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199252 34 1 0 -1.754783 0.369081 2.022759 35 1 0 -0.119991 -1.965654 -1.733770 36 1 0 -1.752110 -2.572892 -1.399690 37 1 0 -0.343196 -3.381902 -0.694752 38 1 0 -1.067579 1.334181 -1.263876 39 1 0 -2.718143 0.170980 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106333 -0.186787 -3.168840 42 1 0 -3.783291 1.870613 2.347711 43 1 0 3.092247 -1.057006 3.208927 44 1 0 -3.189119 4.403491 -0.905455 45 1 0 5.064232 -0.544440 2.339141 46 1 0 3.253508 -0.527639 -1.558584 47 1 0 7.242976 -0.014851 1.340722 48 1 0 5.450787 0.006656 -2.574348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899454 3.419298 6.053788 2.984356 0.000000 6 N 2.573568 5.382350 8.719618 3.123627 4.944738 7 N 5.805656 4.561949 6.340272 2.859953 1.361111 8 N 6.986592 4.557005 5.835122 4.799866 2.196688 9 N 9.349245 12.933279 15.822779 9.619078 11.440165 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372270 2.818195 5.004308 15 C 1.755722 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312715 17 C 6.203377 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532764 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764392 3.431283 5.731884 4.208861 1.345658 22 C 1.710383 6.014537 10.140849 5.030450 5.800617 23 C 7.480815 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679159 11.131250 5.174391 6.776111 25 C 6.931923 5.057743 6.174808 4.064954 2.089881 26 C 4.687851 8.733812 12.415658 6.486654 7.791981 27 C 4.985234 8.162061 11.110501 5.012884 7.061426 28 C 6.062761 10.024741 13.530467 7.443889 8.885470 29 C 6.297773 9.529119 12.338023 6.195478 8.249808 30 C 6.763754 10.391499 13.503795 7.325878 9.098868 31 C 8.182476 11.784107 14.765672 8.563698 10.369304 32 H 2.792872 2.385045 6.102258 3.303264 4.044423 33 H 3.170045 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900294 2.519960 5.198958 36 H 4.846393 3.915631 5.432272 3.124061 5.125782 37 H 3.965044 4.651824 7.072160 3.841079 5.918626 38 H 5.097819 4.559291 6.329278 0.973978 2.528352 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953780 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401417 42 H 5.637766 2.992276 5.760364 4.855228 2.130692 43 H 2.443917 6.818468 11.098874 6.059936 6.589515 44 H 7.884546 6.060608 6.605023 4.668871 3.130892 45 H 4.405095 8.662549 12.625258 6.918087 7.887997 46 H 4.927899 7.580149 10.212191 4.181317 6.528141 47 H 6.756033 10.860237 14.509682 8.450806 9.721804 48 H 7.127419 10.038260 12.483518 6.420735 8.672140 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150724 13.294472 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328883 4.134688 11.886326 1.529507 14 C 2.976519 5.407381 6.876422 10.042854 2.541831 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548804 4.138996 4.253948 12.994068 2.566546 17 C 5.484103 3.630541 4.466855 12.256773 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873064 5.025231 4.696821 14.280632 3.858757 20 C 6.819284 4.602871 4.891324 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733718 3.512917 22 C 2.318863 6.444837 7.936647 7.765005 4.747941 23 C 7.395702 5.194954 4.979772 14.531206 4.325187 24 C 2.452673 6.938038 8.890094 5.399677 5.567372 25 C 6.593858 1.327926 1.355638 12.342825 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807048 27 C 2.837416 6.982965 9.105796 4.835988 5.722004 28 C 4.879060 8.940509 10.898919 3.515379 7.935259 29 C 4.221914 8.043591 10.216129 3.514539 7.022453 30 C 5.079070 8.969639 11.069244 2.592850 8.037408 31 C 6.469227 10.142983 12.272902 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112016 2.718728 4.223346 9.656095 2.161797 34 H 4.066326 3.309063 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080532 9.272647 2.816348 36 H 4.023612 5.499754 6.754243 11.014818 2.759721 37 H 3.183609 6.416946 7.837747 10.016601 3.494623 38 H 3.848337 2.036586 4.123376 9.901216 1.933704 39 H 5.242428 3.559255 4.831638 11.546879 2.716102 40 H 7.614826 5.836088 5.196226 15.125958 4.720012 41 H 7.550367 5.200723 5.515767 13.995669 4.713456 42 H 6.480140 3.238615 2.156069 13.285751 3.897740 43 H 3.361917 7.264604 8.658167 7.724252 5.755644 44 H 7.321690 2.102269 2.148509 12.603532 4.910077 45 H 4.100908 8.245317 9.945342 5.638851 7.038490 46 H 2.460985 6.382499 8.544521 5.654582 5.007839 47 H 5.844810 9.812813 11.704354 3.497458 8.886342 48 H 4.853801 8.323782 10.556308 3.495656 7.400058 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591132 4.895285 18 C 3.667849 4.464955 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641174 7.049922 5.295416 3.580009 25 C 5.598185 3.472817 4.017823 6.504781 6.180375 26 C 6.160012 6.687512 8.310154 6.611643 4.721868 27 C 5.226981 6.045393 7.131857 5.283638 4.131721 28 C 7.355650 7.865354 9.434778 7.671966 5.972252 29 C 6.590682 7.325265 8.410629 6.556540 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492058 10.793568 8.952336 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204483 3.055478 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741894 39 H 3.743868 3.893915 2.131656 3.593827 4.909425 40 H 5.173054 5.056530 3.427958 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354346 7.007165 42 H 4.941337 2.866131 3.708856 6.203396 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034388 45 H 6.337562 6.752522 8.532618 6.954120 4.842866 46 H 4.582059 5.547089 6.332713 4.472201 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836955 8.700505 6.854956 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391141 8.125625 2.427375 0.000000 21 C 3.402026 4.127223 6.924783 4.114055 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287582 9.147616 25 C 4.567083 4.128330 7.414530 5.156520 4.759796 26 C 9.123890 9.107474 2.503364 10.490133 10.477715 27 C 8.196402 7.623426 2.482276 9.482937 8.981700 28 C 10.335980 10.121267 3.772450 11.691445 11.500162 29 C 9.523745 8.803014 3.759300 10.792926 10.149084 30 C 10.524712 9.993338 4.270606 11.838311 11.359629 31 C 11.873837 11.218353 5.693958 13.172006 12.572904 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699411 5.457706 5.719024 34 H 2.952269 4.199400 4.726599 4.237201 5.201661 35 H 4.538167 3.777494 4.084395 5.554494 4.933052 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597587 4.284933 5.519838 5.550931 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307956 4.620658 7.161732 3.951050 5.121206 43 H 7.562487 8.271601 2.221458 8.915675 9.539874 44 H 5.448410 4.657966 8.147850 5.913275 5.173159 45 H 9.206910 9.459471 2.733620 10.582633 10.810521 46 H 7.469890 6.706738 2.674711 8.704231 8.043518 47 H 11.248030 11.131846 4.647537 12.615374 12.512410 48 H 9.895484 8.926659 4.628922 11.105406 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830676 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241812 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261166 27 C 8.382010 3.777855 9.803214 1.404061 8.287389 28 C 10.112867 4.392608 12.197012 2.426395 10.192231 29 C 9.577013 4.954259 11.044809 2.426735 9.312314 30 C 10.389578 5.209923 12.190054 2.806827 10.223147 31 C 11.663342 6.608854 13.463950 4.230191 11.362464 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772146 3.893295 34 H 2.650069 4.434960 5.188848 6.037258 4.135309 35 H 6.311273 4.899290 5.688985 4.866670 6.504414 36 H 5.949609 5.809704 4.298699 6.363653 6.447135 37 H 6.865302 4.714257 5.933462 5.295562 7.529806 38 H 3.740004 5.586802 5.063545 5.680810 3.226427 39 H 4.611273 7.203511 3.373359 7.386064 4.187787 40 H 4.581691 8.530118 2.162898 10.014567 5.867299 41 H 5.565446 9.384183 2.144949 9.807392 5.254254 42 H 1.081384 6.873341 4.810263 8.373902 3.149074 43 H 7.545068 1.080708 9.798832 2.938034 8.440602 44 H 3.132561 8.506066 5.763921 8.849476 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474914 46 H 7.864007 4.051314 8.925875 2.148174 7.685915 47 H 10.907808 5.048991 13.172307 3.409716 11.036824 48 H 10.013964 5.899611 11.226274 3.410420 9.559600 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747128 5.236439 6.894895 6.474096 7.219183 34 H 6.980386 6.633231 8.245192 7.952946 8.684996 35 H 6.244669 4.596284 7.172962 5.787401 6.985017 36 H 7.692285 6.284693 8.739567 7.524159 8.673878 37 H 6.527692 5.374732 7.590537 6.620416 7.638530 38 H 6.927972 5.495560 7.831685 6.592104 7.692072 39 H 8.742161 7.056901 9.650059 8.146683 9.392400 40 H 11.161031 10.312165 12.409031 11.648303 12.641437 41 H 11.164565 9.507679 12.113039 10.597531 11.862560 42 H 9.276323 8.867385 10.476947 10.115801 10.868925 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764103 10.700658 9.687243 10.624403 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545548 3.311540 0.000000 34 H 10.061054 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486994 4.911974 4.842244 1.770632 38 H 8.879208 4.030806 2.561802 3.493656 3.465204 39 H 10.550869 4.311733 4.500791 4.652724 3.455629 40 H 14.000544 4.536938 6.138550 4.707839 6.437701 41 H 13.013051 5.810682 6.567382 6.204399 5.485198 42 H 12.186652 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681139 6.870127 4.781375 5.187313 7.118403 45 H 4.579988 6.829765 5.822084 6.887205 6.744229 46 H 4.593753 5.574948 4.866240 6.221986 3.671386 47 H 2.674453 8.946577 7.720605 9.031735 8.214098 48 H 2.673213 8.048941 7.045425 8.554822 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945169 6.183514 5.997524 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157389 6.977088 4.550429 5.269242 4.181145 43 H 6.856024 5.696150 6.559565 8.254969 9.369477 44 H 7.139971 8.291925 3.748341 4.556131 6.652789 45 H 8.034674 6.818796 7.355954 9.205181 11.167687 46 H 5.409669 4.672184 4.714343 6.089524 9.581556 47 H 9.744998 8.545770 8.813010 10.686481 13.296459 48 H 7.740518 6.970327 6.780027 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423527 7.522345 0.000000 44 H 5.465278 4.165525 9.284435 0.000000 45 H 11.571783 9.171217 2.215395 10.155158 0.000000 46 H 8.520331 8.398053 4.799521 8.139415 4.297821 47 H 13.148047 11.231543 4.669563 11.549704 2.454430 48 H 10.575614 10.628697 6.335642 9.836937 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094819340 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2095 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000304 -0.000004145 -0.000002057 2 9 -0.000000187 -0.000003033 -0.000001943 3 9 0.000000271 0.000001965 -0.000002438 4 8 0.000000122 0.000001825 0.000000699 5 7 -0.000000319 -0.000001508 0.000003055 6 7 0.000000068 -0.000000251 -0.000001220 7 7 -0.000000155 0.000000117 0.000004444 8 7 -0.000000406 -0.000001628 0.000005106 9 7 0.000000162 0.000003303 0.000002454 10 6 0.000000026 0.000000043 -0.000000270 11 6 0.000000057 -0.000000494 -0.000002370 12 6 -0.000000252 -0.000001816 0.000001313 13 6 0.000000109 0.000000574 -0.000001021 14 6 0.000000283 0.000001481 -0.000003808 15 6 -0.000000105 -0.000001375 -0.000001818 16 6 0.000000073 -0.000000970 -0.000001753 17 6 0.000000189 0.000002600 -0.000000593 18 6 -0.000000037 -0.000001487 -0.000000847 19 6 -0.000000078 -0.000000592 -0.000002247 20 6 0.000000415 0.000003130 -0.000001046 21 6 -0.000000267 -0.000002690 0.000003465 22 6 -0.000000295 -0.000003682 -0.000001250 23 6 0.000000257 0.000001565 -0.000002081 24 6 -0.000000086 -0.000000511 -0.000000254 25 6 -0.000000187 0.000000082 0.000005481 26 6 -0.000000342 -0.000001768 0.000000270 27 6 0.000000186 0.000001719 0.000000242 28 6 -0.000000062 -0.000000772 0.000001127 29 6 -0.000000010 0.000002676 0.000000727 30 6 -0.000000068 0.000001452 0.000001156 31 6 0.000000499 0.000002565 0.000001736 32 1 -0.000000036 -0.000001747 -0.000003205 33 1 -0.000000270 -0.000001992 0.000001971 34 1 -0.000000332 -0.000003388 0.000000510 35 1 0.000000373 0.000002746 -0.000002996 36 1 0.000000363 0.000002106 -0.000004214 37 1 0.000000309 0.000001061 -0.000005304 38 1 0.000000104 0.000001917 0.000002159 39 1 0.000000333 0.000003840 0.000000080 40 1 -0.000000067 -0.000001823 -0.000002885 41 1 0.000000476 0.000004728 -0.000000850 42 1 -0.000000485 -0.000004026 0.000002617 43 1 -0.000000423 -0.000004995 -0.000001060 44 1 -0.000000163 0.000001235 0.000006772 45 1 -0.000000300 -0.000003470 0.000000068 46 1 0.000000295 0.000002688 -0.000000170 47 1 -0.000000144 -0.000001718 0.000001249 48 1 0.000000412 0.000004461 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000035 Search for a local minimum. Step number 73 out of a maximum of 270 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 18 19 73 Trust test= 0.00D+00 RLast= 6.57D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00335 0.00516 0.00539 Eigenvalues --- 0.00759 0.00993 0.01409 0.01460 0.01547 Eigenvalues --- 0.01642 0.01810 0.01904 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02139 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02323 Eigenvalues --- 0.02407 0.02465 0.02839 0.03341 0.03889 Eigenvalues --- 0.04658 0.04955 0.05213 0.05434 0.05628 Eigenvalues --- 0.05672 0.05882 0.06515 0.06861 0.07021 Eigenvalues --- 0.07743 0.07843 0.08437 0.09243 0.12776 Eigenvalues --- 0.14474 0.15362 0.15836 0.15979 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16011 0.16022 Eigenvalues --- 0.16042 0.16051 0.16185 0.16309 0.17083 Eigenvalues --- 0.17936 0.19058 0.19436 0.20978 0.22029 Eigenvalues --- 0.22453 0.22863 0.23225 0.23462 0.23793 Eigenvalues --- 0.24143 0.24392 0.24871 0.24936 0.24998 Eigenvalues --- 0.25280 0.25505 0.26056 0.26643 0.27398 Eigenvalues --- 0.27569 0.29086 0.29533 0.30496 0.30872 Eigenvalues --- 0.31939 0.32719 0.33211 0.33688 0.34465 Eigenvalues --- 0.34483 0.34558 0.34599 0.34910 0.35288 Eigenvalues --- 0.35358 0.35389 0.35413 0.35539 0.35559 Eigenvalues --- 0.35649 0.35818 0.35861 0.36056 0.36343 Eigenvalues --- 0.37041 0.39843 0.41507 0.42337 0.42502 Eigenvalues --- 0.42929 0.43167 0.44845 0.45243 0.46135 Eigenvalues --- 0.46387 0.46676 0.46970 0.47119 0.47468 Eigenvalues --- 0.47886 0.48433 0.48883 0.50659 0.51429 Eigenvalues --- 0.52214 0.52938 0.54636 0.55317 0.59968 Eigenvalues --- 0.63298 0.65902 1.22088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.30236615D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41365499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 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2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 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0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.185248D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456141 2.590353 2 9 0 -3.561516 -1.046525 1.719353 3 9 0 -6.948023 -0.992608 -1.521169 4 8 0 -0.807829 0.398002 -1.195069 5 7 0 -2.256606 1.996817 0.866779 6 7 0 1.600753 -1.023361 0.196155 7 7 0 -2.030569 2.790642 -0.215520 8 7 0 -3.938106 3.410173 0.846234 9 7 0 8.794185 0.587667 -1.735466 10 6 0 -1.523822 -0.145861 -0.106063 11 6 0 -0.842258 -1.501087 0.250385 12 6 0 -1.427891 0.829459 1.089620 13 6 0 -2.985940 -0.386801 -0.484943 14 6 0 -0.760024 -2.410832 -0.970602 15 6 0 0.517308 -1.309247 0.857960 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439443 -0.163468 -1.786871 18 6 0 2.690140 -0.895105 1.030173 19 6 0 -5.271900 -1.034653 0.121891 20 6 0 -4.766162 -0.362335 -2.155029 21 6 0 -3.399740 2.371833 1.469608 22 6 0 2.418075 -1.093436 2.365072 23 6 0 -5.660646 -0.795965 -1.188323 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068353 3.618019 -0.172630 26 6 0 5.138298 -0.426769 1.262580 27 6 0 4.131801 -0.414477 -0.932555 28 6 0 6.369619 -0.127908 0.707344 29 6 0 5.358772 -0.115616 -1.500268 30 6 0 6.490894 0.030168 -0.683364 31 6 0 7.755399 0.336498 -1.260562 32 1 0 -1.480976 -1.970044 1.007380 33 1 0 -0.387937 1.150012 1.199251 34 1 0 -1.754784 0.369083 2.022758 35 1 0 -0.119991 -1.965655 -1.733768 36 1 0 -1.752110 -2.572893 -1.399688 37 1 0 -0.343196 -3.381903 -0.694750 38 1 0 -1.067580 1.334180 -1.263877 39 1 0 -2.718143 0.170978 -2.524827 40 1 0 -5.976011 -1.369682 0.873114 41 1 0 -5.106332 -0.186790 -3.168840 42 1 0 -3.783290 1.870617 2.347711 43 1 0 3.092248 -1.057006 3.208928 44 1 0 -3.189118 4.403491 -0.905458 45 1 0 5.064235 -0.544452 2.339140 46 1 0 3.253506 -0.527628 -1.558583 47 1 0 7.242978 -0.014862 1.340721 48 1 0 5.450784 0.006668 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687465 0.000000 4 O 4.497903 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053789 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123627 4.944738 7 N 5.805657 4.561949 6.340273 2.859954 1.361111 8 N 6.986593 4.557007 5.835125 4.799867 2.196688 9 N 9.349245 12.933279 15.822778 9.619078 11.440165 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372442 2.406332 1.448846 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372269 2.818195 5.004308 15 C 1.755722 4.177060 7.841663 2.980875 4.315639 16 C 5.210151 1.357045 3.592753 3.735860 3.312715 17 C 6.203378 3.617776 3.614998 2.755154 3.620469 18 C 2.543079 6.291351 9.970609 4.342765 5.732382 19 C 6.532764 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431284 5.731887 4.208861 1.345658 22 C 1.710383 6.014537 10.140849 5.030451 5.800619 23 C 7.480815 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679160 11.131249 5.174391 6.776111 25 C 6.931925 5.057744 6.174810 4.064955 2.089881 26 C 4.687851 8.733814 12.415659 6.486656 7.791985 27 C 4.985234 8.162060 11.110500 5.012881 7.061422 28 C 6.062761 10.024742 13.530468 7.443891 8.885473 29 C 6.297773 9.529118 12.338021 6.195475 8.249804 30 C 6.763754 10.391499 13.503795 7.325878 9.098868 31 C 8.182476 11.784108 14.765672 8.563699 10.369304 32 H 2.792872 2.385045 6.102258 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160225 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961143 6.900293 2.519959 5.198958 36 H 4.846392 3.915631 5.432271 3.124060 5.125782 37 H 3.965043 4.651824 7.072159 3.841079 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528353 39 H 6.397099 4.495181 4.500350 2.338610 3.879395 40 H 6.953781 2.578825 2.611434 5.840565 5.016706 41 H 8.319558 5.198080 2.599228 4.766014 5.401418 42 H 5.637768 2.992279 5.760367 4.855229 2.130692 43 H 2.443917 6.818469 11.098874 6.059937 6.589517 44 H 7.884547 6.060610 6.605025 4.668871 3.130892 45 H 4.405095 8.662551 12.625259 6.918091 7.888004 46 H 4.927899 7.580147 10.212189 4.181312 6.528134 47 H 6.756033 10.860239 14.509684 8.450809 9.721809 48 H 7.127419 10.038258 12.483516 6.420731 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282291 0.000000 8 N 7.124450 2.269325 0.000000 9 N 7.620501 11.150724 13.294471 0.000000 10 C 3.259495 2.981917 4.402388 10.471594 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661134 2.431636 3.608394 10.608035 1.545998 13 C 4.680477 3.328883 4.134690 11.886326 1.529507 14 C 2.976520 5.407381 6.876424 10.042855 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539491 16 C 5.548804 4.138996 4.253951 12.994068 2.566546 17 C 5.484103 3.630542 4.466858 12.256773 2.548535 18 C 1.377969 6.117318 7.905877 6.863435 4.428303 19 C 6.873064 5.025232 4.696824 14.280632 3.858757 20 C 6.819283 4.602872 4.891327 13.600057 3.841600 21 C 6.176889 2.211264 1.325361 12.733717 3.512918 22 C 2.318863 6.444838 7.936648 7.765005 4.747942 23 C 7.395702 5.194955 4.979776 14.531206 4.325187 24 C 2.452673 6.938039 8.890094 5.399677 5.567373 25 C 6.593858 1.327926 1.355638 12.342824 4.069005 26 C 3.742647 7.995572 9.862889 4.835584 6.807050 27 C 2.837416 6.982960 9.105791 4.835988 5.722002 28 C 4.879060 8.940513 10.898922 3.515379 7.935260 29 C 4.221914 8.043586 10.216125 3.514539 7.022451 30 C 5.079070 8.969639 11.069243 2.592851 8.037408 31 C 6.469227 10.142983 12.272902 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112015 2.718728 4.223346 9.656095 2.161797 34 H 4.066326 3.309062 3.924198 11.200570 2.202360 35 H 2.751996 5.345816 7.080533 9.272647 2.816348 36 H 4.023612 5.499754 6.754245 11.014818 2.759721 37 H 3.183609 6.416946 7.837748 10.016602 3.494623 38 H 3.848336 2.036586 4.123377 9.901216 1.933704 39 H 5.242428 3.559255 4.831641 11.546879 2.716102 40 H 7.614826 5.836089 5.196229 15.125958 4.720012 41 H 7.550367 5.200723 5.515770 13.995668 4.713455 42 H 6.480140 3.238615 2.156069 13.285751 3.897741 43 H 3.361917 7.264605 8.658169 7.724252 5.755645 44 H 7.321690 2.102269 2.148509 12.603531 4.910077 45 H 4.100908 8.245325 9.945349 5.638851 7.038493 46 H 2.460985 6.382490 8.544513 5.654582 5.007835 47 H 5.844810 9.812819 11.704359 3.497458 8.886345 48 H 4.853800 8.323774 10.556301 3.495656 7.400055 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591132 4.895285 18 C 3.667849 4.464955 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741286 4.805432 2.441101 4.652778 6.155469 21 C 4.798617 2.532094 3.406106 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791927 2.435339 23 C 5.077790 5.074174 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295416 3.580009 25 C 5.598186 3.472817 4.017824 6.504782 6.180375 26 C 6.160012 6.687515 8.310155 6.611642 4.721868 27 C 5.226981 6.045390 7.131856 5.283639 4.131721 28 C 7.355650 7.865357 9.434779 7.671965 5.972252 29 C 6.590682 7.325263 8.410627 6.556541 5.515956 30 C 7.549288 8.154108 9.488078 7.656161 6.312958 31 C 8.920727 9.492058 10.793568 8.952336 7.719234 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502287 1.090985 2.748468 36 H 2.167797 4.228211 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893915 2.131656 3.593826 4.909425 40 H 5.173054 5.056530 3.427959 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354345 7.007165 42 H 4.941339 2.866131 3.708858 6.203398 5.552120 43 H 4.942723 5.336841 7.144105 5.843057 3.495853 44 H 6.458155 4.456004 4.813004 7.234622 7.034389 45 H 6.337563 6.752527 8.532621 6.954118 4.842866 46 H 4.582059 5.547083 6.332710 4.472203 3.733280 47 H 8.292692 8.715497 10.397219 8.667810 6.866086 48 H 7.060794 7.836951 8.700503 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391140 8.125625 2.427375 0.000000 21 C 3.402028 4.127225 6.924783 4.114058 4.741390 22 C 6.649343 7.239750 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779516 1.463881 9.287583 9.147616 25 C 4.567084 4.128332 7.414531 5.156522 4.759798 26 C 9.123891 9.107476 2.503364 10.490134 10.477716 27 C 8.196401 7.623424 2.482276 9.482936 8.981698 28 C 10.335981 10.121268 3.772450 11.691446 11.500163 29 C 9.523744 8.803012 3.759300 10.792924 10.149082 30 C 10.524712 9.993338 4.270606 11.838311 11.359628 31 C 11.873838 11.218353 5.693958 13.172006 12.572904 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199400 4.726600 4.237201 5.201661 35 H 4.538167 3.777494 4.084395 5.554494 4.933052 36 H 3.348053 2.966872 5.334115 4.131623 3.813347 37 H 4.555459 4.597586 4.284933 5.519837 5.550930 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559274 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883603 3.402234 1.083672 42 H 3.307959 4.620660 7.161732 3.951054 5.121209 43 H 7.562487 8.271602 2.221458 8.915675 9.539874 44 H 5.448412 4.657968 8.147851 5.913277 5.173161 45 H 9.206912 9.459474 2.733620 10.582635 10.810523 46 H 7.469887 6.706734 2.674711 8.704229 8.043515 47 H 11.248032 11.131848 4.647538 12.615375 12.512412 48 H 9.895482 8.926657 4.628922 11.105404 10.232203 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712880 8.830676 0.000000 24 C 8.028243 2.531824 9.800388 0.000000 25 C 2.088000 7.664113 5.218704 8.241812 0.000000 26 C 8.987387 3.009908 11.079731 1.404592 9.261170 27 C 8.382006 3.777854 9.803213 1.404061 8.287384 28 C 10.112869 4.392608 12.197013 2.426395 10.192234 29 C 9.577009 4.954259 11.044807 2.426735 9.312309 30 C 10.389578 5.209924 12.190054 2.806828 10.223146 31 C 11.663341 6.608854 13.463950 4.230192 11.362463 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261425 3.777022 6.106455 4.772147 3.893295 34 H 2.650068 4.434962 5.188848 6.037258 4.135309 35 H 6.311274 4.899289 5.688985 4.866670 6.504415 36 H 5.949610 5.809703 4.298698 6.363653 6.447135 37 H 6.865303 4.714256 5.933462 5.295562 7.529807 38 H 3.740005 5.586803 5.063545 5.680810 3.226427 39 H 4.611274 7.203512 3.373359 7.386064 4.187788 40 H 4.581693 8.530119 2.162899 10.014567 5.867301 41 H 5.565448 9.384183 2.144949 9.807391 5.254256 42 H 1.081384 6.873342 4.810266 8.373902 3.149074 43 H 7.545070 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506068 5.763923 8.849476 1.081012 45 H 8.994424 2.702632 11.292888 2.164335 9.474922 46 H 7.864000 4.051314 8.925873 2.148174 7.685906 47 H 10.907813 5.048991 13.172309 3.409717 11.036830 48 H 10.013958 5.899611 11.226271 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383386 2.789125 0.000000 29 C 2.789042 1.384584 2.428068 0.000000 30 C 2.413505 2.413529 1.404908 1.403668 0.000000 31 C 3.714571 3.715106 2.451267 2.450650 1.423365 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747132 5.236435 6.894898 6.474093 7.219183 34 H 6.980389 6.633229 8.245195 7.952945 8.684997 35 H 6.244668 4.596285 7.172961 5.787401 6.985016 36 H 7.692284 6.284694 8.739566 7.524159 8.673878 37 H 6.527689 5.374734 7.590536 6.620418 7.638530 38 H 6.927975 5.495556 7.831688 6.592100 7.692071 39 H 8.742163 7.056899 9.650061 8.146681 9.392399 40 H 11.161032 10.312164 12.409032 11.648302 12.641437 41 H 11.164566 9.507677 12.113040 10.597529 11.862559 42 H 9.276326 8.867382 10.476949 10.115797 10.868924 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868012 8.764098 10.700662 9.687237 10.624402 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545549 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218613 3.060424 4.287398 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929383 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550869 4.311733 4.500791 4.652724 3.455628 40 H 14.000544 4.536938 6.138550 4.707839 6.437701 41 H 13.013050 5.810681 6.567383 6.204399 5.485198 42 H 12.186652 4.674164 3.656043 2.544609 6.692923 43 H 6.607811 5.157017 4.584912 5.189841 5.964425 44 H 11.681138 6.870127 4.781375 5.187313 7.118404 45 H 4.579988 6.829764 5.822090 6.887210 6.744227 46 H 4.593754 5.574948 4.866233 6.221982 3.671388 47 H 2.674453 8.946576 7.720610 9.031739 8.214097 48 H 2.673213 8.048941 7.045420 8.554819 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118971 4.648926 2.380629 0.000000 40 H 4.945168 6.183513 5.997525 4.953115 0.000000 41 H 4.480423 6.246386 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550430 5.269244 4.181148 43 H 6.856023 5.696149 6.559567 8.254970 9.369478 44 H 7.139971 8.291926 3.748341 4.556133 6.652791 45 H 8.034672 6.818792 7.355959 9.205184 11.167689 46 H 5.409671 4.672189 4.714335 6.089521 9.581554 47 H 9.744997 8.545768 8.813014 10.686483 13.296461 48 H 7.740519 6.970330 6.780021 8.170729 12.014615 41 42 43 44 45 41 H 0.000000 42 H 6.034542 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465281 4.165525 9.284437 0.000000 45 H 11.571785 9.171222 2.215395 10.155166 0.000000 46 H 8.520328 8.398047 4.799521 8.139405 4.297821 47 H 13.148048 11.231547 4.669564 11.549710 2.454431 48 H 10.575612 10.628691 6.335642 9.836929 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9093366082 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2270 2047. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2332 2250. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000294 -0.000004148 -0.000002060 2 9 -0.000000200 -0.000003022 -0.000002043 3 9 0.000000281 0.000001972 -0.000002448 4 8 0.000000149 0.000001864 0.000000701 5 7 -0.000000250 -0.000001589 0.000003042 6 7 -0.000000009 -0.000000241 -0.000001249 7 7 -0.000000141 0.000000192 0.000004338 8 7 -0.000000342 -0.000001641 0.000005061 9 7 0.000000295 0.000003333 0.000002397 10 6 0.000000009 0.000000032 -0.000000273 11 6 0.000000048 -0.000000475 -0.000002350 12 6 -0.000000225 -0.000001892 0.000001297 13 6 0.000000083 0.000000568 -0.000000858 14 6 0.000000291 0.000001471 -0.000003809 15 6 -0.000000047 -0.000001391 -0.000001829 16 6 -0.000000053 -0.000000975 -0.000001733 17 6 0.000000272 0.000002625 -0.000000600 18 6 -0.000000136 -0.000001542 -0.000000839 19 6 0.000000054 -0.000000561 -0.000002262 20 6 0.000000316 0.000003125 -0.000001116 21 6 -0.000000399 -0.000002600 0.000003492 22 6 -0.000000310 -0.000003678 -0.000001180 23 6 0.000000218 0.000001511 -0.000001925 24 6 -0.000000025 -0.000000505 -0.000000154 25 6 -0.000000235 0.000000053 0.000005550 26 6 -0.000000056 -0.000001715 0.000000256 27 6 0.000000211 0.000001752 0.000000056 28 6 -0.000000077 -0.000000740 0.000000694 29 6 0.000000434 0.000002752 0.000000915 30 6 0.000000242 0.000001511 0.000001141 31 6 -0.000000334 0.000002368 0.000002106 32 1 -0.000000037 -0.000001742 -0.000003204 33 1 -0.000000256 -0.000001983 0.000001965 34 1 -0.000000331 -0.000003399 0.000000514 35 1 0.000000373 0.000002746 -0.000002994 36 1 0.000000363 0.000002105 -0.000004211 37 1 0.000000308 0.000001065 -0.000005303 38 1 0.000000092 0.000001927 0.000002172 39 1 0.000000367 0.000003857 0.000000044 40 1 -0.000000044 -0.000001811 -0.000002916 41 1 0.000000470 0.000004736 -0.000000890 42 1 -0.000000480 -0.000004049 0.000002621 43 1 -0.000000417 -0.000004986 -0.000001050 44 1 -0.000000151 0.000001212 0.000006789 45 1 -0.000000332 -0.000003466 0.000000072 46 1 0.000000232 0.000002670 -0.000000190 47 1 -0.000000273 -0.000001735 0.000001224 48 1 0.000000346 0.000004437 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000038 Search for a local minimum. Step number 74 out of a maximum of 270 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 18 19 74 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00211 0.00335 0.00516 0.00540 Eigenvalues --- 0.00759 0.00992 0.01408 0.01461 0.01547 Eigenvalues --- 0.01642 0.01810 0.01904 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02139 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02322 Eigenvalues --- 0.02406 0.02465 0.02837 0.03343 0.03889 Eigenvalues --- 0.04663 0.04955 0.05214 0.05435 0.05628 Eigenvalues --- 0.05672 0.05882 0.06516 0.06862 0.07020 Eigenvalues --- 0.07743 0.07849 0.08439 0.09241 0.12777 Eigenvalues --- 0.14472 0.15360 0.15831 0.15978 0.16000 Eigenvalues --- 0.16002 0.16007 0.16008 0.16010 0.16024 Eigenvalues --- 0.16043 0.16050 0.16186 0.16312 0.17084 Eigenvalues --- 0.17939 0.19059 0.19435 0.20965 0.22028 Eigenvalues --- 0.22451 0.22859 0.23233 0.23469 0.23789 Eigenvalues --- 0.24142 0.24392 0.24871 0.24937 0.25001 Eigenvalues --- 0.25278 0.25506 0.26058 0.26647 0.27403 Eigenvalues --- 0.27569 0.29114 0.29539 0.30497 0.30879 Eigenvalues --- 0.31941 0.32717 0.33216 0.33682 0.34465 Eigenvalues --- 0.34483 0.34558 0.34597 0.34909 0.35287 Eigenvalues --- 0.35357 0.35386 0.35413 0.35536 0.35558 Eigenvalues --- 0.35648 0.35825 0.35863 0.36059 0.36351 Eigenvalues --- 0.37033 0.39842 0.41523 0.42301 0.42471 Eigenvalues --- 0.42937 0.43107 0.44850 0.45245 0.46170 Eigenvalues --- 0.46386 0.46676 0.46976 0.47119 0.47479 Eigenvalues --- 0.47898 0.48435 0.48898 0.50640 0.51418 Eigenvalues --- 0.52227 0.52938 0.54634 0.55307 0.59959 Eigenvalues --- 0.63276 0.65902 1.22034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.42450393D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41061129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 -0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 0.00000 0.00000 0.00000 0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 -0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A22 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 -0.00000 0.00000 -0.00000 -0.00000 1.92656 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 0.00000 0.00000 0.00000 0.00000 1.98691 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 -0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 0.00000 0.00000 0.00000 0.00000 2.16037 A42 2.13355 -0.00000 0.00000 -0.00000 -0.00000 2.13355 A43 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 -0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 -0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 A51 2.06624 -0.00000 0.00000 -0.00000 -0.00000 2.06624 A52 2.12210 0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 -0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 -0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 0.00000 0.00000 0.00000 0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 -0.00000 -0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 0.00000 0.00000 0.00000 0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 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-3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.291181D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456140 2.590352 2 9 0 -3.561516 -1.046526 1.719352 3 9 0 -6.948023 -0.992606 -1.521171 4 8 0 -0.807828 0.398004 -1.195067 5 7 0 -2.256606 1.996816 0.866782 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030570 2.790642 -0.215517 8 7 0 -3.938108 3.410170 0.846237 9 7 0 8.794185 0.587664 -1.735467 10 6 0 -1.523821 -0.145861 -0.106063 11 6 0 -0.842258 -1.501086 0.250385 12 6 0 -1.427891 0.829458 1.089621 13 6 0 -2.985940 -0.386800 -0.484944 14 6 0 -0.760024 -2.410831 -0.970603 15 6 0 0.517308 -1.309248 0.857959 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439442 -0.163465 -1.786871 18 6 0 2.690140 -0.895105 1.030172 19 6 0 -5.271900 -1.034652 0.121889 20 6 0 -4.766161 -0.362332 -2.155030 21 6 0 -3.399742 2.371830 1.469610 22 6 0 2.418075 -1.093434 2.365071 23 6 0 -5.660646 -0.795963 -1.188324 24 6 0 3.998367 -0.576514 0.455726 25 6 0 -3.068355 3.618018 -0.172627 26 6 0 5.138297 -0.426762 1.262580 27 6 0 4.131803 -0.414485 -0.932556 28 6 0 6.369618 -0.127901 0.707344 29 6 0 5.358774 -0.115625 -1.500269 30 6 0 6.490894 0.030167 -0.683365 31 6 0 7.755399 0.336496 -1.260562 32 1 0 -1.480976 -1.970044 1.007379 33 1 0 -0.387937 1.150011 1.199253 34 1 0 -1.754784 0.369081 2.022759 35 1 0 -0.119991 -1.965653 -1.733769 36 1 0 -1.752110 -2.572892 -1.399689 37 1 0 -0.343195 -3.381902 -0.694752 38 1 0 -1.067579 1.334182 -1.263875 39 1 0 -2.718142 0.170981 -2.524827 40 1 0 -5.976011 -1.369682 0.873112 41 1 0 -5.106331 -0.186786 -3.168841 42 1 0 -3.783292 1.870612 2.347711 43 1 0 3.092248 -1.057005 3.208927 44 1 0 -3.189120 4.403491 -0.905454 45 1 0 5.064232 -0.544437 2.339141 46 1 0 3.253509 -0.527642 -1.558585 47 1 0 7.242976 -0.014849 1.340722 48 1 0 5.450788 0.006652 -2.574349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429205 0.000000 3 F 8.749944 4.687465 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899453 3.419297 6.053788 2.984356 0.000000 6 N 2.573568 5.382350 8.719617 3.123627 4.944739 7 N 5.805655 4.561948 6.340272 2.859953 1.361111 8 N 6.986591 4.557004 5.835121 4.799867 2.196688 9 N 9.349244 12.933279 15.822778 9.619078 11.440166 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406332 1.448845 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372269 2.818196 5.004308 15 C 1.755722 4.177060 7.841664 2.980875 4.315639 16 C 5.210151 1.357045 3.592753 3.735860 3.312714 17 C 6.203377 3.617776 3.614998 2.755154 3.620469 18 C 2.543079 6.291351 9.970609 4.342764 5.732382 19 C 6.532765 2.340393 2.347510 4.869786 4.340122 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764391 3.431282 5.731884 4.208861 1.345658 22 C 1.710383 6.014537 10.140849 5.030450 5.800617 23 C 7.480815 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679160 11.131249 5.174391 6.776112 25 C 6.931922 5.057742 6.174808 4.064954 2.089881 26 C 4.687851 8.733813 12.415658 6.486653 7.791982 27 C 4.985234 8.162062 11.110501 5.012884 7.061428 28 C 6.062761 10.024742 13.530467 7.443888 8.885470 29 C 6.297773 9.529120 12.338022 6.195478 8.249810 30 C 6.763753 10.391500 13.503795 7.325878 9.098870 31 C 8.182476 11.784108 14.765671 8.563698 10.369306 32 H 2.792873 2.385045 6.102258 3.303264 4.044422 33 H 3.170044 3.894468 7.417967 2.544522 2.078350 34 H 3.160222 2.315228 6.432990 3.354396 2.058551 35 H 4.442439 4.961143 6.900293 2.519960 5.198958 36 H 4.846393 3.915631 5.432271 3.124062 5.125782 37 H 3.965045 4.651824 7.072160 3.841079 5.918626 38 H 5.097818 4.559290 6.329278 0.973978 2.528353 39 H 6.397099 4.495181 4.500350 2.338610 3.879394 40 H 6.953781 2.578825 2.611434 5.840565 5.016705 41 H 8.319557 5.198080 2.599228 4.766014 5.401417 42 H 5.637766 2.992275 5.760364 4.855228 2.130692 43 H 2.443917 6.818469 11.098874 6.059935 6.589515 44 H 7.884545 6.060608 6.605022 4.668871 3.130892 45 H 4.405095 8.662549 12.625258 6.918086 7.887996 46 H 4.927899 7.580150 10.212191 4.181318 6.528144 47 H 6.756033 10.860237 14.509682 8.450805 9.721804 48 H 7.127419 10.038260 12.483517 6.420735 8.672143 6 7 8 9 10 6 N 0.000000 7 N 5.282292 0.000000 8 N 7.124451 2.269326 0.000000 9 N 7.620500 11.150726 13.294474 0.000000 10 C 3.259495 2.981916 4.402387 10.471594 0.000000 11 C 2.489872 4.477509 5.836075 10.058207 1.558275 12 C 3.661135 2.431636 3.608394 10.608036 1.545998 13 C 4.680477 3.328883 4.134688 11.886326 1.529507 14 C 2.976519 5.407381 6.876422 10.042853 2.541832 15 C 1.301372 4.945011 6.490283 8.878673 2.539491 16 C 5.548804 4.138995 4.253948 12.994067 2.566546 17 C 5.484103 3.630541 4.466855 12.256773 2.548535 18 C 1.377969 6.117317 7.905877 6.863435 4.428303 19 C 6.873064 5.025231 4.696820 14.280631 3.858757 20 C 6.819283 4.602871 4.891323 13.600056 3.841600 21 C 6.176890 2.211264 1.325361 12.733720 3.512917 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395702 5.194954 4.979772 14.531205 4.325187 24 C 2.452673 6.938039 8.890095 5.399677 5.567373 25 C 6.593859 1.327926 1.355638 12.342827 4.069005 26 C 3.742647 7.995568 9.862886 4.835583 6.807048 27 C 2.837416 6.982967 9.105798 4.835988 5.722005 28 C 4.879060 8.940510 10.898920 3.515379 7.935259 29 C 4.221914 8.043593 10.216132 3.514539 7.022453 30 C 5.079070 8.969641 11.069245 2.592850 8.037408 31 C 6.469227 10.142984 12.272904 1.169486 9.363197 32 H 3.324357 4.945873 5.916939 10.938191 2.137576 33 H 3.112017 2.718728 4.223346 9.656096 2.161797 34 H 4.066327 3.309062 3.924198 11.200571 2.202360 35 H 2.751996 5.345816 7.080532 9.272646 2.816348 36 H 4.023612 5.499755 6.754243 11.014817 2.759722 37 H 3.183608 6.416946 7.837747 10.016600 3.494623 38 H 3.848337 2.036586 4.123376 9.901217 1.933704 39 H 5.242428 3.559255 4.831639 11.546878 2.716102 40 H 7.614826 5.836088 5.196225 15.125958 4.720012 41 H 7.550367 5.200723 5.515767 13.995667 4.713456 42 H 6.480141 3.238615 2.156069 13.285753 3.897740 43 H 3.361917 7.264603 8.658167 7.724252 5.755644 44 H 7.321691 2.102269 2.148509 12.603534 4.910077 45 H 4.100908 8.245316 9.945341 5.638850 7.038489 46 H 2.460985 6.382502 8.544524 5.654581 5.007840 47 H 5.844810 9.812813 11.704354 3.497457 8.886342 48 H 4.853801 8.323785 10.556311 3.495655 7.400059 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821306 4.502872 17 C 3.561602 3.647800 1.396624 3.591132 4.895285 18 C 3.667849 4.464955 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841945 5.842271 20 C 4.741287 4.805432 2.441101 4.652778 6.155469 21 C 4.798616 2.532094 3.406104 5.983026 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164426 6.528235 24 C 4.932408 5.641175 7.049922 5.295415 3.580009 25 C 5.598185 3.472817 4.017822 6.504781 6.180375 26 C 6.160012 6.687512 8.310154 6.611643 4.721868 27 C 5.226981 6.045394 7.131858 5.283637 4.131721 28 C 7.355650 7.865355 9.434778 7.671966 5.972252 29 C 6.590682 7.325267 8.410629 6.556540 5.515956 30 C 7.549287 8.154109 9.488078 7.656160 6.312958 31 C 8.920727 9.492059 10.793567 8.952335 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894076 4.204483 3.055479 35 H 2.162027 4.182676 3.502286 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741893 39 H 3.743868 3.893915 2.131656 3.593826 4.909425 40 H 5.173054 5.056530 3.427959 5.629370 6.493618 41 H 5.621460 5.718232 3.426276 5.354345 7.007165 42 H 4.941337 2.866131 3.708856 6.203396 5.552120 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034389 45 H 6.337563 6.752521 8.532618 6.954121 4.842866 46 H 4.582059 5.547091 6.332714 4.472200 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060794 7.836957 8.700505 6.854955 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785485 0.000000 19 C 1.385039 2.785720 8.014894 0.000000 20 C 2.757816 1.391140 8.125625 2.427375 0.000000 21 C 3.402025 4.127223 6.924783 4.114055 4.741388 22 C 6.649343 7.239749 1.376702 8.010682 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779515 1.463881 9.287583 9.147616 25 C 4.567082 4.128330 7.414531 5.156519 4.759796 26 C 9.123890 9.107474 2.503364 10.490133 10.477714 27 C 8.196403 7.623426 2.482276 9.482937 8.981699 28 C 10.335981 10.121266 3.772450 11.691445 11.500161 29 C 9.523745 8.803013 3.759300 10.792926 10.149083 30 C 10.524712 9.993338 4.270606 11.838311 11.359628 31 C 11.873837 11.218352 5.693958 13.172005 12.572903 32 H 2.772116 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699412 5.457706 5.719024 34 H 2.952269 4.199401 4.726599 4.237202 5.201661 35 H 4.538167 3.777493 4.084395 5.554493 4.933051 36 H 3.348053 2.966873 5.334115 4.131623 3.813347 37 H 4.555459 4.597586 4.284932 5.519838 5.550931 38 H 3.973736 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680557 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307955 4.620658 7.161733 3.951050 5.121206 43 H 7.562487 8.271601 2.221458 8.915675 9.539874 44 H 5.448410 4.657966 8.147851 5.913274 5.173159 45 H 9.206910 9.459471 2.733620 10.582634 10.810521 46 H 7.469890 6.706738 2.674711 8.704231 8.043518 47 H 11.248030 11.131845 4.647537 12.615374 12.512409 48 H 9.895484 8.926659 4.628922 11.105406 10.232205 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830676 0.000000 24 C 8.028244 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218701 8.241813 0.000000 26 C 8.987384 3.009908 11.079729 1.404592 9.261166 27 C 8.382012 3.777855 9.803214 1.404061 8.287391 28 C 10.112867 4.392608 12.197012 2.426395 10.192231 29 C 9.577015 4.954259 11.044808 2.426735 9.312316 30 C 10.389580 5.209923 12.190053 2.806827 10.223149 31 C 11.663344 6.608854 13.463949 4.230191 11.362466 32 H 4.769401 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777021 6.106455 4.772147 3.893295 34 H 2.650068 4.434961 5.188848 6.037258 4.135309 35 H 6.311273 4.899290 5.688984 4.866670 6.504414 36 H 5.949608 5.809704 4.298698 6.363653 6.447135 37 H 6.865301 4.714257 5.933462 5.295561 7.529806 38 H 3.740004 5.586802 5.063545 5.680810 3.226427 39 H 4.611273 7.203511 3.373359 7.386064 4.187787 40 H 4.581690 8.530119 2.162899 10.014567 5.867298 41 H 5.565446 9.384182 2.144949 9.807391 5.254254 42 H 1.081384 6.873341 4.810263 8.373903 3.149074 43 H 7.545068 1.080708 9.798832 2.938034 8.440602 44 H 3.132561 8.506066 5.763920 8.849477 1.081012 45 H 8.994418 2.702632 11.292886 2.164335 9.474913 46 H 7.864009 4.051314 8.925875 2.148174 7.685918 47 H 10.907808 5.048991 13.172306 3.409717 11.036824 48 H 10.013967 5.899611 11.226273 3.410420 9.559603 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383386 2.789125 0.000000 29 C 2.789041 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138925 8.069407 7.517271 8.391077 33 H 5.747129 5.236441 6.894895 6.474098 7.219184 34 H 6.980387 6.633232 8.245193 7.952948 8.684997 35 H 6.244669 4.596283 7.172962 5.787400 6.985016 36 H 7.692285 6.284693 8.739566 7.524158 8.673877 37 H 6.527692 5.374730 7.590537 6.620414 7.638529 38 H 6.927972 5.495561 7.831685 6.592105 7.692072 39 H 8.742160 7.056900 9.650058 8.146682 9.392399 40 H 11.161032 10.312165 12.409031 11.648303 12.641437 41 H 11.164564 9.507678 12.113038 10.597530 11.862559 42 H 9.276324 8.867387 10.476948 10.115803 10.868926 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764106 10.700659 9.687245 10.624404 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545550 3.311540 0.000000 34 H 10.061055 2.564659 1.776593 0.000000 35 H 8.218612 3.060424 4.287398 4.715405 0.000000 36 H 9.943672 2.496181 4.740830 4.513133 1.773178 37 H 8.929381 2.486994 4.911974 4.842243 1.770632 38 H 8.879208 4.030806 2.561802 3.493656 3.465204 39 H 10.550868 4.311733 4.500791 4.652724 3.455628 40 H 14.000544 4.536938 6.138550 4.707839 6.437701 41 H 13.013049 5.810682 6.567382 6.204399 5.485197 42 H 12.186654 4.674162 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189839 5.964425 44 H 11.681141 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822083 6.887205 6.744229 46 H 4.593753 5.574948 4.866243 6.221988 3.671385 47 H 2.674453 8.946577 7.720605 9.031736 8.214098 48 H 2.673212 8.048941 7.045427 8.554824 5.969099 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968911 4.805214 0.000000 39 H 3.118972 4.648926 2.380629 0.000000 40 H 4.945168 6.183514 5.997524 4.953115 0.000000 41 H 4.480424 6.246386 4.717389 2.499240 4.300345 42 H 6.157389 6.977087 4.550429 5.269242 4.181144 43 H 6.856024 5.696150 6.559565 8.254969 9.369478 44 H 7.139971 8.291925 3.748341 4.556131 6.652788 45 H 8.034674 6.818796 7.355953 9.205180 11.167687 46 H 5.409668 4.672182 4.714345 6.089524 9.581556 47 H 9.744998 8.545770 8.813009 10.686480 13.296460 48 H 7.740517 6.970324 6.780028 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423526 7.522345 0.000000 44 H 5.465278 4.165525 9.284435 0.000000 45 H 11.571782 9.171217 2.215395 10.155157 0.000000 46 H 8.520331 8.398056 4.799521 8.139418 4.297821 47 H 13.148045 11.231543 4.669564 11.549704 2.454430 48 H 10.575614 10.628699 6.335642 9.836941 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094954327 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1603 1000. