Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_M06L_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-88632.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= 88634. 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=water) ---------------------------------------------------------------------- 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=1,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01027 SCF Done: E(RM06L) = -1795.28998619 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58342 -24.54565 -24.53826 -18.99391 -14.29169 Alpha occ. eigenvalues -- -14.23026 -14.19995 -14.19699 -14.19537 -10.16405 Alpha occ. eigenvalues -- -10.16115 -10.15225 -10.13810 -10.13706 -10.12208 Alpha occ. eigenvalues -- -10.12040 -10.11382 -10.11350 -10.11256 -10.10321 Alpha occ. eigenvalues -- -10.09898 -10.09621 -10.09206 -10.09134 -10.08550 Alpha occ. eigenvalues -- -10.08471 -10.08354 -10.08212 -10.08053 -10.07692 Alpha occ. eigenvalues -- -10.05897 -7.93738 -5.84876 -5.84472 -5.84084 Alpha occ. eigenvalues -- -1.21591 -1.21359 -1.05742 -1.01471 -0.94181 Alpha occ. eigenvalues -- -0.88647 -0.87294 -0.84533 -0.84343 -0.82136 Alpha occ. eigenvalues -- -0.79419 -0.77545 -0.76728 -0.74061 -0.73335 Alpha occ. eigenvalues -- -0.73221 -0.71171 -0.69644 -0.64128 -0.62732 Alpha occ. eigenvalues -- -0.60651 -0.60322 -0.60026 -0.59329 -0.57600 Alpha occ. eigenvalues -- -0.56625 -0.55506 -0.53030 -0.52593 -0.51156 Alpha occ. eigenvalues -- -0.50929 -0.50451 -0.48499 -0.48222 -0.46527 Alpha occ. eigenvalues -- -0.46247 -0.44835 -0.44313 -0.43847 -0.43196 Alpha occ. eigenvalues -- -0.42641 -0.42282 -0.41740 -0.41131 -0.40823 Alpha occ. eigenvalues -- -0.40340 -0.40108 -0.39953 -0.39532 -0.39036 Alpha occ. eigenvalues -- -0.38083 -0.37500 -0.37255 -0.36080 -0.35615 Alpha occ. eigenvalues -- -0.34638 -0.34242 -0.33933 -0.33399 -0.33334 Alpha occ. eigenvalues -- -0.33034 -0.32790 -0.32763 -0.32605 -0.31792 Alpha occ. eigenvalues -- -0.30772 -0.29972 -0.28211 -0.27894 -0.26362 Alpha occ. eigenvalues -- -0.26239 -0.26062 -0.25394 -0.25179 -0.24626 Alpha occ. eigenvalues -- -0.24242 -0.22877 -0.21178 Alpha virt. eigenvalues -- -0.08859 -0.05714 -0.04208 -0.04084 -0.03470 Alpha virt. eigenvalues -- -0.03016 -0.01038 0.00123 0.00612 0.01065 Alpha virt. eigenvalues -- 0.05930 0.06840 0.07643 0.08129 0.09036 Alpha virt. eigenvalues -- 0.10362 0.10895 0.10934 0.11581 0.11899 Alpha virt. eigenvalues -- 0.12690 0.12842 0.13535 0.13857 0.14634 Alpha virt. eigenvalues -- 0.14852 0.15131 0.15386 0.15694 0.16564 Alpha virt. eigenvalues -- 0.17082 0.17476 0.18133 0.18699 0.19331 Alpha virt. eigenvalues -- 0.19812 0.20048 0.20276 0.21131 0.22115 Alpha virt. eigenvalues -- 0.22944 0.23299 0.23992 0.24902 0.25299 Alpha virt. eigenvalues -- 0.27307 0.28495 0.28847 0.29469 0.30670 Alpha virt. eigenvalues -- 0.31600 0.31929 0.32479 0.33847 0.34932 Alpha virt. eigenvalues -- 0.36376 0.37289 0.37744 0.38451 0.39019 Alpha virt. eigenvalues -- 0.40632 0.41836 0.42964 0.44074 0.46733 Alpha virt. eigenvalues -- 0.47447 0.48692 0.49191 0.49808 0.50384 Alpha virt. eigenvalues -- 0.50563 0.50981 0.51208 