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000304 -0.000004148 -0.000002006 2 9 -0.000000228 -0.000002992 -0.000002172 3 9 0.000000274 0.000001976 -0.000002475 4 8 0.000000159 0.000001793 0.000000676 5 7 -0.000000211 -0.000001574 0.000003058 6 7 -0.000000006 -0.000000265 -0.000001201 7 7 -0.000000192 0.000000287 0.000004293 8 7 -0.000000308 -0.000001642 0.000005040 9 7 0.000000176 0.000003305 0.000002460 10 6 0.000000010 0.000000030 -0.000000285 11 6 0.000000025 -0.000000498 -0.000002358 12 6 -0.000000198 -0.000001933 0.000001303 13 6 0.000000061 0.000000498 -0.000000702 14 6 0.000000288 0.000001490 -0.000003798 15 6 0.000000030 -0.000001336 -0.000001915 16 6 -0.000000148 -0.000001023 -0.000001701 17 6 0.000000414 0.000002649 -0.000000570 18 6 -0.000000204 -0.000001514 -0.000000887 19 6 0.000000205 -0.000000515 -0.000002308 20 6 0.000000210 0.000003128 -0.000001223 21 6 -0.000000498 -0.000002557 0.000003524 22 6 -0.000000273 -0.000003682 -0.000001201 23 6 0.000000170 0.000001449 -0.000001699 24 6 0.000000029 -0.000000519 0.000000042 25 6 -0.000000185 -0.000000009 0.000005573 26 6 -0.000000038 -0.000001698 0.000000220 27 6 0.000000038 0.000001705 0.000000060 28 6 -0.000000236 -0.000000787 0.000000932 29 6 0.000000313 0.000002739 0.000000722 30 6 0.000000134 0.000001473 0.000001350 31 6 0.000000249 0.000002510 0.000001807 32 1 -0.000000031 -0.000001745 -0.000003211 33 1 -0.000000259 -0.000001970 0.000001975 34 1 -0.000000344 -0.000003386 0.000000514 35 1 0.000000373 0.000002745 -0.000002995 36 1 0.000000356 0.000002104 -0.000004219 37 1 0.000000308 0.000001060 -0.000005306 38 1 0.000000085 0.000001962 0.000002165 39 1 0.000000384 0.000003869 0.000000003 40 1 -0.000000034 -0.000001800 -0.000002949 41 1 0.000000470 0.000004746 -0.000000925 42 1 -0.000000478 -0.000004052 0.000002639 43 1 -0.000000420 -0.000004996 -0.000001057 44 1 -0.000000152 0.000001207 0.000006790 45 1 -0.000000351 -0.000003477 0.000000034 46 1 0.000000215 0.000002676 -0.000000199 47 1 -0.000000235 -0.000001733 0.000001213 48 1 0.000000356 0.000004453 0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000033 Search for a local minimum. Step number 75 out of a maximum of 270 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 18 19 75 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00338 0.00516 0.00540 Eigenvalues --- 0.00758 0.00993 0.01409 0.01461 0.01546 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02138 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02321 Eigenvalues --- 0.02405 0.02465 0.02839 0.03341 0.03889 Eigenvalues --- 0.04665 0.04955 0.05214 0.05436 0.05628 Eigenvalues --- 0.05672 0.05882 0.06515 0.06862 0.07021 Eigenvalues --- 0.07746 0.07848 0.08433 0.09244 0.12782 Eigenvalues --- 0.14470 0.15356 0.15828 0.15977 0.16000 Eigenvalues --- 0.16002 0.16007 0.16008 0.16009 0.16029 Eigenvalues --- 0.16043 0.16048 0.16185 0.16308 0.17087 Eigenvalues --- 0.17942 0.19056 0.19435 0.20982 0.22029 Eigenvalues --- 0.22453 0.22871 0.23232 0.23465 0.23803 Eigenvalues --- 0.24138 0.24392 0.24871 0.24933 0.24987 Eigenvalues --- 0.25278 0.25507 0.26055 0.26649 0.27409 Eigenvalues --- 0.27580 0.29102 0.29542 0.30494 0.30892 Eigenvalues --- 0.31935 0.32724 0.33221 0.33676 0.34465 Eigenvalues --- 0.34482 0.34557 0.34595 0.34909 0.35283 Eigenvalues --- 0.35359 0.35384 0.35414 0.35534 0.35561 Eigenvalues --- 0.35649 0.35823 0.35866 0.36055 0.36350 Eigenvalues --- 0.37028 0.39868 0.41531 0.42382 0.42456 Eigenvalues --- 0.42797 0.43114 0.44914 0.45248 0.46156 Eigenvalues --- 0.46368 0.46683 0.46970 0.47121 0.47496 Eigenvalues --- 0.47906 0.48434 0.48901 0.50659 0.51404 Eigenvalues --- 0.52278 0.52940 0.54618 0.55299 0.59993 Eigenvalues --- 0.63279 0.65925 1.22045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.23030486D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41340666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54292 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 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R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.581330D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456144 2.590351 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521165 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030566 2.790642 -0.215521 8 7 0 -3.938103 3.410173 0.846233 9 7 0 8.794185 0.587671 -1.735463 10 6 0 -1.523822 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857958 16 6 0 -3.939312 -0.823866 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362333 -2.155028 21 6 0 -3.399738 2.371833 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795963 -1.188320 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068350 3.618019 -0.172631 26 6 0 5.138297 -0.426766 1.262581 27 6 0 4.131802 -0.414479 -0.932555 28 6 0 6.369617 -0.127904 0.707345 29 6 0 5.358773 -0.115618 -1.500267 30 6 0 6.490893 0.030170 -0.683363 31 6 0 7.755398 0.336501 -1.260559 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387935 1.150010 1.199249 34 1 0 -1.754783 0.369082 2.022757 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067579 1.334179 -1.263878 39 1 0 -2.718145 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873117 41 1 0 -5.106336 -0.186787 -3.168838 42 1 0 -3.783288 1.870617 2.347709 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189115 4.403491 -0.905459 45 1 0 5.064232 -0.544446 2.339141 46 1 0 3.253507 -0.527633 -1.558584 47 1 0 7.242975 -0.014855 1.340723 48 1 0 5.450786 0.006664 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561951 6.340274 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799866 2.196688 9 N 9.349244 12.933277 15.822780 9.619078 11.440161 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372271 2.818194 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342766 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431286 5.731885 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174391 6.776108 25 C 6.931925 5.057746 6.174810 4.064954 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791980 27 C 4.985235 8.162060 11.110502 5.012883 7.061422 28 C 6.062761 10.024740 13.530468 7.443890 8.885468 29 C 6.297773 9.529117 12.338024 6.195477 8.249803 30 C 6.763753 10.391498 13.503796 7.325878 9.098865 31 C 8.182476 11.784106 14.765673 8.563698 10.369300 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198957 36 H 4.846392 3.915631 5.432273 3.124060 5.125782 37 H 3.965043 4.651823 7.072161 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599228 4.766014 5.401417 42 H 5.637768 2.992280 5.760364 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589516 44 H 7.884547 6.060611 6.605026 4.668870 3.130892 45 H 4.405094 8.662547 12.625258 6.918089 7.887997 46 H 4.927899 7.580148 10.212192 4.181315 6.528135 47 H 6.756032 10.860235 14.509683 8.450808 9.721803 48 H 7.127419 10.038258 12.483519 6.420733 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150719 13.294466 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608032 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138998 4.253951 12.994067 2.566546 17 C 5.484104 3.630542 4.466855 12.256775 2.548535 18 C 1.377969 6.117315 7.905875 6.863435 4.428303 19 C 6.873063 5.025233 4.696824 14.280632 3.858757 20 C 6.819285 4.602872 4.891324 13.600058 3.841600 21 C 6.176887 2.211264 1.325361 12.733714 3.512918 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194956 4.979774 14.531207 4.325187 24 C 2.452673 6.938036 8.890091 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342819 4.069005 26 C 3.742647 7.995567 9.862884 4.835583 6.807049 27 C 2.837416 6.982959 9.105791 4.835988 5.722003 28 C 4.879060 8.940507 10.898916 3.515379 7.935259 29 C 4.221915 8.043585 10.216124 3.514539 7.022452 30 C 5.079070 8.969635 11.069239 2.592850 8.037407 31 C 6.469227 10.142978 12.272897 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656091 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499755 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016603 3.494623 38 H 3.848336 2.036585 4.123376 9.901215 1.933704 39 H 5.242429 3.559254 4.831638 11.546881 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200723 5.515767 13.995671 4.713456 42 H 6.480139 3.238615 2.156069 13.285747 3.897741 43 H 3.361917 7.264604 8.658168 7.724251 5.755645 44 H 7.321688 2.102269 2.148509 12.603526 4.910077 45 H 4.100908 8.245318 9.945342 5.638850 7.038491 46 H 2.460985 6.382491 8.544514 5.654582 5.007837 47 H 5.844810 9.812812 11.704352 3.497457 8.886343 48 H 4.853801 8.323775 10.556301 3.495656 7.400056 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798617 2.532094 3.406105 5.983027 5.409966 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598186 3.472817 4.017824 6.504782 6.180374 26 C 6.160012 6.687511 8.310154 6.611644 4.721868 27 C 5.226981 6.045389 7.131857 5.283639 4.131721 28 C 7.355650 7.865353 9.434778 7.671967 5.972251 29 C 6.590683 7.325262 8.410629 6.556542 5.515956 30 C 7.549288 8.154106 9.488078 7.656162 6.312958 31 C 8.920727 9.492055 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629370 6.493617 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866132 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752522 8.532619 6.954120 4.842866 46 H 4.582060 5.547084 6.332712 4.472203 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060795 7.836951 8.700505 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127222 6.924781 4.114057 4.741388 22 C 6.649341 7.239750 1.376702 8.010681 8.519336 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567085 4.128330 7.414528 5.156523 4.759797 26 C 9.123889 9.107476 2.503364 10.490133 10.477716 27 C 8.196401 7.623426 2.482276 9.482936 8.981701 28 C 10.335980 10.121268 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201660 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620657 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448413 4.657967 8.147848 5.913278 5.173160 45 H 9.206909 9.459473 2.733620 10.582633 10.810523 46 H 7.469889 6.706738 2.674711 8.704231 8.043518 47 H 11.248029 11.131847 4.647537 12.615373 12.512411 48 H 9.895483 8.926660 4.628922 11.105406 10.232207 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712878 8.830675 0.000000 24 C 8.028241 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218704 8.241809 0.000000 26 C 8.987383 3.009908 11.079730 1.404592 9.261164 27 C 8.382005 3.777855 9.803214 1.404061 8.287383 28 C 10.112864 4.392608 12.197013 2.426395 10.192228 29 C 9.577008 4.954259 11.044810 2.426735 9.312307 30 C 10.389574 5.209923 12.190055 2.806827 10.223143 31 C 11.663338 6.608854 13.463951 4.230191 11.362459 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772144 3.893295 34 H 2.650069 4.434961 5.188847 6.037256 4.135309 35 H 6.311273 4.899289 5.688987 4.866671 6.504414 36 H 5.949610 5.809703 4.298700 6.363654 6.447135 37 H 6.865303 4.714256 5.933463 5.295563 7.529807 38 H 3.740004 5.586803 5.063545 5.680809 3.226427 39 H 4.611272 7.203513 3.373359 7.386066 4.187786 40 H 4.581693 8.530117 2.162898 10.014566 5.867302 41 H 5.565445 9.384184 2.144949 9.807393 5.254254 42 H 1.081384 6.873341 4.810263 8.373900 3.149074 43 H 7.545069 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506066 5.763923 8.849473 1.081012 45 H 8.994418 2.702631 11.292887 2.164335 9.474915 46 H 7.864001 4.051315 8.925875 2.148174 7.685907 47 H 10.907806 5.048990 13.172307 3.409716 11.036822 48 H 10.013958 5.899611 11.226274 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747127 5.236434 6.894893 6.474092 7.219180 34 H 6.980385 6.633228 8.245191 7.952944 8.684994 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927973 5.495557 7.831685 6.592101 7.692070 39 H 8.742163 7.056901 9.650061 8.146684 9.392401 40 H 11.161030 10.312164 12.409030 11.648303 12.641436 41 H 11.164567 9.507680 12.113041 10.597532 11.862562 42 H 9.276322 8.867381 10.476944 10.115797 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868007 8.764097 10.700656 9.687236 10.624398 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545545 3.311540 0.000000 34 H 10.061052 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437702 41 H 13.013053 5.810682 6.567383 6.204398 5.485201 42 H 12.186648 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681133 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822084 6.887205 6.744228 46 H 4.593753 5.574948 4.866234 6.221983 3.671388 47 H 2.674453 8.946576 7.720604 9.031734 8.214098 48 H 2.673213 8.048942 7.045419 8.554819 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380629 0.000000 40 H 4.945169 6.183514 5.997525 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254971 9.369476 44 H 7.139971 8.291925 3.748341 4.556131 6.652792 45 H 8.034674 6.818795 7.355956 9.205184 11.167686 46 H 5.409671 4.672188 4.714338 6.089525 9.581556 47 H 9.744998 8.545770 8.813011 10.686483 13.296458 48 H 7.740520 6.970331 6.780023 8.170733 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034539 0.000000 43 H 10.423528 7.522345 0.000000 44 H 5.465279 4.165525 9.284436 0.000000 45 H 11.571785 9.171217 2.215395 10.155159 0.000000 46 H 8.520332 8.398048 4.799521 8.139407 4.297821 47 H 13.148049 11.231541 4.669563 11.549702 2.454430 48 H 10.575616 10.628691 6.335642 9.836929 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094344934 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2625 2165. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3344 2939. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000322 -0.000004153 -0.000002009 2 9 -0.000000211 -0.000003002 -0.000002130 3 9 0.000000293 0.000001978 -0.000002465 4 8 0.000000166 0.000001851 0.000000701 5 7 -0.000000164 -0.000001615 0.000003003 6 7 0.000000025 -0.000000236 -0.000001186 7 7 -0.000000205 0.000000245 0.000004318 8 7 -0.000000317 -0.000001623 0.000005028 9 7 0.000000212 0.000003315 0.000002439 10 6 0.000000007 0.000000049 -0.000000289 11 6 0.000000025 -0.000000488 -0.000002347 12 6 -0.000000206 -0.000001920 0.000001292 13 6 0.000000076 0.000000538 -0.000000757 14 6 0.000000294 0.000001473 -0.000003806 15 6 -0.000000004 -0.000001375 -0.000001900 16 6 -0.000000130 -0.000001011 -0.000001654 17 6 0.000000351 0.000002645 -0.000000609 18 6 -0.000000170 -0.000001540 -0.000000910 19 6 0.000000158 -0.000000524 -0.000002317 20 6 0.000000239 0.000003126 -0.000001186 21 6 -0.000000493 -0.000002554 0.000003523 22 6 -0.000000270 -0.000003669 -0.000001217 23 6 0.000000182 0.000001470 -0.000001788 24 6 0.000000012 -0.000000514 0.000000001 25 6 -0.000000202 0.000000001 0.000005582 26 6 -0.000000075 -0.000001715 0.000000212 27 6 0.000000095 0.000001728 0.000000080 28 6 -0.000000188 -0.000000781 0.000000874 29 6 0.000000333 0.000002748 0.000000772 30 6 0.000000149 0.000001478 0.000001285 31 6 0.000000078 0.000002469 0.000001891 32 1 -0.000000035 -0.000001745 -0.000003201 33 1 -0.000000255 -0.000001978 0.000001972 34 1 -0.000000341 -0.000003399 0.000000523 35 1 0.000000375 0.000002747 -0.000002996 36 1 0.000000358 0.000002107 -0.000004214 37 1 0.000000306 0.000001064 -0.000005303 38 1 0.000000084 0.000001942 0.000002166 39 1 0.000000366 0.000003861 0.000000025 40 1 -0.000000048 -0.000001807 -0.000002934 41 1 0.000000483 0.000004741 -0.000000898 42 1 -0.000000478 -0.000004071 0.000002636 43 1 -0.000000428 -0.000004989 -0.000001058 44 1 -0.000000151 0.000001211 0.000006790 45 1 -0.000000339 -0.000003466 0.000000040 46 1 0.000000240 0.000002672 -0.000000194 47 1 -0.000000229 -0.000001727 0.000001221 48 1 0.000000354 0.000004443 0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 76 out of a maximum of 270 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 18 19 76 Trust test= 0.00D+00 RLast= 9.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00336 0.00516 0.00541 Eigenvalues --- 0.00758 0.00993 0.01409 0.01461 0.01546 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02139 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02321 Eigenvalues --- 0.02406 0.02465 0.02838 0.03340 0.03889 Eigenvalues --- 0.04671 0.04955 0.05216 0.05437 0.05628 Eigenvalues --- 0.05672 0.05882 0.06517 0.06862 0.07021 Eigenvalues --- 0.07746 0.07853 0.08433 0.09243 0.12783 Eigenvalues --- 0.14470 0.15354 0.15814 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16008 0.16030 Eigenvalues --- 0.16043 0.16048 0.16186 0.16306 0.17089 Eigenvalues --- 0.17943 0.19053 0.19437 0.20975 0.22028 Eigenvalues --- 0.22456 0.22875 0.23235 0.23476 0.23807 Eigenvalues --- 0.24134 0.24393 0.24874 0.24926 0.24977 Eigenvalues --- 0.25278 0.25509 0.26051 0.26651 0.27416 Eigenvalues --- 0.27584 0.29126 0.29549 0.30497 0.30896 Eigenvalues --- 0.31933 0.32733 0.33224 0.33673 0.34464 Eigenvalues --- 0.34480 0.34556 0.34594 0.34909 0.35281 Eigenvalues --- 0.35359 0.35383 0.35416 0.35533 0.35563 Eigenvalues --- 0.35651 0.35822 0.35869 0.36051 0.36348 Eigenvalues --- 0.37034 0.39859 0.41532 0.42414 0.42417 Eigenvalues --- 0.42727 0.43157 0.44961 0.45246 0.46150 Eigenvalues --- 0.46355 0.46685 0.46959 0.47126 0.47507 Eigenvalues --- 0.47919 0.48433 0.48907 0.50641 0.51388 Eigenvalues --- 0.52285 0.52939 0.54608 0.55289 0.60001 Eigenvalues --- 0.63291 0.65945 1.22052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.25684171D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41330425D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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-0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.074660D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456144 2.590351 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948025 -0.992605 -1.521165 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030567 2.790641 -0.215520 8 7 0 -3.938104 3.410172 0.846234 9 7 0 8.794185 0.587670 -1.735463 10 6 0 -1.523821 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427889 0.829457 1.089619 13 6 0 -2.985941 -0.386800 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163466 -1.786870 18 6 0 2.690139 -0.895106 1.030172 19 6 0 -5.271900 -1.034652 0.121893 20 6 0 -4.766164 -0.362332 -2.155028 21 6 0 -3.399738 2.371832 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795962 -1.188320 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068351 3.618018 -0.172631 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131802 -0.414482 -0.932556 28 6 0 6.369617 -0.127902 0.707345 29 6 0 5.358774 -0.115620 -1.500268 30 6 0 6.490894 0.030170 -0.683363 31 6 0 7.755398 0.336501 -1.260559 32 1 0 -1.480976 -1.970045 1.007378 33 1 0 -0.387935 1.150010 1.199249 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965656 -1.733770 36 1 0 -1.752110 -2.572893 -1.399691 37 1 0 -0.343197 -3.381904 -0.694753 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718145 0.170979 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186786 -3.168838 42 1 0 -3.783288 1.870615 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189116 4.403491 -0.905458 45 1 0 5.064231 -0.544442 2.339141 46 1 0 3.253508 -0.527637 -1.558584 47 1 0 7.242975 -0.014851 1.340724 48 1 0 5.450787 0.006660 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419299 6.053788 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944736 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986593 4.557007 5.835122 4.799866 2.196688 9 N 9.349244 12.933277 15.822780 9.619078 11.440161 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372271 2.818195 5.004308 15 C 1.755723 4.177058 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291349 9.970609 4.342765 5.732380 19 C 6.532763 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582007 21 C 5.764392 3.431284 5.731884 4.208861 1.345658 22 C 1.710383 6.014535 10.140849 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679158 11.131250 5.174391 6.776108 25 C 6.931924 5.057745 6.174809 4.064954 2.089881 26 C 4.687851 8.733811 12.415659 6.486655 7.791979 27 C 4.985235 8.162060 11.110503 5.012883 7.061423 28 C 6.062761 10.024739 13.530468 7.443889 8.885467 29 C 6.297773 9.529118 12.338024 6.195478 8.249804 30 C 6.763753 10.391498 13.503796 7.325878 9.098865 31 C 8.182476 11.784106 14.765673 8.563698 10.369301 32 H 2.792872 2.385044 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900296 2.519959 5.198957 36 H 4.846393 3.915632 5.432273 3.124060 5.125782 37 H 3.965044 4.651824 7.072161 3.841079 5.918626 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500351 2.338610 3.879393 40 H 6.953778 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599229 4.766015 5.401416 42 H 5.637767 2.992278 5.760363 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059937 6.589515 44 H 7.884547 6.060610 6.605024 4.668870 3.130892 45 H 4.405094 8.662547 12.625257 6.918088 7.887995 46 H 4.927899 7.580148 10.212192 4.181316 6.528138 47 H 6.756032 10.860235 14.509682 8.450807 9.721801 48 H 7.127419 10.038259 12.483520 6.420734 8.672136 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150720 13.294467 0.000000 10 C 3.259495 2.981917 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608032 1.545998 13 C 4.680477 3.328883 4.134688 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253950 12.994067 2.566546 17 C 5.484104 3.630541 4.466854 12.256775 2.548535 18 C 1.377969 6.117316 7.905875 6.863435 4.428302 19 C 6.873063 5.025232 4.696822 14.280632 3.858757 20 C 6.819285 4.602871 4.891323 13.600059 3.841601 21 C 6.176888 2.211264 1.325361 12.733714 3.512918 22 C 2.318863 6.444837 7.936647 7.765004 4.747941 23 C 7.395703 5.194955 4.979772 14.531207 4.325187 24 C 2.452673 6.938036 8.890091 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342820 4.069005 26 C 3.742647 7.995566 9.862883 4.835583 6.807048 27 C 2.837416 6.982961 9.105792 4.835988 5.722004 28 C 4.879060 8.940507 10.898916 3.515378 7.935258 29 C 4.221915 8.043587 10.216125 3.514539 7.022452 30 C 5.079070 8.969636 11.069240 2.592850 8.037407 31 C 6.469227 10.142979 12.272898 1.169486 9.363197 32 H 3.324357 4.945874 5.916940 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656091 2.161797 34 H 4.066325 3.309063 3.924198 11.200567 2.202360 35 H 2.751996 5.345816 7.080532 9.272649 2.816348 36 H 4.023613 5.499754 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016604 3.494623 38 H 3.848336 2.036585 4.123375 9.901215 1.933704 39 H 5.242429 3.559254 4.831637 11.546881 2.716102 40 H 7.614825 5.836089 5.196227 15.125957 4.720012 41 H 7.550369 5.200722 5.515766 13.995671 4.713456 42 H 6.480139 3.238615 2.156069 13.285747 3.897740 43 H 3.361917 7.264604 8.658167 7.724251 5.755644 44 H 7.321689 2.102269 2.148509 12.603527 4.910077 45 H 4.100908 8.245316 9.945340 5.638850 7.038489 46 H 2.460985 6.382495 8.544517 5.654582 5.007838 47 H 5.844810 9.812811 11.704350 3.497457 8.886342 48 H 4.853801 8.323777 10.556303 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863554 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798616 2.532094 3.406104 5.983026 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641172 7.049922 5.295417 3.580009 25 C 5.598185 3.472818 4.017823 6.504781 6.180374 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226982 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865352 9.434778 7.671967 5.972251 29 C 6.590683 7.325263 8.410629 6.556542 5.515956 30 C 7.549288 8.154106 9.488078 7.656162 6.312958 31 C 8.920727 9.492055 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131657 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866131 3.708856 6.203397 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813004 7.234621 7.034388 45 H 6.337562 6.752520 8.532618 6.954120 4.842866 46 H 4.582060 5.547086 6.332714 4.472202 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836952 8.700506 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402027 4.127222 6.924781 4.114055 4.741387 22 C 6.649341 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147618 25 C 4.567084 4.128329 7.414529 5.156521 4.759796 26 C 9.123889 9.107475 2.503364 10.490132 10.477716 27 C 8.196402 7.623427 2.482276 9.482937 8.981701 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803015 3.759300 10.792926 10.149086 30 C 10.524712 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572906 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726597 4.237201 5.201661 35 H 4.538168 3.777496 4.084395 5.554495 4.933054 36 H 3.348054 2.966874 5.334115 4.131624 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148385 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307957 4.620657 7.161730 3.951051 5.121205 43 H 7.562486 8.271602 2.221458 8.915673 9.539874 44 H 5.448411 4.657966 8.147849 5.913276 5.173159 45 H 9.206909 9.459472 2.733620 10.582632 10.810522 46 H 7.469890 6.706739 2.674711 8.704232 8.043520 47 H 11.248029 11.131846 4.647537 12.615373 12.512411 48 H 9.895484 8.926661 4.628922 11.105407 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830675 0.000000 24 C 8.028241 2.531824 9.800388 0.000000 25 C 2.088000 7.664111 5.218702 8.241810 0.000000 26 C 8.987382 3.009908 11.079730 1.404592 9.261163 27 C 8.382007 3.777855 9.803215 1.404061 8.287385 28 C 10.112863 4.392608 12.197013 2.426395 10.192228 29 C 9.577010 4.954259 11.044810 2.426736 9.312309 30 C 10.389575 5.209923 12.190055 2.806827 10.223143 31 C 11.663338 6.608853 13.463951 4.230191 11.362460 32 H 4.769402 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777020 6.106455 4.772144 3.893295 34 H 2.650069 4.434960 5.188847 6.037256 4.135309 35 H 6.311273 4.899289 5.688987 4.866671 6.504414 36 H 5.949609 5.809704 4.298700 6.363654 6.447134 37 H 6.865302 4.714257 5.933463 5.295564 7.529806 38 H 3.740004 5.586803 5.063545 5.680810 3.226426 39 H 4.611272 7.203512 3.373359 7.386066 4.187785 40 H 4.581691 8.530117 2.162898 10.014566 5.867300 41 H 5.565445 9.384184 2.144949 9.807393 5.254253 42 H 1.081384 6.873340 4.810262 8.373900 3.149074 43 H 7.545068 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506066 5.763922 8.849473 1.081012 45 H 8.994416 2.702631 11.292886 2.164335 9.474912 46 H 7.864004 4.051315 8.925876 2.148174 7.685911 47 H 10.907805 5.048990 13.172307 3.409716 11.036821 48 H 10.013961 5.899611 11.226275 3.410420 9.559595 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236435 6.894892 6.474093 7.219180 34 H 6.980384 6.633229 8.245190 7.952944 8.684994 35 H 6.244669 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527693 5.374734 7.590539 6.620419 7.638532 38 H 6.927973 5.495558 7.831685 6.592103 7.692071 39 H 8.742163 7.056902 9.650061 8.146685 9.392401 40 H 11.161030 10.312165 12.409029 11.648303 12.641436 41 H 11.164566 9.507681 12.113040 10.597533 11.862562 42 H 9.276321 8.867382 10.476943 10.115798 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764099 10.700655 9.687238 10.624399 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545545 3.311540 0.000000 34 H 10.061051 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465204 39 H 10.550870 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138549 4.707838 6.437702 41 H 13.013053 5.810682 6.567382 6.204399 5.485201 42 H 12.186648 4.674163 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584910 5.189838 5.964425 44 H 11.681134 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822082 6.887203 6.744229 46 H 4.593753 5.574948 4.866236 6.221984 3.671387 47 H 2.674452 8.946576 7.720602 9.031733 8.214099 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118972 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997524 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499241 4.300345 42 H 6.157390 6.977088 4.550428 5.269241 4.181145 43 H 6.856024 5.696150 6.559567 8.254970 9.369475 44 H 7.139970 8.291925 3.748340 4.556130 6.652790 45 H 8.034674 6.818797 7.355954 9.205183 11.167685 46 H 5.409670 4.672187 4.714341 6.089526 9.581556 47 H 9.744999 8.545772 8.813010 10.686482 13.296458 48 H 7.740520 6.970330 6.780025 8.170734 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522344 0.000000 44 H 5.465278 4.165525 9.284435 0.000000 45 H 11.571784 9.171215 2.215395 10.155156 0.000000 46 H 8.520333 8.398050 4.799521 8.139410 4.297821 47 H 13.148048 11.231539 4.669563 11.549701 2.454430 48 H 10.575617 10.628693 6.335642 9.836932 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095102314 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 1 cycles NFock= 1 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000279 -0.000004138 -0.000002120 2 9 -0.000000157 -0.000003064 -0.000001775 3 9 0.000000233 0.000001953 -0.000002418 4 8 0.000000102 0.000001854 0.000000726 5 7 -0.000000502 -0.000001494 0.000003176 6 7 0.000000007 -0.000000261 -0.000001258 7 7 -0.000000071 -0.000000009 0.000004513 8 7 -0.000000430 -0.000001699 0.000005203 9 7 0.000000186 0.000003307 0.000002432 10 6 0.000000000 0.000000040 -0.000000260 11 6 0.000000098 -0.000000487 -0.000002354 12 6 -0.000000254 -0.000001762 0.000001311 13 6 0.000000090 0.000000633 -0.000001294 14 6 0.000000276 0.000001487 -0.000003810 15 6 -0.000000187 -0.000001396 -0.000001785 16 6 0.000000338 -0.000000896 -0.000001828 17 6 0.000000038 0.000002551 -0.000000542 18 6 0.000000076 -0.000001477 -0.000000778 19 6 -0.000000305 -0.000000662 -0.000002169 20 6 0.000000613 0.000003141 -0.000000920 21 6 -0.000000089 -0.000002737 0.000003370 22 6 -0.000000339 -0.000003689 -0.000001209 23 6 0.000000320 0.000001657 -0.000002399 24 6 -0.000000181 -0.000000499 -0.000000553 25 6 -0.000000254 0.000000203 0.000005407 26 6 -0.000000462 -0.000001806 0.000000400 27 6 0.000000325 0.000001748 0.000000264 28 6 0.000000103 -0.000000741 0.000001130 29 6 -0.000000189 0.000002633 0.000000826 30 6 -0.000000143 0.000001455 0.000000969 31 6 0.000000529 0.000002571 0.000001756 32 1 -0.000000028 -0.000001747 -0.000003209 33 1 -0.000000284 -0.000002001 0.000001973 34 1 -0.000000320 -0.000003375 0.000000485 35 1 0.000000366 0.000002738 -0.000002992 36 1 0.000000379 0.000002106 -0.000004210 37 1 0.000000309 0.000001058 -0.000005307 38 1 0.000000120 0.000001886 0.000002151 39 1 0.000000276 0.000003811 0.000000145 40 1 -0.000000107 -0.000001846 -0.000002827 41 1 0.000000475 0.000004715 -0.000000796 42 1 -0.000000465 -0.000003996 0.000002564 43 1 -0.000000411 -0.000004993 -0.000001062 44 1 -0.000000167 0.000001264 0.000006743 45 1 -0.000000290 -0.000003474 0.000000124 46 1 0.000000338 0.000002693 -0.000000128 47 1 -0.000000105 -0.000001716 0.000001295 48 1 0.000000421 0.000004459 0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000074 Search for a local minimum. Step number 77 out of a maximum of 270 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 18 19 77 Trust test= 0.00D+00 RLast= 3.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00209 0.00332 0.00516 0.00540 Eigenvalues --- 0.00760 0.00993 0.01409 0.01462 0.01546 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02138 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02259 0.02270 0.02320 Eigenvalues --- 0.02408 0.02465 0.02839 0.03339 0.03888 Eigenvalues --- 0.04666 0.04955 0.05220 0.05434 0.05628 Eigenvalues --- 0.05672 0.05884 0.06515 0.06862 0.07023 Eigenvalues --- 0.07751 0.07851 0.08441 0.09244 0.12778 Eigenvalues --- 0.14472 0.15359 0.15835 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16011 0.16024 Eigenvalues --- 0.16043 0.16051 0.16186 0.16302 0.17084 Eigenvalues --- 0.17945 0.19054 0.19439 0.20970 0.22029 Eigenvalues --- 0.22450 0.22871 0.23220 0.23468 0.23789 Eigenvalues --- 0.24142 0.24393 0.24874 0.24937 0.25003 Eigenvalues --- 0.25286 0.25513 0.26054 0.26655 0.27414 Eigenvalues --- 0.27576 0.29104 0.29562 0.30510 0.30924 Eigenvalues --- 0.31944 0.32738 0.33226 0.33670 0.34465 Eigenvalues --- 0.34487 0.34558 0.34598 0.34911 0.35292 Eigenvalues --- 0.35359 0.35392 0.35416 0.35545 0.35568 Eigenvalues --- 0.35654 0.35817 0.35861 0.36049 0.36340 Eigenvalues --- 0.37043 0.39873 0.41522 0.42345 0.42558 Eigenvalues --- 0.42897 0.43357 0.44857 0.45244 0.46152 Eigenvalues --- 0.46416 0.46683 0.46986 0.47129 0.47473 Eigenvalues --- 0.47890 0.48440 0.48907 0.50694 0.51405 Eigenvalues --- 0.52204 0.52939 0.54661 0.55340 0.59983 Eigenvalues --- 0.63279 0.66023 1.22061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.08805908D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41605594D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 0.00000 0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 0.00000 0.00000 0.00000 0.00000 1.78024 A8 1.78544 -0.00000 0.00000 -0.00000 -0.00000 1.78544 A9 1.86457 -0.00000 0.00000 -0.00000 -0.00000 1.86457 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 -0.00000 0.00000 -0.00000 -0.00000 1.91535 A14 1.92867 0.00000 0.00000 0.00000 0.00000 1.92867 A15 1.93831 -0.00000 0.00000 -0.00000 -0.00000 1.93831 A16 1.95788 0.00000 0.00000 0.00000 0.00000 1.95788 A17 1.84965 0.00000 0.00000 0.00000 0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A20 1.87855 0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A22 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A23 1.87575 -0.00000 0.00000 -0.00000 -0.00000 1.87575 A24 1.89802 -0.00000 0.00000 -0.00000 -0.00000 1.89802 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89962 0.00000 0.00000 -0.00000 -0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A32 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A33 1.89482 -0.00000 0.00000 -0.00000 -0.00000 1.89482 A34 1.89187 -0.00000 0.00000 -0.00000 -0.00000 1.89187 A35 1.88993 -0.00000 0.00000 -0.00000 -0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18480 -0.00000 0.00000 -0.00000 -0.00000 2.18480 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 -0.00000 0.00000 -0.00000 -0.00000 2.09230 A45 2.00119 -0.00000 0.00000 -0.00000 -0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 -0.00000 -0.00000 1.92797 A58 2.10409 0.00000 0.00000 0.00000 0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 -0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 0.00000 0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 -0.00000 0.00000 -0.00000 -0.00000 0.00800 D2 -3.12954 -0.00000 0.00000 -0.00000 -0.00000 -3.12954 D3 -0.00649 0.00000 0.00000 0.00000 0.00000 -0.00649 D4 -3.13636 0.00000 0.00000 -0.00000 -0.00000 -3.13636 D5 -2.87965 -0.00000 0.00000 -0.00000 -0.00000 -2.87966 D6 -0.80458 -0.00000 0.00000 -0.00000 -0.00000 -0.80458 D7 1.31835 0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 0.00000 0.00000 0.00000 0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.071143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761844 -1.456138 2.590354 2 9 0 -3.561517 -1.046523 1.719353 3 9 0 -6.948021 -0.992611 -1.521173 4 8 0 -0.807828 0.398004 -1.195067 5 7 0 -2.256608 1.996818 0.866780 6 7 0 1.600753 -1.023360 0.196156 7 7 0 -2.030572 2.790642 -0.215519 8 7 0 -3.938109 3.410173 0.846235 9 7 0 8.794185 0.587664 -1.735469 10 6 0 -1.523822 -0.145861 -0.106062 11 6 0 -0.842258 -1.501085 0.250387 12 6 0 -1.427892 0.829460 1.089621 13 6 0 -2.985940 -0.386800 -0.484944 14 6 0 -0.760024 -2.410831 -0.970600 15 6 0 0.517308 -1.309246 0.857961 16 6 0 -3.939312 -0.823865 0.435116 17 6 0 -3.439441 -0.163469 -1.786872 18 6 0 2.690140 -0.895104 1.030174 19 6 0 -5.271900 -1.034653 0.121889 20 6 0 -4.766159 -0.362337 -2.155032 21 6 0 -3.399742 2.371833 1.469609 22 6 0 2.418075 -1.093433 2.365073 23 6 0 -5.660645 -0.795966 -1.188326 24 6 0 3.998368 -0.576513 0.455727 25 6 0 -3.068356 3.618019 -0.172629 26 6 0 5.138300 -0.426773 1.262579 27 6 0 4.131801 -0.414474 -0.932555 28 6 0 6.369620 -0.127913 0.707342 29 6 0 5.358771 -0.115614 -1.500268 30 6 0 6.490894 0.030167 -0.683366 31 6 0 7.755399 0.336496 -1.260564 32 1 0 -1.480976 -1.970042 1.007382 33 1 0 -0.387939 1.150014 1.199253 34 1 0 -1.754786 0.369084 2.022759 35 1 0 -0.119990 -1.965654 -1.733767 36 1 0 -1.752109 -2.572892 -1.399686 37 1 0 -0.343195 -3.381902 -0.694748 38 1 0 -1.067580 1.334181 -1.263876 39 1 0 -2.718140 0.170977 -2.524827 40 1 0 -5.976012 -1.369682 0.873111 41 1 0 -5.106329 -0.186793 -3.168843 42 1 0 -3.783292 1.870617 2.347712 43 1 0 3.092249 -1.057003 3.208928 44 1 0 -3.189122 4.403491 -0.905457 45 1 0 5.064237 -0.544458 2.339139 46 1 0 3.253504 -0.527622 -1.558582 47 1 0 7.242981 -0.014870 1.340719 48 1 0 5.450782 0.006672 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429207 0.000000 3 F 8.749945 4.687465 0.000000 4 O 4.497902 4.261843 6.304136 0.000000 5 N 4.899455 3.419297 6.053790 2.984357 0.000000 6 N 2.573568 5.382351 8.719617 3.123626 4.944739 7 N 5.805657 4.561947 6.340272 2.859954 1.361111 8 N 6.986593 4.557005 5.835126 4.799868 2.196688 9 N 9.349245 12.933280 15.822776 9.619078 11.440168 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823042 12 C 3.503013 2.910022 6.372442 2.406332 1.448845 13 C 4.964556 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372268 2.818195 5.004309 15 C 1.755722 4.177061 7.841663 2.980874 4.315639 16 C 5.210152 1.357045 3.592753 3.735860 3.312715 17 C 6.203378 3.617775 3.614998 2.755154 3.620470 18 C 2.543079 6.291353 9.970609 4.342765 5.732384 19 C 6.532766 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582009 21 C 5.764393 3.431283 5.731889 4.208862 1.345658 22 C 1.710383 6.014539 10.140850 5.030450 5.800620 23 C 7.480816 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679161 11.131249 5.174391 6.776114 25 C 6.931924 5.057742 6.174810 4.064956 2.089881 26 C 4.687851 8.733816 12.415660 6.486657 7.791990 27 C 4.985234 8.162061 11.110498 5.012880 7.061423 28 C 6.062762 10.024745 13.530468 7.443891 8.885478 29 C 6.297773 9.529119 12.338019 6.195474 8.249805 30 C 6.763754 10.391501 13.503794 7.325878 9.098871 31 C 8.182476 11.784109 14.765670 8.563698 10.369308 32 H 2.792873 2.385046 6.102258 3.303264 4.044422 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160225 2.315227 6.432991 3.354396 2.058551 35 H 4.442438 4.961143 6.900291 2.519960 5.198958 36 H 4.846393 3.915631 5.432270 3.124061 5.125782 37 H 3.965044 4.651824 7.072158 3.841079 5.918627 38 H 5.097819 4.559290 6.329278 0.973978 2.528354 39 H 6.397099 4.495181 4.500350 2.338610 3.879396 40 H 6.953783 2.578825 2.611434 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766014 5.401418 42 H 5.637768 2.992277 5.760370 4.855230 2.130692 43 H 2.443917 6.818471 11.098875 6.059936 6.589518 44 H 7.884547 6.060608 6.605025 4.668872 3.130892 45 H 4.405095 8.662554 12.625261 6.918092 7.888010 46 H 4.927898 7.580147 10.212186 4.181309 6.528132 47 H 6.756033 10.860242 14.509685 8.450810 9.721815 48 H 7.127419 10.038258 12.483512 6.420729 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282292 0.000000 8 N 7.124451 2.269325 0.000000 9 N 7.620501 11.150727 13.294475 0.000000 10 C 3.259495 2.981916 4.402388 10.471594 0.000000 11 C 2.489872 4.477509 5.836076 10.058207 1.558275 12 C 3.661135 2.431635 3.608394 10.608037 1.545998 13 C 4.680476 3.328883 4.134691 11.886326 1.529507 14 C 2.976519 5.407381 6.876424 10.042853 2.541831 15 C 1.301372 4.945011 6.490284 8.878673 2.539491 16 C 5.548804 4.138995 4.253950 12.994068 2.566546 17 C 5.484102 3.630542 4.466860 12.256771 2.548535 18 C 1.377969 6.117319 7.905879 6.863435 4.428304 19 C 6.873064 5.025230 4.696824 14.280631 3.858757 20 C 6.819282 4.602871 4.891329 13.600054 3.841600 21 C 6.176890 2.211264 1.325361 12.733721 3.512919 22 C 2.318863 6.444840 7.936650 7.765005 4.747942 23 C 7.395702 5.194954 4.979777 14.531205 4.325187 24 C 2.452673 6.938041 8.890097 5.399677 5.567373 25 C 6.593860 1.327926 1.355638 12.342828 4.069006 26 C 3.742647 7.995577 9.862894 4.835584 6.807052 27 C 2.837416 6.982961 9.105792 4.835988 5.722002 28 C 4.879060 8.940518 10.898927 3.515379 7.935262 29 C 4.221914 8.043587 10.216126 3.514539 7.022451 30 C 5.079070 8.969643 11.069247 2.592851 8.037408 31 C 6.469227 10.142986 12.272905 1.169486 9.363198 32 H 3.324357 4.945873 5.916940 10.938191 2.137576 33 H 3.112017 2.718729 4.223345 9.656098 2.161797 34 H 4.066328 3.309062 3.924198 11.200573 2.202360 35 H 2.751996 5.345816 7.080533 9.272646 2.816348 36 H 4.023612 5.499754 6.754245 11.014817 2.759721 37 H 3.183608 6.416946 7.837749 10.016599 3.494623 38 H 3.848337 2.036586 4.123378 9.901217 1.933704 39 H 5.242426 3.559256 4.831643 11.546876 2.716102 40 H 7.614826 5.836087 5.196228 15.125958 4.720013 41 H 7.550365 5.200723 5.515773 13.995665 4.713455 42 H 6.480141 3.238615 2.156069 13.285754 3.897742 43 H 3.361917 7.264607 8.658170 7.724253 5.755645 44 H 7.321692 2.102269 2.148509 12.603535 4.910077 45 H 4.100908 8.245332 9.945356 5.638851 7.038495 46 H 2.460985 6.382488 8.544511 5.654582 5.007834 47 H 5.844810 9.812826 11.704366 3.497458 8.886347 48 H 4.853800 8.323774 10.556300 3.495656 7.400054 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047502 0.000000 15 C 1.501455 2.900264 3.863554 2.487711 0.000000 16 C 3.175610 3.077188 1.395153 3.821305 4.502872 17 C 3.561601 3.647800 1.396624 3.591130 4.895285 18 C 3.667849 4.464957 5.896765 4.266633 2.218641 19 C 4.455985 4.380390 2.452258 4.841944 5.842271 20 C 4.741286 4.805432 2.441101 4.652777 6.155468 21 C 4.798617 2.532094 3.406107 5.983027 5.409966 22 C 3.907409 4.485060 6.150228 4.791927 2.435339 23 C 5.077789 5.074175 2.795749 5.164425 6.528235 24 C 4.932408 5.641177 7.049922 5.295415 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687519 8.310157 6.611641 4.721868 27 C 5.226981 6.045390 7.131855 5.283638 4.131721 28 C 7.355651 7.865361 9.434780 7.671964 5.972252 29 C 6.590682 7.325264 8.410626 6.556541 5.515956 30 C 7.549287 8.154111 9.488078 7.656160 6.312958 31 C 8.920727 9.492060 10.793568 8.952335 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852206 1.093744 3.456577 4.186445 2.642708 34 H 2.733412 1.090666 2.894076 4.204483 3.055479 35 H 2.162027 4.182677 3.502286 1.090985 2.748468 36 H 2.167797 4.228211 2.671721 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728969 38 H 3.222188 2.433827 2.692326 3.769048 3.741893 39 H 3.743867 3.893915 2.131656 3.593825 4.909424 40 H 5.173054 5.056530 3.427959 5.629369 6.493619 41 H 5.621459 5.718232 3.426276 5.354343 7.007164 42 H 4.941339 2.866131 3.708859 6.203398 5.552120 43 H 4.942723 5.336842 7.144105 5.843057 3.495854 44 H 6.458156 4.456004 4.813004 7.234622 7.034389 45 H 6.337563 6.752532 8.532623 6.954117 4.842866 46 H 4.582059 5.547082 6.332708 4.472203 3.733280 47 H 8.292692 8.715502 10.397220 8.667809 6.866086 48 H 7.060794 7.836951 8.700501 6.854957 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656486 6.785485 0.000000 19 C 1.385039 2.785720 8.014895 0.000000 20 C 2.757816 1.391140 8.125625 2.427375 0.000000 21 C 3.402028 4.127227 6.924785 4.114058 4.741392 22 C 6.649344 7.239750 1.376702 8.010683 8.519335 23 C 2.366290 2.385803 8.641017 1.387356 1.386600 24 C 7.941559 7.779515 1.463881 9.287583 9.147615 25 C 4.567083 4.128333 7.414533 5.156521 4.759799 26 C 9.123892 9.107476 2.503364 10.490136 10.477716 27 C 8.196401 7.623422 2.482276 9.482935 8.981696 28 C 10.335983 10.121267 3.772450 11.691447 11.500162 29 C 9.523743 8.803009 3.759300 10.792924 10.149079 30 C 10.524712 9.993337 4.270606 11.838311 11.359626 31 C 11.873838 11.218351 5.693958 13.172006 12.572902 32 H 2.772116 3.860978 4.307461 4.003768 4.835081 33 H 4.134290 4.466972 3.699414 5.457706 5.719024 34 H 2.952269 4.199401 4.726601 4.237202 5.201661 35 H 4.538166 3.777492 4.084395 5.554493 4.933049 36 H 3.348052 2.966871 5.334114 4.131621 3.813345 37 H 4.555458 4.597585 4.284932 5.519837 5.550929 38 H 3.973736 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559273 3.870444 2.148384 40 H 2.153579 3.868418 8.680558 1.082753 3.412937 41 H 3.841394 2.165388 8.883602 3.402234 1.083672 42 H 3.307960 4.620662 7.161734 3.951055 5.121211 43 H 7.562489 8.271602 2.221458 8.915677 9.539874 44 H 5.448410 4.657969 8.147853 5.913275 5.173162 45 H 9.206915 9.459475 2.733620 10.582638 10.810524 46 H 7.469886 6.706731 2.674710 8.704227 8.043511 47 H 11.248034 11.131848 4.647538 12.615377 12.512412 48 H 9.895480 8.926653 4.628922 11.105402 10.232199 21 22 23 24 25 21 C 0.000000 22 C 6.830587 0.000000 23 C 4.712881 8.830677 0.000000 24 C 8.028246 2.531824 9.800387 0.000000 25 C 2.088000 7.664114 5.218704 8.241815 0.000000 26 C 8.987392 3.009908 11.079731 1.404592 9.261175 27 C 8.382006 3.777855 9.803211 1.404061 8.287384 28 C 10.112874 4.392608 12.197014 2.426395 10.192240 29 C 9.577010 4.954259 11.044805 2.426735 9.312310 30 C 10.389581 5.209924 12.190053 2.806827 10.223150 31 C 11.663345 6.608854 13.463949 4.230192 11.362467 32 H 4.769402 4.220707 4.865103 5.680621 5.927785 33 H 3.261425 3.777023 6.106456 4.772150 3.893295 34 H 2.650068 4.434964 5.188848 6.037261 4.135309 35 H 6.311274 4.899289 5.688983 4.866669 6.504415 36 H 5.949610 5.809703 4.298696 6.363652 6.447136 37 H 6.865303 4.714255 5.933461 5.295560 7.529807 38 H 3.740006 5.586803 5.063544 5.680811 3.226428 39 H 4.611277 7.203511 3.373358 7.386063 4.187790 40 H 4.581693 8.530121 2.162899 10.014568 5.867299 41 H 5.565451 9.384182 2.144949 9.807390 5.254257 42 H 1.081384 6.873343 4.810269 8.373904 3.149074 43 H 7.545071 1.080708 9.798833 2.938034 8.440605 44 H 3.132561 8.506069 5.763922 8.849479 1.081012 45 H 8.994431 2.702632 11.292890 2.164335 9.474929 46 H 7.863998 4.051314 8.925870 2.148174 7.685904 47 H 10.907819 5.048991 13.172309 3.409717 11.036837 48 H 10.013958 5.899611 11.226268 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383386 2.789125 0.000000 29 C 2.789042 1.384584 2.428067 0.000000 30 C 2.413505 2.413529 1.404908 1.403668 0.000000 31 C 3.714571 3.715106 2.451267 2.450650 1.423365 32 H 6.801589 6.138925 8.069407 7.517270 8.391077 33 H 5.747137 5.236437 6.894902 6.474095 7.219186 34 H 6.980393 6.633230 8.245199 7.952946 8.684999 35 H 6.244666 4.596284 7.172960 5.787400 6.985015 36 H 7.692283 6.284694 8.739564 7.524158 8.673877 37 H 6.527687 5.374734 7.590533 6.620417 7.638528 38 H 6.927978 5.495555 7.831690 6.592100 7.692072 39 H 8.742162 7.056896 9.650060 8.146678 9.392397 40 H 11.161034 10.312164 12.409033 11.648302 12.641438 41 H 11.164565 9.507674 12.113038 10.597525 11.862557 42 H 9.276330 8.867382 10.476953 10.115798 10.868927 43 H 2.893405 4.318031 4.226383 5.310355 5.280406 44 H 9.868018 8.764099 10.700668 9.687239 10.624406 45 H 1.085503 3.404455 2.130797 3.874495 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146032 3.873874 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410552 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545552 3.311539 0.000000 34 H 10.061057 2.564659 1.776593 0.000000 35 H 8.218611 3.060424 4.287398 4.715405 0.000000 36 H 9.943671 2.496181 4.740830 4.513132 1.773178 37 H 8.929381 2.486994 4.911975 4.842243 1.770632 38 H 8.879208 4.030806 2.561803 3.493656 3.465204 39 H 10.550866 4.311733 4.500792 4.652724 3.455626 40 H 14.000545 4.536939 6.138550 4.707839 6.437700 41 H 13.013047 5.810682 6.567383 6.204399 5.485195 42 H 12.186655 4.674163 3.656042 2.544608 6.692923 43 H 6.607811 5.157017 4.584913 5.189842 5.964425 44 H 11.681142 6.870127 4.781375 5.187313 7.118404 45 H 4.579988 6.829764 5.822096 6.887215 6.744226 46 H 4.593753 5.574948 4.866233 6.221981 3.671388 47 H 2.674453 8.946576 7.720615 9.031744 8.214096 48 H 2.673213 8.048941 7.045421 8.554820 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968910 4.805213 0.000000 39 H 3.118970 4.648925 2.380629 0.000000 40 H 4.945167 6.183513 5.997524 4.953115 0.000000 41 H 4.480422 6.246384 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550431 5.269247 4.181149 43 H 6.856023 5.696149 6.559567 8.254969 9.369480 44 H 7.139972 8.291926 3.748342 4.556135 6.652789 45 H 8.034671 6.818789 7.355963 9.205184 11.167692 46 H 5.409671 4.672190 4.714332 6.089516 9.581553 47 H 9.744996 8.545764 8.813017 10.686483 13.296464 48 H 7.740519 6.970330 6.780019 8.170725 12.014614 41 42 43 44 45 41 H 0.000000 42 H 6.034545 0.000000 43 H 10.423527 7.522347 0.000000 44 H 5.465282 4.165525 9.284438 0.000000 45 H 11.571785 9.171228 2.215395 10.155174 0.000000 46 H 8.520324 8.398046 4.799521 8.139403 4.297821 47 H 13.148048 11.231553 4.669564 11.549718 2.454431 48 H 10.575607 10.628691 6.335642 9.836928 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935747 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9092790370 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= -0.000000 0.000000 -0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2629 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3538 234. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000307 -0.000004165 -0.000001991 2 9 -0.000000233 -0.000002998 -0.000002196 3 9 0.000000304 0.000001981 -0.000002462 4 8 0.000000176 0.000001845 0.000000663 5 7 -0.000000141 -0.000001606 0.000002986 6 7 0.000000034 -0.000000241 -0.000001215 7 7 -0.000000170 0.000000323 0.000004239 8 7 -0.000000321 -0.000001605 0.000005004 9 7 0.000000219 0.000003314 0.000002440 10 6 0.000000013 0.000000028 -0.000000265 11 6 0.000000008 -0.000000464 -0.000002362 12 6 -0.000000209 -0.000001964 0.000001294 13 6 0.000000082 0.000000520 -0.000000616 14 6 0.000000297 0.000001465 -0.000003802 15 6 0.000000054 -0.000001364 -0.000001875 16 6 -0.000000269 -0.000001032 -0.000001688 17 6 0.000000404 0.000002665 -0.000000633 18 6 -0.000000216 -0.000001557 -0.000000882 19 6 0.000000243 -0.000000505 -0.000002315 20 6 0.000000144 0.000003114 -0.000001226 21 6 -0.000000550 -0.000002540 0.000003553 22 6 -0.000000287 -0.000003666 -0.000001220 23 6 0.000000176 0.000001431 -0.000001641 24 6 0.000000042 -0.000000515 0.000000093 25 6 -0.000000186 -0.000000050 0.000005606 26 6 0.000000024 -0.000001690 0.000000161 27 6 0.000000058 0.000001719 0.000000058 28 6 -0.000000238 -0.000000778 0.000000787 29 6 0.000000499 0.000002773 0.000000774 30 6 0.000000222 0.000001486 0.000001360 31 6 -0.000000099 0.000002430 0.000001970 32 1 -0.000000047 -0.000001739 -0.000003202 33 1 -0.000000246 -0.000001973 0.000001961 34 1 -0.000000336 -0.000003409 0.000000533 35 1 0.000000378 0.000002752 -0.000002998 36 1 0.000000351 0.000002102 -0.000004215 37 1 0.000000308 0.000001067 -0.000005301 38 1 0.000000076 0.000001953 0.000002187 39 1 0.000000424 0.000003887 -0.000000021 40 1 -0.000000002 -0.000001789 -0.000002969 41 1 0.000000464 0.000004750 -0.000000948 42 1 -0.000000494 -0.000004074 0.000002667 43 1 -0.000000426 -0.000004985 -0.000001053 44 1 -0.000000146 0.000001185 0.000006812 45 1 -0.000000336 -0.000003460 0.000000014 46 1 0.000000197 0.000002668 -0.000000227 47 1 -0.000000290 -0.000001735 0.000001190 48 1 0.000000353 0.000004447 0.000000972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006812 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000053 Search for a local minimum. Step number 78 out of a maximum of 270 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 18 19 78 DE= -1.36D-12 DEPred=-2.07D-12 R= 6.59D-01 Trust test= 6.59D-01 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00210 0.00338 0.00516 0.00540 Eigenvalues --- 0.00758 0.00992 0.01409 0.01462 0.01546 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02138 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02319 Eigenvalues --- 0.02405 0.02466 0.02838 0.03343 0.03890 Eigenvalues --- 0.04671 0.04955 0.05217 0.05437 0.05628 Eigenvalues --- 0.05672 0.05881 0.06517 0.06864 0.07021 Eigenvalues --- 0.07750 0.07857 0.08440 0.09241 0.12784 Eigenvalues --- 0.14472 0.15356 0.15823 0.15977 0.16000 Eigenvalues --- 0.16003 0.16007 0.16008 0.16010 0.16026 Eigenvalues --- 0.16043 0.16052 0.16186 0.16304 0.17087 Eigenvalues --- 0.17948 0.19055 0.19437 0.20974 0.22028 Eigenvalues --- 0.22453 0.22866 0.23239 0.23479 0.23796 Eigenvalues --- 0.24141 0.24394 0.24873 0.24934 0.24996 Eigenvalues --- 0.25280 0.25511 0.26055 0.26659 0.27426 Eigenvalues --- 0.27578 0.29135 0.29568 0.30512 0.30923 Eigenvalues --- 0.31936 0.32728 0.33227 0.33662 0.34465 Eigenvalues --- 0.34486 0.34558 0.34596 0.34910 0.35286 Eigenvalues --- 0.35362 0.35387 0.35415 0.35540 0.35562 Eigenvalues --- 0.35652 0.35823 0.35869 0.36054 0.36340 Eigenvalues --- 0.37038 0.39862 0.41533 0.42388 0.42539 Eigenvalues --- 0.42840 0.43308 0.44930 0.45243 0.46158 Eigenvalues --- 0.46367 0.46683 0.46984 0.47138 0.47503 Eigenvalues --- 0.47905 0.48435 0.48916 0.50630 0.51400 Eigenvalues --- 0.52280 0.52941 0.54633 0.55294 0.59994 Eigenvalues --- 0.63271 0.65962 1.22051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.64222377D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40768563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54292 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56179 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 -0.00000 0.00000 -0.00000 -0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 0.00000 0.00000 0.00000 0.00000 2.63924 R26 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62887 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 -0.00000 0.00000 -0.00000 -0.00000 2.62172 R35 2.04611 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.332665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590351 2 9 0 -3.561514 -1.046526 1.719353 3 9 0 -6.948025 -0.992604 -1.521165 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256603 1.996816 0.866779 6 7 0 1.600753 -1.023363 0.196154 7 7 0 -2.030566 2.790641 -0.215520 8 7 0 -3.938104 3.410171 0.846234 9 7 0 8.794185 0.587671 -1.735463 10 6 0 -1.523821 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250383 12 6 0 -1.427888 0.829457 1.089618 13 6 0 -2.985941 -0.386800 -0.484943 14 6 0 -0.760025 -2.410834 -0.970605 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939311 -0.823865 0.435117 17 6 0 -3.439444 -0.163466 -1.786870 18 6 0 2.690139 -0.895107 1.030172 19 6 0 -5.271900 -1.034651 0.121893 20 6 0 -4.766164 -0.362332 -2.155027 21 6 0 -3.399738 2.371831 1.469607 22 6 0 2.418074 -1.093438 2.365071 23 6 0 -5.660648 -0.795962 -1.188320 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068350 3.618018 -0.172631 26 6 0 5.138296 -0.426763 1.262581 27 6 0 4.131802 -0.414482 -0.932556 28 6 0 6.369616 -0.127900 0.707346 29 6 0 5.358774 -0.115620 -1.500268 30 6 0 6.490893 0.030170 -0.683363 31 6 0 7.755398 0.336501 -1.260559 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150009 1.199249 34 1 0 -1.754781 0.369081 2.022757 35 1 0 -0.119991 -1.965656 -1.733771 36 1 0 -1.752111 -2.572893 -1.399691 37 1 0 -0.343197 -3.381904 -0.694753 38 1 0 -1.067579 1.334179 -1.263878 39 1 0 -2.718145 0.170980 -2.524827 40 1 0 -5.976011 -1.369681 0.873117 41 1 0 -5.106336 -0.186785 -3.168838 42 1 0 -3.783288 1.870615 2.347710 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189115 4.403491 -0.905458 45 1 0 5.064231 -0.544440 2.339142 46 1 0 3.253508 -0.527638 -1.558585 47 1 0 7.242974 -0.014849 1.340724 48 1 0 5.450787 0.006659 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899454 3.419299 6.053788 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944736 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986592 4.557007 5.835121 4.799866 2.196688 9 N 9.349244 12.933277 15.822780 9.619078 11.440160 10 C 3.769848 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377878 2.386852 3.823042 12 C 3.503012 2.910023 6.372441 2.406331 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372271 2.818195 5.004308 15 C 1.755722 4.177058 7.841664 2.980875 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312715 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291348 9.970609 4.342765 5.732379 19 C 6.532762 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582007 21 C 5.764392 3.431284 5.731883 4.208860 1.345658 22 C 1.710383 6.014534 10.140848 5.030451 5.800616 23 C 7.480814 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679157 11.131250 5.174391 6.776107 25 C 6.931924 5.057745 6.174808 4.064954 2.089881 26 C 4.687851 8.733810 12.415658 6.486654 7.791978 27 C 4.985235 8.162060 11.110503 5.012883 7.061423 28 C 6.062761 10.024739 13.530468 7.443889 8.885466 29 C 6.297773 9.529118 12.338024 6.195477 8.249804 30 C 6.763753 10.391497 13.503796 7.325878 9.098864 31 C 8.182476 11.784105 14.765673 8.563698 10.369300 32 H 2.792872 2.385044 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160223 2.315228 6.432990 3.354396 2.058551 35 H 4.442438 4.961143 6.900296 2.519959 5.198957 36 H 4.846392 3.915632 5.432274 3.124060 5.125782 37 H 3.965043 4.651823 7.072161 3.841079 5.918626 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879393 40 H 6.953778 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599228 4.766015 5.401416 42 H 5.637767 2.992278 5.760362 4.855228 2.130692 43 H 2.443917 6.818465 11.098873 6.059937 6.589514 44 H 7.884547 6.060610 6.605023 4.668870 3.130892 45 H 4.405094 8.662546 12.625257 6.918087 7.887993 46 H 4.927899 7.580148 10.212193 4.181317 6.528138 47 H 6.756032 10.860234 14.509682 8.450806 9.721799 48 H 7.127419 10.038259 12.483520 6.420734 8.672136 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269326 0.000000 9 N 7.620501 11.150719 13.294466 0.000000 10 C 3.259495 2.981917 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328883 4.134687 11.886326 1.529507 14 C 2.976520 5.407381 6.876422 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253949 12.994067 2.566546 17 C 5.484104 3.630541 4.466854 12.256775 2.548535 18 C 1.377969 6.117315 7.905874 6.863435 4.428302 19 C 6.873063 5.025232 4.696821 14.280631 3.858757 20 C 6.819285 4.602871 4.891322 13.600059 3.841600 21 C 6.176887 2.211264 1.325361 12.733713 3.512917 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194955 4.979771 14.531207 4.325187 24 C 2.452673 6.938035 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342819 4.069005 26 C 3.742647 7.995564 9.862881 4.835583 6.807048 27 C 2.837416 6.982961 9.105792 4.835988 5.722004 28 C 4.879060 8.940505 10.898914 3.515379 7.935258 29 C 4.221915 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969635 11.069239 2.592850 8.037407 31 C 6.469227 10.142978 12.272897 1.169486 9.363196 32 H 3.324357 4.945874 5.916940 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656090 2.161797 34 H 4.066324 3.309063 3.924198 11.200566 2.202360 35 H 2.751997 5.345816 7.080532 9.272649 2.816348 36 H 4.023613 5.499755 6.754243 11.014820 2.759721 37 H 3.183610 6.416946 7.837747 10.016604 3.494623 38 H 3.848336 2.036585 4.123375 9.901215 1.933704 39 H 5.242429 3.559254 4.831636 11.546881 2.716102 40 H 7.614825 5.836090 5.196227 15.125957 4.720012 41 H 7.550369 5.200722 5.515765 13.995672 4.713456 42 H 6.480138 3.238615 2.156069 13.285746 3.897740 43 H 3.361917 7.264603 8.658166 7.724251 5.755644 44 H 7.321689 2.102269 2.148509 12.603526 4.910076 45 H 4.100908 8.245314 9.945338 5.638850 7.038489 46 H 2.460985 6.382495 8.544517 5.654582 5.007838 47 H 5.844810 9.812809 11.704349 3.497457 8.886341 48 H 4.853801 8.323777 10.556303 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900262 3.863554 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798616 2.532094 3.406104 5.983026 5.409965 22 C 3.907409 4.485056 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598185 3.472817 4.017823 6.504781 6.180374 26 C 6.160012 6.687509 8.310154 6.611644 4.721868 27 C 5.226982 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865351 9.434778 7.671968 5.972251 29 C 6.590683 7.325262 8.410629 6.556542 5.515956 30 C 7.549288 8.154105 9.488078 7.656162 6.312958 31 C 8.920727 9.492054 10.793568 8.952338 7.719233 32 H 1.095866 2.801213 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733412 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728969 38 H 3.222188 2.433826 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131656 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718232 3.426277 5.354348 7.007166 42 H 4.941337 2.866131 3.708855 6.203396 5.552119 43 H 4.942723 5.336838 7.144103 5.843057 3.495853 44 H 6.458155 4.456004 4.813003 7.234621 7.034388 45 H 6.337562 6.752519 8.532618 6.954121 4.842866 46 H 4.582060 5.547086 6.332714 4.472202 3.733281 47 H 8.292691 8.715490 10.397216 8.667813 6.866085 48 H 7.060795 7.836952 8.700506 6.854958 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402027 4.127221 6.924780 4.114055 4.741386 22 C 6.649341 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147617 25 C 4.567084 4.128329 7.414528 5.156521 4.759795 26 C 9.123888 9.107475 2.503364 10.490132 10.477715 27 C 8.196402 7.623427 2.482276 9.482937 8.981702 28 C 10.335979 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803015 3.759300 10.792926 10.149086 30 C 10.524711 9.993339 4.270606 11.838310 11.359630 31 C 11.873837 11.218354 5.693958 13.172005 12.572906 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726596 4.237201 5.201661 35 H 4.538168 3.777496 4.084396 5.554496 4.933055 36 H 3.348054 2.966874 5.334115 4.131625 3.813349 37 H 4.555459 4.597588 4.284934 5.519838 5.550933 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307956 4.620656 7.161730 3.951050 5.121204 43 H 7.562485 8.271602 2.221458 8.915673 9.539874 44 H 5.448411 4.657965 8.147848 5.913276 5.173158 45 H 9.206908 9.459472 2.733620 10.582632 10.810522 46 H 7.469890 6.706739 2.674711 8.704232 8.043520 47 H 11.248028 11.131846 4.647537 12.615372 12.512411 48 H 9.895484 8.926661 4.628922 11.105407 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830584 0.000000 23 C 4.712877 8.830675 0.000000 24 C 8.028240 2.531824 9.800388 0.000000 25 C 2.088000 7.664110 5.218702 8.241809 0.000000 26 C 8.987380 3.009908 11.079729 1.404592 9.261162 27 C 8.382006 3.777855 9.803215 1.404061 8.287385 28 C 10.112862 4.392608 12.197012 2.426395 10.192226 29 C 9.577009 4.954259 11.044810 2.426735 9.312309 30 C 10.389574 5.209923 12.190055 2.806827 10.223142 31 C 11.663337 6.608854 13.463951 4.230191 11.362459 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261426 3.777020 6.106455 4.772143 3.893295 34 H 2.650069 4.434959 5.188847 6.037255 4.135309 35 H 6.311273 4.899290 5.688987 4.866671 6.504414 36 H 5.949609 5.809704 4.298701 6.363654 6.447135 37 H 6.865302 4.714257 5.933463 5.295564 7.529806 38 H 3.740003 5.586803 5.063545 5.680809 3.226426 39 H 4.611271 7.203512 3.373359 7.386066 4.187785 40 H 4.581691 8.530116 2.162898 10.014566 5.867300 41 H 5.565444 9.384183 2.144949 9.807393 5.254253 42 H 1.081384 6.873339 4.810262 8.373899 3.149074 43 H 7.545067 1.080708 9.798831 2.938033 8.440602 44 H 3.132561 8.506065 5.763921 8.849472 1.081012 45 H 8.994414 2.702631 11.292886 2.164335 9.474911 46 H 7.864004 4.051315 8.925877 2.148174 7.685911 47 H 10.907803 5.048990 13.172307 3.409716 11.036819 48 H 10.013960 5.899611 11.226276 3.410420 9.559595 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747125 5.236435 6.894891 6.474092 7.219179 34 H 6.980383 6.633228 8.245189 7.952943 8.684993 35 H 6.244670 4.596285 7.172963 5.787402 6.985018 36 H 7.692286 6.284695 8.739568 7.524160 8.673879 37 H 6.527694 5.374734 7.590539 6.620419 7.638533 38 H 6.927971 5.495558 7.831684 6.592102 7.692070 39 H 8.742163 7.056902 9.650061 8.146685 9.392401 40 H 11.161030 10.312165 12.409029 11.648303 12.641436 41 H 11.164566 9.507681 12.113040 10.597533 11.862562 42 H 9.276319 8.867382 10.476942 10.115797 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868004 8.764099 10.700654 9.687238 10.624398 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159764 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545544 3.311540 0.000000 34 H 10.061050 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561801 3.493656 3.465204 39 H 10.550871 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437702 41 H 13.013053 5.810682 6.567382 6.204399 5.485201 42 H 12.186647 4.674163 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584910 5.189837 5.964425 44 H 11.681133 6.870127 4.781375 5.187313 7.118403 45 H 4.579987 6.829765 5.822081 6.887201 6.744229 46 H 4.593753 5.574948 4.866236 6.221984 3.671387 47 H 2.674453 8.946576 7.720601 9.031731 8.214099 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118973 4.648928 2.380629 0.000000 40 H 4.945170 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246389 4.717389 2.499240 4.300345 42 H 6.157390 6.977088 4.550428 5.269241 4.181145 43 H 6.856024 5.696150 6.559566 8.254970 9.369475 44 H 7.139971 8.291925 3.748340 4.556129 6.652790 45 H 8.034675 6.818797 7.355953 9.205182 11.167684 46 H 5.409671 4.672187 4.714341 6.089526 9.581556 47 H 9.744999 8.545772 8.813009 10.686482 13.296457 48 H 7.740520 6.970330 6.780025 8.170735 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423527 7.522343 0.000000 44 H 5.465277 4.165525 9.284434 0.000000 45 H 11.571784 9.171213 2.215395 10.155155 0.000000 46 H 8.520334 8.398050 4.799521 8.139411 4.297821 47 H 13.148048 11.231538 4.669563 11.549699 2.454430 48 H 10.575618 10.628693 6.335642 9.836932 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095586500 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.chk" B after Tr= 0.000000 -0.000000 0.000001 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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1271 576. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000333 -0.000004145 -0.000002001 2 9 -0.000000214 -0.000002990 -0.000002147 3 9 0.000000322 0.000001982 -0.000002467 4 8 0.000000168 0.000001780 0.000000680 5 7 -0.000000129 -0.000001586 0.000003040 6 7 0.000000065 -0.000000244 -0.000001181 7 7 -0.000000241 0.000000302 0.000004273 8 7 -0.000000287 -0.000001626 0.000005020 9 7 0.000000189 0.000003310 0.000002453 10 6 0.000000060 0.000000045 -0.000000288 11 6 0.000000031 -0.000000524 -0.000002377 12 6 -0.000000193 -0.000001931 0.000001299 13 6 0.000000121 0.000000508 -0.000000707 14 6 0.000000290 0.000001490 -0.000003800 15 6 -0.000000025 -0.000001344 -0.000001896 16 6 -0.000000201 -0.000001052 -0.000001618 17 6 0.000000346 0.000002657 -0.000000664 18 6 -0.000000184 -0.000001503 -0.000000930 19 6 0.000000186 -0.000000506 -0.000002362 20 6 0.000000193 0.000003117 -0.000001184 21 6 -0.000000580 -0.000002534 0.000003531 22 6 -0.000000254 -0.000003679 -0.000001231 23 6 0.000000173 0.000001461 -0.000001742 24 6 0.000000020 -0.000000525 0.000000050 25 6 -0.000000176 -0.000000026 0.000005601 26 6 -0.000000086 -0.000001700 0.000000196 27 6 0.000000057 0.000001700 0.000000090 28 6 -0.000000219 -0.000000771 0.000000873 29 6 0.000000364 0.000002741 0.000000761 30 6 0.000000138 0.000001475 0.000001310 31 6 0.000000154 0.000002486 0.000001848 32 1 -0.000000040 -0.000001751 -0.000003198 33 1 -0.000000252 -0.000001972 0.000001978 34 1 -0.000000357 -0.000003397 0.000000535 35 1 0.000000374 0.000002750 -0.000002997 36 1 0.000000347 0.000002108 -0.000004221 37 1 0.000000307 0.000001061 -0.000005304 38 1 0.000000074 0.000001975 0.000002159 39 1 0.000000383 0.000003864 0.000000018 40 1 -0.000000038 -0.000001803 -0.000002940 41 1 0.000000489 0.000004743 -0.000000897 42 1 -0.000000475 -0.000004069 0.000002646 43 1 -0.000000423 -0.000005000 -0.000001054 44 1 -0.000000152 0.000001210 0.000006790 45 1 -0.000000345 -0.000003480 0.000000041 46 1 0.000000226 0.000002680 -0.000000198 47 1 -0.000000221 -0.000001734 0.000001221 48 1 0.000000349 0.000004451 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000031 Search for a local minimum. Step number 79 out of a maximum of 270 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 18 19 79 DE= 1.64D-11 DEPred=-1.33D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00208 0.00337 0.00516 0.00541 Eigenvalues --- 0.00758 0.00993 0.01409 0.01462 0.01545 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02138 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02259 0.02270 0.02319 Eigenvalues --- 0.02405 0.02466 0.02840 0.03336 0.03889 Eigenvalues --- 0.04682 0.04955 0.05218 0.05438 0.05628 Eigenvalues --- 0.05672 0.05881 0.06519 0.06863 0.07024 Eigenvalues --- 0.07753 0.07854 0.08433 0.09243 0.12785 Eigenvalues --- 0.14466 0.15354 0.15813 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16009 0.16030 Eigenvalues --- 0.16043 0.16051 0.16187 0.16304 0.17094 Eigenvalues --- 0.17951 0.19050 0.19440 0.20983 0.22028 Eigenvalues --- 0.22455 0.22876 0.23230 0.23479 0.23807 Eigenvalues --- 0.24137 0.24393 0.24876 0.24928 0.24982 Eigenvalues --- 0.25281 0.25511 0.26052 0.26660 0.27428 Eigenvalues --- 0.27585 0.29121 0.29569 0.30507 0.30935 Eigenvalues --- 0.31926 0.32741 0.33231 0.33661 0.34465 Eigenvalues --- 0.34482 0.34557 0.34597 0.34910 0.35283 Eigenvalues --- 0.35361 0.35385 0.35416 0.35539 0.35570 Eigenvalues --- 0.35655 0.35822 0.35875 0.36050 0.36340 Eigenvalues --- 0.37044 0.39897 0.41534 0.42428 0.42528 Eigenvalues --- 0.42725 0.43284 0.45006 0.45244 0.46151 Eigenvalues --- 0.46338 0.46695 0.46964 0.47139 0.47526 Eigenvalues --- 0.47926 0.48435 0.48912 0.50647 0.51385 Eigenvalues --- 0.52306 0.52942 0.54607 0.55281 0.60023 Eigenvalues --- 0.63275 0.65959 1.22067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.82650958D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41642016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 0.00000 0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 0.00000 0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 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2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R41 2.65329 0.00000 0.00000 0.00000 0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 -0.00000 0.00000 -0.00000 -0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 0.00000 0.00000 0.00000 0.00000 2.61649 R46 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R47 2.65489 -0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00256 D103 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D104 3.13943 0.00000 0.00000 0.00000 0.00000 3.13943 D105 -3.13932 -0.00000 0.00000 -0.00000 -0.00000 -3.13932 D106 0.00224 0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 -0.00000 0.00000 -0.00000 -0.00000 0.00188 D108 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 -0.00000 -0.00000 0.00020 D110 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D111 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D112 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D113 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D114 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D115 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D116 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D120 0.00097 -0.00000 0.00000 -0.00000 -0.00000 0.00097 D121 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D124 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.780356D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456146 2.590351 2 9 0 -3.561514 -1.046525 1.719354 3 9 0 -6.948026 -0.992605 -1.521164 4 8 0 -0.807829 0.398000 -1.195071 5 7 0 -2.256603 1.996817 0.866778 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030566 2.790642 -0.215522 8 7 0 -3.938103 3.410173 0.846233 9 7 0 8.794185 0.587672 -1.735462 10 6 0 -1.523821 -0.145863 -0.106064 11 6 0 -0.842258 -1.501088 0.250383 12 6 0 -1.427888 0.829457 1.089618 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970605 15 6 0 0.517308 -1.309250 0.857958 16 6 0 -3.939312 -0.823865 0.435118 17 6 0 -3.439445 -0.163467 -1.786870 18 6 0 2.690139 -0.895107 1.030172 19 6 0 -5.271900 -1.034652 0.121894 20 6 0 -4.766165 -0.362333 -2.155027 21 6 0 -3.399737 2.371833 1.469607 22 6 0 2.418074 -1.093439 2.365071 23 6 0 -5.660648 -0.795962 -1.188319 24 6 0 3.998367 -0.576514 0.455727 25 6 0 -3.068350 3.618019 -0.172632 26 6 0 5.138296 -0.426764 1.262581 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127902 0.707346 29 6 0 5.358774 -0.115618 -1.500267 30 6 0 6.490893 0.030171 -0.683362 31 6 0 7.755398 0.336502 -1.260558 32 1 0 -1.480977 -1.970046 1.007378 33 1 0 -0.387935 1.150010 1.199248 34 1 0 -1.754782 0.369082 2.022757 35 1 0 -0.119991 -1.965656 -1.733771 36 1 0 -1.752111 -2.572893 -1.399691 37 1 0 -0.343198 -3.381904 -0.694753 38 1 0 -1.067580 1.334178 -1.263879 39 1 0 -2.718145 0.170978 -2.524827 40 1 0 -5.976011 -1.369680 0.873118 41 1 0 -5.106337 -0.186787 -3.168837 42 1 0 -3.783287 1.870617 2.347709 43 1 0 3.092247 -1.057011 3.208927 44 1 0 -3.189115 4.403491 -0.905459 45 1 0 5.064231 -0.544444 2.339142 46 1 0 3.253508 -0.527635 -1.558584 47 1 0 7.242975 -0.014852 1.340724 48 1 0 5.450787 0.006663 -2.574346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429203 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497905 4.261843 6.304136 0.000000 5 N 4.899456 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944736 7 N 5.805658 4.561951 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835123 4.799866 2.196688 9 N 9.349244 12.933277 15.822781 9.619079 11.440159 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123917 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116498 6.372271 2.818194 5.004308 15 C 1.755723 4.177058 7.841663 2.980876 4.315638 16 C 5.210149 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755154 3.620468 18 C 2.543079 6.291348 9.970609 4.342766 5.732379 19 C 6.532762 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731884 4.208861 1.345658 22 C 1.710383 6.014534 10.140848 5.030452 5.800617 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679158 11.131250 5.174392 6.776107 25 C 6.931925 5.057745 6.174810 4.064954 2.089881 26 C 4.687851 8.733810 12.415659 6.486655 7.791979 27 C 4.985235 8.162060 11.110503 5.012883 7.061421 28 C 6.062761 10.024739 13.530468 7.443890 8.885466 29 C 6.297773 9.529118 12.338025 6.195478 8.249803 30 C 6.763753 10.391497 13.503797 7.325879 9.098864 31 C 8.182476 11.784105 14.765673 8.563699 10.369299 32 H 2.792872 2.385044 6.102257 3.303264 4.044424 33 H 3.170047 3.894468 7.417967 2.544523 2.078350 34 H 3.160224 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961144 6.900296 2.519959 5.198957 36 H 4.846392 3.915633 5.432274 3.124059 5.125782 37 H 3.965043 4.651824 7.072161 3.841078 5.918627 38 H 5.097821 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500351 2.338610 3.879393 40 H 6.953778 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766015 5.401417 42 H 5.637768 2.992279 5.760363 4.855228 2.130692 43 H 2.443917 6.818466 11.098873 6.059938 6.589516 44 H 7.884548 6.060611 6.605025 4.668870 3.130892 45 H 4.405094 8.662546 12.625257 6.918089 7.887995 46 H 4.927899 7.580148 10.212193 4.181316 6.528136 47 H 6.756032 10.860234 14.509683 8.450808 9.721801 48 H 7.127419 10.038258 12.483520 6.420734 8.672134 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150718 13.294465 0.000000 10 C 3.259495 2.981917 4.402387 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042856 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138998 4.253951 12.994067 2.566546 17 C 5.484104 3.630542 4.466855 12.256775 2.548535 18 C 1.377969 6.117315 7.905875 6.863435 4.428302 19 C 6.873063 5.025233 4.696823 14.280632 3.858757 20 C 6.819285 4.602872 4.891324 13.600060 3.841601 21 C 6.176887 2.211264 1.325361 12.733712 3.512918 22 C 2.318863 6.444838 7.936647 7.765004 4.747941 23 C 7.395703 5.194955 4.979773 14.531208 4.325187 24 C 2.452673 6.938035 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342818 4.069005 26 C 3.742647 7.995566 9.862882 4.835583 6.807048 27 C 2.837416 6.982959 9.105791 4.835988 5.722003 28 C 4.879060 8.940506 10.898915 3.515379 7.935258 29 C 4.221915 8.043585 10.216123 3.514539 7.022452 30 C 5.079070 8.969634 11.069238 2.592850 8.037407 31 C 6.469227 10.142977 12.272896 1.169486 9.363196 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112012 2.718728 4.223346 9.656089 2.161797 34 H 4.066324 3.309063 3.924198 11.200566 2.202360 35 H 2.751997 5.345816 7.080532 9.272649 2.816348 36 H 4.023613 5.499754 6.754244 11.014820 2.759721 37 H 3.183611 6.416946 7.837748 10.016605 3.494623 38 H 3.848336 2.036585 4.123375 9.901215 1.933704 39 H 5.242429 3.559254 4.831637 11.546882 2.716102 40 H 7.614825 5.836090 5.196228 15.125957 4.720012 41 H 7.550369 5.200723 5.515766 13.995672 4.713456 42 H 6.480138 3.238615 2.156069 13.285745 3.897740 43 H 3.361917 7.264605 8.658168 7.724251 5.755644 44 H 7.321688 2.102269 2.148509 12.603525 4.910077 45 H 4.100907 8.245316 9.945340 5.638850 7.038490 46 H 2.460985 6.382492 8.544515 5.654582 5.007837 47 H 5.844810 9.812810 11.704350 3.497457 8.886342 48 H 4.853801 8.323775 10.556301 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561602 3.647799 1.396624 3.591133 4.895286 18 C 3.667849 4.464953 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652780 6.155470 21 C 4.798617 2.532094 3.406105 5.983027 5.409965 22 C 3.907409 4.485057 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164428 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504781 6.180375 26 C 6.160012 6.687510 8.310154 6.611644 4.721868 27 C 5.226982 6.045389 7.131857 5.283639 4.131721 28 C 7.355650 7.865351 9.434778 7.671967 5.972251 29 C 6.590683 7.325261 8.410629 6.556543 5.515956 30 C 7.549288 8.154105 9.488078 7.656163 6.312958 31 C 8.920727 9.492054 10.793568 8.952338 7.719233 32 H 1.095866 2.801214 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186444 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131657 3.593827 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718232 3.426277 5.354347 7.007166 42 H 4.941338 2.866132 3.708856 6.203397 5.552119 43 H 4.942723 5.336839 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813004 7.234621 7.034388 45 H 6.337562 6.752520 8.532618 6.954120 4.842866 46 H 4.582060 5.547084 6.332713 4.472203 3.733281 47 H 8.292691 8.715491 10.397217 8.667812 6.866085 48 H 7.060795 7.836951 8.700505 6.854959 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402027 4.127222 6.924781 4.114056 4.741387 22 C 6.649341 7.239750 1.376702 8.010680 8.519336 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147618 25 C 4.567085 4.128330 7.414528 5.156522 4.759797 26 C 9.123889 9.107476 2.503364 10.490132 10.477716 27 C 8.196402 7.623427 2.482276 9.482937 8.981702 28 C 10.335980 10.121268 3.772449 11.691444 11.500163 29 C 9.523745 8.803015 3.759300 10.792926 10.149086 30 C 10.524711 9.993340 4.270606 11.838310 11.359631 31 C 11.873837 11.218354 5.693958 13.172005 12.572906 32 H 2.772115 3.860977 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699409 5.457706 5.719024 34 H 2.952269 4.199400 4.726597 4.237201 5.201661 35 H 4.538169 3.777496 4.084395 5.554496 4.933055 36 H 3.348055 2.966873 5.334115 4.131625 3.813349 37 H 4.555459 4.597587 4.284934 5.519838 5.550932 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148385 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307957 4.620657 7.161730 3.951051 5.121205 43 H 7.562485 8.271602 2.221458 8.915673 9.539874 44 H 5.448412 4.657967 8.147848 5.913277 5.173160 45 H 9.206909 9.459473 2.733620 10.582632 10.810522 46 H 7.469889 6.706739 2.674711 8.704231 8.043520 47 H 11.248029 11.131847 4.647537 12.615372 12.512411 48 H 9.895484 8.926661 4.628922 11.105407 10.232208 21 22 23 24 25 21 C 0.000000 22 C 6.830585 0.000000 23 C 4.712877 8.830675 0.000000 24 C 8.028240 2.531823 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241809 0.000000 26 C 8.987381 3.009908 11.079730 1.404592 9.261163 27 C 8.382005 3.777855 9.803215 1.404061 8.287383 28 C 10.112863 4.392608 12.197013 2.426395 10.192227 29 C 9.577008 4.954259 11.044810 2.426736 9.312307 30 C 10.389573 5.209923 12.190055 2.806827 10.223142 31 C 11.663336 6.608854 13.463952 4.230191 11.362458 32 H 4.769403 4.220707 4.865101 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772142 3.893295 34 H 2.650069 4.434960 5.188847 6.037255 4.135309 35 H 6.311273 4.899289 5.688988 4.866671 6.504414 36 H 5.949609 5.809703 4.298700 6.363654 6.447135 37 H 6.865302 4.714257 5.933463 5.295564 7.529806 38 H 3.740004 5.586804 5.063545 5.680810 3.226426 39 H 4.611272 7.203513 3.373359 7.386066 4.187786 40 H 4.581692 8.530116 2.162898 10.014566 5.867301 41 H 5.565445 9.384184 2.144949 9.807394 5.254254 42 H 1.081384 6.873340 4.810262 8.373899 3.149074 43 H 7.545069 1.080708 9.798831 2.938033 8.440603 44 H 3.132561 8.506067 5.763923 8.849472 1.081012 45 H 8.994416 2.702631 11.292886 2.164335 9.474913 46 H 7.864001 4.051315 8.925876 2.148174 7.685908 47 H 10.907804 5.048990 13.172307 3.409716 11.036820 48 H 10.013958 5.899611 11.226276 3.410420 9.559592 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413504 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747126 5.236433 6.894891 6.474091 7.219178 34 H 6.980384 6.633228 8.245189 7.952943 8.684993 35 H 6.244669 4.596285 7.172963 5.787403 6.985018 36 H 7.692286 6.284695 8.739567 7.524160 8.673879 37 H 6.527694 5.374735 7.590539 6.620420 7.638533 38 H 6.927973 5.495558 7.831685 6.592102 7.692071 39 H 8.742164 7.056902 9.650062 8.146685 9.392402 40 H 11.161030 10.312165 12.409029 11.648303 12.641436 41 H 11.164567 9.507682 12.113041 10.597534 11.862563 42 H 9.276320 8.867381 10.476942 10.115796 10.868920 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868006 8.764097 10.700654 9.687236 10.624397 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399681 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545543 3.311540 0.000000 34 H 10.061050 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287396 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513134 1.773178 37 H 8.929386 2.486993 4.911974 4.842244 1.770632 38 H 8.879206 4.030806 2.561802 3.493656 3.465203 39 H 10.550871 4.311733 4.500791 4.652723 3.455631 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013054 5.810681 6.567383 6.204399 5.485201 42 H 12.186647 4.674164 3.656044 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189839 5.964425 44 H 11.681132 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822082 6.887203 6.744228 46 H 4.593753 5.574948 4.866234 6.221982 3.671388 47 H 2.674453 8.946576 7.720602 9.031732 8.214099 48 H 2.673213 8.048942 7.045419 8.554819 5.969102 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968908 4.805213 0.000000 39 H 3.118971 4.648927 2.380628 0.000000 40 H 4.945170 6.183514 5.997524 4.953115 0.000000 41 H 4.480425 6.246388 4.717389 2.499241 4.300345 42 H 6.157391 6.977089 4.550428 5.269241 4.181146 43 H 6.856023 5.696150 6.559568 8.254971 9.369475 44 H 7.139971 8.291925 3.748340 4.556131 6.652792 45 H 8.034674 6.818796 7.355956 9.205183 11.167685 46 H 5.409671 4.672189 4.714339 6.089526 9.581556 47 H 9.744999 8.545772 8.813010 10.686483 13.296458 48 H 7.740520 6.970331 6.780024 8.170735 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034538 0.000000 43 H 10.423528 7.522344 0.000000 44 H 5.465279 4.165525 9.284436 0.000000 45 H 11.571785 9.171214 2.215395 10.155157 0.000000 46 H 8.520334 8.398048 4.799521 8.139408 4.297821 47 H 13.148049 11.231539 4.669563 11.549700 2.454430 48 H 10.575618 10.628691 6.335642 9.836929 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305830 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): 0.2935749 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094591773 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1353 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1460 486. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000295 -0.000004155 -0.000002026 2 9 -0.000000183 -0.000003028 -0.000002004 3 9 0.000000291 0.000001974 -0.000002443 4 8 0.000000154 0.000001852 0.000000700 5 7 -0.000000279 -0.000001620 0.000003082 6 7 0.000000025 -0.000000251 -0.000001207 7 7 -0.000000138 0.000000223 0.000004332 8 7 -0.000000309 -0.000001692 0.000005078 9 7 0.000000222 0.000003314 0.000002425 10 6 0.000000008 0.000000050 -0.000000281 11 6 0.000000043 -0.000000486 -0.000002350 12 6 -0.000000210 -0.000001907 0.000001285 13 6 0.000000093 0.000000583 -0.000000911 14 6 0.000000291 0.000001477 -0.000003807 15 6 -0.000000053 -0.000001373 -0.000001883 16 6 0.000000009 -0.000000973 -0.000001708 17 6 0.000000224 0.000002618 -0.000000618 18 6 -0.000000109 -0.000001530 -0.000000866 19 6 -0.000000014 -0.000000567 -0.000002300 20 6 0.000000360 0.000003125 -0.000001084 21 6 -0.000000428 -0.000002539 0.000003482 22 6 -0.000000293 -0.000003667 -0.000001215 23 6 0.000000215 0.000001524 -0.000001973 24 6 -0.000000058 -0.000000509 -0.000000180 25 6 -0.000000238 0.000000045 0.000005545 26 6 -0.000000188 -0.000001744 0.000000274 27 6 0.000000167 0.000001738 0.000000141 28 6 -0.000000082 -0.000000771 0.000000939 29 6 0.000000169 0.000002718 0.000000789 30 6 0.000000099 0.000001480 0.000001187 31 6 0.000000161 0.000002488 0.000001879 32 1 -0.000000036 -0.000001748 -0.000003197 33 1 -0.000000257 -0.000001978 0.000001971 34 1 -0.000000339 -0.000003394 0.000000510 35 1 0.000000372 0.000002744 -0.000002994 36 1 0.000000363 0.000002107 -0.000004212 37 1 0.000000307 0.000001061 -0.000005303 38 1 0.000000096 0.000001932 0.000002171 39 1 0.000000344 0.000003846 0.000000065 40 1 -0.000000061 -0.000001819 -0.000002898 41 1 0.000000482 0.000004735 -0.000000869 42 1 -0.000000464 -0.000004050 0.000002612 43 1 -0.000000427 -0.000004989 -0.000001059 44 1 -0.000000152 0.000001221 0.000006777 45 1 -0.000000324 -0.000003465 0.000000070 46 1 0.000000274 0.000002674 -0.000000175 47 1 -0.000000202 -0.000001721 0.000001242 48 1 0.000000372 0.000004443 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000011 Search for a local minimum. Step number 80 out of a maximum of 270 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 18 19 80 Trust test= 0.00D+00 RLast= 4.15D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00209 0.00337 0.00517 0.00541 Eigenvalues --- 0.00757 0.00993 0.01409 0.01462 0.01545 Eigenvalues --- 0.01642 0.01810 0.01905 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02138 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02270 0.02319 Eigenvalues --- 0.02405 0.02466 0.02839 0.03343 0.03889 Eigenvalues --- 0.04678 0.04955 0.05220 0.05439 0.05628 Eigenvalues --- 0.05672 0.05882 0.06521 0.06863 0.07023 Eigenvalues --- 0.07754 0.07859 0.08436 0.09243 0.12785 Eigenvalues --- 0.14466 0.15356 0.15807 0.15977 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16009 0.16028 Eigenvalues --- 0.16043 0.16051 0.16188 0.16304 0.17095 Eigenvalues --- 0.17952 0.19047 0.19441 0.20971 0.22028 Eigenvalues --- 0.22454 0.22876 0.23229 0.23486 0.23809 Eigenvalues --- 0.24133 0.24392 0.24877 0.24923 0.24980 Eigenvalues --- 0.25283 0.25515 0.26048 0.26662 0.27432 Eigenvalues --- 0.27588 0.29143 0.29580 0.30519 0.30943 Eigenvalues --- 0.31926 0.32747 0.33234 0.33662 0.34465 Eigenvalues --- 0.34482 0.34558 0.34598 0.34911 0.35289 Eigenvalues --- 0.35362 0.35386 0.35417 0.35540 0.35571 Eigenvalues --- 0.35656 0.35820 0.35873 0.36045 0.36338 Eigenvalues --- 0.37047 0.39892 0.41531 0.42419 0.42538 Eigenvalues --- 0.42777 0.43267 0.44986 0.45246 0.46152 Eigenvalues --- 0.46356 0.46693 0.46964 0.47144 0.47523 Eigenvalues --- 0.47929 0.48441 0.48919 0.50667 0.51391 Eigenvalues --- 0.52274 0.52942 0.54611 0.55282 0.60022 Eigenvalues --- 0.63281 0.65938 1.22056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.15566399D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41300883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 0.00000 0.00000 0.00000 0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 0.00000 0.00000 0.00000 0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 -0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 -0.00000 0.00000 -0.00000 -0.00000 2.88158 R20 2.83734 -0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62888 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 -0.00000 0.00000 -0.00000 -0.00000 1.91214 A5 2.26730 0.00000 0.00000 -0.00000 -0.00000 2.26730 A6 1.95070 0.00000 0.00000 0.00000 0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 -0.00000 -0.00000 1.87855 A21 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A22 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A23 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A24 1.89802 0.00000 0.00000 0.00000 0.00000 1.89802 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89962 -0.00000 0.00000 0.00000 0.00000 1.89962 A27 2.14032 -0.00000 0.00000 -0.00000 -0.00000 2.14032 A28 2.11313 0.00000 0.00000 0.00000 0.00000 2.11313 A29 2.02969 -0.00000 0.00000 0.00000 0.00000 2.02969 A30 1.92656 0.00000 0.00000 0.00000 0.00000 1.92656 A31 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A32 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A33 1.89482 0.00000 0.00000 0.00000 0.00000 1.89482 A34 1.89187 0.00000 0.00000 0.00000 0.00000 1.89187 A35 1.88993 0.00000 0.00000 0.00000 0.00000 1.88993 A36 1.98691 -0.00000 0.00000 -0.00000 -0.00000 1.98691 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18480 0.00000 0.00000 0.00000 0.00000 2.18480 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 -0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 0.00000 0.00000 0.00000 0.00000 2.08204 A47 2.19995 -0.00000 0.00000 -0.00000 -0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 -0.00000 -0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 -0.00000 -0.00000 2.12210 A53 2.09485 -0.00000 0.00000 0.00000 0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 -0.00000 0.00000 -0.00000 -0.00000 2.13637 A56 2.21551 0.00000 0.00000 0.00000 0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 0.00000 0.00000 0.00000 0.00000 2.25105 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 -0.00000 0.00000 -0.00000 -0.00000 2.13112 A63 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A64 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 0.00000 0.00000 2.01545 A67 2.11546 -0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 0.00000 0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 -0.00000 0.00000 -0.00000 -0.00000 2.10065 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A83 2.09772 -0.00000 0.00000 -0.00000 -0.00000 2.09772 A84 3.14216 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 0.00000 0.00000 0.00000 0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 0.00000 0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04825 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0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.551136D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761842 -1.456145 2.590350 2 9 0 -3.561514 -1.046527 1.719353 3 9 0 -6.948026 -0.992603 -1.521163 4 8 0 -0.807829 0.398001 -1.195071 5 7 0 -2.256603 1.996816 0.866779 6 7 0 1.600753 -1.023363 0.196153 7 7 0 -2.030566 2.790642 -0.215520 8 7 0 -3.938104 3.410171 0.846234 9 7 0 8.794185 0.587671 -1.735462 10 6 0 -1.523821 -0.145863 -0.106065 11 6 0 -0.842258 -1.501089 0.250382 12 6 0 -1.427888 0.829456 1.089619 13 6 0 -2.985941 -0.386800 -0.484943 14 6 0 -0.760025 -2.410833 -0.970606 15 6 0 0.517308 -1.309251 0.857957 16 6 0 -3.939311 -0.823865 0.435118 17 6 0 -3.439445 -0.163465 -1.786870 18 6 0 2.690139 -0.895107 1.030172 19 6 0 -5.271900 -1.034651 0.121894 20 6 0 -4.766165 -0.362330 -2.155026 21 6 0 -3.399738 2.371830 1.469607 22 6 0 2.418073 -1.093438 2.365070 23 6 0 -5.660648 -0.795961 -1.188319 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068350 3.618018 -0.172630 26 6 0 5.138295 -0.426759 1.262581 27 6 0 4.131803 -0.414486 -0.932556 28 6 0 6.369616 -0.127897 0.707347 29 6 0 5.358775 -0.115624 -1.500268 30 6 0 6.490894 0.030170 -0.683362 31 6 0 7.755398 0.336501 -1.260558 32 1 0 -1.480977 -1.970046 1.007377 33 1 0 -0.387934 1.150009 1.199249 34 1 0 -1.754781 0.369081 2.022757 35 1 0 -0.119991 -1.965656 -1.733772 36 1 0 -1.752111 -2.572892 -1.399692 37 1 0 -0.343198 -3.381904 -0.694755 38 1 0 -1.067579 1.334179 -1.263877 39 1 0 -2.718146 0.170981 -2.524827 40 1 0 -5.976010 -1.369681 0.873117 41 1 0 -5.106337 -0.186784 -3.168837 42 1 0 -3.783288 1.870613 2.347709 43 1 0 3.092246 -1.057009 3.208927 44 1 0 -3.189115 4.403491 -0.905457 45 1 0 5.064229 -0.544434 2.339142 46 1 0 3.253510 -0.527644 -1.558585 47 1 0 7.242973 -0.014843 1.340725 48 1 0 5.450789 0.006653 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429202 0.000000 3 F 8.749942 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899454 3.419300 6.053788 2.984356 0.000000 6 N 2.573568 5.382348 8.719618 3.123627 4.944736 7 N 5.805656 4.561951 6.340273 2.859953 1.361111 8 N 6.986592 4.557007 5.835119 4.799865 2.196688 9 N 9.349244 12.933276 15.822781 9.619079 11.440160 10 C 3.769847 2.880197 5.669345 1.412221 2.464643 11 C 2.837359 3.123916 6.377879 2.386852 3.823042 12 C 3.503011 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835615 14 C 3.988473 4.116497 6.372272 2.818195 5.004308 15 C 1.755723 4.177058 7.841664 2.980876 4.315638 16 C 5.210149 1.357044 3.592753 3.735861 3.312715 17 C 6.203377 3.617775 3.614998 2.755154 3.620467 18 C 2.543079 6.291348 9.970609 4.342765 5.732379 19 C 6.532762 2.340393 2.347510 4.869786 4.340123 20 C 7.367082 4.114623 2.357868 4.143434 4.582007 21 C 5.764392 3.431284 5.731882 4.208860 1.345658 22 C 1.710383 6.014533 10.140848 5.030451 5.800616 23 C 7.480813 3.594956 1.344171 4.997544 4.859070 24 C 3.975608 7.679157 11.131250 5.174392 6.776107 25 C 6.931923 5.057745 6.174807 4.064953 2.089881 26 C 4.687851 8.733809 12.415658 6.486654 7.791976 27 C 4.985235 8.162060 11.110504 5.012885 7.061424 28 C 6.062761 10.024738 13.530467 7.443888 8.885464 29 C 6.297773 9.529118 12.338026 6.195479 8.249806 30 C 6.763753 10.391497 13.503797 7.325879 9.098864 31 C 8.182476 11.784105 14.765674 8.563699 10.369300 32 H 2.792872 2.385043 6.102257 3.303264 4.044423 33 H 3.170046 3.894468 7.417967 2.544522 2.078350 34 H 3.160222 2.315228 6.432989 3.354396 2.058551 35 H 4.442439 4.961144 6.900297 2.519959 5.198957 36 H 4.846393 3.915632 5.432275 3.124059 5.125782 37 H 3.965044 4.651823 7.072162 3.841079 5.918626 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879392 40 H 6.953777 2.578825 2.611433 5.840565 5.016705 41 H 8.319558 5.198080 2.599229 4.766015 5.401415 42 H 5.637766 2.992277 5.760360 4.855227 2.130692 43 H 2.443917 6.818465 11.098872 6.059937 6.589513 44 H 7.884546 6.060610 6.605023 4.668870 3.130892 45 H 4.405094 8.662544 12.625256 6.918086 7.887990 46 H 4.927899 7.580149 10.212195 4.181320 6.528142 47 H 6.756032 10.860233 14.509682 8.450805 9.721797 48 H 7.127419 10.038259 12.483522 6.420737 8.672139 6 7 8 9 10 6 N 0.000000 7 N 5.282289 0.000000 8 N 7.124448 2.269325 0.000000 9 N 7.620501 11.150719 13.294467 0.000000 10 C 3.259495 2.981917 4.402386 10.471593 0.000000 11 C 2.489873 4.477509 5.836075 10.058207 1.558275 12 C 3.661132 2.431636 3.608394 10.608031 1.545998 13 C 4.680477 3.328884 4.134687 11.886327 1.529507 14 C 2.976520 5.407381 6.876422 10.042856 2.541831 15 C 1.301372 4.945010 6.490282 8.878673 2.539491 16 C 5.548803 4.138997 4.253948 12.994067 2.566546 17 C 5.484104 3.630541 4.466852 12.256776 2.548535 18 C 1.377969 6.117315 7.905874 6.863435 4.428302 19 C 6.873063 5.025232 4.696820 14.280632 3.858757 20 C 6.819285 4.602871 4.891320 13.600060 3.841601 21 C 6.176887 2.211264 1.325361 12.733713 3.512917 22 C 2.318863 6.444836 7.936646 7.765004 4.747941 23 C 7.395703 5.194955 4.979770 14.531208 4.325187 24 C 2.452673 6.938035 8.890090 5.399677 5.567372 25 C 6.593856 1.327926 1.355638 12.342820 4.069004 26 C 3.742647 7.995562 9.862879 4.835583 6.807047 27 C 2.837416 6.982963 9.105794 4.835988 5.722005 28 C 4.879060 8.940503 10.898912 3.515379 7.935257 29 C 4.221915 8.043588 10.216127 3.514539 7.022453 30 C 5.079070 8.969635 11.069239 2.592850 8.037407 31 C 6.469227 10.142978 12.272897 1.169486 9.363197 32 H 3.324357 4.945874 5.916940 10.938191 2.137576 33 H 3.112013 2.718728 4.223346 9.656090 2.161797 34 H 4.066324 3.309063 3.924198 11.200566 2.202360 35 H 2.751997 5.345816 7.080531 9.272649 2.816348 36 H 4.023613 5.499754 6.754242 11.014820 2.759721 37 H 3.183611 6.416946 7.837747 10.016604 3.494623 38 H 3.848336 2.036585 4.123375 9.901215 1.933704 39 H 5.242430 3.559253 4.831635 11.546882 2.716102 40 H 7.614825 5.836090 5.196226 15.125957 4.720012 41 H 7.550369 5.200722 5.515763 13.995673 4.713456 42 H 6.480138 3.238615 2.156069 13.285747 3.897739 43 H 3.361917 7.264603 8.658166 7.724251 5.755643 44 H 7.321689 2.102269 2.148509 12.603527 4.910076 45 H 4.100907 8.245310 9.945334 5.638850 7.038487 46 H 2.460985 6.382499 8.544521 5.654582 5.007840 47 H 5.844810 9.812806 11.704346 3.497457 8.886340 48 H 4.853801 8.323781 10.556307 3.495656 7.400059 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897440 3.047504 0.000000 15 C 1.501455 2.900262 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821307 4.502871 17 C 3.561603 3.647799 1.396624 3.591134 4.895286 18 C 3.667849 4.464952 5.896764 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841947 5.842270 20 C 4.741287 4.805431 2.441101 4.652781 6.155470 21 C 4.798616 2.532094 3.406103 5.983026 5.409965 22 C 3.907409 4.485055 6.150226 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164429 6.528235 24 C 4.932408 5.641171 7.049922 5.295417 3.580009 25 C 5.598185 3.472818 4.017822 6.504781 6.180374 26 C 6.160012 6.687507 8.310153 6.611645 4.721868 27 C 5.226982 6.045391 7.131859 5.283638 4.131721 28 C 7.355650 7.865350 9.434777 7.671968 5.972251 29 C 6.590683 7.325263 8.410630 6.556542 5.515956 30 C 7.549288 8.154105 9.488078 7.656163 6.312958 31 C 8.920727 9.492054 10.793568 8.952338 7.719233 32 H 1.095866 2.801213 2.645487 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055478 35 H 2.162027 4.182676 3.502289 1.090985 2.748468 36 H 2.167797 4.228211 2.671723 1.092983 3.441516 37 H 2.163287 4.700649 3.999845 1.092162 2.728970 38 H 3.222188 2.433826 2.692326 3.769047 3.741894 39 H 3.743869 3.893914 2.131657 3.593828 4.909426 40 H 5.173053 5.056530 3.427958 5.629371 6.493617 41 H 5.621461 5.718231 3.426277 5.354348 7.007166 42 H 4.941337 2.866131 3.708854 6.203396 5.552119 43 H 4.942723 5.336837 7.144103 5.843058 3.495853 44 H 6.458155 4.456004 4.813003 7.234620 7.034388 45 H 6.337562 6.752516 8.532616 6.954122 4.842866 46 H 4.582060 5.547089 6.332716 4.472201 3.733281 47 H 8.292691 8.715488 10.397215 8.667814 6.866085 48 H 7.060795 7.836954 8.700507 6.854957 6.152362 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656484 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402026 4.127220 6.924780 4.114054 4.741385 22 C 6.649340 7.239750 1.376702 8.010680 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779517 1.463881 9.287582 9.147618 25 C 4.567084 4.128328 7.414528 5.156520 4.759794 26 C 9.123888 9.107475 2.503364 10.490131 10.477715 27 C 8.196403 7.623429 2.482276 9.482938 8.981703 28 C 10.335979 10.121267 3.772450 11.691443 11.500163 29 C 9.523746 8.803017 3.759300 10.792927 10.149088 30 C 10.524711 9.993340 4.270606 11.838310 11.359631 31 C 11.873837 11.218355 5.693958 13.172006 12.572907 32 H 2.772115 3.860978 4.307461 4.003766 4.835081 33 H 4.134290 4.466972 3.699408 5.457706 5.719024 34 H 2.952269 4.199400 4.726596 4.237201 5.201660 35 H 4.538169 3.777497 4.084396 5.554496 4.933056 36 H 3.348055 2.966874 5.334115 4.131625 3.813350 37 H 4.555459 4.597588 4.284935 5.519839 5.550933 38 H 3.973737 2.853455 4.934858 5.020760 4.165552 39 H 3.352944 1.084761 6.559276 3.870444 2.148385 40 H 2.153579 3.868418 8.680555 1.082753 3.412937 41 H 3.841394 2.165388 8.883605 3.402234 1.083672 42 H 3.307955 4.620654 7.161729 3.951048 5.121202 43 H 7.562485 8.271602 2.221458 8.915672 9.539874 44 H 5.448411 4.657965 8.147848 5.913275 5.173157 45 H 9.206907 9.459471 2.733620 10.582630 10.810521 46 H 7.469891 6.706742 2.674711 8.704233 8.043522 47 H 11.248027 11.131846 4.647537 12.615371 12.512410 48 H 9.895485 8.926663 4.628922 11.105408 10.232210 21 22 23 24 25 21 C 0.000000 22 C 6.830583 0.000000 23 C 4.712875 8.830675 0.000000 24 C 8.028240 2.531823 9.800388 0.000000 25 C 2.088000 7.664110 5.218701 8.241809 0.000000 26 C 8.987378 3.009908 11.079729 1.404592 9.261160 27 C 8.382008 3.777855 9.803216 1.404061 8.287387 28 C 10.112861 4.392608 12.197012 2.426395 10.192224 29 C 9.577011 4.954259 11.044812 2.426736 9.312311 30 C 10.389574 5.209923 12.190055 2.806827 10.223142 31 C 11.663337 6.608854 13.463952 4.230191 11.362459 32 H 4.769402 4.220707 4.865102 5.680621 5.927784 33 H 3.261427 3.777019 6.106455 4.772142 3.893295 34 H 2.650069 4.434958 5.188847 6.037254 4.135309 35 H 6.311273 4.899290 5.688988 4.866671 6.504413 36 H 5.949608 5.809704 4.298701 6.363654 6.447134 37 H 6.865301 4.714258 5.933464 5.295565 7.529806 38 H 3.740003 5.586803 5.063545 5.680809 3.226426 39 H 4.611270 7.203512 3.373359 7.386067 4.187784 40 H 4.581690 8.530116 2.162898 10.014566 5.867300 41 H 5.565442 9.384184 2.144949 9.807394 5.254251 42 H 1.081384 6.873339 4.810259 8.373899 3.149074 43 H 7.545067 1.080708 9.798830 2.938033 8.440601 44 H 3.132561 8.506065 5.763921 8.849472 1.081012 45 H 8.994411 2.702631 11.292885 2.164335 9.474906 46 H 7.864007 4.051314 8.925878 2.148174 7.685916 47 H 10.907801 5.048990 13.172306 3.409716 11.036816 48 H 10.013963 5.899611 11.226277 3.410420 9.559599 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789042 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801590 6.138926 8.069407 7.517271 8.391077 33 H 5.747123 5.236436 6.894889 6.474093 7.219179 34 H 6.980381 6.633229 8.245187 7.952944 8.684992 35 H 6.244670 4.596284 7.172964 5.787402 6.985018 36 H 7.692287 6.284694 8.739568 7.524160 8.673879 37 H 6.527695 5.374733 7.590541 6.620418 7.638533 38 H 6.927970 5.495560 7.831683 6.592104 7.692071 39 H 8.742163 7.056904 9.650061 8.146687 9.392402 40 H 11.161029 10.312165 12.409029 11.648304 12.641436 41 H 11.164566 9.507683 12.113041 10.597535 11.862564 42 H 9.276318 8.867383 10.476941 10.115799 10.868921 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868002 8.764102 10.700652 9.687240 10.624398 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545544 3.311540 0.000000 34 H 10.061050 2.564660 1.776593 0.000000 35 H 8.218614 3.060424 4.287397 4.715405 0.000000 36 H 9.943674 2.496181 4.740830 4.513134 1.773178 37 H 8.929386 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493655 3.465204 39 H 10.550872 4.311733 4.500791 4.652723 3.455632 40 H 14.000543 4.536937 6.138550 4.707838 6.437703 41 H 13.013055 5.810682 6.567382 6.204398 5.485202 42 H 12.186648 4.674163 3.656044 2.544609 6.692921 43 H 6.607810 5.157017 4.584909 5.189837 5.964425 44 H 11.681134 6.870127 4.781375 5.187313 7.118402 45 H 4.579987 6.829765 5.822077 6.887199 6.744230 46 H 4.593753 5.574948 4.866239 6.221986 3.671386 47 H 2.674453 8.946577 7.720598 9.031730 8.214100 48 H 2.673213 8.048942 7.045423 8.554821 5.969100 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118973 4.648928 2.380628 0.000000 40 H 4.945171 6.183514 5.997525 4.953115 0.000000 41 H 4.480426 6.246389 4.717389 2.499240 4.300345 42 H 6.157389 6.977088 4.550428 5.269239 4.181143 43 H 6.856024 5.696151 6.559566 8.254970 9.369474 44 H 7.139970 8.291925 3.748340 4.556128 6.652790 45 H 8.034676 6.818800 7.355951 9.205182 11.167683 46 H 5.409669 4.672184 4.714345 6.089529 9.581558 47 H 9.745000 8.545774 8.813007 10.686482 13.296457 48 H 7.740519 6.970328 6.780028 8.170737 12.014618 41 42 43 44 45 41 H 0.000000 42 H 6.034535 0.000000 43 H 10.423527 7.522343 0.000000 44 H 5.465276 4.165525 9.284434 0.000000 45 H 11.571783 9.171210 2.215395 10.155150 0.000000 46 H 8.520337 8.398053 4.799521 8.139416 4.297821 47 H 13.148048 11.231536 4.669563 11.549696 2.454430 48 H 10.575620 10.628696 6.335642 9.836937 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935750 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9095770600 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2348 2241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1418 758. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000301 -0.000004134 -0.000002087 2 9 -0.000000213 -0.000003019 -0.000002025 3 9 0.000000214 0.000001959 -0.000002460 4 8 0.000000104 0.000001842 0.000000719 5 7 -0.000000328 -0.000001477 0.000003047 6 7 -0.000000048 -0.000000261 -0.000001227 7 7 -0.000000198 0.000000070 0.000004497 8 7 -0.000000445 -0.000001599 0.000005122 9 7 0.000000214 0.000003316 0.000002433 10 6 -0.000000027 0.000000035 -0.000000268 11 6 0.000000078 -0.000000490 -0.000002335 12 6 -0.000000243 -0.000001802 0.000001313 13 6 0.000000039 0.000000543 -0.000000990 14 6 0.000000281 0.000001495 -0.000003800 15 6 -0.000000087 -0.000001385 -0.000001851 16 6 0.000000123 -0.000000947 -0.000001790 17 6 0.000000300 0.000002600 -0.000000476 18 6 -0.000000053 -0.000001497 -0.000000835 19 6 0.000000003 -0.000000586 -0.000002200 20 6 0.000000408 0.000003145 -0.000001118 21 6 -0.000000199 -0.000002743 0.000003446 22 6 -0.000000310 -0.000003694 -0.000001186 23 6 0.000000239 0.000001540 -0.000002005 24 6 -0.000000049 -0.000000508 -0.000000222 25 6 -0.000000143 0.000000089 0.000005446 26 6 -0.000000189 -0.000001738 0.000000288 27 6 0.000000202 0.000001733 0.000000126 28 6 -0.000000072 -0.000000752 0.000000897 29 6 0.000000205 0.000002708 0.000000829 30 6 0.000000081 0.000001480 0.000001149 31 6 0.000000130 0.000002477 0.000001894 32 1 -0.000000015 -0.000001745 -0.000003223 33 1 -0.000000290 -0.000001992 0.000001977 34 1 -0.000000324 -0.000003379 0.000000487 35 1 0.000000367 0.000002738 -0.000002994 36 1 0.000000371 0.000002105 -0.000004215 37 1 0.000000308 0.000001058 -0.000005309 38 1 0.000000115 0.000001906 0.000002148 39 1 0.000000328 0.000003841 0.000000063 40 1 -0.000000071 -0.000001821 -0.000002897 41 1 0.000000463 0.000004732 -0.000000875 42 1 -0.000000489 -0.000004024 0.000002617 43 1 -0.000000407 -0.000004994 -0.000001049 44 1 -0.000000170 0.000001248 0.000006767 45 1 -0.000000325 -0.000003476 0.000000079 46 1 0.000000256 0.000002682 -0.000000174 47 1 -0.000000204 -0.000001729 0.000001244 48 1 0.000000375 0.000004452 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000002032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000024 Search for a local minimum. Step number 81 out of a maximum of 270 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 18 19 81 Trust test= 0.00D+00 RLast= 8.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00209 0.00336 0.00516 0.00541 Eigenvalues --- 0.00758 0.00993 0.01410 0.01462 0.01545 Eigenvalues --- 0.01642 0.01810 0.01906 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02128 0.02137 0.02172 Eigenvalues --- 0.02173 0.02196 0.02208 0.02212 0.02228 Eigenvalues --- 0.02235 0.02257 0.02259 0.02270 0.02318 Eigenvalues --- 0.02406 0.02466 0.02841 0.03336 0.03888 Eigenvalues --- 0.04688 0.04956 0.05223 0.05437 0.05628 Eigenvalues --- 0.05672 0.05884 0.06517 0.06863 0.07025 Eigenvalues --- 0.07757 0.07857 0.08437 0.09245 0.12790 Eigenvalues --- 0.14468 0.15356 0.15825 0.15976 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16009 0.16031 Eigenvalues --- 0.16043 0.16052 0.16189 0.16298 0.17091 Eigenvalues --- 0.17953 0.19048 0.19444 0.20979 0.22029 Eigenvalues --- 0.22453 0.22880 0.23223 0.23480 0.23800 Eigenvalues --- 0.24137 0.24392 0.24879 0.24930 0.24986 Eigenvalues --- 0.25286 0.25514 0.26048 0.26667 0.27432 Eigenvalues --- 0.27583 0.29123 0.29587 0.30515 0.30957 Eigenvalues --- 0.31941 0.32747 0.33236 0.33658 0.34465 Eigenvalues --- 0.34487 0.34557 0.34596 0.34911 0.35289 Eigenvalues --- 0.35361 0.35387 0.35417 0.35540 0.35571 Eigenvalues --- 0.35657 0.35817 0.35870 0.36041 0.36341 Eigenvalues --- 0.37048 0.39911 0.41534 0.42387 0.42542 Eigenvalues --- 0.42842 0.43285 0.44967 0.45247 0.46167 Eigenvalues --- 0.46441 0.46687 0.46982 0.47150 0.47505 Eigenvalues --- 0.47911 0.48449 0.48922 0.50639 0.51368 Eigenvalues --- 0.52265 0.52942 0.54645 0.55304 0.60026 Eigenvalues --- 0.63277 0.66057 1.22049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.89363606D-13. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41610821D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 0.00000 0.00000 0.00000 0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 -0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 0.00000 0.00000 0.00000 0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62888 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 0.00000 0.00000 0.00000 0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 -0.00000 -0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 -0.00000 0.00000 -0.00000 -0.00000 2.65255 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68977 -0.00000 0.00000 -0.00000 -0.00000 2.68977 A1 1.55796 0.00000 0.00000 0.00000 0.00000 1.55796 A2 1.86443 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.596530D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456144 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521167 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030567 2.790642 -0.215520 8 7 0 -3.938104 3.410173 0.846233 9 7 0 8.794185 0.587670 -1.735464 10 6 0 -1.523822 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362333 -2.155028 21 6 0 -3.399739 2.371833 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068351 3.618019 -0.172631 26 6 0 5.138297 -0.426766 1.262580 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127904 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030170 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965656 -1.733769 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873116 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870616 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189116 4.403491 -0.905458 45 1 0 5.064233 -0.544446 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242976 -0.014855 1.340723 48 1 0 5.450786 0.006663 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799867 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440162 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372270 2.818194 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731885 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174391 6.776109 25 C 6.931925 5.057745 6.174810 4.064954 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791981 27 C 4.985235 8.162060 11.110502 5.012883 7.061423 28 C 6.062761 10.024740 13.530468 7.443890 8.885469 29 C 6.297773 9.529118 12.338023 6.195477 8.249804 30 C 6.763753 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784106 14.765672 8.563698 10.369301 32 H 2.792872 2.385044 6.102258 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198958 36 H 4.846392 3.915631 5.432273 3.124059 5.125782 37 H 3.965043 4.651824 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766014 5.401417 42 H 5.637768 2.992279 5.760365 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589516 44 H 7.884547 6.060611 6.605025 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887998 46 H 4.927899 7.580148 10.212191 4.181315 6.528136 47 H 6.756032 10.860236 14.509683 8.450808 9.721804 48 H 7.127419 10.038259 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150720 13.294468 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253951 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117316 7.905876 6.863435 4.428303 19 C 6.873063 5.025232 4.696824 14.280631 3.858757 20 C 6.819284 4.602872 4.891325 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733715 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747942 23 C 7.395702 5.194955 4.979774 14.531207 4.325187 24 C 2.452673 6.938037 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342820 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807049 27 C 2.837416 6.982960 9.105792 4.835988 5.722003 28 C 4.879060 8.940508 10.898918 3.515379 7.935259 29 C 4.221915 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969636 11.069241 2.592850 8.037408 31 C 6.469227 10.142980 12.272899 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066326 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499754 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016603 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242428 3.559254 4.831638 11.546880 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200723 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285748 3.897741 43 H 3.361917 7.264605 8.658168 7.724251 5.755645 44 H 7.321689 2.102269 2.148509 12.603527 4.910077 45 H 4.100908 8.245319 9.945343 5.638850 7.038491 46 H 2.460985 6.382493 8.544515 5.654582 5.007837 47 H 5.844810 9.812813 11.704353 3.497457 8.886343 48 H 4.853801 8.323776 10.556302 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591132 4.895285 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406105 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687512 8.310155 6.611644 4.721868 27 C 5.226982 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590683 7.325263 8.410629 6.556542 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354346 7.007165 42 H 4.941338 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582060 5.547085 6.332712 4.472203 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060795 7.836952 8.700505 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924782 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567085 4.128331 7.414529 5.156522 4.759797 26 C 9.123890 9.107475 2.503364 10.490133 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777495 4.084395 5.554495 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597586 4.284934 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620658 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448412 4.657967 8.147849 5.913277 5.173160 45 H 9.206910 9.459473 2.733620 10.582633 10.810523 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131847 4.647537 12.615374 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712878 8.830676 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241810 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261165 27 C 8.382006 3.777855 9.803214 1.404061 8.287384 28 C 10.112866 4.392608 12.197013 2.426395 10.192230 29 C 9.577009 4.954259 11.044809 2.426735 9.312309 30 C 10.389576 5.209923 12.190054 2.806827 10.223144 31 C 11.663339 6.608854 13.463951 4.230191 11.362460 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650068 4.434961 5.188847 6.037257 4.135309 35 H 6.311274 4.899289 5.688986 4.866671 6.504414 36 H 5.949609 5.809703 4.298699 6.363654 6.447135 37 H 6.865302 4.714256 5.933462 5.295564 7.529807 38 H 3.740004 5.586804 5.063545 5.680810 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581693 8.530118 2.162898 10.014567 5.867301 41 H 5.565446 9.384183 2.144949 9.807393 5.254255 42 H 1.081384 6.873341 4.810264 8.373901 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763923 8.849474 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474916 46 H 7.864002 4.051315 8.925875 2.148174 7.685908 47 H 10.907808 5.048991 13.172307 3.409716 11.036823 48 H 10.013959 5.899611 11.226274 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747128 5.236435 6.894894 6.474093 7.219181 34 H 6.980387 6.633229 8.245192 7.952945 8.684995 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692285 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927974 5.495557 7.831686 6.592102 7.692071 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276323 8.867382 10.476945 10.115798 10.868922 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764098 10.700657 9.687237 10.624399 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138550 4.707838 6.437702 41 H 13.013052 5.810682 6.567383 6.204399 5.485200 42 H 12.186649 4.674164 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681135 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671388 47 H 2.674453 8.946576 7.720605 9.031736 8.214098 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118971 4.648927 2.380628 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139971 8.291925 3.748341 4.556131 6.652792 45 H 8.034674 6.818795 7.355956 9.205183 11.167686 46 H 5.409671 4.672188 4.714339 6.089524 9.581556 47 H 9.744998 8.545771 8.813011 10.686483 13.296459 48 H 7.740520 6.970330 6.780023 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465280 4.165525 9.284436 0.000000 45 H 11.571784 9.171218 2.215395 10.155160 0.000000 46 H 8.520331 8.398049 4.799521 8.139408 4.297821 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575615 10.628692 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094134323 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 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 -0.000000318 -0.000004156 -0.000002112 2 9 -0.000000224 -0.000003003 -0.000002139 3 9 0.000000196 0.000001961 -0.000002477 4 8 0.000000111 0.000001941 0.000000723 5 7 -0.000000275 -0.000001393 0.000002765 6 7 -0.000000152 -0.000000277 -0.000001226 7 7 -0.000000281 0.000000053 0.000004652 8 7 -0.000000632 -0.000001483 0.000005138 9 7 0.000000196 0.000003310 0.000002445 10 6 -0.000000077 0.000000031 -0.000000252 11 6 0.000000080 -0.000000447 -0.000002278 12 6 -0.000000271 -0.000001815 0.000001336 13 6 -0.000000035 0.000000518 -0.000000865 14 6 0.000000287 0.000001471 -0.000003805 15 6 -0.000000024 -0.000001387 -0.000001874 16 6 0.000000057 -0.000000943 -0.000001798 17 6 0.000000437 0.000002617 -0.000000409 18 6 -0.000000089 -0.000001531 -0.000000867 19 6 0.000000134 -0.000000561 -0.000002197 20 6 0.000000314 0.000003146 -0.000001213 21 6 -0.000000087 -0.000002897 0.000003584 22 6 -0.000000311 -0.000003679 -0.000001126 23 6 0.000000212 0.000001490 -0.000001843 24 6 -0.000000003 -0.000000503 -0.000000107 25 6 0.000000082 -0.000000014 0.000005332 26 6 -0.000000018 -0.000001712 0.000000274 27 6 0.000000136 0.000001742 0.000000023 28 6 -0.000000130 -0.000000762 0.000000772 29 6 0.000000383 0.000002752 0.000000852 30 6 0.000000161 0.000001486 0.000001247 31 6 -0.000000004 0.000002447 0.000001939 32 1 -0.000000007 -0.000001732 -0.000003237 33 1 -0.000000309 -0.000002004 0.000001967 34 1 -0.000000306 -0.000003379 0.000000473 35 1 0.000000367 0.000002735 -0.000002993 36 1 0.000000381 0.000002101 -0.000004211 37 1 0.000000307 0.000001063 -0.000005312 38 1 0.000000134 0.000001867 0.000002152 39 1 0.000000336 0.000003852 0.000000028 40 1 -0.000000061 -0.000001812 -0.000002928 41 1 0.000000452 0.000004739 -0.000000915 42 1 -0.000000526 -0.000004022 0.000002638 43 1 -0.000000390 -0.000004983 -0.000001033 44 1 -0.000000199 0.000001264 0.000006773 45 1 -0.000000347 -0.000003468 0.000000065 46 1 0.000000221 0.000002667 -0.000000190 47 1 -0.000000258 -0.000001732 0.000001226 48 1 0.000000348 0.000004440 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006773 RMS 0.000002033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000045 Search for a local minimum. Step number 82 out of a maximum of 270 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 18 19 82 Trust test= 0.00D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00141 0.00209 0.00335 0.00516 0.00540 Eigenvalues --- 0.00756 0.00993 0.01409 0.01463 0.01545 Eigenvalues --- 0.01642 0.01810 0.01906 0.02031 0.02043 Eigenvalues --- 0.02112 0.02121 0.02127 0.02137 0.02172 Eigenvalues --- 0.02173 0.02196 0.02207 0.02212 0.02227 Eigenvalues --- 0.02235 0.02257 0.02259 0.02270 0.02317 Eigenvalues --- 0.02406 0.02466 0.02839 0.03342 0.03889 Eigenvalues --- 0.04685 0.04956 0.05223 0.05436 0.05628 Eigenvalues --- 0.05672 0.05885 0.06513 0.06864 0.07023 Eigenvalues --- 0.07759 0.07863 0.08439 0.09244 0.12796 Eigenvalues --- 0.14477 0.15350 0.15836 0.15974 0.16000 Eigenvalues --- 0.16002 0.16006 0.16008 0.16011 0.16042 Eigenvalues --- 0.16047 0.16058 0.16189 0.16290 0.17085 Eigenvalues --- 0.17952 0.19053 0.19446 0.20964 0.22028 Eigenvalues --- 0.22453 0.22883 0.23237 0.23484 0.23793 Eigenvalues --- 0.24139 0.24395 0.24878 0.24937 0.24985 Eigenvalues --- 0.25287 0.25511 0.26048 0.26673 0.27437 Eigenvalues --- 0.27570 0.29142 0.29594 0.30516 0.30964 Eigenvalues --- 0.31969 0.32744 0.33236 0.33655 0.34462 Eigenvalues --- 0.34494 0.34554 0.34590 0.34910 0.35283 Eigenvalues --- 0.35362 0.35385 0.35419 0.35538 0.35571 Eigenvalues --- 0.35656 0.35818 0.35870 0.36047 0.36351 Eigenvalues --- 0.37046 0.39892 0.41554 0.42344 0.42507 Eigenvalues --- 0.42842 0.43312 0.45002 0.45247 0.46173 Eigenvalues --- 0.46554 0.46688 0.46999 0.47152 0.47494 Eigenvalues --- 0.47893 0.48454 0.48939 0.50515 0.51294 Eigenvalues --- 0.52283 0.52943 0.54644 0.55312 0.60082 Eigenvalues --- 0.63290 0.66240 1.22061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.16352727D-12. 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. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41268771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 0.00000 0.00000 0.00000 0.00000 3.23216 R3 2.56444 -0.00000 0.00000 -0.00000 -0.00000 2.56444 R4 2.54011 0.00000 0.00000 0.00000 0.00000 2.54011 R5 2.66871 0.00000 0.00000 0.00000 0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 -0.00000 0.00000 -0.00000 -0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54292 R10 2.45924 -0.00000 0.00000 -0.00000 -0.00000 2.45924 R11 2.60398 0.00000 0.00000 0.00000 0.00000 2.60398 R12 2.50942 -0.00000 0.00000 -0.00000 -0.00000 2.50942 R13 2.50457 0.00000 0.00000 0.00000 0.00000 2.50457 R14 2.56178 0.00000 0.00000 0.00000 0.00000 2.56179 R15 2.21001 -0.00000 0.00000 -0.00000 -0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 -0.00000 0.00000 -0.00000 -0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 -0.00000 0.00000 -0.00000 -0.00000 2.83734 R21 2.07089 -0.00000 0.00000 -0.00000 -0.00000 2.07089 R22 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R23 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R24 2.63646 -0.00000 0.00000 -0.00000 -0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 -0.00000 -0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R30 2.62887 0.00000 0.00000 0.00000 0.00000 2.62888 R31 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R32 2.60159 0.00000 0.00000 0.00000 0.00000 2.60159 R33 2.76633 0.00000 0.00000 0.00000 0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 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0.00000 0.00000 -2.32872 D66 0.81740 0.00000 0.00000 0.00000 0.00000 0.81740 D67 -0.24777 -0.00000 0.00000 -0.00000 -0.00000 -0.24777 D68 2.89835 -0.00000 0.00000 -0.00000 -0.00000 2.89835 D69 -0.00027 -0.00000 0.00000 0.00000 0.00000 -0.00027 D70 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D71 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D73 -3.13063 -0.00000 0.00000 -0.00000 -0.00000 -3.13063 D74 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13505 0.00000 0.00000 0.00000 0.00000 -3.13505 D77 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D78 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D79 0.00367 -0.00000 0.00000 -0.00000 -0.00000 0.00367 D80 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D83 3.13657 -0.00000 0.00000 -0.00000 -0.00000 3.13657 D84 -0.00486 -0.00000 0.00000 -0.00000 -0.00000 -0.00486 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13274 0.00000 0.00000 0.00000 0.00000 3.13274 D87 -3.13312 0.00000 0.00000 -0.00000 -0.00000 -3.13312 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D90 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D91 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D92 3.12961 0.00000 0.00000 -0.00000 -0.00000 3.12961 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 -0.00000 -0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D109 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D117 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 -0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.060460D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4488 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2645 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.824 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8163 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5577 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9066 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7671 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0001 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2983 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8323 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7509 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.158 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7414 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5044 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0568 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1785 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9773 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5737 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2226 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6327 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7233 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8524 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4728 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7486 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8403 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6311 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0733 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2928 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.384 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7235 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.414 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5652 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3964 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.285 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8417 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9779 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.18 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1872 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.78 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2434 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8757 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.88 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6599 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.292 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0477 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1928 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0548 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7523 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3867 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5872 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0261 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6524 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4051 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9396 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4646 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5557 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9756 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.493 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.403 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1039 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5381 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.871 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5909 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.477 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.207 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3141 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1838 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8295 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9669 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8006 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2326 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8972 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3169 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7859 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9025 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3585 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7391 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6557 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1537 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1906 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0328 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4586 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3095 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3718 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7001 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9921 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.099 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5358 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1303 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9105 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4325 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0601 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7848 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.76 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7474 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0227 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2984 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2812 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3565 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2231 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4048 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.352 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1098 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8794 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2643 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2428 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0458 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5665 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9716 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4707 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8339 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9737 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4661 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1616 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0308 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.6517 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0437 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8513 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4094 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1456 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5594 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8044 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6406 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7731 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3757 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9307 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6556 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0441 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3213 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.248 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3866 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.427 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9384 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0027 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2445 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1609 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5456 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6293 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4709 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2819 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6345 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0016 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7388 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.426 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8336 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1964 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0631 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0157 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.22 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4094 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1737 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3719 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9708 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.032 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6253 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4589 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4166 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2102 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6653 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0615 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9293 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7122 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2786 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2369 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4928 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5146 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2586 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5953 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4277 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6637 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.3133 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.979 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1055 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1465 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8912 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0236 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1179 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8856 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1466 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0917 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8761 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8699 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1282 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1078 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8941 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0115 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9869 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9567 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0449 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0436 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.949 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9584 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.049 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0545 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9471 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0557 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0386 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9688 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761843 -1.456144 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521167 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030567 2.790642 -0.215520 8 7 0 -3.938104 3.410173 0.846233 9 7 0 8.794185 0.587670 -1.735464 10 6 0 -1.523822 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362333 -2.155028 21 6 0 -3.399739 2.371833 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068351 3.618019 -0.172631 26 6 0 5.138297 -0.426766 1.262580 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127904 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030170 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965656 -1.733769 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873116 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870616 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189116 4.403491 -0.905458 45 1 0 5.064233 -0.544446 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242976 -0.014855 1.340723 48 1 0 5.450786 0.006663 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799867 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440162 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372270 2.818194 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731885 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174391 6.776109 25 C 6.931925 5.057745 6.174810 4.064954 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791981 27 C 4.985235 8.162060 11.110502 5.012883 7.061423 28 C 6.062761 10.024740 13.530468 7.443890 8.885469 29 C 6.297773 9.529118 12.338023 6.195477 8.249804 30 C 6.763753 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784106 14.765672 8.563698 10.369301 32 H 2.792872 2.385044 6.102258 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198958 36 H 4.846392 3.915631 5.432273 3.124059 5.125782 37 H 3.965043 4.651824 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766014 5.401417 42 H 5.637768 2.992279 5.760365 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589516 44 H 7.884547 6.060611 6.605025 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887998 46 H 4.927899 7.580148 10.212191 4.181315 6.528136 47 H 6.756032 10.860236 14.509683 8.450808 9.721804 48 H 7.127419 10.038259 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150720 13.294468 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253951 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117316 7.905876 6.863435 4.428303 19 C 6.873063 5.025232 4.696824 14.280631 3.858757 20 C 6.819284 4.602872 4.891325 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733715 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747942 23 C 7.395702 5.194955 4.979774 14.531207 4.325187 24 C 2.452673 6.938037 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342820 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807049 27 C 2.837416 6.982960 9.105792 4.835988 5.722003 28 C 4.879060 8.940508 10.898918 3.515379 7.935259 29 C 4.221915 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969636 11.069241 2.592850 8.037408 31 C 6.469227 10.142980 12.272899 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066326 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499754 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016603 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242428 3.559254 4.831638 11.546880 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200723 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285748 3.897741 43 H 3.361917 7.264605 8.658168 7.724251 5.755645 44 H 7.321689 2.102269 2.148509 12.603527 4.910077 45 H 4.100908 8.245319 9.945343 5.638850 7.038491 46 H 2.460985 6.382493 8.544515 5.654582 5.007837 47 H 5.844810 9.812813 11.704353 3.497457 8.886343 48 H 4.853801 8.323776 10.556302 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591132 4.895285 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406105 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687512 8.310155 6.611644 4.721868 27 C 5.226982 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590683 7.325263 8.410629 6.556542 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354346 7.007165 42 H 4.941338 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582060 5.547085 6.332712 4.472203 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060795 7.836952 8.700505 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924782 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567085 4.128331 7.414529 5.156522 4.759797 26 C 9.123890 9.107475 2.503364 10.490133 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777495 4.084395 5.554495 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597586 4.284934 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620658 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448412 4.657967 8.147849 5.913277 5.173160 45 H 9.206910 9.459473 2.733620 10.582633 10.810523 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131847 4.647537 12.615374 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712878 8.830676 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241810 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261165 27 C 8.382006 3.777855 9.803214 1.404061 8.287384 28 C 10.112866 4.392608 12.197013 2.426395 10.192230 29 C 9.577009 4.954259 11.044809 2.426735 9.312309 30 C 10.389576 5.209923 12.190054 2.806827 10.223144 31 C 11.663339 6.608854 13.463951 4.230191 11.362460 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650068 4.434961 5.188847 6.037257 4.135309 35 H 6.311274 4.899289 5.688986 4.866671 6.504414 36 H 5.949609 5.809703 4.298699 6.363654 6.447135 37 H 6.865302 4.714256 5.933462 5.295564 7.529807 38 H 3.740004 5.586804 5.063545 5.680810 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581693 8.530118 2.162898 10.014567 5.867301 41 H 5.565446 9.384183 2.144949 9.807393 5.254255 42 H 1.081384 6.873341 4.810264 8.373901 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763923 8.849474 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474916 46 H 7.864002 4.051315 8.925875 2.148174 7.685908 47 H 10.907808 5.048991 13.172307 3.409716 11.036823 48 H 10.013959 5.899611 11.226274 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747128 5.236435 6.894894 6.474093 7.219181 34 H 6.980387 6.633229 8.245192 7.952945 8.684995 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692285 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927974 5.495557 7.831686 6.592102 7.692071 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276323 8.867382 10.476945 10.115798 10.868922 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764098 10.700657 9.687237 10.624399 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138550 4.707838 6.437702 41 H 13.013052 5.810682 6.567383 6.204399 5.485200 42 H 12.186649 4.674164 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681135 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671388 47 H 2.674453 8.946576 7.720605 9.031736 8.214098 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118971 4.648927 2.380628 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139971 8.291925 3.748341 4.556131 6.652792 45 H 8.034674 6.818795 7.355956 9.205183 11.167686 46 H 5.409671 4.672188 4.714339 6.089524 9.581556 47 H 9.744998 8.545771 8.813011 10.686483 13.296459 48 H 7.740520 6.970330 6.780023 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465280 4.165525 9.284436 0.000000 45 H 11.571784 9.171218 2.215395 10.155160 0.000000 46 H 8.520331 8.398049 4.799521 8.139408 4.297821 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575615 10.628692 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58374 -24.54674 -24.53748 -18.99373 -14.29187 Alpha occ. eigenvalues -- -14.23006 -14.20042 -14.19657 -14.19516 -10.16461 Alpha occ. eigenvalues -- -10.16144 -10.15269 -10.13821 -10.13740 -10.12252 Alpha occ. eigenvalues -- -10.12052 -10.11411 -10.11297 -10.11250 -10.10323 Alpha occ. eigenvalues -- -10.09942 -10.09654 -10.09220 -10.09147 -10.08620 Alpha occ. eigenvalues -- -10.08488 -10.08424 -10.08264 -10.08077 -10.07743 Alpha occ. eigenvalues -- -10.05929 -7.93781 -5.84918 -5.84513 -5.84128 Alpha occ. eigenvalues -- -1.21779 -1.21168 -1.05703 -1.01342 -0.94124 Alpha occ. eigenvalues -- -0.88507 -0.87236 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-0.618002 5 N -0.264393 6 N -0.486152 7 N -0.338722 8 N -0.521019 9 N -0.534338 10 C 0.293572 11 C -0.123356 12 C -0.109019 13 C -0.022252 14 C -0.378907 15 C 0.061968 16 C 0.383328 17 C -0.156207 18 C 0.289157 19 C -0.284025 20 C -0.219346 21 C 0.251406 22 C -0.408111 23 C 0.423455 24 C 0.067377 25 C 0.205967 26 C -0.164517 27 C -0.155604 28 C -0.139118 29 C -0.133264 30 C 0.055779 31 C 0.271553 32 H 0.144452 33 H 0.182228 34 H 0.170687 35 H 0.153908 36 H 0.133249 37 H 0.143734 38 H 0.358931 39 H 0.163436 40 H 0.198120 41 H 0.179503 42 H 0.207304 43 H 0.208529 44 H 0.183434 45 H 0.157790 46 H 0.169142 47 H 0.184071 48 H 0.182841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294109 2 F -0.332715 3 F -0.329960 4 O -0.259071 5 N -0.264393 6 N -0.486152 7 N -0.338722 8 N -0.521019 9 N -0.534338 10 C 0.293572 11 C 0.021096 12 C 0.243897 13 C -0.022252 14 C 0.051983 15 C 0.061968 16 C 0.383328 17 C 0.007229 18 C 0.289157 19 C -0.085905 20 C -0.039843 21 C 0.458710 22 C -0.199582 23 C 0.423455 24 C 0.067377 25 C 0.389401 26 C -0.006727 27 C 0.013538 28 C 0.044953 29 C 0.049577 30 C 0.055779 31 C 0.271553 Electronic spatial extent (au): = 17571.3883 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5025 Y= -2.9455 Z= 5.3209 Tot= 8.2016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.9407 YY= -188.2799 ZZ= -166.2093 XY= 0.0242 XZ= 27.8971 YZ= -4.8711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4641 YY= 16.1967 ZZ= 38.2673 XY= 0.0242 XZ= 27.8971 YZ= -4.8711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -680.5001 YYY= 23.5681 ZZZ= -36.0421 XYY= 10.4947 XXY= -109.1380 XXZ= 236.7275 XZZ= -28.3624 YZZ= 14.8023 YYZ= -38.0312 XYZ= 32.1392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27059.4319 YYYY= -2551.6980 ZZZZ= -1999.3116 XXXY= -52.5579 XXXZ= 1963.7861 YYYX= 540.7510 YYYZ= -38.2637 ZZZX= 119.0837 ZZZY= 54.4492 XXYY= -3836.8472 XXZZ= -3531.9944 YYZZ= -785.3314 XXYZ= 20.0842 YYXZ= 75.0601 ZZXY= 52.5400 N-N= 3.101909413432D+03 E-N=-1.040612075908D+04 KE= 1.783671663886D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0.76184269 92,-1.4561437108,2.5903517328\F,-3.5615150513,-1.0465256235,1.71935295 06\F,-6.9480245375,-0.9926062199,-1.5211666513\O,-0.8078289316,0.39800 13752,-1.1950696749\N,-2.2566041482,1.9968171166,0.8667790599\N,1.6007 529506,-1.0233616298,0.1961542452\N,-2.030567152,2.7906417631,-0.21552 04383\N,-3.938104268,3.4101728818,0.8462334682\N,8.7941847009,0.587669 6048,-1.7354640263\C,-1.5238216332,-0.1458623569,-0.1060635384\C,-0.84 22579938,-1.5010876655,0.2503843981\C,-1.4278896268,0.8294576202,1.089 619048\C,-2.985940622,-0.3868007503,-0.4849428972\C,-0.7600246386,-2.4 108328057,-0.9706035924\C,0.5173079026,-1.3092488749,0.8579585353\C,-3 .9393117019,-0.8238654701,0.4351172278\C,-3.4394435641,-0.1634668274,- 1.7868706156\C,2.690139322,-0.8951059156,1.0301725075\C,-5.2718998762, -1.0346524136,0.1218921458\C,-4.766163056,-0.3623334361,-2.1550281253\ C,-3.3997388637,2.3718325717,1.4696073145\C,2.418074321,-1.093437343,2 .3650711372\C,-5.660647262,-0.7959633813,-1.188321262\C,3.9983669219,- 0.5765134773,0.4557268495\C,-3.0683510133,3.6180187942,-0.1726307712\C ,5.1382969324,-0.4267656216,1.2625803811\C,4.1318019955,-0.4144796555, -0.9325553074\C,6.3696174676,-0.1279038865,0.7073448775\C,5.3587733881 ,-0.1156181943,-1.5002677467\C,6.4908936428,0.0301695325,-0.6833632244 \C,7.7553981538,0.3365001153,-1.2605598675\H,-1.4809762478,-1.97004498 65,1.0073790626\H,-0.38793603,1.1500104248,1.19925024\H,-1.7547831227, 0.3690824819,2.0227576909\H,-0.1199909697,-1.9656557466,-1.733769478\H ,-1.7521103727,-2.5728925224,-1.3996898276\H,-0.3431971021,-3.38190361 27,-0.6947517433\H,-1.0675795541,1.3341791744,-1.2638775558\H,-2.71814 38563,0.1709787099,-2.5248267208\H,-5.9760109215,-1.3696815288,0.87311 56171\H,-5.1063343904,-0.1867877227,-3.1688387179\H,-3.7832888563,1.87 06164591,2.34770964\H,3.0922473609,-1.0570088507,3.2089271491\H,-3.189 1159221,4.4034914912,-0.9054583563\H,5.0642325227,-0.5444458098,2.3391 409597\H,3.2535071106,-0.5276335945,-1.5585837145\H,7.2429758944,-0.01 48548737,1.3407225295\H,5.4507859988,0.0066633913,-2.5743469147\\Versi on=ES64L-G16RevA.03\HF=-1795.2898237\RMSD=6.706e-09\RMSF=2.033e-06\Dip ole=-2.1648375,-1.1588641,2.0934077\Quadrupole=-40.4927002,12.0418741, 28.4508261,0.0179926,20.7408336,-3.6215531\PG=C01 [X(C22H17F2N5O1S1)]\ \@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 15 hours 8 minutes 39.0 seconds. Elapsed time: 0 days 3 hours 47 minutes 29.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 17:09:11 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-5,116=1,140=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-70889.