0.52042 0.52776 Alpha virt. eigenvalues -- 0.52915 0.53557 0.54190 0.54453 0.55074 Alpha virt. eigenvalues -- 0.55363 0.55990 0.56587 0.57138 0.57263 Alpha virt. eigenvalues -- 0.57356 0.57708 0.57936 0.58458 0.58916 Alpha virt. eigenvalues -- 0.59476 0.59901 0.60662 0.60735 0.61732 Alpha virt. eigenvalues -- 0.62205 0.63011 0.63362 0.63882 0.64200 Alpha virt. eigenvalues -- 0.64349 0.64413 0.64932 0.65531 0.66345 Alpha virt. eigenvalues -- 0.67369 0.68665 0.69717 0.70320 0.71400 Alpha virt. eigenvalues -- 0.71645 0.71900 0.72935 0.73253 0.73586 Alpha virt. eigenvalues -- 0.74976 0.75690 0.76397 0.76760 0.76995 Alpha virt. eigenvalues -- 0.77135 0.77422 0.78714 0.79046 0.79505 Alpha virt. eigenvalues -- 0.80312 0.80466 0.80709 0.81105 0.81442 Alpha virt. eigenvalues -- 0.82162 0.82299 0.82987 0.83893 0.84555 Alpha virt. eigenvalues -- 0.84746 0.85318 0.85857 0.86127 0.86589 Alpha virt. eigenvalues -- 0.86635 0.87707 0.88032 0.88403 0.89185 Alpha virt. eigenvalues -- 0.90275 0.91805 0.91990 0.93148 0.93577 Alpha virt. eigenvalues -- 0.93981 0.95518 0.95766 0.95933 0.97634 Alpha virt. eigenvalues -- 0.98156 0.99319 0.99971 1.00793 1.01508 Alpha virt. eigenvalues -- 1.02672 1.03159 1.04784 1.06260 1.08301 Alpha virt. eigenvalues -- 1.08744 1.10516 1.10761 1.11965 1.12850 Alpha virt. eigenvalues -- 1.14094 1.14672 1.15734 1.16293 1.17025 Alpha virt. eigenvalues -- 1.17559 1.18446 1.19390 1.20014 1.20791 Alpha virt. eigenvalues -- 1.21366 1.22311 1.23038 1.23775 1.25283 Alpha virt. eigenvalues -- 1.26354 1.27020 1.28191 1.28835 1.30255 Alpha virt. eigenvalues -- 1.30571 1.30933 1.31502 1.32734 1.33243 Alpha virt. eigenvalues -- 1.33504 1.33898 1.34518 1.35441 1.35996 Alpha virt. eigenvalues -- 1.36427 1.36782 1.37406 1.38543 1.39735 Alpha virt. eigenvalues -- 1.40805 1.41311 1.41872 1.43032 1.44433 Alpha virt. eigenvalues -- 1.44898 1.45921 1.47539 1.48175 1.48563 Alpha virt. eigenvalues -- 1.49993 1.51242 1.51820 1.52975 1.53982 Alpha virt. eigenvalues -- 1.57206 1.58221 1.59245 1.60530 1.61739 Alpha virt. eigenvalues -- 1.63107 1.63941 1.65059 1.67813 1.69143 Alpha virt. eigenvalues -- 1.70799 1.72023 1.72888 1.73474 1.74379 Alpha virt. eigenvalues -- 1.74795 1.75238 1.75527 1.77051 1.78289 Alpha virt. eigenvalues -- 1.78646 1.78835 1.79124 1.79955 1.80942 Alpha virt. eigenvalues -- 1.81078 1.81353 1.83106 1.84128 1.84490 Alpha virt. eigenvalues -- 1.85595 1.86024 1.86419 1.87624 1.88538 Alpha virt. eigenvalues -- 1.89710 1.90186 1.90750 1.91404 1.91880 Alpha virt. eigenvalues -- 1.91933 1.92247 1.92843 1.93295 1.94935 Alpha virt. eigenvalues -- 1.95213 1.96244 1.96967 1.97076 1.97836 Alpha virt. eigenvalues -- 1.98983 1.99974 2.01333 2.02481 2.03501 Alpha virt. eigenvalues -- 2.04271 2.04404 2.05015 2.05227 2.06643 Alpha virt. eigenvalues -- 2.08150 2.08175 2.08921 2.09496 2.10451 Alpha virt. eigenvalues -- 2.11071 2.11477 2.13406 2.13899 2.14700 Alpha virt. eigenvalues -- 2.17892 2.18847 2.20675 2.21430 2.22590 Alpha virt. eigenvalues -- 2.23895 2.24198 2.24774 2.25827 2.26374 Alpha virt. eigenvalues -- 2.26912 2.27253 2.28011 2.29050 2.30391 Alpha virt. eigenvalues -- 2.30590 