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7618426992,-1.4561437108,2.5903517328 F,0,-3.5615150513,-1.0465256235,1.7193529506 F,0,-6.9480245375,-0.9926062199,-1.5211666513 O,0,-0.8078289316,0.3980013752,-1.1950696749 N,0,-2.2566041482,1.9968171166,0.8667790599 N,0,1.6007529506,-1.0233616298,0.1961542452 N,0,-2.030567152,2.7906417631,-0.2155204383 N,0,-3.938104268,3.4101728818,0.8462334682 N,0,8.7941847009,0.5876696048,-1.7354640263 C,0,-1.5238216332,-0.1458623569,-0.1060635384 C,0,-0.8422579938,-1.5010876655,0.2503843981 C,0,-1.4278896268,0.8294576202,1.089619048 C,0,-2.985940622,-0.3868007503,-0.4849428972 C,0,-0.7600246386,-2.4108328057,-0.9706035924 C,0,0.5173079026,-1.3092488749,0.8579585353 C,0,-3.9393117019,-0.8238654701,0.4351172278 C,0,-3.4394435641,-0.1634668274,-1.7868706156 C,0,2.690139322,-0.8951059156,1.0301725075 C,0,-5.2718998762,-1.0346524136,0.1218921458 C,0,-4.766163056,-0.3623334361,-2.1550281253 C,0,-3.3997388637,2.3718325717,1.4696073145 C,0,2.418074321,-1.093437343,2.3650711372 C,0,-5.660647262,-0.7959633813,-1.188321262 C,0,3.9983669219,-0.5765134773,0.4557268495 C,0,-3.0683510133,3.6180187942,-0.1726307712 C,0,5.1382969324,-0.4267656216,1.2625803811 C,0,4.1318019955,-0.4144796555,-0.9325553074 C,0,6.3696174676,-0.1279038865,0.7073448775 C,0,5.3587733881,-0.1156181943,-1.5002677467 C,0,6.4908936428,0.0301695325,-0.6833632244 C,0,7.7553981538,0.3365001153,-1.2605598675 H,0,-1.4809762478,-1.9700449865,1.0073790626 H,0,-0.38793603,1.1500104248,1.19925024 H,0,-1.7547831227,0.3690824819,2.0227576909 H,0,-0.1199909697,-1.9656557466,-1.733769478 H,0,-1.7521103727,-2.5728925224,-1.3996898276 H,0,-0.3431971021,-3.3819036127,-0.6947517433 H,0,-1.0675795541,1.3341791744,-1.2638775558 H,0,-2.7181438563,0.1709787099,-2.5248267208 H,0,-5.9760109215,-1.3696815288,0.8731156171 H,0,-5.1063343904,-0.1867877227,-3.1688387179 H,0,-3.7832888563,1.8706164591,2.34770964 H,0,3.0922473609,-1.0570088507,3.2089271491 H,0,-3.1891159221,4.4034914912,-0.9054583563 H,0,5.0642325227,-0.5444458098,2.3391409597 H,0,3.2535071106,-0.5276335945,-1.5585837145 H,0,7.2429758944,-0.0148548737,1.3407225295 H,0,5.4507859988,0.0066633913,-2.5743469147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7104 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3442 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4122 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.974 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3611 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4488 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3457 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3014 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.378 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3279 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3254 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3556 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1695 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.546 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5295 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5249 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5015 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0907 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3952 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3966 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.093 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0922 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.385 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.3911 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0848 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3767 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4639 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3874 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0828 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3866 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0837 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0814 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0807 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4046 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4041 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.081 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3834 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0855 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3846 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0845 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4049 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0848 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4037 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0849 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2645 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.824 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8163 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5577 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9066 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7671 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.0001 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.2983 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8323 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7828 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7509 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.158 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7414 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5044 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0568 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1785 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9773 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5737 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2226 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6327 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7233 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8524 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.4728 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7486 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8403 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6311 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0733 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2928 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.384 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7235 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.414 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5652 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.3964 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.285 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8417 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9779 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.18 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1872 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.78 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2434 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8757 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.88 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6599 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.292 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0477 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1928 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0548 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7523 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3867 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5872 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0261 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6524 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.4051 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9396 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4646 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5557 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9756 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.493 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.403 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1039 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5381 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.871 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5909 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.477 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.207 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3141 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9867 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1838 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.8295 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9669 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8006 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2326 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8972 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3169 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7859 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.9025 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3585 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7391 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6557 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1537 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1906 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0328 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.0328 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4586 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3095 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3718 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.7001 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -164.9921 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.099 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.5358 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1303 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9105 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.4325 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0601 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7848 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.76 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7474 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0227 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2984 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2812 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3565 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.2231 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4048 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.352 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1098 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8794 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2643 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2428 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0458 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5665 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.476 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9716 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.4707 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.8339 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.9737 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.4661 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.1616 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 69.0308 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.6517 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -170.0437 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8513 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.4094 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1456 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5594 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.8044 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.6406 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7731 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3757 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9307 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6556 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0441 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.3213 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.248 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.3866 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.427 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.9384 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.0027 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2445 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1609 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2072 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5456 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6293 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4709 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2819 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6345 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 102.0016 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7388 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.426 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8336 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.1964 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0631 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0157 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.22 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4094 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1737 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3719 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9708 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.032 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6253 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.4589 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4166 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.2102 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6653 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0615 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9293 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7122 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2786 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2369 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.4928 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5146 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2586 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.5953 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.4277 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.6637 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.3133 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.979 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1055 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.1465 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7691 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8912 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0236 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1179 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9673 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8856 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1466 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0917 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8761 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8699 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1282 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1078 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8941 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0115 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9869 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9567 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0449 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0436 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.949 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9584 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.049 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0545 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9428 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9471 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.0557 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0386 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9688 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0339 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 0.761843 -1.456144 2.590352 2 9 0 -3.561515 -1.046526 1.719353 3 9 0 -6.948025 -0.992606 -1.521167 4 8 0 -0.807829 0.398001 -1.195070 5 7 0 -2.256604 1.996817 0.866779 6 7 0 1.600753 -1.023362 0.196154 7 7 0 -2.030567 2.790642 -0.215520 8 7 0 -3.938104 3.410173 0.846233 9 7 0 8.794185 0.587670 -1.735464 10 6 0 -1.523822 -0.145862 -0.106064 11 6 0 -0.842258 -1.501088 0.250384 12 6 0 -1.427890 0.829458 1.089619 13 6 0 -2.985941 -0.386801 -0.484943 14 6 0 -0.760025 -2.410833 -0.970604 15 6 0 0.517308 -1.309249 0.857959 16 6 0 -3.939312 -0.823865 0.435117 17 6 0 -3.439444 -0.163467 -1.786871 18 6 0 2.690139 -0.895106 1.030173 19 6 0 -5.271900 -1.034652 0.121892 20 6 0 -4.766163 -0.362333 -2.155028 21 6 0 -3.399739 2.371833 1.469607 22 6 0 2.418074 -1.093437 2.365071 23 6 0 -5.660647 -0.795963 -1.188321 24 6 0 3.998367 -0.576513 0.455727 25 6 0 -3.068351 3.618019 -0.172631 26 6 0 5.138297 -0.426766 1.262580 27 6 0 4.131802 -0.414480 -0.932555 28 6 0 6.369617 -0.127904 0.707345 29 6 0 5.358773 -0.115618 -1.500268 30 6 0 6.490894 0.030170 -0.683363 31 6 0 7.755398 0.336500 -1.260560 32 1 0 -1.480976 -1.970045 1.007379 33 1 0 -0.387936 1.150010 1.199250 34 1 0 -1.754783 0.369082 2.022758 35 1 0 -0.119991 -1.965656 -1.733769 36 1 0 -1.752110 -2.572893 -1.399690 37 1 0 -0.343197 -3.381904 -0.694752 38 1 0 -1.067580 1.334179 -1.263878 39 1 0 -2.718144 0.170979 -2.524827 40 1 0 -5.976011 -1.369682 0.873116 41 1 0 -5.106334 -0.186788 -3.168839 42 1 0 -3.783289 1.870616 2.347710 43 1 0 3.092247 -1.057009 3.208927 44 1 0 -3.189116 4.403491 -0.905458 45 1 0 5.064233 -0.544446 2.339141 46 1 0 3.253507 -0.527634 -1.558584 47 1 0 7.242976 -0.014855 1.340723 48 1 0 5.450786 0.006663 -2.574347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429204 0.000000 3 F 8.749943 4.687464 0.000000 4 O 4.497904 4.261843 6.304136 0.000000 5 N 4.899455 3.419300 6.053789 2.984356 0.000000 6 N 2.573568 5.382349 8.719618 3.123627 4.944737 7 N 5.805657 4.561950 6.340273 2.859953 1.361111 8 N 6.986593 4.557008 5.835124 4.799867 2.196688 9 N 9.349245 12.933278 15.822779 9.619078 11.440162 10 C 3.769848 2.880197 5.669345 1.412221 2.464644 11 C 2.837359 3.123916 6.377878 2.386852 3.823043 12 C 3.503013 2.910023 6.372441 2.406332 1.448846 13 C 4.964555 2.371802 4.139912 2.421645 2.835616 14 C 3.988473 4.116497 6.372270 2.818194 5.004308 15 C 1.755723 4.177059 7.841664 2.980875 4.315639 16 C 5.210150 1.357044 3.592753 3.735860 3.312716 17 C 6.203378 3.617775 3.614998 2.755153 3.620469 18 C 2.543079 6.291350 9.970609 4.342765 5.732381 19 C 6.532763 2.340393 2.347510 4.869786 4.340124 20 C 7.367082 4.114623 2.357868 4.143433 4.582008 21 C 5.764393 3.431285 5.731885 4.208861 1.345658 22 C 1.710383 6.014536 10.140849 5.030452 5.800618 23 C 7.480814 3.594956 1.344171 4.997544 4.859071 24 C 3.975608 7.679159 11.131250 5.174391 6.776109 25 C 6.931925 5.057745 6.174810 4.064954 2.089881 26 C 4.687851 8.733812 12.415659 6.486655 7.791981 27 C 4.985235 8.162060 11.110502 5.012883 7.061423 28 C 6.062761 10.024740 13.530468 7.443890 8.885469 29 C 6.297773 9.529118 12.338023 6.195477 8.249804 30 C 6.763753 10.391498 13.503796 7.325878 9.098866 31 C 8.182476 11.784106 14.765672 8.563698 10.369301 32 H 2.792872 2.385044 6.102258 3.303264 4.044424 33 H 3.170046 3.894468 7.417967 2.544523 2.078350 34 H 3.160225 2.315228 6.432989 3.354396 2.058551 35 H 4.442438 4.961143 6.900295 2.519959 5.198958 36 H 4.846392 3.915631 5.432273 3.124059 5.125782 37 H 3.965043 4.651824 7.072160 3.841078 5.918627 38 H 5.097820 4.559291 6.329278 0.973978 2.528352 39 H 6.397100 4.495181 4.500350 2.338610 3.879394 40 H 6.953779 2.578825 2.611433 5.840565 5.016706 41 H 8.319558 5.198080 2.599229 4.766014 5.401417 42 H 5.637768 2.992279 5.760365 4.855228 2.130692 43 H 2.443917 6.818467 11.098874 6.059937 6.589516 44 H 7.884547 6.060611 6.605025 4.668871 3.130892 45 H 4.405095 8.662548 12.625258 6.918089 7.887998 46 H 4.927899 7.580148 10.212191 4.181315 6.528136 47 H 6.756032 10.860236 14.509683 8.450808 9.721804 48 H 7.127419 10.038259 12.483518 6.420733 8.672135 6 7 8 9 10 6 N 0.000000 7 N 5.282290 0.000000 8 N 7.124449 2.269325 0.000000 9 N 7.620501 11.150720 13.294468 0.000000 10 C 3.259495 2.981917 4.402388 10.471593 0.000000 11 C 2.489873 4.477509 5.836076 10.058207 1.558275 12 C 3.661133 2.431636 3.608394 10.608033 1.545998 13 C 4.680477 3.328884 4.134689 11.886326 1.529507 14 C 2.976520 5.407381 6.876423 10.042855 2.541831 15 C 1.301372 4.945010 6.490283 8.878673 2.539491 16 C 5.548803 4.138997 4.253951 12.994067 2.566546 17 C 5.484103 3.630542 4.466856 12.256774 2.548535 18 C 1.377969 6.117316 7.905876 6.863435 4.428303 19 C 6.873063 5.025232 4.696824 14.280631 3.858757 20 C 6.819284 4.602872 4.891325 13.600058 3.841600 21 C 6.176888 2.211264 1.325361 12.733715 3.512918 22 C 2.318863 6.444838 7.936648 7.765004 4.747942 23 C 7.395702 5.194955 4.979774 14.531207 4.325187 24 C 2.452673 6.938037 8.890092 5.399677 5.567372 25 C 6.593857 1.327926 1.355638 12.342820 4.069005 26 C 3.742647 7.995568 9.862885 4.835583 6.807049 27 C 2.837416 6.982960 9.105792 4.835988 5.722003 28 C 4.879060 8.940508 10.898918 3.515379 7.935259 29 C 4.221915 8.043586 10.216125 3.514539 7.022452 30 C 5.079070 8.969636 11.069241 2.592850 8.037408 31 C 6.469227 10.142980 12.272899 1.169486 9.363197 32 H 3.324357 4.945874 5.916941 10.938191 2.137576 33 H 3.112014 2.718728 4.223346 9.656092 2.161797 34 H 4.066326 3.309063 3.924198 11.200568 2.202360 35 H 2.751996 5.345816 7.080532 9.272648 2.816348 36 H 4.023612 5.499754 6.754244 11.014819 2.759721 37 H 3.183610 6.416946 7.837748 10.016603 3.494623 38 H 3.848336 2.036586 4.123376 9.901215 1.933704 39 H 5.242428 3.559254 4.831638 11.546880 2.716102 40 H 7.614825 5.836090 5.196229 15.125957 4.720012 41 H 7.550368 5.200723 5.515768 13.995670 4.713456 42 H 6.480139 3.238615 2.156069 13.285748 3.897741 43 H 3.361917 7.264605 8.658168 7.724251 5.755645 44 H 7.321689 2.102269 2.148509 12.603527 4.910077 45 H 4.100908 8.245319 9.945343 5.638850 7.038491 46 H 2.460985 6.382493 8.544515 5.654582 5.007837 47 H 5.844810 9.812813 11.704353 3.497457 8.886343 48 H 4.853801 8.323776 10.556302 3.495656 7.400057 11 12 13 14 15 11 C 0.000000 12 C 2.545333 0.000000 13 C 2.525414 2.527064 0.000000 14 C 1.524864 3.897441 3.047503 0.000000 15 C 1.501455 2.900263 3.863553 2.487711 0.000000 16 C 3.175610 3.077189 1.395153 3.821306 4.502871 17 C 3.561602 3.647799 1.396624 3.591132 4.895285 18 C 3.667849 4.464954 5.896765 4.266634 2.218641 19 C 4.455985 4.380390 2.452258 4.841946 5.842270 20 C 4.741287 4.805431 2.441101 4.652779 6.155469 21 C 4.798617 2.532094 3.406105 5.983027 5.409966 22 C 3.907409 4.485058 6.150227 4.791928 2.435339 23 C 5.077790 5.074174 2.795749 5.164427 6.528235 24 C 4.932408 5.641173 7.049922 5.295417 3.580009 25 C 5.598186 3.472818 4.017824 6.504782 6.180375 26 C 6.160012 6.687512 8.310155 6.611644 4.721868 27 C 5.226982 6.045390 7.131857 5.283639 4.131721 28 C 7.355650 7.865354 9.434778 7.671967 5.972251 29 C 6.590683 7.325263 8.410629 6.556542 5.515956 30 C 7.549288 8.154107 9.488078 7.656162 6.312958 31 C 8.920727 9.492056 10.793568 8.952337 7.719233 32 H 1.095866 2.801213 2.645488 2.150926 2.110004 33 H 2.852205 1.093744 3.456577 4.186445 2.642707 34 H 2.733413 1.090666 2.894075 4.204484 3.055479 35 H 2.162027 4.182676 3.502288 1.090985 2.748468 36 H 2.167797 4.228211 2.671722 1.092983 3.441516 37 H 2.163287 4.700649 3.999844 1.092162 2.728970 38 H 3.222188 2.433827 2.692326 3.769047 3.741894 39 H 3.743868 3.893914 2.131656 3.593827 4.909425 40 H 5.173053 5.056530 3.427958 5.629370 6.493618 41 H 5.621461 5.718232 3.426277 5.354346 7.007165 42 H 4.941338 2.866131 3.708857 6.203397 5.552120 43 H 4.942723 5.336840 7.144104 5.843057 3.495853 44 H 6.458155 4.456004 4.813005 7.234621 7.034388 45 H 6.337562 6.752523 8.532619 6.954120 4.842866 46 H 4.582060 5.547085 6.332712 4.472203 3.733281 47 H 8.292691 8.715493 10.397217 8.667812 6.866085 48 H 7.060795 7.836952 8.700505 6.854958 6.152361 16 17 18 19 20 16 C 0.000000 17 C 2.371334 0.000000 18 C 6.656485 6.785486 0.000000 19 C 1.385039 2.785720 8.014893 0.000000 20 C 2.757816 1.391141 8.125626 2.427375 0.000000 21 C 3.402028 4.127223 6.924782 4.114057 4.741388 22 C 6.649342 7.239750 1.376702 8.010681 8.519335 23 C 2.366290 2.385804 8.641017 1.387356 1.386600 24 C 7.941558 7.779516 1.463881 9.287582 9.147617 25 C 4.567085 4.128331 7.414529 5.156522 4.759797 26 C 9.123890 9.107475 2.503364 10.490133 10.477716 27 C 8.196402 7.623426 2.482276 9.482936 8.981700 28 C 10.335980 10.121267 3.772450 11.691444 11.500163 29 C 9.523745 8.803014 3.759300 10.792925 10.149085 30 C 10.524712 9.993339 4.270606 11.838310 11.359629 31 C 11.873837 11.218353 5.693958 13.172005 12.572905 32 H 2.772115 3.860978 4.307461 4.003767 4.835081 33 H 4.134290 4.466972 3.699410 5.457706 5.719024 34 H 2.952269 4.199400 4.726598 4.237201 5.201661 35 H 4.538168 3.777495 4.084395 5.554495 4.933053 36 H 3.348053 2.966873 5.334115 4.131623 3.813348 37 H 4.555459 4.597586 4.284934 5.519838 5.550931 38 H 3.973737 2.853455 4.934859 5.020760 4.165552 39 H 3.352944 1.084761 6.559275 3.870444 2.148384 40 H 2.153579 3.868418 8.680556 1.082753 3.412937 41 H 3.841394 2.165388 8.883604 3.402234 1.083672 42 H 3.307958 4.620658 7.161731 3.951052 5.121206 43 H 7.562486 8.271602 2.221458 8.915674 9.539874 44 H 5.448412 4.657967 8.147849 5.913277 5.173160 45 H 9.206910 9.459473 2.733620 10.582633 10.810523 46 H 7.469889 6.706737 2.674711 8.704231 8.043518 47 H 11.248030 11.131847 4.647537 12.615374 12.512411 48 H 9.895483 8.926659 4.628922 11.105406 10.232206 21 22 23 24 25 21 C 0.000000 22 C 6.830586 0.000000 23 C 4.712878 8.830676 0.000000 24 C 8.028242 2.531824 9.800388 0.000000 25 C 2.088000 7.664112 5.218703 8.241810 0.000000 26 C 8.987384 3.009908 11.079730 1.404592 9.261165 27 C 8.382006 3.777855 9.803214 1.404061 8.287384 28 C 10.112866 4.392608 12.197013 2.426395 10.192230 29 C 9.577009 4.954259 11.044809 2.426735 9.312309 30 C 10.389576 5.209923 12.190054 2.806827 10.223144 31 C 11.663339 6.608854 13.463951 4.230191 11.362460 32 H 4.769403 4.220707 4.865102 5.680621 5.927785 33 H 3.261426 3.777021 6.106455 4.772145 3.893295 34 H 2.650068 4.434961 5.188847 6.037257 4.135309 35 H 6.311274 4.899289 5.688986 4.866671 6.504414 36 H 5.949609 5.809703 4.298699 6.363654 6.447135 37 H 6.865302 4.714256 5.933462 5.295564 7.529807 38 H 3.740004 5.586804 5.063545 5.680810 3.226427 39 H 4.611272 7.203512 3.373359 7.386065 4.187787 40 H 4.581693 8.530118 2.162898 10.014567 5.867301 41 H 5.565446 9.384183 2.144949 9.807393 5.254255 42 H 1.081384 6.873341 4.810264 8.373901 3.149074 43 H 7.545069 1.080708 9.798832 2.938033 8.440604 44 H 3.132561 8.506067 5.763923 8.849474 1.081012 45 H 8.994419 2.702632 11.292887 2.164335 9.474916 46 H 7.864002 4.051315 8.925875 2.148174 7.685908 47 H 10.907808 5.048991 13.172307 3.409716 11.036823 48 H 10.013959 5.899611 11.226274 3.410420 9.559593 26 27 28 29 30 26 C 0.000000 27 C 2.414913 0.000000 28 C 1.383385 2.789125 0.000000 29 C 2.789041 1.384585 2.428067 0.000000 30 C 2.413505 2.413529 1.404907 1.403668 0.000000 31 C 3.714570 3.715105 2.451267 2.450649 1.423364 32 H 6.801589 6.138926 8.069407 7.517271 8.391077 33 H 5.747128 5.236435 6.894894 6.474093 7.219181 34 H 6.980387 6.633229 8.245192 7.952945 8.684995 35 H 6.244669 4.596285 7.172962 5.787402 6.985017 36 H 7.692285 6.284695 8.739567 7.524160 8.673879 37 H 6.527692 5.374735 7.590538 6.620419 7.638532 38 H 6.927974 5.495557 7.831686 6.592102 7.692071 39 H 8.742163 7.056901 9.650061 8.146683 9.392400 40 H 11.161031 10.312165 12.409030 11.648303 12.641437 41 H 11.164566 9.507680 12.113040 10.597532 11.862561 42 H 9.276323 8.867382 10.476945 10.115798 10.868922 43 H 2.893405 4.318031 4.226382 5.310355 5.280405 44 H 9.868008 8.764098 10.700657 9.687237 10.624399 45 H 1.085503 3.404455 2.130797 3.874494 3.391324 46 H 3.394344 1.084489 3.873546 2.145997 3.399680 47 H 2.146031 3.873873 1.084759 3.410513 2.159763 48 H 3.873954 2.147687 3.410551 1.084926 2.158285 31 32 33 34 35 31 C 0.000000 32 H 9.786435 0.000000 33 H 8.545546 3.311540 0.000000 34 H 10.061053 2.564660 1.776593 0.000000 35 H 8.218613 3.060424 4.287397 4.715405 0.000000 36 H 9.943673 2.496181 4.740830 4.513133 1.773178 37 H 8.929385 2.486993 4.911974 4.842244 1.770632 38 H 8.879207 4.030806 2.561802 3.493656 3.465203 39 H 10.550870 4.311733 4.500791 4.652723 3.455630 40 H 14.000544 4.536937 6.138550 4.707838 6.437702 41 H 13.013052 5.810682 6.567383 6.204399 5.485200 42 H 12.186649 4.674164 3.656043 2.544609 6.692922 43 H 6.607810 5.157017 4.584911 5.189840 5.964425 44 H 11.681135 6.870128 4.781375 5.187313 7.118403 45 H 4.579987 6.829764 5.822085 6.887206 6.744228 46 H 4.593753 5.574948 4.866235 6.221983 3.671388 47 H 2.674453 8.946576 7.720605 9.031736 8.214098 48 H 2.673213 8.048942 7.045421 8.554820 5.969101 36 37 38 39 40 36 H 0.000000 37 H 1.771009 0.000000 38 H 3.968909 4.805213 0.000000 39 H 3.118971 4.648927 2.380628 0.000000 40 H 4.945169 6.183513 5.997525 4.953115 0.000000 41 H 4.480424 6.246387 4.717389 2.499240 4.300345 42 H 6.157391 6.977089 4.550429 5.269242 4.181147 43 H 6.856023 5.696150 6.559567 8.254970 9.369476 44 H 7.139971 8.291925 3.748341 4.556131 6.652792 45 H 8.034674 6.818795 7.355956 9.205183 11.167686 46 H 5.409671 4.672188 4.714339 6.089524 9.581556 47 H 9.744998 8.545771 8.813011 10.686483 13.296459 48 H 7.740520 6.970330 6.780023 8.170732 12.014617 41 42 43 44 45 41 H 0.000000 42 H 6.034540 0.000000 43 H 10.423527 7.522346 0.000000 44 H 5.465280 4.165525 9.284436 0.000000 45 H 11.571784 9.171218 2.215395 10.155160 0.000000 46 H 8.520331 8.398049 4.799521 8.139408 4.297821 47 H 13.148048 11.231542 4.669563 11.549704 2.454430 48 H 10.575615 10.628692 6.335642 9.836930 4.959386 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478968 4.305831 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): 0.2935748 0.0605622 0.0594181 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.9094134323 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-70889.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. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1460 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1626 1463. Error on total polarization charges = 0.01005 SCF Done: E(RM06L) = -1795.28982373 A.U. after 3 cycles NFock= 3 Conv=0.85D-09 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13651189D+02 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= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 7.76D+02 1.57D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.86D+02 3.03D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.31D+00 1.84D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 1.75D-02 1.00D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.41D-05 4.04D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.42D-08 1.65D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.85D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.17D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.83D-15 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 383.84 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 -- -88.58374 -24.54674 -24.53748 -18.99373 -14.29187 Alpha occ. eigenvalues -- -14.23006 -14.20042 -14.19657 -14.19516 -10.16461 Alpha occ. eigenvalues -- -10.16144 -10.15270 -10.13821 -10.13740 -10.12252 Alpha occ. eigenvalues -- -10.12052 -10.11411 -10.11297 -10.11250 -10.10323 Alpha occ. eigenvalues -- -10.09942 -10.09654 -10.09221 -10.09147 -10.08620 Alpha occ. eigenvalues -- -10.08488 -10.08424 -10.08264 -10.08077 -10.07743 Alpha occ. eigenvalues -- -10.05929 -7.93781 -5.84918 -5.84513 -5.84128 Alpha occ. eigenvalues -- -1.21780 -1.21168 -1.05703 -1.01342 -0.94124 Alpha occ. eigenvalues -- -0.88507 -0.87236 -0.84560 -0.84319 -0.82160 Alpha occ. eigenvalues -- -0.79442 -0.77617 -0.76735 -0.74088 -0.73372 Alpha occ. eigenvalues -- -0.73271 -0.71199 -0.69661 -0.64144 -0.62765 Alpha occ. eigenvalues -- -0.60654 -0.60361 -0.60048 -0.59332 -0.57580 Alpha occ. eigenvalues -- -0.56597 -0.55495 -0.53053 -0.52611 -0.51134 Alpha occ. eigenvalues -- -0.51006 -0.50457 -0.48500 -0.48247 -0.46574 Alpha occ. eigenvalues -- -0.46258 -0.44800 -0.44315 -0.43893 -0.43213 Alpha occ. eigenvalues -- -0.42601 -0.42262 -0.41790 -0.41126 -0.40852 Alpha occ. eigenvalues -- -0.40387 -0.40132 -0.39971 -0.39580 -0.39089 Alpha occ. eigenvalues -- -0.38131 -0.37459 -0.37266 -0.36139 -0.35622 Alpha occ. eigenvalues -- -0.34632 -0.34262 -0.33945 -0.33390 -0.33309 Alpha occ. eigenvalues -- -0.33058 -0.32820 -0.32766 -0.32608 -0.31793 Alpha occ. eigenvalues -- -0.30727 -0.29981 -0.28173 -0.27879 -0.26333 Alpha occ. eigenvalues -- -0.26156 -0.26048 -0.25425 -0.25207 -0.24661 Alpha occ. eigenvalues -- -0.24290 -0.22910 -0.21181 Alpha virt. eigenvalues -- -0.08878 -0.05741 -0.04243 -0.04114 -0.03463 Alpha virt. eigenvalues -- -0.03069 -0.00986 0.00159 0.00585 0.01026 Alpha virt. eigenvalues -- 0.05887 0.06801 0.07639 0.08074 0.09015 Alpha virt. eigenvalues -- 0.10317 0.10800 0.10859 0.11541 0.11837 Alpha virt. eigenvalues -- 0.12683 0.12808 0.13551 0.13769 0.14578 Alpha virt. eigenvalues -- 0.14802 0.15089 0.15322 0.15650 0.16560 Alpha virt. eigenvalues -- 0.17051 0.17502 0.18088 0.18680 0.19323 Alpha virt. eigenvalues -- 0.19760 0.20084 0.20320 0.21021 0.22049 Alpha virt. eigenvalues -- 0.22849 0.23218 0.23968 0.24756 0.25305 Alpha virt. eigenvalues -- 0.27298 0.28562 0.28801 0.29466 0.30614 Alpha virt. eigenvalues -- 0.31613 0.31860 0.32351 0.33811 0.34885 Alpha virt. eigenvalues -- 0.36336 0.37267 0.37705 0.38427 0.39070 Alpha virt. eigenvalues -- 0.40534 0.41770 0.42958 0.43992 0.46717 Alpha virt. eigenvalues -- 0.47438 0.48614 0.49201 0.49780 0.50314 Alpha virt. eigenvalues -- 0.50468 0.50885 0.51111 0.51996 0.52687 Alpha virt. eigenvalues -- 0.52864 0.53496 0.54136 0.54410 0.55093 Alpha virt. eigenvalues -- 0.55296 0.55938 0.56710 0.57213 0.57243 Alpha virt. eigenvalues -- 0.57273 0.57689 0.57974 0.58485 0.58935 Alpha virt. eigenvalues -- 0.59515 0.59840 0.60620 0.60687 0.61712 Alpha virt. eigenvalues -- 0.62192 0.63003 0.63256 0.63903 0.64215 Alpha virt. eigenvalues -- 0.64306 0.64383 0.64837 0.65573 0.66310 Alpha virt. eigenvalues -- 0.67432 0.68600 0.69737 0.70530 0.71453 Alpha virt. eigenvalues -- 0.71576 0.72006 0.72748 0.73281 0.73698 Alpha virt. eigenvalues -- 0.75068 0.75681 0.76374 0.76786 0.76930 Alpha virt. eigenvalues -- 0.77025 0.77472 0.78757 0.78908 0.79464 Alpha virt. eigenvalues -- 0.80292 0.80518 0.80761 0.81115 0.81424 Alpha virt. eigenvalues -- 0.82068 0.82270 0.83059 0.83860 0.84534 Alpha virt. eigenvalues -- 0.84693 0.85120 0.85806 0.86113 0.86410 Alpha virt. eigenvalues -- 0.86623 0.87532 0.88005 0.88558 0.89061 Alpha virt. eigenvalues -- 0.90257 0.91758 0.91925 0.92959 0.93555 Alpha virt. eigenvalues -- 0.93843 0.95491 0.95642 0.95862 0.97625 Alpha virt. eigenvalues -- 0.98037 0.99363 0.99982 1.00670 1.01572 Alpha virt. eigenvalues -- 1.02616 1.03220 1.04695 1.06176 1.08074 Alpha virt. eigenvalues -- 1.08629 1.10393 1.10757 1.11955 1.12772 Alpha virt. eigenvalues -- 1.14006 1.14848 1.15633 1.16389 1.16905 Alpha virt. eigenvalues -- 1.17639 1.18314 1.19267 1.19999 1.20691 Alpha virt. eigenvalues -- 1.21106 1.22332 1.22996 1.23743 1.25335 Alpha virt. eigenvalues -- 1.26502 1.26936 1.28175 1.28869 1.30272 Alpha virt. eigenvalues -- 1.30572 1.31107 1.31447 1.32662 1.33154 Alpha virt. eigenvalues -- 1.33331 1.33944 1.34553 1.35259 1.35715 Alpha virt. eigenvalues -- 1.36215 1.36676 1.37254 1.38675 1.39779 Alpha virt. eigenvalues -- 1.40764 1.41315 1.41680 1.43181 1.44234 Alpha virt. eigenvalues -- 1.44906 1.46088 1.47546 1.48121 1.48599 Alpha virt. eigenvalues -- 1.49786 1.51114 1.51892 1.52999 1.54011 Alpha virt. eigenvalues -- 1.57382 1.58037 1.59391 1.60259 1.61801 Alpha virt. eigenvalues -- 1.62991 1.63820 1.65121 1.67784 1.69216 Alpha virt. eigenvalues -- 1.70669 1.72109 1.72719 1.73402 1.74382 Alpha virt. eigenvalues -- 1.74666 1.75080 1.75555 1.76866 1.78314 Alpha virt. eigenvalues -- 1.78630 1.78757 1.79091 1.79756 1.80893 Alpha virt. eigenvalues -- 1.80995 1.81418 1.83051 1.84024 1.84474 Alpha virt. eigenvalues -- 1.85482 1.86019 1.86317 1.87495 1.88439 Alpha virt. eigenvalues -- 1.89635 1.90092 1.90663 1.91287 1.91838 Alpha virt. eigenvalues -- 1.91906 1.92148 1.92752 1.93218 1.94755 Alpha virt. eigenvalues -- 1.95154 1.96257 1.96947 1.97104 1.97860 Alpha virt. eigenvalues -- 1.98969 1.99633 2.01570 2.02387 2.03235 Alpha virt. eigenvalues -- 2.04235 2.04387 2.04973 2.05237 2.06637 Alpha virt. eigenvalues -- 2.07881 2.08186 2.08846 2.09599 2.10459 Alpha virt. eigenvalues -- 2.11196 2.11449 2.13332 2.13901 2.14580 Alpha virt. eigenvalues -- 2.17789 2.18868 2.20450 2.21191 2.22444 Alpha virt. eigenvalues -- 2.23812 2.24256 2.24559 2.25964 2.26344 Alpha virt. eigenvalues -- 2.26708 2.27210 2.27978 2.28979 2.30287 Alpha virt. eigenvalues -- 2.30600 2.30977 2.31735 2.32848 2.33286 Alpha virt. eigenvalues -- 2.35126 2.35733 2.36660 2.37807 2.38644 Alpha virt. eigenvalues -- 2.39719 2.40336 2.41363 2.41724 2.42285 Alpha virt. eigenvalues -- 2.43079 2.45317 2.46623 2.47197 2.48401 Alpha virt. eigenvalues -- 2.48923 2.49381 2.49548 2.50469 2.51177 Alpha virt. eigenvalues -- 2.52132 2.53932 2.55033 2.55873 2.57508 Alpha virt. eigenvalues -- 2.57946 2.58212 2.59574 2.60159 2.60250 Alpha virt. eigenvalues -- 2.61091 2.61776 2.62066 2.62491 2.63017 Alpha virt. eigenvalues -- 2.63738 2.66016 2.66472 2.67654 2.67965 Alpha virt. eigenvalues -- 2.70101 2.70772 2.71146 2.71964 2.73067 Alpha virt. eigenvalues -- 2.74547 2.75941 2.77930 2.78433 2.79174 Alpha virt. eigenvalues -- 2.81019 2.82066 2.82223 2.83072 2.85058 Alpha virt. eigenvalues -- 2.85942 2.86243 2.87201 2.89768 2.92876 Alpha virt. eigenvalues -- 2.93425 2.95521 2.96165 2.97152 2.98033 Alpha virt. eigenvalues -- 3.00961 3.01837 3.05602 3.08479 3.09823 Alpha virt. eigenvalues -- 3.10833 3.11533 3.13267 3.15256 3.16878 Alpha virt. eigenvalues -- 3.18006 3.22950 3.23364 3.25054 3.25396 Alpha virt. eigenvalues -- 3.30858 3.31257 3.32317 3.35943 3.37057 Alpha virt. eigenvalues -- 3.41192 3.42282 3.44379 3.46869 3.47647 Alpha virt. eigenvalues -- 3.50816 3.51188 3.51799 3.52916 3.54905 Alpha virt. eigenvalues -- 3.57698 3.59220 3.62540 3.80717 3.86339 Alpha virt. eigenvalues -- 3.89863 4.03624 4.11660 4.14324 4.16190 Alpha virt. eigenvalues -- 4.17140 4.17729 4.21870 4.22946 4.23247 Alpha virt. eigenvalues -- 4.25081 4.27000 4.31287 4.36358 4.40972 Alpha virt. eigenvalues -- 4.44010 4.44924 4.49678 4.51329 4.52266 Alpha virt. eigenvalues -- 4.52699 4.56976 4.60486 4.68684 4.72935 Alpha virt. eigenvalues -- 4.72975 4.84717 4.95784 5.00339 5.34889 Alpha virt. eigenvalues -- 5.75582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.387835 -0.000070 -0.000000 0.000080 0.000089 -0.080798 2 F -0.000070 9.159549 -0.000001 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-0.000878 -0.000000 4 O 0.000151 0.283246 0.017491 0.000000 0.000004 0.000001 5 N 0.000001 -0.006193 0.000040 -0.000000 -0.000001 -0.041354 6 N 0.000071 -0.000022 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043203 -0.000038 0.000000 -0.000001 0.002581 8 N 0.000000 0.000237 -0.000001 -0.000000 0.000000 -0.025876 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004502 -0.021698 -0.009383 -0.000078 -0.000089 -0.000063 11 C -0.031398 0.006581 -0.000012 0.000001 0.000001 0.000008 12 C -0.000055 -0.007486 0.000495 0.000000 0.000001 0.001866 13 C -0.000021 -0.001344 -0.038409 0.003184 0.002309 -0.000040 14 C 0.390080 -0.000068 0.000258 0.000000 -0.000001 -0.000000 15 C -0.003017 -0.000084 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000026 0.000036 0.003556 -0.026854 0.000504 -0.000608 17 C 0.000020 0.000285 0.371401 0.000092 -0.025892 0.000000 18 C -0.000055 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000223 0.363914 0.004054 -0.000052 20 C 0.000002 -0.000060 -0.024813 0.003940 0.373175 0.000007 21 C 0.000000 0.000851 -0.000004 -0.000002 -0.000000 0.391139 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001971 -0.025399 -0.033175 0.000002 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000270 0.000025 -0.000000 0.000001 0.005755 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.004498 -0.000184 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000164 -0.000017 -0.000000 -0.000000 -0.000073 34 H -0.000008 0.000124 -0.000031 -0.000002 -0.000000 0.000585 35 H -0.027546 -0.000157 0.000035 -0.000000 -0.000000 0.000000 36 H -0.026698 -0.000041 -0.000054 -0.000001 -0.000003 -0.000000 37 H 0.554240 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344960 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518714 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.485302 -0.000117 0.000015 41 H 0.000000 0.000002 -0.003806 -0.000117 0.504407 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000015 -0.000000 0.457441 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000002 -0.000003 -0.000000 -0.000000 -0.000090 45 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029996 -0.000000 -0.000018 0.000088 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000003 0.000000 0.000071 -0.000000 -0.000000 5 N 0.000000 0.004568 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003612 0.000000 -0.000010 0.014711 0.000001 -0.000004 7 N 0.000000 -0.045476 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038412 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000718 0.000715 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000042 0.000000 0.000000 12 C 0.000001 -0.000130 0.000000 0.000000 0.000000 0.000000 13 C -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000019 -0.000000 -0.000000 15 C 0.002803 -0.000000 -0.000001 -0.000328 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000010 -0.000000 0.000000 -0.000000 0.000000 18 C -0.006944 0.000000 -0.008324 -0.008674 -0.000145 -0.000128 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006110 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365021 -0.000000 0.003754 0.000556 0.000002 0.000002 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.004244 0.000000 -0.034076 -0.037351 0.001445 0.001574 25 C 0.000000 0.404327 0.000000 -0.000000 0.000000 0.000000 26 C 0.001639 -0.000000 0.371984 0.003719 -0.024556 0.000436 27 C -0.000189 -0.000000 0.003898 0.375684 0.000513 -0.024788 28 C 0.000082 -0.000000 -0.028154 0.000479 0.375981 0.003298 29 C 0.000001 -0.000000 0.000546 -0.031730 0.003192 0.376569 30 C -0.000001 0.000000 0.002451 0.002583 -0.036467 -0.037135 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003434 -0.003622 32 H -0.000003 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000004 -0.000000 0.000002 0.000000 -0.000000 34 H 0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000168 0.000000 -0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000003 0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000090 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.459300 -0.000000 0.000430 -0.000006 0.000001 0.000000 44 H -0.000000 0.485648 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000430 -0.000000 0.533836 -0.000145 -0.003806 0.000017 46 H -0.000006 -0.000000 -0.000145 0.514862 0.000016 -0.003670 47 H 0.000001 -0.000000 -0.003806 0.000016 0.502607 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003670 -0.000137 0.504033 Mulliken charges: 1 1 S 0.294109 2 F -0.332715 3 F -0.329960 4 O -0.618002 5 N -0.264394 6 N -0.486151 7 N -0.338725 8 N -0.521018 9 N -0.534336 10 C 0.293572 11 C -0.123356 12 C -0.109019 13 C -0.022254 14 C -0.378907 15 C 0.061967 16 C 0.383327 17 C -0.156206 18 C 0.289157 19 C -0.284025 20 C -0.219344 21 C 0.251407 22 C -0.408110 23 C 0.423455 24 C 0.067378 25 C 0.205968 26 C -0.164517 27 C -0.155603 28 C -0.139119 29 C -0.133264 30 C 0.055778 31 C 0.271551 32 H 0.144452 33 H 0.182228 34 H 0.170688 35 H 0.153908 36 H 0.133249 37 H 0.143734 38 H 0.358931 39 H 0.163436 40 H 0.198120 41 H 0.179502 42 H 0.207304 43 H 0.208529 44 H 0.183434 45 H 0.157790 46 H 0.169142 47 H 0.184072 48 H 0.182841 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294109 2 F -0.332715 3 F -0.329960 4 O -0.259071 5 N -0.264394 6 N -0.486151 7 N -0.338725 8 N -0.521018 9 N -0.534336 10 C 0.293572 11 C 0.021096 12 C 0.243897 13 C -0.022254 14 C 0.051983 15 C 0.061967 16 C 0.383327 17 C 0.007230 18 C 0.289157 19 C -0.085905 20 C -0.039842 21 C 0.458711 22 C -0.199581 23 C 0.423455 24 C 0.067378 25 C 0.389402 26 C -0.006727 27 C 0.013539 28 C 0.044952 29 C 0.049577 30 C 0.055778 31 C 0.271551 APT charges: 1 1 S -0.226414 2 F -0.678966 3 F -0.732694 4 O -0.894419 5 N -0.310158 6 N -0.664391 7 N -0.421674 8 N -0.623910 9 N -0.669191 10 C 0.717130 11 C 0.080893 12 C 0.318097 13 C -0.261079 14 C 0.016665 15 C 0.499838 16 C 0.762329 17 C 0.062525 18 C 0.096246 19 C -0.275520 20 C -0.207414 21 C 0.403734 22 C -0.023160 23 C 0.890348 24 C 0.452907 25 C 0.337357 26 C -0.229495 27 C -0.252964 28 C 0.129755 29 C 0.156882 30 C -0.245842 31 C 0.604987 32 H -0.018787 33 H -0.027653 34 H 0.040863 35 H 0.028817 36 H -0.016966 37 H -0.023455 38 H 0.475216 39 H 0.099889 40 H 0.089965 41 H 0.055881 42 H 0.101489 43 H 0.112091 44 H 0.058977 45 H 0.041459 46 H 0.086825 47 H 0.043044 48 H 0.039944 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.226414 2 F -0.678966 3 F -0.732694 4 O -0.419203 5 N -0.310158 6 N -0.664391 7 N -0.421674 8 N -0.623910 9 N -0.669191 10 C 0.717130 11 C 0.062106 12 C 0.331307 13 C -0.261079 14 C 0.005061 15 C 0.499838 16 C 0.762329 17 C 0.162414 18 C 0.096246 19 C -0.185554 20 C -0.151533 21 C 0.505223 22 C 0.088931 23 C 0.890348 24 C 0.452907 25 C 0.396333 26 C -0.188037 27 C -0.166139 28 C 0.172799 29 C 0.196826 30 C -0.245842 31 C 0.604987 Electronic spatial extent (au): = 17571.3881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5025 Y= -2.9455 Z= 5.3209 Tot= 8.2016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -258.9405 YY= -188.2798 ZZ= -166.2092 XY= 0.0241 XZ= 27.8971 YZ= -4.8711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4640 YY= 16.1967 ZZ= 38.2673 XY= 0.0241 XZ= 27.8971 YZ= -4.8711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -680.5002 YYY= 23.5684 ZZZ= -36.0421 XYY= 10.4944 XXY= -109.1375 XXZ= 236.7268 XZZ= -28.3623 YZZ= 14.8023 YYZ= -38.0311 XYZ= 32.1390 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27059.4133 YYYY= -2551.6968 ZZZZ= -1999.3113 XXXY= -52.5571 XXXZ= 1963.7815 YYYX= 540.7498 YYYZ= -38.2634 ZZZX= 119.0836 ZZZY= 54.4493 XXYY= -3836.8456 XXZZ= -3531.9924 YYZZ= -785.3312 XXYZ= 20.0842 YYXZ= 75.0599 ZZXY= 52.5400 N-N= 3.101909413432D+03 E-N=-1.040612078946D+04 KE= 1.783671664322D+03 Exact polarizability: 537.608 43.708 222.752 -50.127 -49.183 391.163 Approx polarizability: 716.649 67.451 289.017 -90.007 -83.491 595.428 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0015 -0.0014 -0.0012 0.8825 4.4657 6.2211 Low frequencies --- 11.5483 22.0206 23.5916 Diagonal vibrational polarizability: 69.4837248 204.1260317 81.1232938 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 -- 11.3487 21.9072 23.5250 Red. masses -- 9.1592 5.7736 4.6907 Frc consts -- 0.0007 0.0016 0.0015 IR Inten -- 0.5785 0.4505 0.1530 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.08 0.01 -0.03 0.04 2 9 -0.04 -0.06 -0.04 0.08 -0.05 0.00 -0.04 -0.02 -0.02 3 9 0.07 -0.10 -0.16 -0.07 0.00 0.16 0.03 0.08 -0.09 4 8 0.01 0.13 0.09 -0.06 0.03 -0.09 0.04 -0.03 0.05 5 7 -0.12 -0.00 0.11 -0.00 -0.00 -0.02 0.03 -0.02 0.03 6 7 0.03 0.04 0.01 0.02 0.02 -0.07 -0.01 -0.05 0.02 7 7 -0.12 0.04 0.14 -0.05 0.01 -0.03 0.07 -0.02 0.05 8 7 -0.17 -0.06 0.11 -0.02 -0.03 0.04 0.05 0.01 0.00 9 7 0.07 -0.25 -0.09 0.11 -0.08 0.14 -0.08 0.08 -0.07 10 6 -0.01 0.06 0.05 -0.01 0.01 -0.07 0.01 -0.03 0.04 11 6 0.02 0.07 0.03 0.01 0.01 -0.11 -0.01 -0.04 0.04 12 6 -0.08 0.02 0.09 0.02 0.00 -0.06 -0.00 -0.04 0.04 13 6 0.01 0.02 -0.00 -0.02 0.00 -0.01 0.01 -0.01 0.00 14 6 0.05 0.10 0.01 0.03 0.06 -0.14 -0.03 -0.05 0.05 15 6 0.02 0.09 0.02 0.01 0.01 -0.09 -0.01 -0.05 0.04 16 6 -0.01 -0.04 -0.05 0.02 -0.02 0.02 -0.01 0.00 -0.02 17 6 0.05 0.05 -0.01 -0.08 0.03 0.01 0.05 0.01 -0.00 18 6 0.03 0.07 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.02 19 6 0.01 -0.08 -0.10 0.01 -0.03 0.08 -0.01 0.03 -0.05 20 6 0.07 0.01 -0.07 -0.10 0.03 0.07 0.05 0.04 -0.03 21 6 -0.15 -0.06 0.09 0.01 -0.02 0.01 0.02 -0.01 0.01 22 6 0.03 0.14 0.01 -0.03 0.02 -0.05 0.00 -0.01 0.02 23 6 0.05 -0.06 -0.11 -0.05 0.00 0.10 0.02 0.05 -0.06 24 6 0.04 0.01 -0.02 0.02 0.02 -0.01 -0.02 -0.00 -0.00 25 6 -0.16 0.00 0.14 -0.06 -0.01 0.01 0.08 0.00 0.03 26 6 0.04 0.03 -0.03 -0.04 0.17 0.04 -0.05 0.22 0.00 27 6 0.04 -0.08 -0.03 0.09 -0.14 -0.02 -0.00 -0.21 -0.02 28 6 0.05 -0.03 -0.05 -0.02 0.15 0.08 -0.07 0.24 -0.01 29 6 0.05 -0.15 -0.05 0.11 -0.17 0.02 -0.02 -0.19 -0.04 30 6 0.05 -0.12 -0.06 0.06 -0.02 0.07 -0.05 0.03 -0.04 31 6 0.06 -0.19 -0.08 0.08 -0.05 0.10 -0.06 0.06 -0.06 32 1 0.04 0.04 0.02 0.02 -0.02 -0.13 -0.02 -0.03 0.05 33 1 -0.10 0.06 0.13 0.02 0.02 -0.10 0.00 -0.06 0.07 34 1 -0.09 -0.02 0.06 0.06 -0.01 -0.05 -0.03 -0.04 0.03 35 1 0.02 0.14 0.01 0.05 0.08 -0.11 -0.03 -0.06 0.04 36 1 0.05 0.06 0.02 0.04 0.08 -0.16 -0.03 -0.05 0.06 37 1 0.09 0.11 -0.02 0.02 0.05 -0.17 -0.03 -0.05 0.05 38 1 -0.03 0.12 0.12 -0.06 0.03 -0.07 0.06 -0.03 0.05 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.07 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.05 -0.04 0.11 -0.03 0.03 -0.07 41 1 0.10 0.02 -0.07 -0.15 0.05 0.09 0.07 0.06 -0.04 42 1 -0.15 -0.11 0.06 0.05 -0.04 0.02 -0.01 -0.01 -0.01 43 1 0.03 0.17 0.01 -0.05 0.01 -0.03 0.01 -0.01 0.01 44 1 -0.17 0.02 0.16 -0.09 -0.00 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.32 0.06 -0.07 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.25 -0.06 0.02 -0.37 -0.03 47 1 0.05 -0.01 -0.05 -0.06 0.27 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.21 -0.06 0.17 -0.30 0.01 -0.00 -0.35 -0.06 4 5 6 A A A Frequencies -- 31.9904 36.2220 50.6801 Red. masses -- 8.4187 7.1161 8.2598 Frc consts -- 0.0051 0.0055 0.0125 IR Inten -- 0.5927 1.0049 0.7610 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.06 0.04 0.03 -0.02 0.00 -0.07 0.24 0.02 2 9 0.05 -0.26 -0.04 -0.02 0.24 0.03 -0.00 -0.10 -0.05 3 9 -0.05 0.28 0.07 0.01 0.19 0.00 -0.04 0.14 -0.01 4 8 0.02 -0.03 0.04 0.04 -0.04 -0.03 0.01 -0.12 -0.05 5 7 -0.04 -0.05 -0.02 -0.02 -0.05 0.01 0.03 -0.10 -0.01 6 7 0.03 -0.02 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.02 7 7 0.05 -0.02 0.01 -0.19 -0.10 -0.07 -0.05 -0.13 -0.05 8 7 -0.14 -0.16 -0.24 -0.15 -0.20 0.07 0.18 0.08 0.23 9 7 0.01 -0.00 -0.03 0.01 0.04 0.00 -0.01 -0.00 0.01 10 6 0.01 -0.05 0.03 0.04 -0.01 -0.02 0.00 -0.11 -0.05 11 6 0.03 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.10 -0.03 12 6 -0.05 -0.04 0.03 0.06 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.01 0.04 0.01 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.05 0.03 0.04 -0.11 -0.03 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.01 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.14 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.05 0.07 -0.09 -0.05 0.00 -0.06 -0.04 18 6 0.03 0.02 0.02 0.03 -0.03 -0.00 -0.03 0.05 -0.00 19 6 0.00 -0.01 0.01 -0.01 0.21 0.02 -0.02 0.01 -0.03 20 6 -0.04 0.24 0.07 0.06 -0.04 -0.04 -0.01 0.01 -0.03 21 6 -0.15 -0.13 -0.18 -0.01 -0.12 0.08 0.17 0.04 0.17 22 6 0.03 0.06 0.03 0.03 -0.03 0.00 -0.07 0.26 0.02 23 6 -0.03 0.17 0.05 0.02 0.12 -0.01 -0.03 0.05 -0.02 24 6 0.02 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.03 0.00 25 6 -0.01 -0.09 -0.12 -0.26 -0.19 -0.02 0.05 -0.03 0.10 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.01 0.05 0.01 0.03 -0.03 -0.00 -0.02 0.06 0.00 28 6 0.03 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 29 6 0.00 0.04 0.00 0.02 -0.02 -0.00 -0.02 0.06 0.01 30 6 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.02 0.02 0.02 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.02 0.02 0.01 -0.11 -0.04 33 1 -0.05 -0.03 0.09 0.06 0.06 -0.12 0.02 -0.12 -0.06 34 1 -0.10 -0.04 0.01 0.16 0.01 -0.00 0.03 -0.11 -0.04 35 1 0.04 -0.02 0.03 0.01 -0.07 0.02 0.05 -0.11 -0.02 36 1 0.05 -0.04 0.03 0.01 -0.04 0.03 0.05 -0.11 -0.05 37 1 0.05 -0.02 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.02 38 1 0.05 -0.02 0.07 -0.02 -0.06 -0.08 -0.01 -0.12 -0.07 39 1 -0.03 0.19 0.07 0.09 -0.20 -0.07 0.01 -0.09 -0.05 40 1 0.01 -0.07 -0.01 -0.04 0.33 0.04 -0.03 0.04 -0.03 41 1 -0.07 0.38 0.11 0.08 -0.11 -0.06 -0.01 0.03 -0.02 42 1 -0.24 -0.17 -0.24 0.11 -0.10 0.14 0.26 0.09 0.24 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.11 0.44 0.04 44 1 0.04 -0.09 -0.13 -0.40 -0.24 -0.06 0.01 -0.03 0.10 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.01 46 1 -0.01 0.07 0.02 0.03 -0.04 -0.00 -0.03 0.10 0.01 47 1 0.05 -0.06 -0.02 0.02 0.03 0.00 -0.00 -0.08 -0.00 48 1 -0.01 0.07 0.00 0.02 -0.02 -0.00 -0.02 0.09 0.01 7 8 9 A A A Frequencies -- 55.8076 65.8799 71.6637 Red. masses -- 10.3283 6.2576 7.0437 Frc consts -- 0.0190 0.0160 0.0213 IR Inten -- 1.1296 0.9619 0.9118 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.04 0.08 -0.04 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.05 0.16 0.06 -0.16 -0.02 0.03 3 9 0.02 -0.08 0.02 -0.01 -0.01 0.01 -0.08 0.09 -0.05 4 8 0.00 0.05 0.01 -0.01 -0.01 0.00 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.06 -0.09 -0.01 0.00 6 7 0.03 -0.20 -0.04 -0.01 -0.05 -0.05 0.00 0.04 -0.07 7 7 0.00 0.05 0.02 0.23 0.10 0.21 -0.02 -0.02 0.00 8 7 -0.05 -0.01 -0.04 -0.03 -0.16 -0.09 0.03 0.12 0.00 9 7 -0.06 0.46 0.10 0.03 -0.05 0.05 0.19 0.04 0.21 10 6 -0.00 0.05 0.01 -0.00 -0.04 -0.00 -0.07 -0.05 0.06 11 6 -0.01 0.03 -0.01 -0.01 -0.05 -0.05 -0.02 -0.01 0.09 12 6 -0.00 0.05 0.01 0.04 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.02 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.03 -0.02 -0.02 -0.07 -0.10 -0.09 0.15 15 6 -0.00 -0.01 -0.02 -0.01 -0.05 -0.05 0.03 0.03 -0.01 16 6 0.01 0.02 0.02 -0.03 0.07 0.03 -0.11 -0.02 0.02 17 6 -0.01 0.05 0.02 0.01 -0.10 -0.01 -0.03 -0.10 0.01 18 6 0.03 -0.18 -0.04 -0.03 0.04 -0.04 0.04 0.01 -0.11 19 6 0.02 -0.03 0.02 -0.03 0.08 0.04 -0.11 0.03 -0.01 20 6 -0.01 0.02 0.02 0.01 -0.11 -0.01 -0.02 -0.06 -0.02 21 6 -0.05 0.00 -0.03 -0.09 -0.21 -0.12 -0.06 0.08 0.00 22 6 -0.01 0.01 -0.02 -0.05 0.12 -0.03 0.11 -0.02 -0.10 23 6 0.01 -0.03 0.02 -0.01 -0.01 0.01 -0.07 0.02 -0.03 24 6 0.05 -0.27 -0.04 -0.03 0.04 -0.03 0.05 0.01 -0.11 25 6 -0.02 0.02 -0.01 0.17 0.03 0.12 0.04 0.06 0.00 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.02 0.02 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.01 0.06 -0.03 0.10 0.01 -0.10 28 6 0.03 -0.15 -0.01 -0.02 0.01 0.00 0.04 0.00 -0.02 29 6 0.05 -0.17 -0.02 -0.00 0.05 -0.01 0.13 0.01 -0.06 30 6 0.03 -0.07 0.00 -0.01 0.02 0.00 0.10 0.01 -0.01 31 6 -0.02 0.19 0.05 0.01 -0.02 0.02 0.14 0.03 0.08 32 1 -0.01 0.04 -0.01 -0.01 -0.07 -0.05 0.04 0.03 0.17 33 1 -0.01 0.05 0.01 0.05 -0.08 -0.00 -0.12 -0.05 0.10 34 1 -0.00 0.05 0.01 0.07 -0.08 0.02 -0.18 -0.02 0.04 35 1 -0.05 0.05 -0.03 -0.02 0.00 -0.06 -0.20 -0.12 0.05 36 1 -0.05 0.07 -0.01 -0.02 -0.01 -0.07 -0.14 -0.18 0.27 37 1 -0.05 0.04 -0.05 -0.01 -0.03 -0.10 -0.02 -0.05 0.18 38 1 0.01 0.06 0.02 0.05 0.01 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.17 -0.02 0.01 -0.15 0.02 40 1 0.03 -0.06 0.02 -0.05 0.16 0.05 -0.14 0.08 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.18 -0.03 0.01 -0.08 -0.03 42 1 -0.06 -0.02 -0.05 -0.24 -0.36 -0.27 -0.10 0.11 0.00 43 1 -0.02 0.08 -0.01 -0.06 0.20 -0.02 0.15 -0.05 -0.14 44 1 -0.02 0.03 -0.01 0.27 0.13 0.20 0.11 0.06 0.00 45 1 0.04 -0.28 -0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.07 46 1 0.08 -0.32 -0.06 -0.01 0.07 -0.04 0.13 0.01 -0.14 47 1 0.01 -0.10 0.01 -0.03 -0.01 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.01 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2578 116.9230 137.0811 Red. masses -- 5.6156 4.1338 7.9037 Frc consts -- 0.0270 0.0333 0.0875 IR Inten -- 3.1337 3.9184 6.6551 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 0.03 0.01 -0.00 0.02 0.00 -0.01 0.06 2 9 -0.03 -0.00 -0.02 0.09 -0.01 -0.07 0.15 -0.05 -0.02 3 9 -0.09 0.12 0.04 -0.01 -0.01 0.04 0.06 0.11 0.09 4 8 -0.07 0.02 -0.05 0.02 -0.07 -0.12 0.08 0.05 0.05 5 7 -0.09 -0.02 -0.05 -0.01 0.01 -0.06 -0.09 0.01 -0.04 6 7 0.06 0.08 0.07 -0.02 0.05 0.02 -0.06 -0.04 0.03 7 7 -0.00 0.06 0.03 -0.01 0.15 0.04 -0.05 0.04 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.03 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.04 0.36 10 6 -0.03 -0.03 -0.05 0.02 0.00 -0.08 0.04 0.02 0.01 11 6 0.07 0.02 -0.04 -0.02 0.02 0.05 0.01 0.00 0.01 12 6 -0.09 -0.02 -0.05 0.04 0.05 -0.12 -0.05 0.04 0.01 13 6 -0.02 -0.11 -0.05 0.02 0.01 -0.08 0.08 -0.04 -0.03 14 6 0.21 0.08 -0.07 -0.09 -0.17 0.20 0.12 0.08 -0.05 15 6 0.04 0.07 0.03 -0.01 0.04 0.03 -0.03 -0.03 0.06 16 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.06 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.03 -0.06 0.10 -0.13 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.03 -0.01 19 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.10 0.01 0.03 20 6 -0.03 -0.14 -0.04 -0.04 0.04 -0.02 0.09 -0.14 -0.02 21 6 -0.08 -0.00 -0.05 -0.03 -0.09 -0.03 -0.07 0.04 -0.03 22 6 0.03 -0.06 0.07 0.01 -0.02 0.01 0.00 -0.03 0.00 23 6 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.01 0.03 24 6 0.06 -0.03 0.08 -0.00 0.00 0.00 -0.09 -0.02 -0.08 25 6 0.05 0.13 0.08 -0.03 0.13 0.14 -0.02 0.08 0.02 26 6 0.08 -0.03 0.05 -0.00 -0.00 0.00 -0.08 -0.00 -0.10 27 6 0.03 -0.05 0.08 -0.00 -0.01 0.00 -0.14 -0.02 -0.08 28 6 0.07 -0.03 0.02 -0.00 -0.01 0.00 -0.11 0.01 -0.14 29 6 0.02 -0.06 0.04 -0.00 -0.02 0.00 -0.16 0.00 -0.12 30 6 0.03 -0.04 0.02 -0.00 -0.02 -0.00 -0.15 0.01 -0.14 31 6 -0.01 0.02 -0.06 -0.00 -0.00 0.00 -0.08 -0.01 0.00 32 1 0.06 -0.05 -0.09 -0.02 0.15 0.13 -0.04 -0.04 -0.06 33 1 -0.09 -0.01 -0.02 0.03 0.08 -0.19 -0.07 0.08 0.04 34 1 -0.10 -0.03 -0.06 0.12 0.04 -0.10 -0.07 0.04 0.00 35 1 0.26 0.14 0.01 -0.12 -0.31 0.08 0.21 0.13 0.06 36 1 0.26 0.05 -0.17 -0.12 -0.23 0.27 0.16 0.12 -0.16 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.09 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.03 0.03 0.03 39 1 -0.01 -0.26 -0.09 -0.05 0.05 -0.08 0.11 -0.18 -0.06 40 1 -0.06 0.14 0.04 0.07 -0.05 -0.00 0.09 0.06 0.05 41 1 -0.03 -0.19 -0.05 -0.07 0.06 -0.00 0.08 -0.19 -0.03 42 1 -0.14 -0.06 -0.10 -0.03 -0.22 -0.10 -0.10 0.03 -0.04 43 1 0.02 -0.13 0.08 0.03 -0.05 -0.00 0.03 -0.02 -0.02 44 1 0.13 0.20 0.15 -0.03 0.22 0.24 0.01 0.11 0.05 45 1 0.10 -0.01 0.06 -0.00 0.00 0.00 -0.06 -0.00 -0.10 46 1 0.02 -0.06 0.10 -0.00 -0.01 0.00 -0.16 -0.03 -0.05 47 1 0.08 -0.02 -0.00 0.00 -0.01 -0.00 -0.09 0.02 -0.17 48 1 -0.01 -0.07 0.04 -0.00 -0.02 -0.00 -0.19 0.00 -0.13 13 14 15 A A A Frequencies -- 143.2717 156.3316 187.2860 Red. masses -- 8.1378 6.1383 6.6713 Frc consts -- 0.0984 0.0884 0.1379 IR Inten -- 6.4867 3.6516 0.1953 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.06 0.04 0.05 0.05 0.10 -0.02 0.06 0.00 2 9 -0.06 0.02 0.00 -0.11 0.07 0.00 -0.03 -0.19 -0.03 3 9 -0.03 -0.05 -0.05 -0.06 -0.10 -0.06 -0.06 0.13 -0.02 4 8 -0.05 -0.04 -0.05 -0.06 -0.06 -0.08 -0.10 0.09 -0.06 5 7 0.11 -0.02 0.04 0.04 -0.00 -0.03 0.23 0.14 0.10 6 7 -0.07 0.29 0.07 0.04 -0.12 0.07 -0.01 0.06 0.01 7 7 0.07 -0.05 0.00 0.01 0.02 -0.01 0.10 0.09 0.03 8 7 0.05 -0.10 -0.00 0.01 -0.05 0.03 -0.01 -0.15 -0.03 9 7 0.01 0.23 0.19 0.11 -0.13 0.11 0.00 -0.06 0.02 10 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.04 -0.03 0.09 -0.01 11 6 0.01 0.01 0.01 0.03 0.00 0.01 -0.02 0.12 0.02 12 6 0.07 -0.04 -0.01 0.04 -0.00 -0.06 0.13 0.07 -0.00 13 6 -0.04 0.02 0.01 -0.06 0.01 -0.01 -0.04 0.02 0.03 14 6 0.16 0.02 0.00 0.20 0.05 -0.01 -0.07 0.06 0.06 15 6 -0.02 0.10 0.06 0.02 0.00 0.08 -0.02 0.11 0.01 16 6 -0.05 0.01 -0.00 -0.08 0.03 -0.01 -0.03 -0.06 -0.01 17 6 -0.05 0.07 0.02 -0.10 0.11 0.02 0.00 -0.14 -0.01 18 6 -0.05 0.25 0.04 0.06 -0.16 0.03 0.01 -0.05 0.00 19 6 -0.04 -0.01 -0.02 -0.07 -0.01 -0.03 -0.04 -0.05 -0.03 20 6 -0.05 0.07 0.01 -0.10 0.14 0.02 0.03 -0.21 -0.05 21 6 0.10 -0.06 0.03 0.04 -0.05 -0.01 0.17 -0.00 0.06 22 6 -0.00 0.12 0.03 0.08 -0.12 0.04 0.01 -0.10 -0.00 23 6 -0.04 0.01 -0.02 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 -0.05 0.12 -0.01 0.04 -0.10 -0.01 0.01 -0.06 0.00 25 6 0.03 -0.10 -0.02 -0.00 -0.00 0.02 -0.04 -0.09 -0.04 26 6 -0.01 -0.00 -0.05 0.05 -0.00 -0.04 0.00 -0.03 0.00 27 6 -0.05 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.03 0.00 28 6 0.01 -0.18 -0.09 -0.00 0.12 -0.07 -0.01 0.04 -0.00 29 6 -0.03 -0.19 -0.08 -0.06 0.10 -0.04 -0.03 0.03 0.00 30 6 -0.01 -0.23 -0.10 -0.04 0.14 -0.07 -0.03 0.06 -0.00 31 6 -0.01 -0.06 -0.02 -0.00 0.05 -0.03 -0.02 0.03 0.00 32 1 -0.00 -0.03 -0.03 -0.01 -0.04 -0.05 -0.01 0.15 0.05 33 1 0.09 -0.08 -0.06 0.05 -0.02 -0.11 0.18 -0.05 -0.07 34 1 0.10 -0.05 -0.01 0.08 0.00 -0.05 0.15 0.07 0.01 35 1 0.25 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.03 -0.12 0.27 0.15 -0.23 -0.10 -0.06 0.19 37 1 0.12 0.02 0.04 0.06 -0.00 0.03 0.06 0.12 0.07 38 1 -0.01 -0.03 -0.03 -0.03 -0.05 -0.09 -0.10 0.10 -0.03 39 1 -0.05 0.09 0.02 -0.12 0.16 0.02 0.02 -0.19 -0.02 40 1 -0.04 -0.04 -0.03 -0.06 -0.05 -0.04 -0.05 -0.02 -0.03 41 1 -0.04 0.10 0.01 -0.10 0.20 0.03 0.07 -0.29 -0.08 42 1 0.13 -0.05 0.05 0.06 -0.08 -0.02 0.25 0.00 0.10 43 1 0.02 0.04 0.01 0.10 -0.13 0.03 0.02 -0.18 -0.01 44 1 -0.01 -0.13 -0.04 -0.03 0.02 0.04 -0.17 -0.17 -0.11 45 1 0.00 0.05 -0.04 0.09 -0.03 -0.04 0.01 -0.03 0.00 46 1 -0.08 0.03 -0.00 -0.03 -0.07 0.02 -0.01 -0.05 0.01 47 1 0.04 -0.23 -0.12 0.01 0.17 -0.09 -0.01 0.06 -0.01 48 1 -0.04 -0.25 -0.09 -0.11 0.13 -0.04 -0.04 0.04 0.00 16 17 18 A A A Frequencies -- 201.1512 211.4423 221.9588 Red. masses -- 4.1909 2.7506 1.6533 Frc consts -- 0.0999 0.0725 0.0480 IR Inten -- 4.4673 3.0184 0.8329 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 -0.00 0.06 0.02 0.03 0.02 0.02 0.00 2 9 -0.10 -0.07 0.12 0.05 0.00 -0.04 -0.01 0.02 0.03 3 9 0.06 0.06 -0.10 -0.02 -0.01 0.03 0.03 0.01 -0.02 4 8 -0.04 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.02 0.07 -0.10 0.01 0.00 0.04 -0.00 -0.01 -0.03 6 7 -0.01 -0.06 -0.02 -0.08 0.02 -0.02 -0.03 0.03 -0.02 7 7 -0.04 0.15 -0.06 0.02 -0.03 0.03 -0.01 0.01 -0.02 8 7 -0.04 -0.00 0.04 0.00 -0.01 -0.01 0.01 -0.00 0.01 9 7 -0.03 0.02 -0.03 -0.07 -0.01 -0.09 -0.05 -0.02 -0.02 10 6 0.01 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.02 0.00 11 6 0.00 -0.04 0.00 -0.03 0.01 0.04 0.01 -0.01 0.01 12 6 0.07 0.09 -0.07 -0.01 -0.01 0.02 0.01 0.00 -0.02 13 6 0.00 -0.04 0.12 -0.00 0.02 -0.04 0.01 -0.02 0.02 14 6 0.01 0.04 -0.06 0.10 0.01 0.05 0.09 0.02 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.05 -0.01 0.04 0.01 16 6 -0.03 -0.06 0.09 0.01 0.01 -0.03 0.00 -0.02 0.02 17 6 0.06 -0.02 0.11 -0.01 -0.00 -0.04 0.02 0.01 0.02 18 6 -0.02 0.02 -0.03 -0.04 -0.01 -0.09 -0.02 -0.01 -0.04 19 6 -0.02 -0.05 0.01 0.01 0.01 -0.00 0.01 -0.03 0.00 20 6 0.09 0.00 0.05 -0.02 -0.02 -0.02 0.02 0.04 0.02 21 6 0.02 -0.02 -0.05 0.00 0.01 0.02 0.01 -0.02 -0.01 22 6 -0.01 0.06 -0.02 0.04 -0.02 -0.07 0.02 -0.03 -0.04 23 6 0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.00 24 6 -0.02 0.03 -0.02 -0.05 -0.01 -0.09 -0.03 -0.02 -0.04 25 6 -0.08 0.11 0.04 0.01 -0.03 -0.01 -0.00 0.01 0.01 26 6 -0.03 0.01 -0.00 -0.10 -0.03 -0.01 -0.06 -0.02 -0.00 27 6 0.01 0.02 -0.02 0.02 0.00 -0.08 -0.01 -0.01 -0.04 28 6 -0.01 -0.02 0.03 -0.07 -0.02 0.09 -0.05 -0.01 0.04 29 6 0.03 -0.01 0.01 0.06 0.02 0.02 0.01 0.01 0.01 30 6 0.02 -0.03 0.03 0.01 0.00 0.10 -0.02 0.01 0.05 31 6 0.01 -0.02 0.02 0.00 -0.00 0.08 -0.03 0.00 0.05 32 1 -0.02 -0.06 -0.02 -0.06 0.01 0.01 0.02 -0.04 -0.01 33 1 0.07 0.11 -0.13 -0.01 -0.03 0.03 0.01 0.01 -0.04 34 1 0.10 0.16 -0.02 -0.01 -0.03 0.01 0.03 0.02 -0.01 35 1 0.32 -0.07 0.14 0.49 -0.16 0.28 -0.32 0.30 -0.18 36 1 0.06 0.38 -0.31 0.20 0.32 -0.30 0.04 -0.44 0.26 37 1 -0.34 -0.10 -0.05 -0.28 -0.12 0.17 0.60 0.21 -0.11 38 1 -0.03 -0.09 -0.10 0.03 -0.00 0.01 0.00 -0.02 -0.01 39 1 0.10 -0.04 0.15 -0.02 -0.01 -0.05 0.02 0.02 0.04 40 1 -0.06 -0.05 -0.03 0.02 0.02 0.01 0.00 -0.04 -0.01 41 1 0.13 0.03 0.04 -0.03 -0.04 -0.02 0.02 0.07 0.03 42 1 0.07 -0.10 -0.07 -0.01 0.03 0.03 0.01 -0.04 -0.02 43 1 -0.01 0.12 -0.02 0.09 -0.05 -0.11 0.05 -0.05 -0.06 44 1 -0.13 0.16 0.10 0.02 -0.05 -0.03 -0.00 0.03 0.03 45 1 -0.06 0.01 -0.00 -0.18 -0.04 -0.02 -0.10 -0.03 -0.01 46 1 0.02 0.04 -0.04 0.06 0.01 -0.14 0.01 -0.01 -0.06 47 1 -0.03 -0.04 0.05 -0.11 -0.02 0.15 -0.07 -0.01 0.07 48 1 0.06 -0.01 0.01 0.15 0.04 0.03 0.05 0.02 0.01 19 20 21 A A A Frequencies -- 238.2000 239.6426 278.8501 Red. masses -- 5.5789 5.9255 6.6931 Frc consts -- 0.1865 0.2005 0.3066 IR Inten -- 0.7085 0.3668 0.4420 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.03 0.07 -0.09 0.06 -0.12 -0.03 -0.07 0.06 2 9 0.06 -0.21 -0.09 0.01 -0.14 0.07 0.05 0.01 -0.01 3 9 -0.00 -0.17 -0.03 0.12 -0.09 -0.07 0.01 0.01 -0.01 4 8 0.02 -0.04 0.01 -0.04 -0.00 -0.05 0.02 -0.12 0.01 5 7 0.03 0.04 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 -0.03 6 7 -0.01 -0.10 0.03 0.02 0.18 -0.05 -0.11 0.20 0.06 7 7 -0.00 0.06 -0.01 -0.01 -0.07 0.00 -0.00 -0.02 -0.01 8 7 -0.03 -0.01 0.01 0.02 0.02 0.00 0.01 -0.01 0.02 9 7 -0.00 0.03 -0.02 -0.01 -0.06 0.03 0.11 -0.14 -0.06 10 6 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.03 0.03 11 6 -0.01 -0.04 0.02 0.03 0.04 -0.03 -0.06 -0.03 0.03 12 6 0.00 0.02 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 -0.01 13 6 -0.02 0.05 -0.02 0.01 -0.00 0.07 -0.01 0.01 -0.00 14 6 -0.03 0.06 -0.06 0.10 -0.12 0.09 -0.10 0.11 -0.07 15 6 -0.00 -0.09 0.05 0.01 0.16 -0.08 -0.07 0.03 0.05 16 6 -0.04 0.14 0.00 -0.00 0.07 0.10 0.00 -0.00 -0.00 17 6 -0.03 0.00 -0.03 0.06 0.01 0.07 0.01 0.00 -0.01 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.15 0.03 19 6 -0.09 0.36 0.08 -0.03 0.23 0.09 0.01 -0.01 0.01 20 6 -0.02 -0.05 -0.03 0.08 0.03 0.04 0.01 -0.01 -0.00 21 6 0.02 -0.00 -0.01 -0.04 -0.02 -0.01 -0.00 -0.03 -0.01 22 6 0.03 0.06 0.01 -0.04 -0.11 -0.03 -0.07 0.18 0.04 23 6 -0.06 0.11 0.02 0.05 0.10 0.04 0.01 -0.01 0.00 24 6 -0.01 0.03 -0.02 0.02 -0.06 0.02 0.01 -0.12 -0.03 25 6 -0.04 0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.02 26 6 -0.02 0.03 -0.01 0.02 -0.05 0.01 0.06 -0.22 -0.06 27 6 0.01 0.03 -0.02 -0.02 -0.06 0.02 0.08 -0.21 -0.04 28 6 -0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 0.03 -0.02 29 6 0.03 -0.00 0.00 -0.05 0.01 -0.00 0.06 0.01 -0.01 30 6 0.03 -0.03 0.01 -0.05 0.06 -0.01 0.02 0.26 0.00 31 6 0.02 -0.02 0.01 -0.05 0.04 -0.00 0.05 0.22 -0.00 32 1 -0.03 -0.07 -0.02 0.08 0.06 0.02 -0.06 -0.07 0.00 33 1 0.01 -0.01 -0.01 -0.04 0.01 0.03 0.00 0.01 -0.05 34 1 -0.02 0.04 -0.01 -0.03 -0.07 -0.02 0.04 0.02 0.01 35 1 -0.28 0.27 -0.15 0.32 -0.34 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.13 0.12 0.16 -0.03 -0.07 -0.12 0.19 -0.05 37 1 0.25 0.14 -0.22 -0.10 -0.14 0.32 -0.12 0.06 -0.22 38 1 0.02 -0.04 -0.03 -0.04 -0.00 -0.03 0.07 -0.11 -0.04 39 1 -0.02 -0.10 -0.06 0.10 -0.05 0.09 0.01 -0.01 -0.01 40 1 -0.09 0.40 0.10 -0.06 0.25 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.07 0.11 -0.08 0.01 0.00 -0.02 -0.00 42 1 0.04 -0.02 -0.01 -0.07 -0.01 -0.02 -0.00 -0.05 -0.02 43 1 0.04 0.14 -0.00 -0.06 -0.25 -0.01 -0.06 0.16 0.03 44 1 -0.07 0.04 0.02 0.08 0.01 0.02 0.02 0.02 0.04 45 1 -0.03 0.03 -0.01 0.03 -0.07 0.01 0.10 -0.36 -0.07 46 1 0.02 0.05 -0.03 -0.03 -0.10 0.04 0.13 -0.31 -0.08 47 1 -0.01 -0.03 0.03 0.00 0.05 -0.03 -0.00 0.03 0.01 48 1 0.04 -0.01 0.00 -0.07 0.02 -0.00 0.05 -0.00 -0.01 22 23 24 A A A Frequencies -- 285.2703 289.2068 302.6238 Red. masses -- 8.1692 4.0911 7.8428 Frc consts -- 0.3917 0.2016 0.4232 IR Inten -- 0.7829 0.1782 5.0425 Atom AN X Y Z X Y Z X Y Z 1 16 0.22 -0.05 -0.07 -0.07 -0.08 -0.06 -0.03 0.07 -0.08 2 9 -0.08 -0.00 -0.00 -0.04 -0.00 -0.01 -0.19 -0.05 -0.01 3 9 -0.05 -0.03 0.03 -0.04 -0.01 0.03 -0.10 -0.05 0.14 4 8 -0.00 0.13 -0.01 0.07 0.05 0.09 0.39 -0.15 0.22 5 7 0.00 -0.00 -0.01 0.06 0.12 0.05 0.05 0.01 -0.12 6 7 0.15 0.01 -0.06 -0.00 -0.07 -0.03 0.02 0.13 -0.03 7 7 -0.00 0.01 -0.01 0.00 0.11 0.02 -0.01 0.07 -0.09 8 7 0.00 0.00 -0.00 -0.06 0.00 -0.02 0.01 -0.05 0.06 9 7 -0.19 -0.12 0.11 0.04 -0.02 -0.02 -0.03 -0.00 0.02 10 6 0.05 0.03 -0.03 0.01 0.00 0.02 0.06 -0.03 0.07 11 6 0.11 0.03 -0.04 0.01 -0.05 -0.01 0.01 -0.01 0.05 12 6 0.00 -0.01 -0.00 -0.01 0.04 0.04 -0.00 0.01 0.02 13 6 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.04 0.03 -0.02 14 6 -0.07 -0.04 -0.01 0.23 -0.16 0.09 -0.03 0.10 -0.03 15 6 0.15 -0.04 -0.07 -0.00 -0.07 -0.02 0.02 0.10 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.05 17 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 18 6 0.08 0.10 -0.01 -0.03 0.03 -0.00 0.02 -0.01 -0.01 19 6 -0.01 0.02 -0.02 -0.01 -0.00 -0.02 -0.00 0.01 -0.05 20 6 -0.03 0.01 -0.00 -0.02 -0.00 -0.01 -0.04 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.03 0.08 0.03 0.07 -0.08 -0.05 22 6 0.12 0.26 -0.00 -0.10 0.13 0.01 0.02 -0.14 -0.03 23 6 -0.04 0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.03 24 6 0.05 -0.04 0.03 -0.00 -0.02 -0.01 0.02 -0.00 0.02 25 6 -0.01 0.00 -0.01 -0.07 0.03 -0.03 -0.04 0.05 0.04 26 6 0.00 -0.12 0.08 0.01 -0.04 -0.02 0.01 0.01 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.00 0.03 28 6 -0.06 -0.01 0.07 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.14 -0.04 0.02 0.02 -0.00 -0.01 -0.03 -0.00 0.00 30 6 -0.20 0.07 0.07 0.02 0.05 -0.01 -0.03 -0.02 -0.00 31 6 -0.23 0.05 0.08 0.03 0.05 -0.01 -0.03 -0.02 -0.00 32 1 0.13 0.08 0.01 0.00 -0.05 -0.02 0.07 -0.07 0.07 33 1 -0.00 -0.01 0.07 0.01 -0.03 0.08 0.00 -0.05 0.13 34 1 -0.05 -0.03 -0.03 -0.07 0.07 0.04 -0.15 0.08 0.01 35 1 -0.03 -0.19 -0.06 0.25 -0.16 0.10 0.00 0.15 0.03 36 1 -0.11 0.11 0.04 0.31 -0.42 0.01 -0.04 0.23 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.04 0.28 -0.11 0.03 -0.14 38 1 -0.06 0.12 0.04 0.03 0.03 0.07 0.39 -0.17 -0.01 39 1 -0.04 0.00 -0.02 -0.02 0.01 -0.02 -0.04 0.00 -0.04 40 1 0.00 0.03 -0.00 0.00 -0.01 -0.01 0.03 0.01 -0.03 41 1 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.00 -0.03 -0.04 42 1 0.01 -0.00 -0.01 0.06 0.09 0.05 0.14 -0.17 -0.07 43 1 0.11 0.38 -0.01 -0.14 0.23 0.04 0.02 -0.27 -0.03 44 1 -0.01 0.00 -0.00 -0.13 -0.01 -0.06 -0.10 0.10 0.11 45 1 -0.01 -0.22 0.07 0.03 -0.08 -0.02 0.01 0.04 0.03 46 1 -0.12 -0.20 0.11 0.04 -0.05 -0.03 -0.03 0.01 0.05 47 1 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 48 1 -0.10 -0.04 0.02 0.02 -0.01 -0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 315.8588 337.0928 366.0773 Red. masses -- 7.6129 7.2317 5.4252 Frc consts -- 0.4475 0.4842 0.4284 IR Inten -- 1.2517 12.4690 4.4300 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.03 0.11 -0.00 0.02 -0.01 -0.00 -0.04 -0.03 2 9 -0.22 -0.07 0.08 0.25 0.10 -0.06 0.05 -0.04 -0.01 3 9 0.01 -0.03 0.13 -0.02 0.02 -0.19 -0.09 0.10 -0.15 4 8 0.01 0.37 -0.01 -0.07 0.19 0.25 0.13 0.02 -0.01 5 7 -0.01 -0.12 -0.17 0.09 -0.02 -0.19 -0.10 -0.12 -0.04 6 7 -0.07 -0.03 0.06 -0.00 0.03 -0.01 0.02 -0.06 -0.01 7 7 -0.02 -0.06 -0.12 -0.00 0.07 -0.16 -0.03 -0.13 -0.02 8 7 0.09 -0.04 0.06 0.05 -0.08 0.07 0.05 0.03 0.01 9 7 0.05 0.01 -0.05 -0.00 -0.00 0.01 -0.00 0.00 0.00 10 6 0.08 0.09 -0.10 -0.08 -0.07 0.11 0.07 0.09 0.00 11 6 -0.00 0.07 -0.07 -0.00 -0.05 0.02 -0.01 0.07 0.02 12 6 -0.01 -0.07 -0.05 -0.06 -0.06 0.05 0.13 0.08 -0.02 13 6 0.06 0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.20 0.08 14 6 -0.03 -0.06 0.03 -0.01 -0.04 0.02 0.06 0.03 0.07 15 6 -0.05 -0.03 0.07 0.00 0.01 -0.01 0.01 0.00 -0.00 16 6 0.03 0.01 0.01 -0.04 -0.04 0.00 -0.04 0.07 0.03 17 6 0.03 0.02 0.01 -0.04 -0.04 0.01 -0.09 0.11 0.08 18 6 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 19 6 0.06 0.04 -0.03 -0.09 -0.02 0.08 -0.06 -0.05 0.05 20 6 0.03 0.00 -0.03 -0.06 0.02 0.08 -0.03 -0.20 0.05 21 6 0.06 -0.14 -0.08 0.14 -0.12 -0.09 -0.07 -0.07 -0.03 22 6 -0.03 0.02 0.03 0.01 -0.03 -0.01 -0.02 0.06 0.00 23 6 0.04 0.01 -0.01 -0.07 -0.00 0.05 -0.09 -0.13 0.02 24 6 -0.04 -0.00 -0.06 0.01 -0.00 0.01 0.00 -0.00 -0.00 25 6 0.03 0.01 0.03 -0.03 0.05 0.03 0.07 -0.01 0.03 26 6 -0.04 -0.01 -0.06 0.01 0.00 0.01 -0.00 0.00 -0.00 27 6 0.03 0.01 -0.06 -0.00 -0.00 0.01 -0.00 0.01 -0.00 28 6 -0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 29 6 0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 30 6 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 31 6 0.08 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 32 1 -0.12 0.19 -0.09 0.05 -0.09 0.04 -0.03 0.11 0.02 33 1 -0.03 -0.08 0.15 -0.02 -0.19 0.09 0.09 0.29 -0.19 34 1 -0.19 -0.11 -0.13 -0.21 0.16 0.10 0.35 0.04 0.04 35 1 -0.04 -0.17 -0.04 0.07 -0.09 0.05 0.06 0.05 0.07 36 1 -0.04 -0.09 0.07 0.00 0.05 -0.04 0.09 -0.07 0.05 37 1 -0.05 -0.04 0.13 -0.11 -0.08 0.03 0.14 0.08 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.04 0.04 0.03 -0.05 -0.02 -0.01 -0.14 0.18 0.06 40 1 0.05 0.06 -0.03 -0.08 -0.00 0.11 -0.00 -0.07 0.10 41 1 0.06 -0.00 -0.04 -0.10 0.04 0.10 -0.01 -0.31 0.02 42 1 0.09 -0.22 -0.12 0.24 -0.25 -0.12 -0.13 -0.08 -0.07 43 1 -0.02 0.04 0.02 0.01 -0.06 -0.01 -0.04 0.12 0.02 44 1 0.04 0.08 0.11 -0.12 0.12 0.12 0.16 0.04 0.06 45 1 -0.06 -0.02 -0.06 0.02 0.01 0.01 -0.00 -0.01 -0.00 46 1 0.06 0.01 -0.12 -0.01 -0.00 0.02 -0.00 0.01 -0.00 47 1 -0.05 -0.02 0.05 0.01 0.00 -0.01 -0.00 0.01 0.00 48 1 0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 392.1030 403.1894 405.9583 Red. masses -- 6.3454 4.8818 3.0579 Frc consts -- 0.5748 0.4676 0.2969 IR Inten -- 0.8672 5.5399 0.3196 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.06 0.01 0.01 0.01 2 9 -0.01 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 9 -0.04 -0.00 -0.21 -0.02 -0.07 -0.05 0.01 0.01 0.00 4 8 0.23 0.08 -0.04 0.04 0.02 -0.02 0.00 -0.00 0.00 5 7 0.00 0.06 0.09 -0.01 -0.03 0.01 0.00 0.01 0.00 6 7 -0.00 0.09 0.07 0.04 -0.08 -0.02 -0.01 0.01 0.00 7 7 0.01 0.04 0.08 0.01 -0.05 0.01 -0.00 0.01 -0.00 8 7 -0.06 0.03 -0.04 0.03 -0.01 0.00 -0.01 0.00 -0.00 9 7 0.00 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 10 6 0.12 0.01 -0.12 0.04 0.04 0.00 -0.01 -0.01 -0.01 11 6 0.07 -0.04 -0.15 0.03 0.15 0.13 -0.00 -0.02 -0.03 12 6 0.02 -0.00 -0.04 0.04 0.05 -0.03 -0.01 -0.01 0.00 13 6 0.06 -0.12 -0.02 0.06 -0.18 -0.04 -0.01 0.03 0.01 14 6 -0.06 -0.14 -0.14 -0.01 0.21 0.16 -0.00 -0.04 -0.03 15 6 0.01 -0.03 0.01 0.03 0.05 0.02 -0.01 -0.00 -0.00 16 6 0.03 -0.06 0.02 0.02 -0.08 -0.03 -0.00 0.01 0.01 17 6 -0.04 -0.13 0.02 0.03 -0.19 -0.04 -0.01 0.03 0.01 18 6 0.01 0.03 0.04 0.01 -0.03 0.01 0.00 -0.00 -0.00 19 6 -0.04 -0.02 0.09 -0.01 0.02 0.01 0.00 -0.00 0.00 20 6 -0.09 0.04 0.15 -0.05 0.16 0.06 0.01 -0.03 -0.01 21 6 -0.03 0.10 0.05 -0.00 -0.03 0.01 0.00 0.01 0.00 22 6 0.03 -0.09 0.04 -0.06 0.08 0.03 0.01 -0.03 -0.01 23 6 -0.11 0.01 0.10 -0.06 0.11 0.03 0.01 -0.02 -0.00 24 6 -0.03 0.01 -0.05 -0.01 -0.02 -0.03 0.00 0.01 0.01 25 6 -0.03 -0.00 -0.03 0.04 -0.03 0.01 -0.01 0.00 -0.00 26 6 -0.05 -0.00 -0.04 -0.02 -0.05 -0.03 0.04 -0.20 -0.02 27 6 0.00 -0.01 -0.06 -0.01 0.07 -0.03 -0.04 0.21 0.03 28 6 -0.03 -0.03 0.00 -0.04 0.07 0.00 -0.04 0.21 0.02 29 6 0.02 0.01 -0.02 0.02 -0.04 -0.02 0.04 -0.20 -0.02 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 6 0.02 0.02 0.04 0.02 -0.03 0.02 -0.00 -0.01 -0.00 32 1 0.00 0.00 -0.18 0.03 0.21 0.17 -0.01 -0.03 -0.03 33 1 0.01 0.02 0.01 0.04 0.10 -0.15 -0.01 -0.03 0.04 34 1 0.02 -0.10 -0.09 0.17 0.03 0.01 -0.05 -0.01 -0.01 35 1 -0.11 -0.28 -0.26 -0.00 0.27 0.20 -0.00 -0.05 -0.04 36 1 -0.13 -0.08 -0.01 -0.01 0.26 0.14 -0.00 -0.04 -0.02 37 1 -0.14 -0.16 -0.09 -0.01 0.19 0.09 -0.00 -0.04 -0.02 38 1 0.24 0.08 -0.01 -0.00 0.00 -0.05 0.01 -0.00 0.01 39 1 -0.09 -0.15 -0.04 0.04 -0.29 -0.08 -0.01 0.05 0.01 40 1 0.05 -0.02 0.18 0.02 -0.01 0.02 -0.00 0.00 0.00 41 1 -0.14 0.10 0.18 -0.06 0.25 0.08 0.00 -0.04 -0.01 42 1 -0.05 0.17 0.09 -0.02 -0.02 0.00 0.01 0.01 0.00 43 1 0.04 -0.17 0.03 -0.12 0.16 0.06 0.01 0.01 -0.01 44 1 -0.03 -0.06 -0.09 0.06 -0.03 0.01 -0.01 0.00 -0.00 45 1 -0.08 -0.00 -0.05 -0.03 -0.12 -0.04 0.10 -0.45 -0.04 46 1 0.03 -0.03 -0.10 -0.02 0.15 -0.04 -0.08 0.42 0.05 47 1 -0.05 -0.05 0.03 -0.06 0.13 0.03 -0.08 0.43 0.04 48 1 0.06 0.01 -0.02 0.05 -0.08 -0.02 0.08 -0.45 -0.04 31 32 33 A A A Frequencies -- 425.7937 447.3200 466.3622 Red. masses -- 2.5095 5.5655 5.0012 Frc consts -- 0.2681 0.6561 0.6409 IR Inten -- 3.3515 0.5118 1.6539 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 0.01 -0.08 -0.02 -0.02 -0.02 0.03 -0.02 2 9 0.00 -0.01 -0.04 0.03 0.02 -0.03 -0.00 0.01 -0.01 3 9 -0.05 -0.04 0.06 -0.02 0.02 0.03 -0.00 0.00 -0.01 4 8 -0.06 0.05 0.09 -0.06 -0.07 -0.00 -0.02 -0.00 -0.03 5 7 -0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 6 7 0.00 0.04 0.01 0.20 0.03 0.13 0.04 -0.12 -0.01 7 7 -0.02 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.00 8 7 0.00 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.01 -0.00 -0.06 0.00 -0.03 0.02 -0.11 -0.01 10 6 0.01 -0.03 0.08 0.01 -0.03 0.05 0.02 0.01 -0.00 11 6 0.03 -0.07 -0.02 0.13 0.01 -0.01 0.01 0.02 0.04 12 6 0.18 0.10 0.00 -0.04 -0.02 0.05 -0.02 -0.01 0.01 13 6 0.01 -0.03 0.03 -0.00 0.01 0.02 0.01 -0.01 -0.01 14 6 -0.00 -0.07 -0.05 -0.02 -0.00 -0.01 0.01 0.05 0.05 15 6 0.01 -0.04 -0.00 0.13 0.04 -0.01 0.03 -0.06 -0.00 16 6 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 17 6 0.03 -0.04 0.01 -0.01 0.11 0.04 -0.01 0.02 0.00 18 6 0.00 0.02 0.01 0.12 -0.01 0.17 -0.00 0.06 0.02 19 6 -0.02 0.01 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.01 20 6 0.01 0.04 -0.03 0.03 -0.07 -0.04 -0.00 -0.02 0.01 21 6 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 22 6 0.01 -0.06 0.01 -0.00 0.00 0.20 0.02 -0.15 -0.01 23 6 -0.02 0.04 -0.05 0.01 -0.06 -0.04 -0.00 -0.02 0.00 24 6 -0.01 0.02 -0.01 -0.02 -0.02 -0.16 -0.06 0.32 0.02 25 6 0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 26 6 -0.01 -0.01 -0.01 -0.11 -0.01 -0.13 -0.01 0.02 -0.01 27 6 -0.00 0.00 -0.01 -0.01 0.02 -0.20 -0.01 0.03 -0.01 28 6 -0.01 -0.01 -0.00 -0.08 0.00 0.01 0.03 -0.18 -0.02 29 6 0.01 -0.02 -0.01 0.06 0.04 -0.09 0.04 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 -0.02 0.03 -0.02 0.11 0.01 31 6 -0.00 0.02 0.01 0.03 -0.04 0.14 -0.05 0.28 0.04 32 1 0.04 -0.10 -0.02 0.21 -0.03 0.04 0.00 0.05 0.05 33 1 0.16 0.31 -0.44 -0.04 -0.07 0.17 -0.03 -0.04 0.10 34 1 0.58 0.23 0.21 -0.16 -0.01 0.01 -0.10 -0.04 -0.04 35 1 -0.00 -0.09 -0.06 -0.07 -0.09 -0.10 0.00 0.09 0.07 36 1 -0.02 -0.04 -0.03 -0.09 0.10 0.11 0.01 0.05 0.04 37 1 -0.03 -0.08 -0.06 -0.11 -0.05 -0.04 0.03 0.05 0.02 38 1 -0.15 0.03 0.11 -0.08 -0.08 -0.05 0.01 0.00 -0.01 39 1 0.05 -0.07 0.02 -0.04 0.21 0.06 -0.02 0.06 0.00 40 1 -0.04 -0.00 -0.09 -0.05 0.11 -0.01 0.01 0.05 0.03 41 1 0.08 0.07 -0.05 0.06 -0.07 -0.05 -0.00 -0.01 0.01 42 1 -0.08 0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.01 -0.00 43 1 0.01 -0.10 0.01 -0.15 -0.02 0.32 0.01 -0.15 0.01 44 1 0.06 0.02 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.00 45 1 -0.01 -0.03 -0.01 -0.25 -0.01 -0.14 0.03 -0.21 -0.03 46 1 0.00 -0.01 -0.02 0.03 0.06 -0.27 0.04 -0.19 -0.04 47 1 -0.01 -0.02 0.00 -0.13 0.01 0.07 0.09 -0.48 -0.04 48 1 0.02 -0.04 -0.01 0.18 0.09 -0.07 0.11 -0.48 -0.05 34 35 36 A A A Frequencies -- 478.3729 517.0840 528.6485 Red. masses -- 3.0233 6.0916 4.6631 Frc consts -- 0.4076 0.9596 0.7678 IR Inten -- 12.9620 7.3526 17.1861 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.02 2 9 0.02 -0.04 -0.01 0.22 -0.00 0.23 -0.02 -0.04 0.09 3 9 0.00 -0.02 0.00 -0.16 -0.04 0.02 0.18 0.03 0.02 4 8 0.00 -0.03 -0.00 0.07 0.01 -0.02 0.08 0.03 0.13 5 7 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 6 7 0.03 -0.01 0.02 -0.00 -0.02 -0.01 0.05 -0.06 0.05 7 7 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.00 0.03 8 7 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 9 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.01 10 6 -0.01 0.03 0.01 -0.00 0.02 -0.05 -0.17 -0.04 -0.07 11 6 -0.01 0.01 -0.04 -0.00 0.04 -0.03 -0.08 0.02 -0.03 12 6 -0.02 -0.00 0.04 -0.04 -0.03 -0.03 0.00 -0.01 -0.15 13 6 -0.05 0.19 0.05 -0.06 -0.04 0.10 -0.17 -0.01 -0.09 14 6 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.01 0.01 -0.01 -0.01 0.03 -0.00 -0.04 0.11 -0.01 16 6 -0.05 0.21 0.05 0.00 -0.04 0.19 -0.06 -0.01 0.08 17 6 0.04 -0.17 -0.04 -0.07 -0.05 0.10 -0.08 0.00 -0.14 18 6 0.02 0.00 0.03 -0.00 -0.01 -0.01 0.05 -0.04 0.05 19 6 0.03 -0.14 -0.04 0.02 0.05 -0.18 -0.03 -0.03 0.07 20 6 -0.02 0.09 0.02 -0.02 0.06 -0.23 -0.07 0.01 -0.10 21 6 -0.00 -0.02 -0.02 0.01 0.00 0.01 -0.00 0.01 0.02 22 6 0.01 -0.00 0.03 -0.00 0.01 -0.01 0.02 0.03 0.06 23 6 -0.02 0.11 0.02 -0.05 0.05 -0.24 0.11 0.02 0.04 24 6 -0.00 0.02 -0.02 -0.00 0.01 0.00 0.02 0.03 -0.03 25 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 26 6 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.02 -0.04 28 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.00 29 6 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.04 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 31 6 -0.00 0.01 0.02 -0.00 0.01 -0.00 -0.03 0.03 0.05 32 1 0.00 -0.01 -0.04 -0.01 0.05 -0.03 -0.03 -0.02 -0.01 33 1 -0.03 -0.03 0.16 -0.04 -0.06 0.08 0.04 0.01 -0.58 34 1 -0.13 -0.02 -0.00 -0.11 -0.07 -0.08 0.36 0.07 0.02 35 1 0.01 -0.07 -0.05 -0.00 -0.04 -0.02 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.07 37 1 0.02 -0.01 0.03 -0.01 0.01 0.04 -0.00 0.01 0.03 38 1 -0.20 -0.10 -0.22 0.36 0.10 0.15 0.20 0.07 0.19 39 1 0.12 -0.54 -0.13 0.08 -0.04 0.24 -0.01 0.00 -0.07 40 1 0.11 -0.54 -0.14 -0.20 0.04 -0.38 -0.13 -0.05 -0.04 41 1 0.01 -0.01 -0.01 0.23 0.14 -0.30 -0.25 -0.04 -0.04 42 1 -0.00 -0.04 -0.03 0.01 0.00 0.01 -0.00 0.04 0.03 43 1 -0.01 0.00 0.05 0.00 0.04 -0.01 -0.04 0.10 0.11 44 1 0.01 0.03 0.03 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 45 1 -0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.02 46 1 0.00 -0.01 -0.03 -0.00 -0.00 0.01 0.01 0.01 -0.04 47 1 -0.00 -0.03 0.00 0.00 -0.02 -0.00 0.04 -0.05 -0.02 48 1 0.03 -0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.03 -0.04 37 38 39 A A A Frequencies -- 540.7154 550.0294 568.8257 Red. masses -- 8.8603 1.2138 4.9425 Frc consts -- 1.5263 0.2164 0.9422 IR Inten -- 12.1502 165.5339 17.5857 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.04 -0.15 0.00 0.01 -0.02 0.00 -0.04 0.06 2 9 -0.00 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.03 -0.08 3 9 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.03 4 8 0.01 0.00 0.01 -0.04 -0.00 -0.04 0.01 -0.04 0.00 5 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 6 7 0.04 -0.00 0.04 0.00 0.01 0.01 0.00 -0.01 -0.04 7 7 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.01 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 9 7 0.28 0.07 -0.15 -0.01 0.00 -0.00 0.04 -0.11 -0.01 10 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 11 6 0.01 0.00 -0.01 -0.01 -0.02 0.02 0.03 0.06 -0.09 12 6 -0.00 -0.00 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 13 6 -0.02 0.00 -0.01 -0.01 0.02 0.01 -0.00 -0.02 0.04 14 6 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.05 15 6 0.01 0.02 -0.01 0.00 -0.04 0.00 -0.02 0.19 -0.02 16 6 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.06 -0.04 -0.04 17 6 -0.01 0.00 -0.02 0.03 -0.03 0.00 0.07 -0.01 0.05 18 6 -0.08 -0.04 0.12 0.00 0.01 0.01 0.01 -0.11 -0.03 19 6 -0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.07 -0.01 0.01 20 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.07 0.01 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 22 6 0.07 0.00 0.14 0.01 -0.01 0.01 -0.03 0.09 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.01 0.00 24 6 -0.25 -0.06 0.10 0.00 -0.00 -0.00 0.01 -0.12 -0.01 25 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 26 6 -0.26 -0.05 -0.01 0.00 -0.01 -0.00 -0.03 0.08 0.01 27 6 -0.17 -0.04 0.15 0.00 -0.00 -0.01 -0.03 0.10 0.02 28 6 -0.24 -0.05 -0.04 -0.00 0.01 -0.00 0.00 -0.07 0.00 29 6 -0.13 -0.04 0.16 0.00 0.01 -0.00 0.01 -0.07 0.01 30 6 0.09 0.02 -0.05 -0.00 0.00 0.00 0.05 -0.21 -0.02 31 6 0.28 0.07 -0.06 0.00 -0.01 0.01 -0.06 0.33 -0.00 32 1 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.07 0.02 -0.08 33 1 0.00 -0.00 -0.06 -0.01 -0.01 0.03 -0.01 0.02 0.06 34 1 0.04 0.01 0.00 -0.02 -0.02 -0.03 -0.03 0.01 0.01 35 1 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.19 -0.15 36 1 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 37 1 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.06 -0.03 0.07 38 1 -0.02 -0.00 -0.00 0.74 0.26 0.58 0.20 0.02 0.07 39 1 -0.00 -0.00 -0.01 0.06 -0.02 0.04 0.08 0.01 0.08 40 1 -0.01 -0.02 -0.01 -0.01 -0.08 -0.01 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.11 0.02 0.03 42 1 0.00 0.01 0.00 0.01 0.00 0.01 0.01 -0.02 -0.01 43 1 0.04 0.01 0.15 -0.00 -0.04 0.02 -0.00 0.17 -0.04 44 1 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.01 45 1 -0.17 -0.03 -0.00 0.00 -0.01 -0.00 -0.09 0.41 0.05 46 1 -0.12 -0.03 0.07 0.00 -0.01 -0.00 -0.08 0.41 0.05 47 1 -0.37 -0.09 0.15 0.00 0.01 -0.00 -0.06 0.21 0.04 48 1 -0.34 -0.08 0.14 0.00 0.01 -0.00 -0.06 0.20 0.04 40 41 42 A A A Frequencies -- 574.9274 578.8246 609.5858 Red. masses -- 7.1194 4.2875 4.5721 Frc consts -- 1.3865 0.8463 1.0010 IR Inten -- 0.7152 7.2536 14.9830 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 -0.04 0.08 -0.03 -0.03 0.09 2 9 -0.00 -0.00 0.01 0.02 0.04 -0.09 -0.05 -0.04 0.10 3 9 -0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.08 4 8 -0.00 0.00 -0.00 0.04 -0.04 0.01 -0.12 -0.07 0.04 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 6 7 -0.02 0.01 -0.03 0.02 -0.07 -0.06 0.05 -0.00 -0.10 7 7 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 8 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 9 7 -0.07 -0.01 -0.14 0.00 0.07 -0.01 0.03 0.01 -0.01 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 0.00 -0.02 0.08 11 6 -0.02 -0.01 0.01 0.04 0.11 -0.12 0.11 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 0.02 0.01 0.03 0.05 0.11 13 6 0.01 0.00 -0.00 -0.04 -0.03 0.05 0.06 0.05 -0.08 14 6 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 -0.02 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.22 -0.04 0.06 0.16 -0.05 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.18 0.04 -0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.11 18 6 -0.01 0.01 -0.03 0.00 -0.06 -0.03 0.01 -0.06 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.19 0.03 -0.02 20 6 -0.00 -0.00 0.00 0.08 0.01 0.04 -0.13 -0.02 -0.05 21 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 22 6 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.04 0.02 -0.05 23 6 -0.01 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.02 0.03 24 6 0.07 -0.02 0.12 -0.04 0.13 0.03 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 26 6 0.04 -0.00 0.13 -0.02 -0.02 0.02 -0.04 0.01 0.02 27 6 0.09 0.01 0.10 0.00 -0.04 0.02 -0.01 0.01 0.02 28 6 -0.14 -0.01 -0.21 -0.03 -0.00 -0.01 -0.04 -0.02 0.00 29 6 -0.05 0.01 -0.25 -0.02 0.01 0.00 -0.01 -0.02 0.01 30 6 -0.07 -0.03 -0.16 -0.03 0.17 0.00 -0.00 0.03 -0.00 31 6 0.21 0.02 0.51 0.06 -0.19 -0.01 0.02 -0.01 -0.03 32 1 -0.02 0.00 0.01 0.08 0.05 -0.11 0.21 -0.09 0.04 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.08 0.07 34 1 -0.01 -0.00 0.00 -0.03 0.02 0.01 0.05 0.13 0.16 35 1 0.01 0.02 0.02 -0.01 -0.24 -0.18 -0.03 -0.10 -0.11 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.05 0.07 0.08 37 1 0.02 0.01 0.00 -0.07 -0.01 0.13 -0.08 -0.07 -0.05 38 1 -0.03 -0.01 -0.02 0.14 -0.02 -0.04 0.34 0.08 0.37 39 1 -0.01 0.00 -0.00 0.11 0.01 0.11 -0.17 0.01 -0.17 40 1 0.02 0.01 0.01 -0.18 0.03 -0.03 0.31 -0.00 0.09 41 1 0.00 0.00 0.00 0.13 0.02 0.03 -0.23 -0.08 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.05 -0.04 43 1 0.02 -0.01 -0.07 -0.01 0.25 -0.05 -0.00 0.19 -0.09 44 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.02 45 1 0.24 0.08 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.02 46 1 -0.04 0.02 0.27 0.06 -0.33 -0.01 0.00 -0.06 0.01 47 1 -0.03 0.07 -0.37 0.03 -0.32 -0.04 -0.04 -0.11 0.01 48 1 -0.25 0.02 -0.27 0.01 -0.29 -0.03 -0.03 -0.09 0.00 43 44 45 A A A Frequencies -- 610.5175 626.6788 637.4542 Red. masses -- 5.5905 5.5985 3.6809 Frc consts -- 1.2277 1.2954 0.8813 IR Inten -- 5.1869 12.8567 14.4389 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.02 0.08 -0.05 0.01 0.11 -0.01 -0.01 -0.01 2 9 0.02 -0.05 -0.04 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.01 0.03 -0.05 -0.04 -0.02 4 8 0.02 0.06 0.02 0.04 -0.00 -0.01 -0.00 0.05 0.02 5 7 -0.03 -0.04 -0.02 0.01 0.02 0.02 -0.05 -0.07 -0.06 6 7 0.04 0.02 -0.12 0.08 0.04 -0.13 -0.01 0.00 -0.00 7 7 0.03 0.06 0.06 -0.01 -0.02 -0.01 0.05 0.08 0.07 8 7 -0.03 -0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 -0.04 9 7 0.04 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 0.00 10 6 0.02 -0.12 -0.05 0.01 0.04 -0.00 0.00 -0.10 -0.04 11 6 0.16 -0.03 0.08 0.13 0.05 0.01 0.03 -0.07 0.06 12 6 -0.02 -0.10 -0.14 0.00 0.02 0.01 -0.02 -0.10 -0.12 13 6 0.00 -0.08 -0.00 -0.12 0.02 -0.00 0.04 0.02 0.02 14 6 0.01 0.05 0.06 0.03 0.04 0.06 -0.01 0.01 0.02 15 6 0.11 0.01 -0.02 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.11 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.02 -0.01 0.02 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.01 0.02 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.04 -0.02 0.00 -0.11 -0.07 0.03 0.05 -0.07 -0.04 20 6 0.01 0.05 0.02 -0.03 -0.06 -0.10 0.06 -0.12 0.02 21 6 0.02 0.06 0.04 -0.01 -0.02 -0.01 0.04 0.08 0.06 22 6 -0.05 -0.01 -0.08 -0.04 -0.05 -0.07 -0.01 0.02 -0.01 23 6 0.06 -0.26 -0.07 0.02 0.22 0.05 -0.08 0.25 0.06 24 6 -0.02 -0.01 0.02 -0.01 -0.04 0.01 -0.00 0.01 0.00 25 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.03 -0.01 -0.02 26 6 -0.04 -0.01 0.03 -0.05 -0.06 0.03 -0.01 0.02 0.01 27 6 -0.00 -0.01 0.03 -0.00 -0.03 0.02 0.00 0.01 0.00 28 6 -0.05 -0.01 0.00 -0.07 0.02 0.01 -0.00 -0.01 -0.00 29 6 -0.02 -0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 -0.01 30 6 0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.00 0.02 -0.00 31 6 0.02 0.01 -0.04 0.02 0.02 -0.05 -0.00 -0.00 -0.00 32 1 0.20 -0.01 0.13 0.17 0.05 0.05 0.04 -0.05 0.09 33 1 -0.01 -0.08 -0.28 0.00 0.00 0.08 -0.02 -0.06 -0.23 34 1 0.12 -0.09 -0.09 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.10 0.03 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.07 0.26 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.08 -0.04 -0.14 -0.01 0.03 0.06 -0.03 -0.05 -0.16 38 1 -0.16 0.02 0.07 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.02 0.05 0.04 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.05 -0.07 -0.03 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.05 0.40 0.10 -0.05 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.06 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 -0.00 -0.14 0.11 -0.34 -0.18 -0.04 0.15 0.01 44 1 -0.03 -0.03 -0.05 0.01 0.00 0.01 -0.04 -0.03 -0.05 45 1 -0.03 0.00 0.03 -0.08 0.08 0.04 0.01 -0.03 0.00 46 1 -0.00 0.00 0.03 -0.02 0.08 0.03 0.01 -0.03 0.00 47 1 -0.07 0.00 0.02 -0.12 0.15 0.05 0.01 -0.06 -0.01 48 1 -0.05 0.00 0.01 -0.08 0.14 0.03 0.01 -0.06 -0.01 46 47 48 A A A Frequencies -- 661.6713 668.0652 686.4938 Red. masses -- 7.5080 4.0967 4.3957 Frc consts -- 1.9367 1.0773 1.2205 IR Inten -- 0.3467 22.5366 9.8763 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.01 0.02 2 9 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 -0.02 4 8 0.00 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.03 0.06 5 7 0.02 0.02 0.02 0.17 0.15 0.19 0.00 0.01 0.01 6 7 0.01 0.00 0.07 -0.01 0.03 -0.01 0.06 -0.19 -0.02 7 7 -0.01 -0.01 -0.01 -0.11 -0.06 -0.07 0.05 0.04 0.04 8 7 0.01 0.02 0.01 0.06 0.15 0.09 0.08 0.07 0.08 9 7 0.02 -0.00 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.01 0.00 -0.06 -0.05 -0.08 -0.01 -0.01 11 6 -0.01 -0.01 0.00 0.03 -0.07 0.06 -0.05 0.06 -0.05 12 6 0.01 -0.00 0.00 0.04 -0.10 -0.05 -0.06 -0.01 -0.08 13 6 -0.00 0.00 0.00 0.01 -0.04 -0.00 0.04 0.00 -0.00 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.02 15 6 -0.02 0.00 0.04 0.01 0.04 0.03 -0.03 0.11 -0.04 16 6 -0.00 -0.01 -0.00 -0.02 0.04 0.01 0.06 0.03 -0.01 17 6 0.00 -0.00 0.00 0.01 0.04 0.02 0.06 0.01 0.02 18 6 0.01 -0.03 0.02 0.01 -0.08 -0.02 -0.05 0.29 0.05 19 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 0.07 0.02 -0.02 20 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.05 -0.01 0.06 21 6 -0.02 -0.01 -0.02 -0.14 -0.10 -0.15 -0.04 -0.05 -0.04 22 6 0.01 0.00 0.05 -0.01 0.01 -0.01 0.02 -0.06 0.01 23 6 0.00 -0.00 -0.00 -0.02 0.05 0.01 -0.03 -0.00 0.00 24 6 0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.01 0.04 0.00 25 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.05 -0.08 -0.07 26 6 -0.18 -0.06 0.29 0.01 0.03 -0.01 0.01 -0.10 -0.01 27 6 0.36 0.07 0.05 -0.03 0.01 0.00 0.02 -0.08 -0.01 28 6 -0.30 -0.06 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.25 -0.01 -0.02 0.01 -0.01 0.06 -0.00 30 6 -0.03 0.01 -0.06 -0.00 0.02 0.01 0.02 -0.09 -0.01 31 6 -0.14 -0.00 -0.28 0.01 -0.00 0.02 -0.01 0.01 -0.01 32 1 -0.03 -0.01 -0.01 0.03 -0.04 0.08 -0.01 0.01 -0.04 33 1 0.01 -0.02 0.01 0.09 -0.25 -0.07 -0.04 -0.04 -0.24 34 1 -0.00 -0.01 -0.00 0.06 -0.13 -0.06 0.07 0.03 -0.01 35 1 -0.01 0.00 -0.01 -0.03 0.11 0.06 0.02 -0.08 -0.04 36 1 -0.01 -0.00 -0.01 -0.02 0.12 0.03 0.01 -0.07 -0.03 37 1 -0.00 -0.01 -0.02 -0.02 -0.05 -0.15 -0.00 0.04 0.11 38 1 -0.00 0.00 -0.00 -0.09 0.02 0.06 0.02 -0.03 0.03 39 1 0.00 -0.00 0.00 0.02 0.02 0.03 0.04 0.01 0.01 40 1 -0.01 0.01 0.00 0.01 -0.13 -0.03 0.17 -0.00 0.06 41 1 0.00 0.01 0.00 0.07 -0.10 -0.02 0.11 0.00 0.04 42 1 -0.05 -0.05 -0.05 -0.43 -0.34 -0.41 -0.11 -0.16 -0.13 43 1 -0.06 0.02 0.11 -0.03 0.16 0.00 0.09 -0.44 -0.03 44 1 -0.00 -0.00 -0.01 -0.09 -0.07 -0.11 -0.18 -0.22 -0.20 45 1 -0.10 -0.06 0.29 0.01 -0.02 -0.02 -0.02 0.07 0.01 46 1 0.33 0.05 0.09 -0.02 -0.02 -0.00 -0.00 0.05 -0.00 47 1 -0.26 -0.07 -0.06 0.03 -0.07 -0.00 -0.07 0.29 0.03 48 1 0.16 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.9207 711.0608 717.8181 Red. masses -- 4.1029 4.7714 3.8723 Frc consts -- 1.1573 1.4214 1.1756 IR Inten -- 30.4490 14.9125 2.4844 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 0.02 2 9 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.01 3 9 -0.03 -0.01 -0.01 0.10 0.02 0.02 -0.00 0.00 0.00 4 8 -0.00 0.01 0.01 0.02 0.03 -0.08 0.01 0.04 -0.02 5 7 0.08 0.06 0.08 -0.02 -0.04 -0.03 0.01 -0.04 -0.00 6 7 0.02 -0.09 -0.01 -0.08 -0.13 0.06 0.04 -0.01 -0.04 7 7 -0.15 -0.14 -0.13 0.01 0.04 0.01 -0.02 0.03 0.01 8 7 -0.14 -0.12 -0.14 -0.00 0.03 0.01 -0.03 0.03 -0.01 9 7 -0.00 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.00 10 6 -0.03 -0.03 -0.02 0.14 -0.03 0.03 0.01 -0.03 -0.02 11 6 -0.01 0.00 -0.00 0.13 -0.06 0.03 -0.01 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.14 0.06 -0.11 -0.03 13 6 0.02 -0.03 -0.01 -0.01 -0.10 -0.00 -0.07 0.28 0.07 14 6 -0.00 0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.02 15 6 -0.02 0.08 0.00 -0.07 0.16 0.19 0.02 0.08 -0.01 16 6 0.01 0.03 0.00 -0.08 0.05 0.03 0.04 -0.22 -0.05 17 6 0.02 0.02 0.01 -0.12 0.00 0.01 0.03 -0.08 -0.02 18 6 -0.02 0.12 0.02 -0.07 0.11 -0.02 0.01 0.03 0.00 19 6 0.02 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 0.06 0.02 20 6 0.03 -0.02 0.02 -0.08 -0.04 -0.09 -0.02 0.12 0.03 21 6 0.03 0.07 0.04 0.00 0.01 -0.01 -0.00 0.03 -0.01 22 6 0.01 -0.03 0.00 0.02 -0.08 -0.04 0.01 -0.07 -0.01 23 6 -0.02 0.02 0.01 0.03 0.05 0.00 0.02 -0.11 -0.03 24 6 -0.00 0.02 0.00 -0.02 0.06 0.01 -0.01 0.05 0.00 25 6 0.12 0.18 0.14 -0.03 -0.00 -0.02 -0.03 0.02 -0.01 26 6 0.01 -0.04 -0.00 0.04 -0.05 -0.01 -0.00 -0.03 0.00 27 6 0.01 -0.04 -0.00 0.03 -0.07 0.01 -0.00 -0.04 -0.01 28 6 -0.01 0.03 0.00 0.02 0.06 -0.01 -0.02 0.03 0.01 29 6 -0.00 0.03 0.00 -0.00 0.05 0.01 -0.02 0.03 0.01 30 6 0.01 -0.04 -0.00 0.02 -0.09 -0.01 0.01 -0.06 -0.00 31 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.00 32 1 0.00 -0.00 0.00 0.04 -0.06 -0.04 0.04 -0.06 0.14 33 1 0.06 -0.16 -0.08 0.04 0.12 0.37 0.05 -0.11 0.05 34 1 0.06 -0.06 -0.01 -0.08 0.01 0.08 0.01 -0.16 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.18 0.13 36 1 -0.01 0.02 0.01 -0.12 0.19 0.19 0.01 0.10 -0.04 37 1 -0.01 -0.00 -0.01 -0.12 -0.13 -0.20 0.02 -0.06 -0.20 38 1 0.02 0.02 0.06 -0.01 0.03 0.01 -0.08 0.02 0.02 39 1 0.02 0.04 0.02 -0.13 0.08 0.03 0.10 -0.35 -0.08 40 1 0.06 -0.04 0.01 -0.15 -0.14 -0.12 -0.10 0.36 0.09 41 1 0.05 -0.02 0.01 -0.16 -0.02 -0.07 0.02 -0.07 -0.02 42 1 0.09 0.20 0.14 0.00 0.01 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.14 -0.01 -0.08 0.34 0.03 -0.09 0.47 0.04 44 1 0.40 0.48 0.42 -0.06 -0.04 -0.05 -0.02 0.01 -0.03 45 1 -0.00 0.02 0.00 0.06 -0.04 -0.01 -0.01 -0.08 -0.00 46 1 0.00 0.02 -0.00 0.02 -0.04 0.01 -0.00 -0.05 -0.01 47 1 -0.03 0.12 0.01 0.01 0.18 -0.01 -0.03 0.08 0.02 48 1 -0.02 0.12 0.01 -0.03 0.19 0.02 -0.03 0.11 0.01 52 53 54 A A A Frequencies -- 725.7214 752.1259 761.6253 Red. masses -- 1.7598 7.3118 2.9446 Frc consts -- 0.5461 2.4370 1.0064 IR Inten -- 53.3481 4.0874 35.1813 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.02 0.01 0.00 0.02 0.00 0.00 -0.00 2 9 -0.00 -0.01 0.01 -0.04 0.04 -0.21 0.00 -0.00 0.01 3 9 -0.02 -0.00 -0.00 0.18 0.04 0.01 -0.01 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.01 0.01 5 7 -0.00 0.02 0.00 0.02 -0.01 0.01 0.00 -0.02 -0.00 6 7 0.01 0.06 -0.01 0.02 0.02 -0.02 -0.02 0.04 0.01 7 7 0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 8 7 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 10 6 -0.03 0.02 0.00 -0.02 -0.00 -0.02 0.00 -0.01 0.00 11 6 -0.03 0.02 -0.01 -0.08 0.04 -0.03 0.01 0.03 -0.02 12 6 -0.04 0.04 -0.02 0.00 -0.07 -0.06 0.03 -0.04 0.01 13 6 0.02 -0.05 -0.02 0.02 -0.03 0.18 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.03 0.01 16 6 -0.00 0.04 0.01 0.08 0.02 -0.03 -0.00 -0.00 0.00 17 6 0.02 0.02 -0.00 -0.32 -0.18 0.38 0.01 0.01 -0.02 18 6 0.01 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.17 -0.02 19 6 0.01 -0.01 -0.00 0.18 0.08 -0.14 -0.00 -0.00 0.00 20 6 0.02 -0.02 0.01 -0.16 -0.03 -0.01 0.00 0.00 -0.00 21 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 22 6 0.02 -0.11 -0.01 -0.00 -0.00 0.02 -0.03 0.13 0.01 23 6 -0.01 0.02 0.01 0.03 0.02 -0.03 -0.00 -0.00 0.00 24 6 -0.01 0.07 0.01 -0.00 0.01 0.00 -0.04 0.20 0.02 25 6 0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 26 6 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.02 -0.07 -0.01 27 6 0.01 -0.05 -0.01 0.00 -0.00 -0.00 0.01 -0.06 -0.00 28 6 -0.02 0.05 0.01 -0.01 0.01 -0.00 -0.02 0.11 0.01 29 6 -0.01 0.05 0.00 0.00 0.01 -0.00 -0.02 0.11 0.01 30 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.04 -0.19 -0.02 31 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.01 0.05 0.01 32 1 -0.02 0.03 -0.00 -0.05 0.05 -0.00 -0.00 0.01 -0.04 33 1 -0.03 0.03 -0.06 0.02 -0.11 -0.10 0.03 -0.05 -0.00 34 1 -0.01 0.06 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.01 35 1 0.04 -0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.08 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.04 37 1 0.04 0.05 0.08 0.06 0.08 0.13 -0.02 0.02 0.06 38 1 0.02 -0.01 -0.03 0.06 0.00 0.05 0.01 -0.01 0.02 39 1 0.00 0.08 0.01 -0.31 -0.14 0.41 0.01 -0.00 -0.02 40 1 0.04 -0.07 -0.00 0.25 0.07 -0.09 -0.00 0.00 0.01 41 1 0.02 0.03 0.02 0.07 0.05 -0.06 -0.01 -0.01 -0.00 42 1 0.01 -0.03 0.01 -0.02 0.03 -0.00 -0.01 0.03 -0.01 43 1 -0.17 0.88 0.11 -0.01 0.02 0.03 0.12 -0.63 -0.07 44 1 0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.02 -0.16 -0.01 -0.00 -0.03 -0.01 0.09 -0.42 -0.04 46 1 0.02 -0.11 -0.01 0.01 -0.03 -0.01 0.09 -0.43 -0.04 47 1 -0.02 0.08 0.01 -0.01 0.00 0.00 -0.00 0.04 0.00 48 1 -0.02 0.12 0.01 0.01 0.01 -0.00 -0.00 0.02 0.00 55 56 57 A A A Frequencies -- 769.1815 771.5137 783.3966 Red. masses -- 4.5335 2.9528 6.6943 Frc consts -- 1.5803 1.0355 2.4206 IR Inten -- 3.8431 15.0094 9.1937 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.01 -0.02 -0.01 0.01 -0.05 -0.06 -0.01 -0.01 2 9 -0.01 0.01 -0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 4 8 0.02 0.05 -0.02 -0.04 -0.06 0.09 -0.00 -0.01 0.00 5 7 -0.02 0.14 0.03 0.02 0.01 0.02 0.00 -0.03 -0.01 6 7 -0.00 -0.01 0.01 -0.08 0.00 0.09 0.01 -0.01 0.11 7 7 0.04 -0.10 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 8 7 0.07 -0.09 0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 9 7 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.19 0.05 -0.09 10 6 -0.04 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.09 -0.14 0.11 0.18 0.14 -0.09 -0.07 0.02 -0.02 12 6 -0.24 0.26 -0.15 -0.04 -0.06 -0.08 0.05 -0.04 0.04 13 6 -0.01 0.05 0.03 -0.02 0.07 0.02 0.00 -0.02 -0.01 14 6 0.02 -0.08 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.02 0.05 0.10 0.01 -0.12 0.15 -0.03 -0.01 0.07 16 6 0.01 -0.03 -0.01 0.03 -0.03 -0.01 -0.00 0.01 0.00 17 6 -0.03 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 -0.00 18 6 0.02 -0.03 -0.04 -0.04 0.01 -0.05 0.15 0.05 -0.07 19 6 0.02 0.02 -0.01 0.03 0.02 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.00 -0.02 -0.00 21 6 -0.01 -0.06 0.07 -0.00 0.00 -0.00 0.00 0.01 -0.01 22 6 0.00 0.04 -0.04 0.01 -0.02 -0.06 0.06 0.02 -0.11 23 6 0.01 -0.02 -0.01 0.00 -0.03 -0.00 -0.00 0.01 0.00 24 6 0.01 0.04 -0.01 0.00 -0.02 -0.00 0.19 0.04 -0.08 25 6 0.09 -0.07 0.03 -0.00 0.00 -0.00 -0.02 0.01 -0.00 26 6 0.00 -0.02 0.03 0.01 0.01 0.00 0.01 -0.03 0.31 27 6 -0.03 -0.01 -0.01 0.00 0.01 0.02 -0.22 -0.02 -0.19 28 6 -0.00 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.02 0.23 29 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.17 -0.02 -0.16 30 6 -0.00 -0.04 0.00 -0.00 0.02 -0.00 -0.11 -0.02 0.05 31 6 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.14 0.03 -0.06 32 1 0.10 -0.17 0.10 0.09 -0.03 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.24 -0.14 -0.01 -0.10 -0.22 0.04 -0.04 0.03 34 1 -0.21 0.29 -0.13 0.07 -0.05 -0.04 0.04 -0.05 0.03 35 1 -0.07 0.06 -0.04 -0.09 -0.37 -0.35 0.02 -0.00 0.03 36 1 -0.05 0.13 0.03 -0.13 0.10 0.40 0.03 -0.09 -0.07 37 1 -0.04 -0.20 -0.35 -0.17 0.04 0.24 0.03 0.05 0.07 38 1 -0.03 0.03 -0.04 0.08 -0.03 0.07 0.01 -0.01 -0.01 39 1 0.02 -0.15 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.07 0.00 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.11 -0.03 0.04 -0.18 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.03 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 43 1 0.05 -0.21 -0.07 -0.04 0.21 -0.03 -0.03 0.01 -0.03 44 1 0.10 -0.03 0.08 0.01 0.01 0.01 -0.02 0.00 -0.01 45 1 -0.01 -0.08 0.02 0.03 0.03 0.01 -0.30 -0.06 0.29 46 1 -0.04 -0.10 0.01 -0.01 0.04 0.03 -0.43 -0.09 0.11 47 1 0.01 0.00 0.01 0.03 -0.00 -0.02 0.11 0.02 0.11 48 1 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.16 58 59 60 A A A Frequencies -- 822.9358 832.8550 841.2425 Red. masses -- 1.4290 1.4144 1.3812 Frc consts -- 0.5702 0.5780 0.5759 IR Inten -- 2.8648 79.3095 13.9399 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 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -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 0.01 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 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 -0.01 -0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 -0.02 0.08 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 16 6 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.01 0.08 0.02 0.03 -0.13 -0.03 0.00 -0.00 -0.00 20 6 0.03 -0.10 -0.02 0.02 -0.06 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 23 6 -0.01 0.04 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.07 0.01 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 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.01 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.02 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.01 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 32 1 0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.03 -0.04 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 36 1 -0.02 0.04 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 37 1 -0.02 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.03 0.11 0.03 -0.00 0.00 0.00 40 1 0.10 -0.46 -0.11 -0.17 0.82 0.20 -0.00 