2.31178 2.31807 2.32954 2.33217 Alpha virt. eigenvalues -- 2.35235 2.35846 2.36616 2.37889 2.38543 Alpha virt. eigenvalues -- 2.39781 2.40349 2.41365 2.41764 2.42485 Alpha virt. eigenvalues -- 2.43165 2.45514 2.46701 2.47275 2.48281 Alpha virt. eigenvalues -- 2.49036 2.49390 2.49548 2.50516 2.51408 Alpha virt. eigenvalues -- 2.52301 2.53887 2.55251 2.55842 2.57373 Alpha virt. eigenvalues -- 2.57923 2.58230 2.59618 2.60133 2.60342 Alpha virt. eigenvalues -- 2.61176 2.61862 2.62140 2.62633 2.63153 Alpha virt. eigenvalues -- 2.63810 2.66119 2.66523 2.67697 2.68238 Alpha virt. eigenvalues -- 2.69992 2.71063 2.71269 2.72096 2.72798 Alpha virt. eigenvalues -- 2.74682 2.76015 2.77839 2.78585 2.79050 Alpha virt. eigenvalues -- 2.81066 2.81969 2.82250 2.83117 2.85160 Alpha virt. eigenvalues -- 2.85970 2.86205 2.87348 2.89950 2.92972 Alpha virt. eigenvalues -- 2.93322 2.95362 2.96186 2.97255 2.98278 Alpha virt. eigenvalues -- 3.01010 3.02094 3.05758 3.08727 3.09754 Alpha virt. eigenvalues -- 3.10942 3.11609 3.13404 3.15211 3.17138 Alpha virt. eigenvalues -- 3.17805 3.22928 3.23485 3.25141 3.25572 Alpha virt. eigenvalues -- 3.30796 3.31237 3.32418 3.35863 3.37107 Alpha virt. eigenvalues -- 3.40987 3.42312 3.44307 3.46860 3.47729 Alpha virt. eigenvalues -- 3.50799 3.51285 3.51836 3.52910 3.55006 Alpha virt. eigenvalues -- 3.57707 3.59171 3.62585 3.80825 3.86393 Alpha virt. eigenvalues -- 3.89758 4.03615 4.11524 4.14224 4.16310 Alpha virt. eigenvalues -- 4.17125 4.17713 4.22015 4.23081 4.23317 Alpha virt. eigenvalues -- 4.25132 4.27025 4.31395 4.36430 4.41128 Alpha virt. eigenvalues -- 4.43788 4.45031 4.49855 4.51352 4.52304 Alpha virt. eigenvalues -- 4.52841 4.57229 4.60844 4.68794 4.72996 Alpha virt. eigenvalues -- 4.73031 4.85212 4.95695 5.00410 5.36172 Alpha virt. eigenvalues -- 5.74696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.389154 -0.000057 -0.000000 0.000056 0.000077 -0.080583 2 F -0.000057 9.162653 -0.000001 0.000015 -0.001310 -0.000000 3 F -0.000000 -0.000001 9.135593 0.000000 -0.000000 -0.000000 4 O 0.000056 0.000015 0.000000 8.276022 -0.003616 0.002375 5 N 0.000077 -0.001310 -0.000000 -0.003616 6.765449 0.000006 6 N -0.080583 -0.000000 -0.000000 0.002375 0.000006 6.928119 7 N -0.000003 -0.000005 0.000000 -0.011784 0.253100 0.000002 8 N 0.000000 0.000018 -0.000000 -0.000011 -0.082168 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002927 -0.000613 0.000000 0.208678 -0.040583 -0.002709 11 C -0.064362 -0.004479 -0.000000 -0.065434 0.003445 -0.062275 12 C 0.002625 0.000001 -0.000000 -0.044933 0.230237 -0.002140 13 C -0.000266 -0.053066 0.000065 -0.052838 -0.011578 -0.000006 14 C 0.004043 0.000079 -0.000000 -0.002501 -0.000083 -0.004802 15 C 0.271709 -0.000036 0.000000 -0.000501 0.000419 0.436414 16 C -0.000034 0.241103 0.002946 0.002604 0.000702 -0.000001 17 C 0.000003 0.003022 0.003028 -0.006121 0.000485 0.000002 18 C -0.088250 -0.000000 -0.000000 0.000251 -0.000004 0.422202 19 C -0.000001 -0.034707 -0.032382 -0.000065 -0.000010 0.000000 20 C -0.000000 -0.000028 -0.036836 0.000833 0.000005 0.000000 21 C 0.000001 0.000543 0.000000 -0.000170 0.375037 -0.000000 22 C 