0.00 0.00 41 1 -0.14 0.68 0.17 -0.09 0.43 0.11 -0.00 0.00 0.00 42 1 -0.03 -0.02 -0.02 0.03 0.04 0.04 -0.00 -0.00 -0.00 43 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.05 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 -0.00 -0.01 0.00 -0.00 -0.00 -0.13 0.65 0.06 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.22 -0.02 47 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.13 0.63 0.06 48 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.04 -0.23 -0.02 61 62 63 A A A Frequencies -- 842.8484 860.1298 878.1724 Red. masses -- 1.3888 1.5859 4.9985 Frc consts -- 0.5813 0.6913 2.2712 IR Inten -- 17.7826 32.5829 49.0116 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 -0.16 -0.03 -0.01 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 0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.02 0.00 0.05 -0.00 0.09 7 7 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.02 0.02 0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 -0.01 0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.08 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.03 15 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 -0.00 0.08 16 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 6 0.00 -0.00 -0.00 0.02 -0.07 -0.01 0.15 0.04 -0.08 19 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 21 6 -0.09 -0.11 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 22 6 0.00 0.00 -0.00 -0.00 0.02 0.00 0.35 0.08 -0.11 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 -0.02 0.12 0.01 0.04 0.00 -0.02 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 0.01 -0.03 -0.00 -0.05 0.00 -0.09 27 6 0.00 0.00 0.00 0.02 -0.10 -0.01 0.04 -0.00 0.12 28 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.12 -0.01 -0.10 29 6 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.00 -0.01 0.16 30 6 0.00 0.00 -0.00 -0.01 0.07 0.01 0.03 0.00 -0.01 31 6 -0.00 -0.00 0.00 0.01 -0.03 -0.00 -0.01 -0.00 0.01 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.06 0.00 33 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 34 1 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.01 0.04 35 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.05 0.08 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.13 -0.18 37 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.06 0.03 0.01 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.03 39 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 40 1 0.02 -0.07 -0.02 -0.00 0.00 0.00 0.02 -0.01 0.00 41 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.07 -0.01 42 1 0.49 0.62 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.01 43 1 0.00 0.00 -0.00 0.01 -0.04 -0.01 0.60 0.14 -0.30 44 1 0.05 0.06 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 45 1 0.00 0.00 -0.00 -0.02 0.09 0.01 0.04 0.01 -0.09 46 1 0.00 -0.00 0.00 -0.12 0.59 0.06 0.06 -0.01 0.11 47 1 -0.00 0.00 0.00 -0.02 0.11 0.01 -0.20 -0.05 -0.00 48 1 -0.00 -0.00 0.00 -0.15 0.73 0.07 -0.15 -0.06 0.15 64 65 66 A A A Frequencies -- 885.7179 919.4290 924.4508 Red. masses -- 1.3829 2.5709 4.9985 Frc consts -- 0.6392 1.2805 2.5168 IR Inten -- 6.8510 21.3880 3.3153 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 -0.07 -0.01 -0.01 2 9 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 -0.01 0.09 0.05 -0.14 0.02 0.01 -0.04 5 7 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.12 0.00 -0.23 7 7 0.02 0.02 0.01 0.04 0.02 -0.06 0.01 0.01 -0.02 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.00 -0.00 -0.00 -0.13 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 -0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.01 -0.01 12 6 -0.00 -0.00 0.01 -0.11 -0.06 0.20 -0.03 -0.01 0.04 13 6 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 -0.00 0.00 0.00 0.02 0.01 0.03 0.04 0.03 0.02 15 6 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.04 16 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.16 -0.04 0.08 19 6 -0.00 -0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 21 6 0.01 0.02 0.01 0.03 0.00 -0.03 0.01 -0.00 -0.01 22 6 0.00 0.00 -0.00 -0.05 -0.01 -0.04 0.32 0.04 0.26 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.02 0.03 25 6 -0.09 -0.11 -0.10 -0.01 0.00 0.02 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 0.00 0.07 27 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.06 28 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -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 0.00 0.00 0.05 -0.09 -0.02 0.02 -0.12 -0.09 33 1 -0.00 0.00 -0.02 -0.07 0.03 -0.47 -0.02 0.02 -0.12 34 1 0.02 0.01 0.02 0.40 0.26 0.54 0.10 0.07 0.13 35 1 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 -0.10 -0.13 36 1 0.00 0.00 -0.00 -0.03 0.09 0.11 -0.07 0.13 0.24 37 1 0.00 0.00 -0.00 -0.04 -0.03 -0.04 -0.10 -0.02 0.04 38 1 -0.00 0.00 -0.01 0.11 0.06 -0.12 0.01 0.01 -0.02 39 1 -0.00 -0.00 -0.00 0.05 -0.03 0.06 0.01 -0.03 0.00 40 1 -0.00 0.00 -0.00 0.08 0.02 0.03 0.01 0.00 0.00 41 1 0.00 0.00 0.00 0.07 0.05 0.02 0.00 0.04 0.01 42 1 -0.05 -0.07 -0.06 0.09 -0.03 -0.02 0.02 -0.01 -0.00 43 1 0.00 0.00 -0.00 -0.09 -0.01 -0.01 0.61 0.13 0.04 44 1 0.51 0.61 0.57 -0.09 -0.02 0.01 -0.02 -0.00 0.00 45 1 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.09 0.01 0.08 46 1 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.07 47 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.15 0.03 0.01 48 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.10 0.03 -0.12 67 68 69 A A A Frequencies -- 957.0599 966.0299 966.9717 Red. masses -- 1.3725 5.5716 1.3081 Frc consts -- 0.7407 3.0634 0.7207 IR Inten -- 3.2612 24.8584 0.0719 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 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 0.02 0.00 -0.03 0.00 -0.00 0.00 5 7 0.00 -0.01 -0.01 -0.08 -0.01 0.10 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 7 7 0.01 -0.00 -0.00 -0.15 0.13 0.00 -0.00 0.00 0.00 8 7 -0.03 0.02 0.01 0.35 -0.19 -0.12 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 -0.04 0.06 0.00 0.02 -0.05 0.01 -0.00 0.00 -0.00 11 6 0.01 -0.00 0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 12 6 0.01 -0.02 -0.00 -0.02 -0.03 0.04 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.03 -0.01 -0.00 0.04 0.02 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.00 0.00 0.00 16 6 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 17 6 0.03 -0.12 -0.03 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 20 6 -0.01 0.07 0.04 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 6 0.01 0.01 -0.02 -0.04 -0.12 0.17 -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 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.00 -0.01 0.01 -0.04 0.21 -0.19 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.12 -0.01 29 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 0.02 0.01 0.03 -0.00 -0.08 -0.06 -0.00 0.00 0.00 33 1 0.02 -0.04 -0.02 -0.03 0.02 -0.04 0.00 -0.00 0.00 34 1 0.02 -0.05 -0.02 0.10 -0.04 0.09 -0.00 -0.00 -0.00 35 1 -0.02 0.02 -0.01 0.00 -0.04 -0.01 -0.00 0.00 -0.00 36 1 -0.01 0.04 0.00 -0.01 -0.00 0.06 -0.00 0.00 0.00 37 1 -0.00 -0.06 -0.10 -0.02 0.05 0.11 -0.00 -0.00 -0.00 38 1 0.03 -0.01 -0.11 -0.10 -0.02 0.06 -0.00 -0.00 -0.00 39 1 -0.22 0.78 0.14 -0.11 0.29 0.03 0.00 -0.00 -0.00 40 1 -0.02 0.08 -0.01 -0.05 0.03 -0.03 0.00 -0.00 0.00 41 1 0.14 -0.47 -0.10 0.03 -0.15 -0.02 -0.00 0.00 0.00 42 1 0.02 -0.00 -0.02 -0.43 0.16 0.17 -0.00 0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 44 1 0.01 -0.02 0.00 -0.30 0.33 -0.04 -0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.13 -0.64 -0.06 46 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 47 1 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.14 0.72 0.07 48 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.05 0.00 70 71 72 A A A Frequencies -- 980.7177 983.7973 986.6071 Red. masses -- 2.6480 1.3094 2.5342 Frc consts -- 1.5006 0.7467 1.4534 IR Inten -- 34.2210 0.1534 52.9679 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 -0.01 2 9 -0.02 0.01 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.07 3 9 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.07 0.01 0.03 4 8 -0.01 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.03 0.03 5 7 -0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 6 7 -0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.02 7 7 -0.03 0.03 0.01 0.00 0.00 -0.00 0.01 0.02 -0.03 8 7 0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.10 0.16 -0.02 0.00 0.00 0.00 -0.00 0.08 -0.01 11 6 0.05 0.07 0.07 0.00 0.00 0.00 0.03 0.08 0.04 12 6 0.05 -0.03 0.02 -0.00 -0.00 -0.00 -0.03 -0.05 0.02 13 6 -0.07 -0.07 0.01 0.00 0.00 -0.00 0.05 0.01 -0.04 14 6 0.01 -0.12 -0.05 -0.00 -0.00 -0.00 -0.01 -0.09 -0.05 15 6 0.04 -0.02 0.06 0.00 -0.00 0.00 0.03 -0.01 0.05 16 6 0.02 0.00 0.04 -0.00 0.00 -0.00 -0.03 0.00 -0.05 17 6 0.01 0.03 0.02 -0.00 0.00 -0.00 -0.02 0.03 -0.00 18 6 -0.04 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 19 6 0.06 -0.01 0.10 -0.00 0.00 -0.00 -0.05 0.03 -0.15 20 6 0.02 0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.06 0.17 21 6 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 23 6 0.04 -0.00 0.03 -0.00 -0.00 -0.00 -0.05 -0.01 -0.04 24 6 -0.02 -0.00 0.01 -0.00 0.02 0.00 -0.02 -0.00 0.01 25 6 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.02 -0.12 -0.01 -0.00 0.00 -0.00 28 6 0.02 0.00 0.01 0.00 -0.01 -0.00 0.02 0.00 0.01 29 6 0.00 0.00 -0.02 -0.02 0.10 0.01 0.00 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -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 0.28 0.20 0.00 0.00 0.00 -0.01 0.34 0.17 33 1 0.07 -0.10 0.03 -0.00 -0.00 -0.00 -0.02 -0.03 -0.19 34 1 0.03 -0.15 -0.04 0.00 -0.00 0.00 0.15 -0.08 0.07 35 1 -0.04 0.15 0.05 0.00 0.00 0.00 0.00 0.13 0.08 36 1 0.02 0.06 -0.16 0.00 -0.00 -0.00 0.05 -0.03 -0.22 37 1 0.06 -0.21 -0.43 0.00 -0.00 -0.00 0.09 -0.11 -0.28 38 1 0.17 0.00 -0.23 0.00 -0.00 -0.00 0.12 0.00 -0.07 39 1 0.28 -0.21 0.18 -0.00 -0.00 -0.00 -0.22 -0.24 -0.31 40 1 0.25 -0.04 0.27 -0.00 0.00 -0.00 -0.27 0.02 -0.37 41 1 0.03 0.11 -0.10 -0.00 0.00 0.00 -0.04 0.06 0.21 42 1 -0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 43 1 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 44 1 -0.04 0.05 -0.01 -0.00 0.00 0.00 -0.06 0.02 0.01 45 1 0.01 0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 0.00 46 1 0.00 -0.00 -0.01 -0.14 0.72 0.07 0.00 -0.00 -0.01 47 1 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 48 1 0.01 0.01 -0.02 0.12 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0137 1028.8193 1034.4010 Red. masses -- 2.6612 2.6921 3.1172 Frc consts -- 1.5932 1.6789 1.9652 IR Inten -- 52.6265 85.9562 3.8114 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 2 9 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.02 -0.00 0.04 0.04 -0.08 -0.01 0.00 0.00 5 7 -0.00 0.04 0.04 0.03 -0.02 -0.02 -0.03 -0.00 0.02 6 7 -0.01 -0.00 -0.02 0.02 0.01 -0.10 -0.02 0.00 -0.05 7 7 0.06 0.02 -0.08 -0.08 -0.02 0.10 0.09 0.04 -0.12 8 7 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.02 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 6 0.17 -0.10 0.03 -0.04 0.04 0.14 0.00 0.07 0.03 11 6 0.02 0.10 0.00 -0.04 -0.01 0.13 -0.02 -0.03 0.03 12 6 -0.12 -0.06 -0.01 -0.02 -0.03 -0.04 0.01 -0.03 -0.01 13 6 0.07 0.06 0.04 0.01 -0.02 0.01 0.02 -0.01 -0.00 14 6 -0.09 -0.03 -0.06 -0.05 0.03 -0.13 0.02 0.01 -0.01 15 6 0.04 0.01 0.06 0.09 0.02 0.14 -0.01 0.00 0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 18 6 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.03 0.00 0.00 19 6 -0.05 -0.04 0.10 0.00 0.00 -0.01 -0.01 -0.00 0.01 20 6 -0.03 0.03 -0.13 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 21 6 -0.02 0.00 0.02 0.06 -0.00 -0.05 -0.06 0.01 0.05 22 6 -0.00 -0.00 0.01 -0.03 -0.01 0.03 -0.00 -0.00 0.03 23 6 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.04 0.01 -0.02 25 6 0.02 -0.02 0.02 -0.02 0.03 -0.01 0.02 -0.03 0.01 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.16 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.15 28 6 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.11 -0.01 -0.16 29 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.05 -0.01 0.19 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 -0.01 -0.00 0.00 32 1 -0.04 0.39 0.13 -0.00 -0.32 -0.03 -0.05 -0.12 -0.06 33 1 -0.13 0.11 -0.29 0.02 -0.12 -0.10 0.01 -0.03 -0.03 34 1 0.22 0.04 0.16 -0.01 0.00 -0.02 0.08 -0.18 -0.06 35 1 0.13 0.08 0.18 0.15 -0.37 -0.19 -0.01 -0.09 -0.10 36 1 0.11 -0.27 -0.41 0.05 -0.43 -0.18 -0.02 0.01 0.09 37 1 0.17 0.12 0.07 -0.01 0.20 0.43 -0.05 -0.01 0.04 38 1 -0.11 -0.02 0.16 0.01 0.03 -0.07 0.05 0.01 -0.07 39 1 0.01 0.18 0.09 0.01 -0.05 -0.03 0.01 -0.05 -0.01 40 1 -0.01 -0.02 0.15 0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.02 -0.14 -0.06 -0.01 0.01 -0.01 0.01 -0.01 42 1 0.00 -0.01 0.02 0.09 -0.01 -0.05 -0.13 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.05 0.12 -0.11 -0.04 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.16 0.03 0.10 45 1 0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.33 0.05 0.19 46 1 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.07 0.06 -0.39 47 1 0.02 0.00 0.01 -0.00 0.00 -0.01 0.04 0.04 -0.39 48 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.33 0.04 0.22 76 77 78 A A A Frequencies -- 1037.0141 1066.4623 1069.2603 Red. masses -- 3.1266 2.8906 2.4522 Frc consts -- 1.9811 1.9370 1.6519 IR Inten -- 38.8046 59.8498 55.2444 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 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.00 4 8 0.00 -0.02 0.01 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.05 0.00 -0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 6 7 -0.02 -0.00 0.02 -0.03 -0.00 -0.04 0.04 -0.01 0.17 7 7 -0.14 -0.06 0.20 -0.05 -0.01 0.06 -0.02 0.00 0.02 8 7 0.02 0.01 -0.03 0.00 0.01 -0.02 -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 0.02 -0.11 -0.07 0.08 0.15 0.02 -0.01 0.10 0.12 11 6 0.04 0.07 -0.05 -0.04 -0.05 0.00 0.04 -0.05 0.01 12 6 -0.04 0.05 0.03 -0.10 -0.06 -0.01 -0.03 -0.04 -0.04 13 6 -0.02 0.03 0.00 0.15 0.01 0.00 0.06 -0.01 0.01 14 6 -0.02 -0.03 0.02 0.08 -0.01 0.03 -0.02 0.01 0.00 15 6 -0.01 -0.01 -0.01 -0.07 0.00 -0.07 -0.03 0.02 -0.13 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 0.00 0.01 -0.02 17 6 0.00 -0.02 0.00 -0.02 -0.00 0.04 -0.00 0.01 -0.00 18 6 -0.02 -0.00 0.00 0.08 0.01 -0.00 -0.08 -0.02 0.03 19 6 0.01 0.00 -0.00 -0.10 -0.04 0.08 -0.03 -0.01 0.02 20 6 0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.00 -0.04 21 6 0.12 -0.01 -0.10 0.08 -0.01 -0.07 0.02 0.00 -0.02 22 6 0.01 -0.00 0.01 0.03 0.00 0.02 -0.02 0.00 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.07 0.02 -0.03 -0.09 -0.02 0.04 25 6 -0.04 0.05 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.00 26 6 0.03 -0.00 0.11 -0.01 0.00 -0.03 0.01 -0.00 0.03 27 6 -0.06 -0.00 -0.09 0.02 0.00 0.03 -0.03 -0.00 -0.04 28 6 -0.05 -0.00 -0.09 -0.03 -0.01 -0.00 0.03 0.01 0.01 29 6 0.04 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.04 30 6 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.02 0.32 0.09 -0.18 -0.04 -0.11 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.31 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.08 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.01 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.06 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.05 0.09 38 1 -0.07 -0.02 0.12 0.11 0.00 -0.15 0.08 0.02 -0.14 39 1 -0.02 0.08 0.03 -0.09 -0.08 -0.07 -0.02 -0.05 -0.05 40 1 0.01 0.01 0.00 -0.08 -0.05 0.11 -0.03 -0.01 0.02 41 1 0.03 -0.01 -0.00 0.14 0.08 -0.14 -0.04 0.01 -0.03 42 1 0.25 -0.10 -0.11 0.19 -0.07 -0.07 0.03 0.00 -0.02 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.24 0.51 0.15 -0.51 44 1 0.26 -0.04 -0.17 0.07 -0.00 -0.06 0.03 -0.01 -0.02 45 1 0.24 0.04 0.13 -0.15 -0.03 -0.05 0.22 0.04 0.06 46 1 0.05 0.04 -0.25 -0.03 -0.02 0.12 0.01 0.01 -0.11 47 1 0.06 0.03 -0.24 -0.07 -0.02 0.05 0.06 0.01 -0.02 48 1 0.22 0.03 0.11 -0.10 -0.02 0.02 0.14 0.03 -0.03 79 80 81 A A A Frequencies -- 1110.6228 1125.5907 1130.4074 Red. masses -- 2.0132 1.7285 2.7720 Frc consts -- 1.4631 1.2902 2.0869 IR Inten -- 28.1076 24.3927 82.0447 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 -0.01 0.04 0.01 -0.01 0.03 0.01 -0.00 0.03 3 9 0.03 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 4 8 -0.01 -0.01 0.03 0.02 0.01 -0.02 0.04 0.03 -0.07 5 7 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 0.01 -0.04 6 7 0.08 0.02 -0.01 -0.07 -0.01 0.01 -0.02 -0.01 0.03 7 7 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 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 -0.03 -0.02 -0.12 -0.07 0.01 0.05 -0.03 -0.12 0.13 11 6 -0.06 -0.02 0.02 0.11 -0.02 -0.06 -0.07 0.18 0.13 12 6 0.03 0.03 0.04 0.03 0.01 -0.01 0.03 -0.00 -0.04 13 6 0.02 0.02 -0.07 0.01 0.01 -0.03 0.01 0.02 0.01 14 6 0.01 0.02 -0.01 -0.07 0.01 0.03 0.11 -0.07 -0.09 15 6 0.07 0.00 0.08 -0.03 0.00 -0.02 -0.05 -0.04 -0.10 16 6 -0.00 0.02 -0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.05 17 6 -0.06 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 18 6 -0.03 -0.01 0.02 0.00 0.00 -0.03 0.02 0.01 0.01 19 6 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.02 -0.01 0.00 20 6 0.05 0.01 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.02 21 6 -0.00 -0.00 0.00 -0.03 0.00 0.02 -0.06 0.01 0.04 22 6 -0.05 -0.01 -0.03 0.05 0.01 0.02 0.01 0.00 0.00 23 6 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.05 -0.01 0.04 0.01 0.01 -0.04 0.03 0.01 -0.01 25 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 -0.01 27 6 -0.02 -0.00 -0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 -0.02 -0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.00 0.00 0.00 30 6 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.00 -0.00 0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.21 -0.05 -0.12 0.34 -0.05 0.11 0.02 0.21 0.23 33 1 0.02 0.04 0.07 0.07 -0.15 0.01 0.11 -0.28 0.01 34 1 -0.04 0.02 0.02 -0.09 0.07 -0.02 -0.16 0.24 0.02 35 1 -0.01 -0.10 -0.10 0.10 0.13 0.24 -0.14 -0.14 -0.33 36 1 -0.01 -0.04 0.06 0.06 -0.10 -0.21 -0.06 0.17 0.19 37 1 -0.06 0.01 0.06 0.14 0.10 0.07 -0.14 -0.22 -0.24 38 1 -0.01 -0.01 0.05 0.06 0.02 -0.07 -0.13 0.00 0.18 39 1 -0.23 -0.04 -0.12 -0.18 -0.04 -0.13 -0.07 0.02 -0.05 40 1 0.15 -0.03 0.25 0.16 -0.02 0.21 0.19 -0.01 0.20 41 1 0.66 0.20 -0.18 0.43 0.13 -0.12 0.14 0.05 -0.06 42 1 0.01 -0.00 0.00 -0.07 0.04 0.02 -0.18 0.10 0.04 43 1 0.21 0.07 -0.24 -0.22 -0.08 0.25 0.03 0.03 -0.02 44 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.04 -0.03 -0.01 45 1 0.13 0.03 0.01 -0.19 -0.04 0.01 0.02 0.01 -0.01 46 1 -0.00 0.00 -0.05 0.09 0.02 -0.07 -0.07 -0.02 0.10 47 1 -0.01 -0.01 0.04 0.10 0.03 -0.12 -0.06 -0.02 0.05 48 1 0.10 0.02 -0.03 -0.19 -0.04 0.02 0.04 0.01 0.01 82 83 84 A A A Frequencies -- 1141.5325 1157.8825 1169.2677 Red. masses -- 1.3817 1.6698 2.0765 Frc consts -- 1.0608 1.3190 1.6727 IR Inten -- 12.8362 58.7893 21.6832 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 0.03 -0.01 0.06 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.06 0.01 0.02 0.01 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 5 7 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.09 6 7 -0.04 -0.01 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.04 7 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.02 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.03 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 -0.08 11 6 0.05 -0.01 -0.03 -0.00 -0.02 -0.04 0.05 0.01 0.12 12 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 13 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.02 -0.10 -0.01 -0.02 14 6 -0.03 0.00 0.02 -0.01 -0.00 0.03 0.00 0.03 -0.08 15 6 -0.01 0.00 0.01 0.02 0.00 0.03 -0.05 -0.01 -0.10 16 6 -0.00 0.00 -0.00 -0.07 0.01 -0.11 -0.03 -0.01 0.01 17 6 -0.00 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.03 -0.00 0.04 21 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.08 0.00 -0.08 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 23 6 -0.01 -0.00 -0.00 -0.09 -0.01 -0.05 -0.02 -0.00 -0.01 24 6 0.05 0.01 0.03 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.04 0.01 0.03 26 6 0.04 0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 29 6 0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.00 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.09 -0.01 0.01 -0.09 0.02 -0.09 0.25 -0.01 0.28 33 1 0.01 -0.04 -0.01 -0.02 0.05 -0.01 -0.16 0.43 0.12 34 1 -0.02 0.02 -0.00 0.02 -0.07 -0.02 0.16 -0.35 -0.11 35 1 0.04 0.06 0.11 -0.01 0.06 0.05 0.08 -0.20 -0.14 36 1 0.02 -0.03 -0.08 0.00 0.03 -0.00 0.00 -0.15 -0.01 37 1 0.06 0.04 0.02 0.01 -0.00 -0.02 -0.03 0.07 0.15 38 1 0.03 0.01 -0.04 -0.00 -0.00 -0.04 -0.11 -0.02 0.14 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.31 0.00 0.01 0.01 40 1 0.03 -0.00 0.03 0.55 0.00 0.46 0.23 0.01 0.16 41 1 0.06 0.02 -0.01 -0.36 -0.10 0.08 0.17 0.04 -0.00 42 1 -0.01 0.01 0.01 0.10 -0.08 0.01 0.15 -0.04 -0.08 43 1 -0.06 -0.02 0.06 0.01 0.00 -0.02 -0.05 -0.02 0.07 44 1 0.01 -0.01 -0.01 0.04 -0.00 -0.03 -0.23 0.08 0.13 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.01 -0.01 46 1 -0.36 -0.12 0.43 0.02 0.01 -0.03 -0.05 -0.02 0.09 47 1 -0.31 -0.09 0.31 0.01 0.00 -0.00 -0.01 -0.00 -0.01 48 1 0.48 0.10 0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 85 86 87 A A A Frequencies -- 1171.8077 1198.7055 1201.7357 Red. masses -- 1.7094 1.2501 2.1776 Frc consts -- 1.3830 1.0583 1.8529 IR Inten -- 46.7611 32.7954 28.9707 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 -0.00 0.00 -0.01 -0.00 0.01 -0.03 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 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 -0.05 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.04 6 7 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.03 7 7 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.01 8 7 -0.07 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 9 7 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 0.00 -0.00 0.00 0.02 -0.00 0.04 0.07 -0.00 0.18 11 6 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.05 0.02 -0.09 12 6 0.02 -0.04 0.02 -0.01 -0.00 -0.01 -0.03 -0.02 -0.06 13 6 -0.02 -0.00 -0.00 -0.03 -0.01 0.01 -0.11 -0.04 0.03 14 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.05 16 6 0.00 -0.00 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.07 17 6 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.07 18 6 0.00 0.00 -0.00 0.03 0.01 -0.01 -0.01 -0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.00 -0.00 0.06 0.02 -0.02 20 6 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 -0.00 0.03 21 6 -0.03 -0.07 0.10 0.01 0.00 -0.01 0.03 0.01 -0.03 22 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 -0.00 23 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.07 0.07 -0.14 -0.00 -0.00 0.00 -0.01 -0.00 0.01 26 6 0.00 0.00 -0.00 0.04 0.01 0.02 -0.02 -0.00 -0.01 27 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.00 0.01 28 6 -0.00 -0.00 -0.00 -0.02 -0.01 0.04 0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 -0.03 -0.00 -0.02 0.01 0.00 0.01 30 6 -0.00 -0.00 0.00 0.08 0.02 -0.03 -0.03 -0.01 0.02 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 32 1 0.04 0.01 0.05 -0.02 -0.00 -0.04 -0.20 -0.03 -0.25 33 1 0.00 0.02 0.03 -0.03 0.06 0.01 -0.12 0.21 0.04 34 1 0.08 -0.15 -0.02 0.03 -0.05 -0.03 0.10 -0.19 -0.10 35 1 0.01 -0.03 -0.03 -0.02 0.04 0.02 -0.09 0.19 0.10 36 1 -0.00 -0.02 0.00 -0.00 0.03 0.00 -0.01 0.17 0.01 37 1 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.15 38 1 -0.03 -0.01 0.03 -0.01 0.00 0.01 -0.02 0.00 0.04 39 1 -0.05 -0.00 -0.05 -0.07 -0.00 -0.08 -0.30 -0.01 -0.35 40 1 -0.02 0.00 -0.03 0.06 0.00 0.03 0.24 0.01 0.14 41 1 0.09 0.02 -0.01 0.08 0.02 -0.01 0.31 0.08 -0.05 42 1 0.55 -0.54 0.10 0.02 -0.01 -0.01 0.06 -0.01 -0.03 43 1 -0.00 -0.00 0.01 -0.08 -0.02 0.06 0.08 0.03 -0.09 44 1 0.41 -0.04 -0.33 -0.02 0.01 0.01 -0.07 0.02 0.04 45 1 -0.01 -0.00 -0.00 0.42 0.08 0.06 -0.17 -0.03 -0.03 46 1 -0.01 -0.00 0.01 0.18 0.07 -0.32 -0.04 -0.02 0.08 47 1 -0.00 0.00 -0.00 -0.33 -0.11 0.49 0.14 0.05 -0.20 48 1 0.00 0.00 0.00 -0.47 -0.09 -0.07 0.18 0.03 0.02 88 89 90 A A A Frequencies -- 1228.7446 1233.1741 1241.0369 Red. masses -- 1.7257 2.2224 2.3006 Frc consts -- 1.5351 1.9912 2.0877 IR Inten -- 56.8077 14.1075 6.5434 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 -0.01 0.02 0.01 0.00 -0.00 -0.03 -0.01 0.02 5 7 0.05 -0.02 -0.03 -0.03 0.04 -0.02 -0.00 0.10 -0.10 6 7 -0.03 -0.00 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.01 7 7 -0.04 0.05 -0.02 0.02 -0.05 0.03 0.02 -0.08 0.07 8 7 -0.02 -0.04 0.07 0.02 0.03 -0.05 0.04 0.02 -0.05 9 7 0.01 0.00 -0.00 0.04 0.01 -0.02 -0.03 -0.01 0.01 10 6 0.08 0.04 -0.04 -0.03 -0.01 0.01 0.09 0.06 -0.05 11 6 0.03 -0.05 0.03 0.04 0.01 -0.01 0.01 -0.06 0.04 12 6 -0.04 -0.01 0.01 0.03 -0.01 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.01 0.02 0.00 -0.00 -0.05 -0.02 0.03 14 6 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.03 15 6 -0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.03 16 6 -0.03 -0.02 0.04 0.01 0.00 -0.01 -0.05 -0.03 0.07 17 6 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.01 -0.02 18 6 0.01 -0.00 0.04 0.01 -0.01 0.08 0.00 0.00 -0.01 19 6 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.02 0.01 -0.02 20 6 0.02 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 21 6 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.08 0.01 0.05 22 6 -0.04 -0.01 0.03 -0.11 -0.03 0.08 0.02 0.01 -0.02 23 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 24 6 0.07 0.02 -0.02 0.16 0.04 -0.05 -0.03 -0.01 0.01 25 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 0.02 26 6 0.01 0.00 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 27 6 0.02 0.01 -0.01 0.06 0.02 -0.02 -0.03 -0.01 0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.01 -0.00 0.02 0.01 -0.01 29 6 -0.02 -0.01 0.02 -0.05 -0.02 0.06 0.02 0.01 -0.01 30 6 -0.02 -0.01 0.01 -0.09 -0.02 0.05 0.07 0.02 -0.03 31 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 32 1 -0.08 0.13 0.04 0.03 -0.01 -0.03 -0.13 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.13 34 1 0.02 0.19 0.13 -0.03 -0.00 -0.01 -0.03 0.32 0.20 35 1 0.06 -0.08 -0.03 0.02 0.03 0.05 0.05 -0.11 -0.07 36 1 -0.00 -0.08 0.02 0.01 -0.01 -0.04 -0.01 -0.07 0.06 37 1 -0.00 0.06 0.10 0.04 0.02 -0.00 -0.03 0.05 0.10 38 1 0.10 0.01 -0.12 -0.00 0.00 0.00 0.13 0.02 -0.15 39 1 -0.08 0.00 -0.10 0.02 -0.00 0.03 -0.20 -0.00 -0.24 40 1 0.18 0.01 0.13 -0.05 -0.00 -0.03 0.25 0.01 0.19 41 1 0.05 0.01 0.02 -0.01 -0.00 -0.00 -0.03 -0.01 0.03 42 1 -0.41 0.31 0.02 0.26 -0.22 0.01 0.17 -0.19 0.05 43 1 0.22 0.06 -0.19 0.51 0.15 -0.42 -0.08 -0.03 0.06 44 1 0.50 -0.17 -0.27 -0.36 0.12 0.20 -0.38 0.11 0.22 45 1 -0.04 -0.01 -0.02 -0.04 -0.00 -0.06 -0.10 -0.02 0.02 46 1 0.04 0.01 -0.02 0.12 0.03 -0.08 -0.09 -0.03 0.09 47 1 -0.05 -0.01 0.03 -0.13 -0.03 0.06 0.03 0.01 -0.00 48 1 -0.11 -0.02 0.02 -0.24 -0.05 0.04 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.8124 1264.9841 1307.1650 Red. masses -- 2.4815 1.8417 4.9347 Frc consts -- 2.2655 1.7364 4.9679 IR Inten -- 15.1081 16.5541 102.6083 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.09 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.15 -0.03 -0.03 4 8 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 5 7 -0.00 -0.02 0.02 0.01 0.04 -0.03 -0.00 0.01 0.00 6 7 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.01 0.01 -0.00 8 7 -0.01 -0.00 0.01 0.01 -0.00 -0.01 0.01 0.00 -0.01 9 7 -0.09 -0.02 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.02 0.02 0.09 0.03 0.08 0.02 -0.01 0.07 11 6 0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.02 12 6 -0.00 0.02 -0.00 -0.01 -0.05 -0.02 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 -0.12 0.00 -0.12 -0.09 0.00 -0.09 14 6 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 15 6 0.00 -0.00 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.01 16 6 0.01 0.01 -0.02 0.04 0.03 -0.07 -0.10 0.04 -0.24 17 6 -0.00 -0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.06 0.13 18 6 -0.01 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.03 0.01 -0.00 0.02 0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.05 0.15 0.02 0.04 21 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.00 0.00 -0.01 22 6 -0.05 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.01 -0.02 -0.02 0.07 0.37 0.08 -0.00 24 6 0.07 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.02 26 6 -0.05 -0.02 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.07 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.04 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 30 6 0.26 0.06 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.05 -0.05 -0.11 0.14 -0.00 -0.08 0.18 0.04 33 1 -0.01 0.05 0.03 -0.02 0.01 -0.03 0.01 -0.01 -0.05 34 1 0.00 -0.07 -0.05 0.04 0.06 0.05 -0.01 -0.10 -0.06 35 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.01 36 1 0.01 0.02 -0.03 -0.01 0.00 0.03 -0.00 -0.01 0.03 37 1 0.02 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.02 38 1 -0.03 -0.00 0.03 0.01 -0.00 -0.08 0.00 0.01 0.00 39 1 0.05 0.00 0.06 0.51 0.00 0.56 -0.40 -0.08 -0.10 40 1 -0.06 -0.00 -0.05 -0.23 0.01 -0.25 0.17 0.01 0.12 41 1 0.02 0.00 -0.01 0.42 0.10 -0.07 -0.53 -0.18 0.26 42 1 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.00 43 1 0.27 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.05 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.03 0.00 45 1 -0.57 -0.12 0.04 0.01 0.00 0.00 0.01 0.00 0.00 46 1 -0.36 -0.11 0.37 0.01 0.00 -0.01 -0.01 -0.00 0.01 47 1 -0.04 -0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 48 1 -0.27 -0.05 -0.03 0.02 0.00 -0.00 -0.01 -0.00 -0.00 94 95 96 A A A Frequencies -- 1312.2612 1317.2368 1328.1231 Red. masses -- 3.2986 1.5756 1.6922 Frc consts -- 3.3467 1.6107 1.7587 IR Inten -- 44.5953 5.4132 17.2841 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 5 7 -0.07 0.16 -0.09 0.01 -0.00 0.00 -0.03 -0.05 0.07 6 7 0.00 -0.00 0.00 0.05 0.01 0.03 0.01 0.00 -0.00 7 7 -0.11 0.11 -0.02 0.01 -0.01 0.00 -0.03 0.06 -0.04 8 7 0.13 0.00 -0.12 -0.01 -0.00 0.01 0.02 0.03 -0.05 9 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.08 -0.04 0.05 11 6 -0.02 0.04 0.01 -0.02 -0.01 -0.00 0.03 -0.11 -0.04 12 6 0.04 -0.07 0.06 -0.00 -0.00 -0.01 0.01 0.03 -0.03 13 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.05 -0.03 15 6 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 0.01 16 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.00 -0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 18 6 -0.02 -0.00 -0.01 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 19 6 -0.01 -0.00 0.00 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 -0.01 0.00 -0.02 21 6 -0.03 0.01 0.02 0.00 0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.01 -0.01 -0.01 0.06 -0.00 -0.00 0.00 23 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.02 24 6 0.00 0.00 -0.02 -0.02 0.01 -0.14 -0.00 -0.00 -0.00 25 6 -0.01 -0.19 0.21 0.00 0.01 -0.01 0.01 -0.05 0.04 26 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 27 6 0.01 0.00 -0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.03 -0.01 0.02 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.02 0.00 0.02 0.00 0.00 -0.00 30 6 0.00 -0.00 0.01 0.01 -0.00 0.07 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 32 1 0.13 -0.22 -0.03 -0.03 0.00 -0.01 -0.29 0.78 0.25 33 1 -0.02 0.14 -0.02 -0.01 0.02 0.01 0.03 -0.07 0.08 34 1 0.18 -0.42 -0.07 -0.00 0.03 0.01 -0.06 0.03 -0.05 35 1 -0.02 0.01 0.00 -0.02 -0.00 -0.02 0.06 -0.06 -0.05 36 1 0.01 0.01 -0.05 0.00 0.00 0.00 -0.05 -0.05 0.18 37 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.09 0.05 0.16 38 1 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.11 0.03 -0.12 39 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.05 40 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.05 41 1 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.03 42 1 0.11 -0.10 0.01 -0.02 0.01 -0.00 0.16 -0.12 -0.01 43 1 0.00 0.00 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.00 44 1 0.55 -0.39 -0.05 -0.03 0.03 0.00 0.07 -0.07 0.02 45 1 0.06 0.01 0.01 0.52 0.10 0.06 0.01 0.00 0.00 46 1 -0.03 -0.01 0.06 -0.28 -0.10 0.45 -0.01 -0.00 0.01 47 1 0.02 0.01 -0.03 0.19 0.06 -0.29 0.01 0.00 -0.01 48 1 -0.06 -0.01 -0.00 -0.48 -0.09 -0.03 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1344.2802 1349.5039 1357.7378 Red. masses -- 1.7672 3.1394 1.6424 Frc consts -- 1.8815 3.3686 1.7839 IR Inten -- 12.5772 1.9461 17.9640 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 0.00 -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 0.00 0.01 -0.00 -0.01 0.01 0.01 5 7 0.01 0.09 -0.06 0.00 0.05 -0.03 0.02 -0.07 0.08 6 7 0.02 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 0.00 7 7 0.02 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.06 -0.04 8 7 -0.00 -0.05 0.06 -0.00 -0.03 0.03 -0.00 0.07 -0.08 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.08 -0.02 0.01 -0.05 -0.01 0.00 0.01 0.02 -0.01 11 6 -0.02 -0.02 -0.03 0.03 0.00 0.00 -0.01 0.04 0.02 12 6 0.04 -0.12 -0.03 0.02 -0.05 -0.01 0.01 -0.07 -0.09 13 6 0.03 -0.01 0.02 0.02 -0.00 0.01 0.00 0.00 -0.02 14 6 0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.01 15 6 0.02 -0.00 0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.00 16 6 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 18 6 -0.06 -0.01 -0.04 0.20 0.02 0.15 0.00 0.00 0.00 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 20 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.05 0.05 22 6 -0.00 -0.00 0.03 -0.00 0.01 -0.09 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 24 6 0.02 0.01 -0.02 -0.04 -0.02 0.13 -0.00 -0.00 0.00 25 6 0.01 0.02 -0.03 0.01 0.01 -0.02 -0.00 -0.03 0.04 26 6 0.03 0.00 0.01 -0.10 -0.01 -0.06 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.01 -0.02 0.00 -0.07 -0.00 -0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.01 -0.00 0.02 0.00 0.01 -0.08 0.00 0.00 -0.00 30 6 -0.03 -0.00 -0.05 0.10 0.00 0.19 0.00 -0.00 0.00 31 6 0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 32 1 0.06 0.19 0.19 0.02 0.08 0.05 0.09 -0.25 -0.08 33 1 -0.26 0.72 0.33 -0.13 0.36 0.15 -0.13 0.25 0.34 34 1 0.10 0.02 0.07 0.04 -0.02 0.02 -0.08 0.70 0.27 35 1 -0.02 -0.02 -0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 36 1 0.00 -0.02 0.05 -0.01 -0.01 0.02 0.03 0.01 -0.07 37 1 -0.07 -0.01 0.03 0.01 0.01 0.02 0.02 -0.02 -0.07 38 1 0.08 0.02 -0.12 0.04 0.01 -0.06 0.12 0.02 -0.18 39 1 -0.04 -0.01 -0.04 -0.03 -0.00 -0.02 0.00 -0.01 0.02 40 1 -0.04 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.00 0.02 41 1 -0.06 -0.01 -0.00 -0.03 -0.01 -0.00 -0.03 -0.01 0.01 42 1 -0.15 0.14 -0.01 -0.07 0.07 -0.01 0.13 -0.15 0.06 43 1 0.01 0.00 0.02 -0.01 0.01 -0.09 -0.00 0.00 0.00 44 1 -0.03 0.04 -0.02 -0.01 0.01 -0.01 0.03 -0.04 0.02 45 1 -0.10 -0.02 0.00 0.23 0.05 -0.03 0.00 0.00 -0.00 46 1 0.03 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 -0.00 47 1 -0.10 -0.03 0.15 0.32 0.11 -0.51 0.00 0.00 -0.00 48 1 0.12 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5654 1387.7665 1394.1263 Red. masses -- 2.7401 1.3648 2.8292 Frc consts -- 3.0993 1.5486 3.2399 IR Inten -- 24.0056 2.3288 18.3720 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 -0.01 2 9 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 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 0.00 0.01 0.00 -0.01 -0.01 5 7 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 6 7 0.05 0.01 0.01 -0.01 -0.00 -0.01 -0.07 -0.01 -0.05 7 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 8 7 -0.00 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.05 0.04 0.00 -0.00 -0.01 -0.01 0.03 0.04 0.02 11 6 -0.11 -0.02 -0.09 -0.00 0.02 0.02 -0.10 -0.04 -0.11 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 6 0.00 0.01 -0.07 0.00 0.01 -0.02 0.02 0.02 -0.10 14 6 0.05 -0.01 -0.03 0.01 -0.09 -0.12 0.04 0.05 0.04 15 6 0.03 -0.01 0.06 -0.00 -0.00 0.01 0.05 -0.01 0.08 16 6 -0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.04 -0.02 0.05 17 6 0.02 -0.00 0.03 0.00 -0.00 0.01 0.03 -0.00 0.05 18 6 -0.12 -0.01 -0.08 0.03 0.01 0.02 0.12 0.02 0.08 19 6 0.01 -0.00 0.02 0.00 -0.00 0.01 0.03 -0.00 0.04 20 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.05 -0.02 0.03 21 6 0.00 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.02 0.02 22 6 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 23 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.02 -0.08 24 6 0.11 0.01 0.13 -0.03 -0.00 -0.04 -0.09 -0.01 -0.10 25 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 26 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.02 27 6 0.03 0.01 -0.09 -0.01 -0.00 0.03 -0.03 -0.01 0.07 28 6 0.01 0.01 -0.10 -0.00 -0.00 0.03 -0.02 -0.01 0.09 29 6 -0.09 -0.02 -0.03 0.03 0.00 0.01 0.09 0.02 0.02 30 6 0.06 -0.00 0.15 -0.02 0.00 -0.04 -0.04 0.00 -0.11 31 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 32 1 0.55 0.02 0.51 0.02 -0.06 -0.02 0.54 0.12 0.54 33 1 0.02 -0.09 -0.05 -0.01 0.03 0.01 0.01 -0.04 -0.04 34 1 -0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 35 1 -0.07 0.20 0.00 0.12 0.48 0.32 -0.14 -0.10 -0.19 36 1 -0.07 0.13 0.19 -0.26 0.29 0.39 0.09 -0.07 -0.06 37 1 -0.14 -0.00 0.24 0.04 0.12 0.54 -0.17 -0.08 -0.10 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.18 39 1 0.02 -0.01 0.04 0.00 -0.00 0.01 0.02 -0.01 0.03 40 1 0.02 -0.00 0.03 0.00 -0.00 0.01 0.01 -0.01 0.03 41 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 -0.00 0.02 42 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.03 0.01 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.11 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.02 45 1 -0.18 -0.03 -0.05 0.06 0.01 0.01 0.15 0.03 0.03 46 1 0.02 0.01 -0.08 -0.01 -0.00 0.03 -0.01 -0.01 0.05 47 1 -0.08 -0.02 0.02 0.03 0.01 -0.01 0.09 0.02 -0.06 48 1 -0.06 -0.01 -0.03 0.02 0.00 0.01 0.01 0.00 0.01 103 104 105 A A A Frequencies -- 1395.2581 1403.7362 1433.8023 Red. masses -- 4.8679 3.9104 1.4314 Frc consts -- 5.5834 4.5399 1.7338 IR Inten -- 26.5844 31.7487 179.2887 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.02 0.01 0.01 -0.01 0.01 0.02 0.04 -0.05 -0.03 5 7 -0.10 -0.00 0.08 -0.01 -0.02 0.02 -0.03 0.01 0.01 6 7 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.00 -0.00 7 7 -0.15 0.11 0.01 -0.03 0.03 0.00 0.00 0.01 -0.01 8 7 0.04 -0.18 0.16 0.01 -0.02 0.02 0.00 -0.02 0.01 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.03 -0.01 -0.00 0.08 0.00 -0.06 -0.03 0.13 -0.01 11 6 -0.02 0.02 0.00 -0.11 0.01 -0.06 0.03 -0.03 -0.01 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 0.01 0.03 -0.09 -0.07 -0.07 0.23 -0.00 -0.02 0.02 14 6 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.04 -0.01 0.06 -0.01 -0.00 0.00 16 6 -0.04 -0.02 0.05 0.12 0.05 -0.11 0.04 0.01 0.00 17 6 0.03 -0.00 0.04 -0.10 0.01 -0.13 -0.03 -0.00 -0.01 18 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 -0.00 19 6 0.02 -0.00 0.04 -0.09 0.01 -0.13 -0.03 -0.00 -0.02 20 6 -0.04 -0.02 0.03 0.15 0.05 -0.06 0.04 0.01 -0.01 21 6 -0.07 0.24 -0.20 -0.02 0.04 -0.03 0.01 0.02 -0.02 22 6 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 0.02 -0.07 -0.03 -0.06 0.20 -0.01 -0.01 0.01 24 6 0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 25 6 0.25 -0.13 -0.08 0.04 -0.02 -0.01 0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 30 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -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 0.09 -0.09 0.03 0.59 -0.20 0.40 -0.08 0.09 -0.03 33 1 0.08 -0.24 0.18 0.05 -0.13 -0.14 0.00 -0.07 0.13 34 1 0.08 0.22 0.11 -0.08 0.09 0.03 0.07 0.24 0.14 35 1 -0.02 0.02 -0.00 -0.12 0.09 -0.07 0.11 -0.02 0.08 36 1 -0.00 0.02 -0.00 0.02 0.02 0.02 -0.06 0.04 0.09 37 1 -0.01 -0.00 0.02 -0.14 -0.04 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.19 -0.52 -0.11 0.72 39 1 0.02 -0.00 0.04 -0.01 0.01 -0.04 0.01 -0.01 0.02 40 1 0.01 -0.01 0.03 0.04 0.01 -0.01 0.02 -0.00 0.03 41 1 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.06 -0.02 0.02 42 1 0.44 -0.14 -0.23 0.09 -0.04 -0.03 0.02 0.01 -0.02 43 1 0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 -0.00 -0.00 44 1 -0.33 0.05 0.24 -0.07 0.01 0.05 0.04 -0.02 -0.01 45 1 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1456.4748 1459.8137 1468.5444 Red. masses -- 1.3291 3.6798 2.9756 Frc consts -- 1.6612 4.6203 3.7809 IR Inten -- 19.9613 18.9374 17.5859 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 -0.02 0.01 -0.04 3 9 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.00 0.02 4 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 5 7 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.02 6 7 -0.00 -0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 7 7 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.05 11 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 6 -0.06 0.05 -0.04 0.01 -0.01 0.01 0.04 -0.02 0.03 13 6 0.00 0.01 -0.03 -0.00 -0.00 0.01 0.00 0.03 -0.10 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 0.01 0.00 -0.01 -0.00 0.00 -0.01 16 6 0.06 0.00 0.04 -0.02 -0.00 -0.01 0.18 0.00 0.15 17 6 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.13 -0.03 -0.01 18 6 -0.01 -0.00 0.00 -0.12 -0.02 0.01 -0.01 -0.00 -0.00 19 6 -0.06 -0.01 -0.01 0.01 0.00 0.00 -0.15 -0.03 0.00 20 6 0.06 0.01 0.01 -0.01 -0.00 -0.00 0.17 0.02 0.05 21 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 22 6 0.00 0.00 -0.00 0.04 0.01 -0.04 0.00 0.00 -0.00 23 6 -0.01 0.01 -0.04 0.00 -0.00 0.01 -0.05 0.02 -0.14 24 6 0.00 0.00 0.00 0.06 0.01 0.04 0.00 0.00 0.00 25 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 26 6 0.01 0.00 -0.00 0.24 0.06 -0.08 0.01 0.00 -0.00 27 6 -0.01 -0.00 0.01 -0.19 -0.05 0.08 -0.00 -0.00 0.00 28 6 -0.01 -0.00 0.00 -0.21 -0.05 0.07 -0.00 -0.00 0.00 29 6 0.01 0.00 -0.00 0.21 0.05 -0.07 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.01 -0.01 0.07 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 32 1 -0.01 0.02 0.00 -0.03 -0.01 -0.02 -0.07 0.06 -0.03 33 1 0.01 -0.33 0.55 -0.00 0.05 -0.08 -0.01 0.26 -0.42 34 1 0.69 -0.13 0.14 -0.10 0.02 -0.02 -0.50 -0.03 -0.17 35 1 -0.02 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.02 0.00 36 1 0.01 -0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.04 0.01 37 1 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 38 1 0.07 0.01 -0.11 -0.02 -0.00 0.02 0.07 0.02 -0.10 39 1 0.01 -0.01 0.06 -0.00 0.00 -0.02 0.06 -0.03 0.20 40 1 0.03 -0.01 0.09 -0.01 0.00 -0.02 0.08 -0.05 0.25 41 1 -0.11 -0.04 0.06 0.03 0.01 -0.02 -0.33 -0.12 0.20 42 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.01 -0.00 0.00 -0.10 -0.03 0.06 -0.00 -0.00 0.00 44 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 0.01 45 1 -0.03 -0.00 -0.01 -0.47 -0.08 -0.16 -0.01 -0.00 -0.00 46 1 0.00 0.00 -0.02 0.07 0.05 -0.32 0.00 0.00 -0.01 47 1 0.00 0.00 -0.02 0.04 0.04 -0.32 -0.00 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.46 -0.08 -0.16 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 1472.3279 1481.1905 1491.9978 Red. masses -- 1.0401 1.1062 3.6468 Frc consts -- 1.3284 1.4299 4.7829 IR Inten -- 9.0466 4.4656 36.0683 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 0.02 -0.02 -0.01 5 7 -0.00 0.00 -0.00 0.03 -0.02 -0.01 0.27 -0.14 -0.11 6 7 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.13 0.08 0.04 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.06 -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 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.04 -0.01 11 6 -0.02 -0.02 0.00 -0.04 0.01 -0.02 0.03 -0.02 0.01 12 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 0.04 0.05 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 14 6 -0.02 -0.03 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.00 15 6 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -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 -0.01 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 0.00 0.01 -0.16 0.03 0.11 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 0.01 -0.01 -0.01 0.14 -0.07 -0.05 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 0.06 0.09 0.11 -0.03 0.08 -0.07 0.06 -0.02 33 1 0.00 -0.00 0.01 -0.02 0.04 -0.01 -0.17 0.42 -0.10 34 1 0.01 -0.01 -0.00 0.03 -0.06 -0.02 0.09 -0.30 -0.07 35 1 -0.14 -0.28 -0.25 0.53 -0.36 0.24 -0.18 0.12 -0.08 36 1 -0.01 0.62 -0.24 -0.21 -0.01 0.42 0.06 0.02 -0.14 37 1 0.54 0.26 0.16 0.33 0.05 -0.40 -0.10 -0.00 0.17 38 1 0.03 0.01 -0.04 0.04 0.01 -0.06 -0.19 -0.04 0.28 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 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 41 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.01 -0.03 0.02 0.08 -0.20 0.13 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 -0.00 -0.04 0.01 0.02 -0.33 0.08 0.21 45 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 47 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 1510.3847 1535.7650 1553.0367 Red. masses -- 3.7336 3.6006 4.1864 Frc consts -- 5.0183 5.0036 5.9492 IR Inten -- 1.9164 168.4255 101.4668 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 -0.05 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.12 0.03 6 7 -0.03 -0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 7 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 -0.13 0.02 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.02 -0.00 -0.01 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 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 0.20 0.04 0.03 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 0.09 0.02 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.12 0.01 -0.16 -0.00 0.00 -0.00 18 6 -0.13 -0.05 0.27 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.10 0.02 -0.15 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.10 -0.05 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.23 0.24 -0.04 22 6 0.09 0.04 -0.22 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.22 0.03 0.07 0.00 0.00 -0.00 24 6 -0.03 -0.00 -0.01 -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 -0.24 0.12 0.09 26 6 0.06 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 0.10 0.03 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.02 -0.09 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.14 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.00 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 -0.02 0.05 0.02 -0.04 0.15 -0.07 34 1 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.13 0.07 -0.03 35 1 0.04 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.03 0.04 0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 37 1 0.05 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 0.01 38 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.02 39 1 -0.01 -0.00 -0.01 0.44 0.02 0.37 0.00 -0.00 0.00 40 1 -0.00 -0.00 -0.00 0.38 0.01 0.27 0.00 -0.00 0.01 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.03 0.01 0.00 0.00 42 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.47 -0.34 -0.07 43 1 -0.31 -0.07 0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 0.00 -0.01 0.00 0.01 0.47 -0.12 -0.30 45 1 -0.24 -0.05 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.29 -0.10 0.40 -0.00 -0.00 0.01 -0.00 -0.00 0.00 47 1 -0.25 -0.08 0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.36 -0.08 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 1562.7331 1569.4867 1612.9990 Red. masses -- 6.3238 4.8066 7.2509 Frc consts -- 9.0991 6.9759 11.1150 IR Inten -- 4.7483 59.3459 0.0686 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 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.27 -0.07 0.13 -0.17 -0.04 0.08 -0.07 -0.02 0.06 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 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 10 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 11 6 -0.07 -0.02 -0.01 -0.06 -0.01 -0.01 -0.02 -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 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.38 0.09 -0.11 0.30 0.07 -0.08 0.10 0.02 -0.04 16 6 -0.00 -0.00 0.01 -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 0.05 -0.21 -0.16 -0.05 0.14 -0.01 0.01 -0.13 19 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 -0.07 -0.03 0.17 0.04 0.02 -0.09 -0.00 -0.01 0.06 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 -0.17 -0.04 0.04 0.18 0.05 -0.11 0.16 -0.01 0.37 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.14 0.02 0.06 -0.08 -0.01 -0.04 -0.17 -0.02 -0.18 27 6 0.01 0.01 -0.03 -0.00 -0.01 0.10 0.00 0.03 -0.25 28 6 0.03 0.02 -0.15 -0.06 -0.02 0.11 -0.02 -0.03 0.26 29 6 0.05 0.01 -0.02 -0.16 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.06 -0.02 0.14 0.15 0.03 -0.04 -0.13 0.00 -0.31 31 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 32 1 -0.24 0.01 -0.13 -0.17 0.00 -0.09 -0.07 -0.00 -0.04 33 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.05 -0.03 0.02 0.04 -0.02 0.02 0.01 -0.00 0.00 36 1 -0.05 0.08 0.08 -0.04 0.06 0.07 -0.01 0.01 0.02 37 1 0.07 0.02 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 38 1 -0.02 -0.01 0.03 -0.02 -0.00 0.03 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.19 0.04 -0.01 -0.20 -0.05 0.08 0.02 -0.00 0.06 44 1 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.45 -0.09 0.01 0.36 0.07 -0.01 0.27 0.07 -0.15 46 1 -0.12 -0.04 0.14 0.25 0.07 -0.24 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.21 0.22 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.20 -0.04 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.4623 1669.6064 1679.4402 Red. masses -- 8.7095 6.0869 7.8379 Frc consts -- 14.0122 9.9971 13.0250 IR Inten -- 86.6584 211.2398 161.9490 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 0.01 0.01 -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 0.04 -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 0.00 13 6 0.07 0.10 -0.36 0.00 0.00 -0.00 -0.23 -0.04 -0.04 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 16 6 -0.14 -0.08 0.21 -0.00 -0.00 0.00 0.38 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.02 0.16 18 6 0.00 0.00 -0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.29 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.34 -0.08 0.02 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 -0.09 -0.13 0.46 -0.00 -0.00 0.00 0.22 0.04 0.03 24 6 0.00 0.00 -0.00 -0.19 -0.05 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.24 0.07 -0.19 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.23 -0.06 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.04 -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 -0.03 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.02 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -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 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.01 39 1 -0.30 -0.05 -0.11 0.00 -0.00 0.00 -0.18 0.03 -0.30 40 1 0.30 0.07 0.00 -0.00 0.00 -0.00 0.18 -0.04 0.32 41 1 -0.25 -0.01 -0.16 -0.00 -0.00 0.00 0.29 0.10 -0.16 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 -0.02 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 -0.36 -0.06 -0.12 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.11 -0.06 0.34 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.05 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.33 0.05 0.12 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2311.2193 3066.7360 3090.4762 Red. masses -- 12.6684 1.0366 1.0835 Frc consts -- 39.8708 5.7439 6.0973 IR Inten -- 297.9475 42.6954 12.0442 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 -0.12 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 0.04 -0.06 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 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 -0.04 -0.04 -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 -0.01 -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 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 -0.11 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.72 0.17 -0.33 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 -0.58 -0.43 0.67 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.03 -0.01 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 35 1 0.00 0.00 -0.00 -0.29 -0.21 0.34 0.04 0.03 -0.04 36 1 -0.00 0.00 0.00 0.57 0.09 0.24 0.02 0.00 0.01 37 1 0.00 -0.00 0.00 -0.23 0.53 -0.16 -0.02 0.03 -0.01 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 -0.01 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 0.00 124 125 126 A A A Frequencies -- 3091.5026 3161.3632 3178.0959 Red. masses -- 1.0633 1.1027 1.1033 Frc consts -- 5.9875 6.4930 6.5655 IR Inten -- 42.9861 38.5417 2.0330 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 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.06 0.04 -0.06 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 -0.01 -0.01 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 -0.00 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 -0.07 -0.05 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.82 0.26 0.08 -0.00 -0.00 -0.00 -0.46 -0.14 -0.05 34 1 -0.16 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.05 0.03 -0.06 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.01 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -0.01 0.03 -0.01 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3181.3524 3198.5376 3205.9921 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5739 6.5557 6.5965 IR Inten -- 19.6656 12.7418 8.8297 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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.01 0.00 -0.01 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 0.05 0.06 -0.05 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 0.01 -0.07 -0.00 -0.00 0.01 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.02 28 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 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 -0.05 -0.03 0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.02 -0.03 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.50 -0.35 0.60 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.30 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 37 1 0.15 -0.31 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 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 -0.06 -0.09 0.84 0.00 0.01 -0.06 46 1 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.32 -0.04 -0.23 47 1 -0.00 -0.00 -0.00 -0.41 -0.05 -0.30 0.05 0.01 0.04 48 1 0.00 0.00 -0.00 -0.01 -0.01 0.08 -0.07 -0.10 0.90 130 131 132 A A A Frequencies -- 3215.9556 3217.3528 3225.2186 Red. masses -- 1.0960 1.0874 1.0943 Frc consts -- 6.6786 6.6321 6.7069 IR Inten -- 19.8907 0.3141 4.8924 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 0.05 0.02 -0.05 -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 0.01 -0.01 0.04 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 0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.01 -0.05 28 6 -0.06 -0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.04 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 -0.55 -0.26 0.57 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 0.00 41 1 -0.00 0.00 -0.00 -0.17 0.09 -0.52 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.04 -0.06 0.51 0.00 0.00 -0.00 0.00 0.01 -0.05 46 1 0.08 0.01 0.06 -0.00 -0.00 -0.00 0.73 0.09 0.53 47 1 0.68 0.09 0.50 -0.00 -0.00 -0.00 -0.07 -0.01 -0.05 48 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.03 -0.04 0.39 133 134 135 A A A Frequencies -- 3230.6278 3242.8115 3253.6108 Red. masses -- 1.0956 1.0939 1.0962 Frc consts -- 6.7370 6.7777 6.8370 IR Inten -- 11.6473 0.3204 5.5254 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 0.03 0.02 -0.03 -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 0.06 0.03 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.07 -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 0.04 -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 -0.01 0.03 -0.03 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 0.00 -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 -0.36 -0.17 0.37 0.02 0.01 -0.02 -0.00 -0.00 0.00 40 1 -0.01 -0.00 0.01 -0.65 -0.31 0.69 0.00 0.00 -0.00 41 1 0.26 -0.14 0.78 0.00 -0.00 0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.32 -0.40 0.71 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 0.05 -0.34 0.32 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 -- 3258.3101 3273.1651 3656.2816 Red. masses -- 1.0992 1.0948 1.0669 Frc consts -- 6.8757 6.9106 8.4030 IR Inten -- 7.4443 2.1662 340.7984 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 0.02 -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 0.01 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 0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.05 -0.00 -0.07 -0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 -0.06 0.05 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 -0.00 -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 -0.01 0.00 -0.00 0.00 0.00 -0.25 0.96 -0.10 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 -0.17 -0.21 0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 0.62 0.03 0.78 -0.00 -0.00 -0.00 44 1 -0.10 0.64 -0.60 -0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.03 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 ------------------- - 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 -- 6147.46547******************** X 0.99911 0.04165 0.00701 Y -0.04095 0.91470 0.40206 Z 0.01034 -0.40199 0.91559 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01409 0.00291 0.00285 Rotational constants (GHZ): 0.29357 0.06056 0.05942 Zero-point vibrational energy 939159.5 (Joules/Mol) 224.46451 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.33 31.52 33.85 46.03 52.12 (Kelvin) 72.92 80.29 94.79 103.11 129.86 168.23 197.23 206.14 224.93 269.46 289.41 304.22 319.35 342.72 344.79 401.20 410.44 416.10 435.41 454.45 485.00 526.70 564.15 580.10 584.08 612.62 643.59 670.99 688.27 743.97 760.61 777.97 791.37 818.41 827.19 832.80 877.06 878.40 901.65 917.15 952.00 961.20 987.71 995.52 1023.06 1032.78 1044.15 1082.14 1095.81 1106.68 1110.04 1127.13 1184.02 1198.29 1210.36 1212.67 1237.54 1263.49 1274.35 1322.85 1330.08 1377.00 1389.90 1391.26 1411.03 1415.46 1419.51 1450.31 1480.24 1488.27 1492.03 1534.40 1538.43 1597.94 1619.47 1626.40 1642.41 1665.93 1682.32 1685.97 1724.67 1729.03 1767.89 1774.26 1785.58 1791.01 1820.03 1880.72 1888.05 1895.21 1910.87 1934.12 1941.64 1953.48 1993.52 1996.69 2005.84 2007.47 2019.66 2062.92 2095.54 2100.35 2112.91 2118.35 2131.10 2146.65 2173.11 2209.62 2234.47 2248.42 2258.14 2320.75 2377.52 2402.19 2416.34 3325.33 4412.35 4446.51 4447.98 4548.50 4572.57 4577.26 4601.98 4612.71 4627.04 4629.05 4640.37 4648.15 4665.68 4681.22 4687.98 4709.35 5260.57 Zero-point correction= 0.357707 (Hartree/Particle) Thermal correction to Energy= 0.384267 Thermal correction to Enthalpy= 0.385211 Thermal correction to Gibbs Free Energy= 0.297054 Sum of electronic and zero-point Energies= -1794.932117 Sum of electronic and thermal Energies= -1794.905557 Sum of electronic and thermal Enthalpies= -1794.904613 Sum of electronic and thermal Free Energies= -1794.992770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.131 101.940 185.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.353 95.978 104.464 Vibration 1 0.593 1.987 7.760 Vibration 2 0.593 1.985 6.453 Vibration 3 0.593 1.985 6.312 Vibration 4 0.594 1.983 5.702 Vibration 5 0.594 1.982 5.456 Vibration 6 0.595 1.977 4.791 Vibration 7 0.596 1.975 4.600 Vibration 8 0.597 1.971 4.273 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.654 Vibration 11 0.608 1.935 3.151 Vibration 12 0.614 1.916 2.844 Vibration 13 0.616 1.910 2.760 Vibration 14 0.620 1.896 2.594 Vibration 15 0.632 1.857 2.255 Vibration 16 0.638 1.838 2.123 Vibration 17 0.643 1.823 2.031 Vibration 18 0.648 1.808 1.943 Vibration 19 0.656 1.782 1.816 Vibration 20 0.657 1.780 1.806 Vibration 21 0.679 1.713 1.541 Vibration 22 0.683 1.701 1.502 Vibration 23 0.686 1.694 1.479 Vibration 24 0.694 1.669 1.402 Vibration 25 0.703 1.643 1.331 Vibration 26 0.718 1.601 1.226 Vibration 27 0.739 1.542 1.096 Vibration 28 0.760 1.487 0.992 Vibration 29 0.769 1.463 0.951 Vibration 30 0.771 1.457 0.941 Vibration 31 0.788 1.414 0.873 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.325 0.748 Vibration 34 0.835 1.298 0.714 Vibration 35 0.872 1.212 0.617 Vibration 36 0.884 1.187 0.590 Vibration 37 0.896 1.160 0.564 Vibration 38 0.905 1.140 0.544 Vibration 39 0.925 1.099 0.507 Vibration 40 0.931 1.085 0.495 Vibration 41 0.935 1.077 0.488 Vibration 42 0.969 1.012 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.231622-136 -136.635220 -314.614221 Total V=0 0.791442D+28 27.898419 64.238484 Vib (Bot) 0.241484-152 -152.617112 -351.413887 Vib (Bot) 1 0.182575D+02 1.261442 2.904578 Vib (Bot) 2 0.945479D+01 0.975652 2.246521 Vib (Bot) 3 0.880397D+01 0.944679 2.175203 Vib (Bot) 4 0.647128D+01 0.810990 1.867373 Vib (Bot) 5 0.571369D+01 0.756917 1.742865 Vib (Bot) 6 0.407871D+01 0.610522 1.405780 Vib (Bot) 7 0.370200D+01 0.568436 1.308873 Vib (Bot) 8 0.313228D+01 0.495861 1.141762 Vib (Bot) 9 0.287727D+01 0.458980 1.056841 Vib (Bot) 10 0.227787D+01 0.357529 0.823242 Vib (Bot) 11 0.174902D+01 0.242796 0.559058 Vib (Bot) 12 0.148448D+01 0.171574 0.395063 Vib (Bot) 13 0.141796D+01 0.151665 0.349222 Vib (Bot) 14 0.129463D+01 0.112144 0.258222 Vib (Bot) 15 0.106968D+01 0.029255 0.067361 Vib (Bot) 16 0.990832D+00 -0.004000 -0.009210 Vib (Bot) 17 0.938794D+00 -0.027429 -0.063159 Vib (Bot) 18 0.890437D+00 -0.050397 -0.116042 Vib (Bot) 19 0.823849D+00 -0.084152 -0.193767 Vib (Bot) 20 0.818354D+00 -0.087059 -0.200460 Vib (Bot) 21 0.689897D+00 -0.161216 -0.371212 Vib (Bot) 22 0.672075D+00 -0.172582 -0.397385 Vib (Bot) 23 0.661519D+00 -0.179458 -0.413217 Vib (Bot) 24 0.627494D+00 -0.202390 -0.466020 Vib (Bot) 25 0.596612D+00 -0.224308 -0.516488 Vib (Bot) 26 0.551851D+00 -0.258178 -0.594478 Vib (Bot) 27 0.498650D+00 -0.302204 -0.695850 Vib (Bot) 28 0.457176D+00 -0.339916 -0.782686 Vib (Bot) 29 0.441031D+00 -0.355531 -0.818640 Vib (Bot) 30 0.437127D+00 -0.359392 -0.827531 Vib (Bot) 31 0.410548D+00 -0.386636 -0.890263 Vib (Bot) 32 0.384198D+00 -0.415445 -0.956597 Vib (Bot) 33 0.362787D+00 -0.440349 -1.013941 Vib (Bot) 34 0.350102D+00 -0.455805 -1.049529 Vib (Bot) 35 0.312995D+00 -0.504463 -1.161568 Vib (Bot) 36 0.302904D+00 -0.518695 -1.194338 Vib (Bot) 37 0.292811D+00 -0.533413 -1.228228 Vib (Bot) 38 0.285308D+00 -0.544686 -1.254186 Vib (Bot) 39 0.270880D+00 -0.567223 -1.306079 Vib (Bot) 40 0.266391D+00 -0.574481 -1.322791 Vib (Bot) 41 0.263571D+00 -0.579103 -1.333434 Vib (Bot) 42 0.242534D+00 -0.615227 -1.416612 Vib (Bot) 43 0.241929D+00 -0.616312 -1.419110 Vib (V=0) 0.825140D+12 11.916527 27.438818 Vib (V=0) 1 0.187644D+02 1.273334 2.931960 Vib (V=0) 2 0.996800D+01 0.998608 2.299380 Vib (V=0) 3 0.931816D+01 0.969330 2.231965 Vib (V=0) 4 0.699056D+01 0.844512 1.944561 Vib (V=0) 5 0.623552D+01 0.794873 1.830263 Vib (V=0) 6 0.460924D+01 0.663629 1.528063 Vib (V=0) 7 0.423561D+01 0.626916 1.443528 Vib (V=0) 8 0.367194D+01 0.564895 1.300720 Vib (V=0) 9 0.342039D+01 0.534076 1.229754 Vib (V=0) 10 0.283210D+01 0.452109 1.041019 Vib (V=0) 11 0.231909D+01 0.365317 0.841174 Vib (V=0) 12 0.206642D+01 0.315219 0.725818 Vib (V=0) 13 0.200354D+01 0.301797 0.694914 Vib (V=0) 14 0.188782D+01 0.275962 0.635425 Vib (V=0) 15 0.168077D+01 0.225508 0.519252 Vib (V=0) 16 0.160984D+01 0.206783 0.476136 Vib (V=0) 17 0.156364D+01 0.194137 0.447018 Vib (V=0) 18 0.152121D+01 0.182190 0.419509 Vib (V=0) 19 0.146371D+01 0.165454 0.380971 Vib (V=0) 20 0.145901D+01 0.164059 0.377759 Vib (V=0) 21 0.135203D+01 0.130987 0.301609 Vib (V=0) 22 0.133767D+01 0.126348 0.290927 Vib (V=0) 23 0.132922D+01 0.123597 0.284593 Vib (V=0) 24 0.130234D+01 0.114724 0.264163 Vib (V=0) 25 0.127843D+01 0.106675 0.245629 Vib (V=0) 26 0.124467D+01 0.095056 0.218874 Vib (V=0) 27 0.120615D+01 0.081402 0.187436 Vib (V=0) 28 0.117750D+01 0.070962 0.163396 Vib (V=0) 29 0.116671D+01 0.066965 0.154192 Vib (V=0) 30 0.116414D+01 0.066005 0.151981 Vib (V=0) 31 0.114695D+01 0.059546 0.137110 Vib (V=0) 32 0.113056D+01 0.053294 0.122715 Vib (V=0) 33 0.111775D+01 0.048344 0.111317 Vib (V=0) 34 0.111039D+01 0.045474 0.104708 Vib (V=0) 35 0.108989D+01 0.037381 0.086073 Vib (V=0) 36 0.108459D+01 0.035268 0.081206 Vib (V=0) 37 0.107943D+01 0.033194 0.076432 Vib (V=0) 38 0.107567D+01 0.031681 0.072948 Vib (V=0) 39 0.106866D+01 0.028840 0.066407 Vib (V=0) 40 0.106654D+01 0.027976 0.064417 Vib (V=0) 41 0.106522D+01 0.027438 0.063178 Vib (V=0) 42 0.105572D+01 0.023548 0.054221 Vib (V=0) 43 0.105545D+01 0.023440 0.053972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267023D+08 7.426549 17.100260 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000298 -0.000004154 -0.000002044 2 9 -0.000000189 -0.000003033 -0.000001987 3 9 0.000000283 0.000001970 -0.000002440 4 8 0.000000150 0.000001871 0.000000706 5 7 -0.000000298 -0.000001598 0.000003040 6 7 0.000000047 -0.000000238 -0.000001238 7 7 -0.000000107 0.000000173 0.000004364 8 7 -0.000000349 -0.000001658 0.000005076 9 7 0.000000221 0.000003317 0.000002430 10 6 0.000000009 0.000000048 -0.000000289 11 6 0.000000048 -0.000000469 -0.000002356 12 6 -0.000000236 -0.000001870 0.000001287 13 6 0.000000088 0.000000587 -0.000000925 14 6 0.000000287 0.000001468 -0.000003814 15 6 -0.000000046 -0.000001389 -0.000001819 16 6 -0.000000007 -0.000000965 -0.000001737 17 6 0.000000222 0.000002615 -0.000000611 18 6 -0.000000092 -0.000001531 -0.000000837 19 6 -0.000000007 -0.000000577 -0.000002250 20 6 0.000000361 0.000003125 -0.000001084 21 6 -0.000000351 -0.000002602 0.000003488 22 6 -0.000000302 -0.000003669 -0.000001226 23 6 0.000000238 0.000001536 -0.000002005 24 6 -0.000000065 -0.000000507 -0.000000199 25 6 -0.000000256 0.000000077 0.000005531 26 6 -0.000000207 -0.000001747 0.000000281 27 6 0.000000173 0.000001734 0.000000142 28 6 -0.000000085 -0.000000766 0.000000958 29 6 0.000000168 0.000002709 0.000000802 30 6 0.000000079 0.000001479 0.000001155 31 6 0.000000172 0.000002488 0.000001877 32 1 -0.000000044 -0.000001745 -0.000003198 33 1 -0.000000252 -0.000001988 0.000001966 34 1 -0.000000332 -0.000003404 0.000000520 35 1 0.000000374 0.000002748 -0.000002992 36 1 0.000000364 0.000002104 -0.000004211 37 1 0.000000309 0.000001064 -0.000005301 38 1 0.000000095 0.000001914 0.000002177 39 1 0.000000348 0.000003848 0.000000060 40 1 -0.000000055 -0.000001816 -0.000002903 41 1 0.000000472 0.000004732 -0.000000869 42 1 -0.000000480 -0.000004040 0.000002615 43 1 -0.000000427 -0.000004987 -0.000001064 44 1 -0.000000151 0.000001212 0.000006786 45 1 -0.000000317 -0.000003465 0.000000062 46 1 0.000000266 0.000002677 -0.000000174 47 1 -0.000000200 -0.000001725 0.000001245 48 1 0.000000380 0.000004449 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000002031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000047 RMS 0.000000011 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 --- 0.00156 0.00183 0.00263 0.00289 0.00438 Eigenvalues --- 0.00584 0.00850 0.01042 0.01347 0.01378 Eigenvalues --- 0.01415 0.01552 0.01614 0.01700 0.01719 Eigenvalues --- 0.01826 0.01837 0.02167 0.02203 0.02273 Eigenvalues --- 0.02280 0.02306 0.02353 0.02408 0.02488 Eigenvalues --- 0.02615 0.02644 0.02744 0.02815 0.03378 Eigenvalues --- 0.03637 0.03656 0.03805 0.04110 0.04227 Eigenvalues --- 0.04372 0.04443 0.04680 0.04802 0.05176 Eigenvalues --- 0.05343 0.05642 0.06038 0.06756 0.07113 Eigenvalues --- 0.07711 0.07883 0.07959 0.08167 0.09267 Eigenvalues --- 0.09799 0.10478 0.10804 0.11169 0.11460 Eigenvalues --- 0.11606 0.11717 0.11726 0.11875 0.12242 Eigenvalues --- 0.12606 0.13237 0.14012 0.14531 0.15247 Eigenvalues --- 0.16015 0.17268 0.17290 0.17666 0.18015 Eigenvalues --- 0.18278 0.18559 0.19000 0.19135 0.19375 Eigenvalues --- 0.19582 0.19789 0.20825 0.21196 0.21398 Eigenvalues --- 0.22570 0.23151 0.23244 0.23481 0.24196 Eigenvalues --- 0.26551 0.27186 0.27562 0.28587 0.29561 Eigenvalues --- 0.30183 0.30246 0.30484 0.32639 0.33053 Eigenvalues --- 0.33962 0.34495 0.34744 0.34798 0.34906 Eigenvalues --- 0.34991 0.35370 0.35638 0.36222 0.36279 Eigenvalues --- 0.36469 0.36565 0.36842 0.36993 0.37061 Eigenvalues --- 0.37092 0.37297 0.37556 0.37592 0.38438 Eigenvalues --- 0.39293 0.39668 0.41000 0.41272 0.42592 Eigenvalues --- 0.42966 0.43927 0.44645 0.45434 0.46853 Eigenvalues --- 0.47251 0.47277 0.47728 0.48421 0.49234 Eigenvalues --- 0.49463 0.50882 0.52458 0.52636 0.53440 Eigenvalues --- 0.57065 0.60444 1.19988 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31783 -0.00000 0.00000 -0.00000 -0.00000 3.31783 R2 3.23216 -0.00000 0.00000 -0.00000 -0.00000 3.23216 R3 2.56444 0.00000 0.00000 0.00000 0.00000 2.56444 R4 2.54011 -0.00000 0.00000 -0.00000 -0.00000 2.54011 R5 2.66871 -0.00000 0.00000 -0.00000 -0.00000 2.66871 R6 1.84055 -0.00000 0.00000 -0.00000 -0.00000 1.84055 R7 2.57213 0.00000 0.00000 0.00000 0.00000 2.57213 R8 2.73792 -0.00000 0.00000 -0.00000 -0.00000 2.73792 R9 2.54293 -0.00000 0.00000 -0.00000 -0.00000 2.54293 R10 2.45924 0.00000 0.00000 0.00000 0.00000 2.45924 R11 2.60398 -0.00000 0.00000 -0.00000 -0.00000 2.60398 R12 2.50942 0.00000 0.00000 0.00000 0.00000 2.50942 R13 2.50457 -0.00000 0.00000 -0.00000 -0.00000 2.50457 R14 2.56178 -0.00000 0.00000 -0.00000 -0.00000 2.56178 R15 2.21001 0.00000 0.00000 0.00000 0.00000 2.21001 R16 2.94471 0.00000 0.00000 0.00000 0.00000 2.94471 R17 2.92151 -0.00000 0.00000 -0.00000 -0.00000 2.92151 R18 2.89035 0.00000 0.00000 0.00000 0.00000 2.89035 R19 2.88158 0.00000 0.00000 0.00000 0.00000 2.88158 R20 2.83734 0.00000 0.00000 0.00000 0.00000 2.83734 R21 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R22 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R23 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R24 2.63646 0.00000 0.00000 0.00000 0.00000 2.63646 R25 2.63924 -0.00000 0.00000 -0.00000 -0.00000 2.63924 R26 2.06166 -0.00000 0.00000 0.00000 0.00000 2.06166 R27 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R28 2.06389 -0.00000 0.00000 -0.00000 -0.00000 2.06389 R29 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R30 2.62887 -0.00000 0.00000 -0.00000 -0.00000 2.62887 R31 2.04990 -0.00000 0.00000 -0.00000 -0.00000 2.04990 R32 2.60159 -0.00000 0.00000 -0.00000 -0.00000 2.60159 R33 2.76633 -0.00000 0.00000 -0.00000 -0.00000 2.76633 R34 2.62172 0.00000 0.00000 0.00000 0.00000 2.62172 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62029 -0.00000 0.00000 -0.00000 -0.00000 2.62029 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R41 2.65329 -0.00000 0.00000 -0.00000 -0.00000 2.65329 R42 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 R43 2.61422 0.00000 0.00000 0.00000 0.00000 2.61422 R44 2.05130 -0.00000 0.00000 -0.00000 -0.00000 2.05130 R45 2.61649 -0.00000 0.00000 -0.00000 -0.00000 2.61649 R46 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R47 2.65489 0.00000 0.00000 0.00000 0.00000 2.65489 R48 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R49 2.65255 0.00000 0.00000 0.00000 0.00000 2.65255 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68977 0.00000 0.00000 0.00000 0.00000 2.68977 A1 1.55796 -0.00000 0.00000 -0.00000 -0.00000 1.55796 A2 1.86443 -0.00000 0.00000 -0.00000 -0.00000 1.86443 A3 2.09119 -0.00000 0.00000 -0.00000 -0.00000 2.09119 A4 1.91214 0.00000 0.00000 0.00000 0.00000 1.91214 A5 2.26730 -0.00000 0.00000 0.00000 0.00000 2.26730 A6 1.95070 -0.00000 0.00000 -0.00000 -0.00000 1.95070 A7 1.78024 -0.00000 0.00000 -0.00000 -0.00000 1.78024 A8 1.78544 0.00000 0.00000 0.00000 0.00000 1.78544 A9 1.86457 0.00000 0.00000 0.00000 0.00000 1.86457 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A14 1.92867 -0.00000 0.00000 -0.00000 -0.00000 1.92867 A15 1.93831 0.00000 0.00000 0.00000 0.00000 1.93831 A16 1.95788 -0.00000 0.00000 -0.00000 -0.00000 1.95788 A17 1.84965 -0.00000 0.00000 -0.00000 -0.00000 1.84965 A18 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A19 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A20 1.87855 0.00000 0.00000 0.00000 0.00000 1.87855 A21 1.93249 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2.04530 0.00000 0.00000 -0.00000 -0.00000 2.04530 A41 2.16037 -0.00000 0.00000 -0.00000 -0.00000 2.16037 A42 2.13355 0.00000 0.00000 0.00000 0.00000 2.13355 A43 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 A44 2.09230 -0.00000 0.00000 0.00000 0.00000 2.09230 A45 2.00119 0.00000 0.00000 0.00000 0.00000 2.00119 A46 2.08204 -0.00000 0.00000 -0.00000 -0.00000 2.08204 A47 2.19995 0.00000 0.00000 0.00000 0.00000 2.19995 A48 2.04540 -0.00000 0.00000 -0.00000 -0.00000 2.04540 A49 2.11280 0.00000 0.00000 0.00000 0.00000 2.11280 A50 2.12498 0.00000 0.00000 0.00000 0.00000 2.12498 A51 2.06624 0.00000 0.00000 0.00000 0.00000 2.06624 A52 2.12210 -0.00000 0.00000 0.00000 0.00000 2.12210 A53 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A54 1.93125 0.00000 0.00000 0.00000 0.00000 1.93125 A55 2.13637 0.00000 0.00000 0.00000 0.00000 2.13637 A56 2.21551 -0.00000 0.00000 -0.00000 -0.00000 2.21551 A57 1.92797 0.00000 0.00000 0.00000 0.00000 1.92797 A58 2.10409 -0.00000 0.00000 -0.00000 -0.00000 2.10409 A59 2.25105 -0.00000 0.00000 -0.00000 -0.00000 2.25105 A60 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06809 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13112 0.00000 0.00000 0.00000 0.00000 2.13112 A63 2.12124 -0.00000 0.00000 -0.00000 -0.00000 2.12124 A64 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A65 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 A66 2.01545 -0.00000 0.00000 -0.00000 -0.00000 2.01545 A67 2.11546 0.00000 0.00000 -0.00000 -0.00000 2.11546 A68 2.15224 0.00000 0.00000 0.00000 0.00000 2.15224 A69 2.11162 -0.00000 0.00000 -0.00000 -0.00000 2.11162 A70 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A71 2.07397 -0.00000 0.00000 -0.00000 -0.00000 2.07397 A72 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A73 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 A74 2.09845 -0.00000 0.00000 -0.00000 -0.00000 2.09845 A75 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A76 2.09993 0.00000 0.00000 0.00000 0.00000 2.09993 A77 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A78 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A79 2.10065 0.00000 0.00000 0.00000 0.00000 2.10065 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08839 -0.00000 0.00000 -0.00000 -0.00000 2.08839 A82 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A83 2.09772 0.00000 0.00000 0.00000 0.00000 2.09772 A84 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 A85 3.14216 -0.00000 0.00000 -0.00000 -0.00000 3.14216 D1 0.00800 0.00000 0.00000 0.00000 0.00000 0.00800 D2 -3.12954 0.00000 0.00000 0.00000 0.00000 -3.12954 D3 -0.00649 -0.00000 0.00000 -0.00000 -0.00000 -0.00649 D4 -3.13636 -0.00000 0.00000 0.00000 0.00000 -3.13636 D5 -2.87965 0.00000 0.00000 0.00000 0.00000 -2.87965 D6 -0.80458 0.00000 0.00000 0.00000 0.00000 -0.80458 D7 1.31835 -0.00000 0.00000 -0.00000 -0.00000 1.31835 D8 3.00424 -0.00000 0.00000 -0.00000 -0.00000 3.00424 D9 0.01589 -0.00000 0.00000 -0.00000 -0.00000 0.01589 D10 -1.03729 -0.00000 0.00000 -0.00000 -0.00000 -1.03729 D11 1.04825 -0.00000 0.00000 -0.00000 -0.00000 1.04825 D12 3.10293 0.00000 0.00000 -0.00000 -0.00000 3.10293 D13 1.91567 0.00000 0.00000 -0.00000 -0.00000 1.91567 D14 -2.28197 -0.00000 0.00000 -0.00000 -0.00000 -2.28197 D15 -0.22729 0.00000 0.00000 -0.00000 -0.00000 -0.22729 D16 -0.02266 0.00000 0.00000 0.00000 0.00000 -0.02266 D17 3.12905 0.00000 0.00000 -0.00000 -0.00000 3.12905 D18 -2.99074 0.00000 0.00000 0.00000 0.00000 -2.99074 D19 0.16097 -0.00000 0.00000 -0.00000 -0.00000 0.16097 D20 -0.00706 -0.00000 0.00000 -0.00000 -0.00000 -0.00706 D21 3.13028 -0.00000 0.00000 -0.00000 -0.00000 3.13028 D22 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D23 3.13949 0.00000 0.00000 0.00000 0.00000 3.13949 D24 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D25 3.12838 0.00000 0.00000 0.00000 0.00000 3.12838 D26 0.01825 -0.00000 0.00000 -0.00000 -0.00000 0.01825 D27 -3.13403 0.00000 0.00000 0.00000 0.00000 -3.13403 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14110 0.00000 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1.25063 D48 -3.05510 0.00000 0.00000 0.00000 0.00000 -3.05510 D49 0.07542 0.00000 0.00000 0.00000 0.00000 0.07542 D50 1.17370 -0.00000 0.00000 -0.00000 -0.00000 1.17370 D51 -1.97897 -0.00000 0.00000 0.00000 0.00000 -1.97897 D52 -0.94993 0.00000 0.00000 0.00000 0.00000 -0.94993 D53 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 D54 1.11706 0.00000 0.00000 -0.00000 -0.00000 1.11706 D55 -0.98165 -0.00000 0.00000 -0.00000 -0.00000 -0.98165 D56 -3.07459 -0.00000 0.00000 -0.00000 -0.00000 -3.07459 D57 -1.06827 0.00000 0.00000 -0.00000 -0.00000 -1.06827 D58 3.11621 -0.00000 0.00000 -0.00000 -0.00000 3.11621 D59 1.02327 -0.00000 0.00000 -0.00000 -0.00000 1.02327 D60 -3.13236 0.00000 0.00000 -0.00000 -0.00000 -3.13236 D61 1.05212 -0.00000 0.00000 -0.00000 -0.00000 1.05212 D62 -1.04082 -0.00000 0.00000 -0.00000 -0.00000 -1.04082 D63 1.78026 -0.00000 0.00000 -0.00000 -0.00000 1.78026 D64 -1.35680 -0.00000 0.00000 -0.00000 -0.00000 -1.35680 D65 -2.32872 0.00000 0.00000 -0.00000 -0.00000 -2.32872 D66 0.81740 0.00000 0.00000 -0.00000 -0.00000 0.81740 D67 -0.24777 -0.00000 0.00000 -0.00000 -0.00000 -0.24778 D68 2.89835 0.00000 0.00000 -0.00000 -0.00000 2.89835 D69 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D70 3.12798 0.00000 0.00000 0.00000 0.00000 3.12798 D71 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D72 -0.00303 0.00000 0.00000 0.00000 0.00000 -0.00303 D73 -3.13063 -0.00000 0.00000 -0.00000 -0.00000 -3.13063 D74 0.01694 -0.00000 0.00000 -0.00000 -0.00000 0.01694 D75 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D76 -3.13505 -0.00000 0.00000 -0.00000 -0.00000 -3.13505 D77 3.13215 0.00000 0.00000 0.00000 0.00000 3.13215 D78 -0.00727 0.00000 0.00000 0.00000 0.00000 -0.00727 D79 0.00367 -0.00000 0.00000 0.00000 0.00000 0.00367 D80 -3.13575 -0.00000 0.00000 -0.00000 -0.00000 -3.13575 D81 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D82 -3.14036 0.00000 0.00000 0.00000 0.00000 -3.14036 D83 3.13657 -0.00000 0.00000 0.00000 0.00000 3.13657 D84 -0.00486 -0.00000 0.00000 0.00000 0.00000 -0.00486 D85 0.00413 0.00000 0.00000 0.00000 0.00000 0.00413 D86 3.13274 0.00000 0.00000 -0.00000 -0.00000 3.13274 D87 -3.13312 0.00000 0.00000 0.00000 0.00000 -3.13312 D88 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D89 3.13453 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D90 -0.00746 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D91 -0.01158 0.00000 0.00000 -0.00000 -0.00000 -0.01158 D92 3.12961 0.00000 0.00000 -0.00000 -0.00000 3.12961 D93 3.14123 0.00000 0.00000 0.00000 0.00000 3.14123 D94 -0.00184 -0.00000 0.00000 -0.00000 -0.00000 -0.00184 D95 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D96 3.13756 0.00000 0.00000 0.00000 0.00000 3.13756 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D99 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D102 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D103 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D104 3.13943 -0.00000 0.00000 -0.00000 -0.00000 3.13943 D105 -3.13932 0.00000 0.00000 0.00000 0.00000 -3.13932 D106 0.00224 -0.00000 0.00000 0.00000 0.00000 0.00224 D107 0.00188 0.00000 0.00000 0.00000 0.00000 0.00188 D108 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D109 0.00020 -0.00000 0.00000 0.00000 0.00000 0.00020 D110 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D111 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D112 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D113 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D114 3.14070 -0.00000 0.00000 -0.00000 -0.00000 3.14070 D115 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D116 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D117 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D118 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D119 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D120 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D121 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D124 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.697730D-14 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7557 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7104 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3442 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4122 -DE/DX = 0.0 ! ! R6 R(4,38) 0.974 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3611 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4488 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3457 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3014 -DE/DX = 0.0 ! ! R11 R(6,18) 1.378 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3279 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3254 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3556 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1695 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R17 R(10,12) 1.546 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5295 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5249 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5015 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0959 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0937 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0907 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3966 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0922 -DE/DX = 0.0 ! ! R29 R(16,19) 1.385 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3911 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0848 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3767 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4639 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3874 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0828 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3866 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0837 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0814 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0807 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4046 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4041 -DE/DX = 0.0 ! ! R42 R(25,44) 1.081 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3834 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0855 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3846 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0845 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4049 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0848 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4037 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4234 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2645 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.824 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8163 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5577 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9066 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7671 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0001 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.2983 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8323 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7828 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7509 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.158 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7414 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5044 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0568 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1785 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9773 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5737 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2226 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6327 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7232 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8524 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.4728 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7486 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8403 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6311 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0733 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2928 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.384 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7235 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.414 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5652 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.3964 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.285 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8417 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9779 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.18 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1872 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.78 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2434 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8757 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.88 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6599 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.292 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0477 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1928 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0548 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7523 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3867 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5872 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0261 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6524 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4051 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9396 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4646 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5557 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9756 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.493 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.403 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1039 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5381 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.871 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5909 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.477 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.207 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3141 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9867 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1838 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8295 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9669 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8005 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2326 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8972 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3169 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7859 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.9025 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3585 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.739 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6557 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1537 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1906 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0328 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0328 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4586 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3094 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3718 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.7001 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -164.9921 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.099 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.5358 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1303 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9105 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.4325 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0601 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7848 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.76 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7474 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0227 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2984 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2812 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3565 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.2231 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4048 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3519 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1098 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8794 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2643 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2428 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0458 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5665 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.476 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9716 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.4707 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.8339 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.9737 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.4661 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.1616 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0308 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.6517 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0437 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8513 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.4094 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1456 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5593 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.8044 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6406 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7731 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3757 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9306 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6556 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0441 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.3213 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.248 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.3866 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.427 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.9384 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0027 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2445 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1609 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5456 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6293 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4709 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2819 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6345 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 102.0016 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7389 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.426 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8336 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.1965 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0631 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0157 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.22 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4094 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1737 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3719 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9708 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.032 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6253 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.4589 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4166 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.2102 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6653 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0615 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9293 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7122 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2786 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2369 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4928 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5146 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2587 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5952 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.4278 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.6637 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.3133 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.979 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1055 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1465 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7691 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8912 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0236 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1179 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9673 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8856 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1466 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0917 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8761 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8699 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1282 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1078 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8941 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0115 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9869 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9567 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0449 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0436 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.949 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9584 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.049 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0545 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9428 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9471 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.0557 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0386 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9688 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0339 -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 0.322674D+01 0.820155D+01 0.273574D+02 x -0.216485D+01 -0.550249D+01 -0.183543D+02 y -0.115886D+01 -0.294553D+01 -0.982522D+01 z 0.209340D+01 0.532090D+01 0.177486D+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 0.383841D+03 0.568794D+02 0.632869D+02 aniso 0.308218D+03 0.456731D+02 0.508182D+02 xx 0.537608D+03 0.796653D+02 0.886397D+02 yx 0.437084D+02 0.647691D+01 0.720654D+01 yy 0.222752D+03 0.330084D+02 0.367268D+02 zx -0.501271D+02 -0.742807D+01 -0.826484D+01 zy -0.491835D+02 -0.728824D+01 -0.810926D+01 zz 0.391163D+03 0.579644D+02 0.644941D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.73290774 -0.98881705 3.19812082 9 -2.42403772 0.32752529 7.33357507 9 -11.19983961 -0.84259585 7.61765391 8 -2.73487880 0.10529862 -0.71107109 7 -2.55270375 4.68970353 2.56845782 7 2.73046442 -2.09153238 -1.09446618 7 -3.83356939 5.27550060 0.41623570 7 -5.27916137 7.60204563 3.71591105 7 9.71911113 -2.58282028 -13.67605754 6 -2.18765491 0.09476711 1.90091117 6 -0.42512215 -2.21219938 2.39357141 6 -0.80928577 2.57866387 2.58325206 6 -4.61016907 -0.17827315 3.45364989 6 -1.60891554 -4.64824926 1.40981808 6 2.16000811 -1.84115285 1.28455390 6 -4.63275125 -0.05187705 6.08697907 6 -6.94550645 -0.54760161 2.28088925 6 5.24906756 -1.60294307 -1.54016991 6 -6.80240075 -0.26361033 7.53552288 6 -9.18003049 -0.77747330 3.64655569 6 -3.46245355 6.06776275 4.50230790 6 6.62249735 -0.96730937 0.57594256 6 -9.06352065 -0.62969844 6.26008363 6 6.23006010 -1.79914219 -4.11927193 6 -5.43342028 7.03241088 1.22302866 6 8.77772571 -1.30551049 -4.67694658 6 4.60851965 -2.49594802 -6.10043820 6 9.68286549 -1.50180172 -7.12160098 6 5.49186588 -2.69950651 -8.55487506 6 8.04263886 -2.20379472 -9.08763815 6 8.96346198 -2.41114491 -11.60635742 1 -0.21335800 -2.33892249 4.44970145 1 0.66989820 2.92423768 1.18161917 1 0.05182236 2.50032037 4.45416725 1 -1.82012932 -4.56750036 -0.63940633 1 -3.47112311 -4.94777279 2.25154674 1 -0.41835675 -6.26764801 1.87859061 1 -3.43750792 1.76105515 -1.10147519 1 -6.98253280 -0.66506859 0.23469155 1 -6.72477820 -0.14290249 9.57659000 1 -10.98118828 -1.06580226 2.71577200 1 -2.73767956 5.89657312 6.40529792 1 8.60850161 -0.51732890 0.73104212 1 -6.74535322 7.93661452 -0.05538852 1 10.07337152 -0.75940114 -3.18332269 1 2.63944521 -2.87536902 -5.67761834 1 11.65450467 -1.11621241 -7.52908091 1 4.22275304 -3.24087330 -10.07133495 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322674D+01 0.820155D+01 0.273574D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322674D+01 0.820155D+01 0.273574D+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 0.383841D+03 0.568794D+02 0.632869D+02 aniso 0.308218D+03 0.456731D+02 0.508182D+02 xx 0.416425D+03 0.617078D+02 0.686592D+02 yx 0.134309D+01 0.199026D+00 0.221446D+00 yy 0.212121D+03 0.314330D+02 0.349740D+02 zx -0.719595D+02 -0.106633D+02 -0.118645D+02 zy 0.391366D+02 0.579945D+01 0.645276D+01 zz 0.522978D+03 0.774974D+02 0.862275D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\13-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7618426992,-1.45614371 08,2.5903517328\F,-3.5615150513,-1.0465256235,1.7193529506\F,-6.948024 5375,-0.9926062199,-1.5211666513\O,-0.8078289316,0.3980013752,-1.19506 96749\N,-2.2566041482,1.9968171166,0.8667790599\N,1.6007529506,-1.0233 616298,0.1961542452\N,-2.030567152,2.7906417631,-0.2155204383\N,-3.938 104268,3.4101728818,0.8462334682\N,8.7941847009,0.5876696048,-1.735464 0263\C,-1.5238216332,-0.1458623569,-0.1060635384\C,-0.8422579938,-1.50 10876655,0.2503843981\C,-1.4278896268,0.8294576202,1.089619048\C,-2.98 5940622,-0.3868007503,-0.4849428972\C,-0.7600246386,-2.4108328057,-0.9 706035924\C,0.5173079026,-1.3092488749,0.8579585353\C,-3.9393117019,-0 .8238654701,0.4351172278\C,-3.4394435641,-0.1634668274,-1.7868706156\C ,2.690139322,-0.8951059156,1.0301725075\C,-5.2718998762,-1.0346524136, 0.1218921458\C,-4.766163056,-0.3623334361,-2.1550281253\C,-3.399738863 7,2.3718325717,1.4696073145\C,2.418074321,-1.093437343,2.3650711372\C, -5.660647262,-0.7959633813,-1.188321262\C,3.9983669219,-0.5765134773,0 .4557268495\C,-3.0683510133,3.6180187942,-0.1726307712\C,5.1382969324, -0.4267656216,1.2625803811\C,4.1318019955,-0.4144796555,-0.9325553074\ C,6.3696174676,-0.1279038865,0.7073448775\C,5.3587733881,-0.1156181943 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WALCOT - ODE TO PITT Job cpu time: 0 days 4 hours 48 minutes 58.8 seconds. Elapsed time: 0 days 1 hours 12 minutes 18.6 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 13 18:21:30 2023.