0.310432 0.000000 0.000000 -0.000010 -0.000001 -0.115072 23 C -0.000000 0.002391 0.257565 -0.000011 0.000023 0.000000 24 C 0.002560 0.000000 -0.000000 0.000009 -0.000000 -0.062671 25 C 0.000000 -0.000001 0.000000 0.000230 -0.113869 -0.000000 26 C 0.000239 0.000000 0.000000 0.000000 0.000000 0.004400 27 C 0.000112 -0.000000 0.000000 -0.000033 0.000000 -0.008333 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 -0.003926 0.010107 0.000000 0.003105 -0.000025 0.003288 33 H -0.003697 0.000191 0.000000 -0.000469 -0.035636 0.000935 34 H -0.000200 0.008091 0.000000 0.003522 -0.032016 0.000137 35 H 0.000166 -0.000002 -0.000000 0.006168 -0.000002 0.006006 36 H -0.000142 0.000008 0.000000 -0.000324 -0.000001 0.000234 37 H 0.000493 0.000000 0.000000 0.000174 0.000001 0.000050 38 H 0.000007 0.000002 0.000000 0.284315 -0.006338 -0.000026 39 H 0.000000 -0.000022 -0.000024 0.018012 0.000034 -0.000000 40 H 0.000000 -0.000696 -0.001440 0.000000 -0.000000 0.000000 41 H 0.000000 0.000001 -0.000834 0.000004 -0.000001 0.000000 42 H 0.000000 0.001630 -0.000000 0.000001 -0.041433 0.000000 43 H -0.029659 0.000000 -0.000000 -0.000000 0.000000 0.003635 44 H -0.000000 -0.000000 0.000000 0.000003 0.004610 0.000000 45 H -0.000027 0.000000 0.000000 0.000000 -0.000000 -0.000011 46 H 0.000092 -0.000000 -0.000000 0.000137 -0.000000 0.015276 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 -0.002927 -0.064362 0.002625 2 F -0.000005 0.000018 0.000000 -0.000613 -0.004479 0.000001 3 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.011784 -0.000011 -0.000000 0.208678 -0.065434 -0.044933 5 N 0.253100 -0.082168 0.000000 -0.040583 0.003445 0.230237 6 N 0.000002 0.000000 -0.000000 -0.002709 -0.062275 -0.002140 7 N 6.873532 -0.065213 0.000000 -0.000826 0.000044 -0.053696 8 N -0.065213 6.780665 0.000000 -0.000116 0.000000 0.005450 9 N 0.000000 0.000000 6.742207 -0.000000 0.000000 0.000000 10 C -0.000826 -0.000116 -0.000000 4.896178 0.345568 0.328212 11 C 0.000044 0.000000 0.000000 0.345568 5.112681 -0.051723 12 C -0.053696 0.005450 0.000000 0.328212 -0.051723 5.044078 13 C -0.000700 -0.000621 0.000000 0.298289 -0.065175 -0.069462 14 C -0.000001 -0.000000 -0.000000 -0.047164 0.345111 0.004986 15 C -0.000016 -0.000000 0.000000 -0.042498 0.333775 -0.005686 16 C 0.000036 -0.000217 0.000000 -0.049240 0.000260 -0.004099 17 C 0.000445 -0.000113 -0.000000 -0.042915 -0.002951 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-0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000175 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 0.458881 -0.000000 0.000402 -0.000007 0.000001 0.000000 44 H -0.000000 0.486444 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000402 -0.000000 0.532647 -0.000147 -0.003760 0.000017 46 H -0.000007 -0.000000 -0.000147 0.515098 0.000016 -0.003642 47 H 0.000001 -0.000000 -0.003760 0.000016 0.502971 -0.000142 48 H 0.000000 0.000000 0.000017 -0.003642 -0.000142 0.505291 Mulliken charges: 1 1 S 0.292340 2 F -0.334829 3 F -0.327681 4 O -0.617692 5 N -0.264956 6 N -0.484996 7 N -0.339053 8 N -0.519502 9 N -0.534848 10 C 0.294079 11 C -0.121900 12 C -0.110072 13 C -0.021273 14 C -0.378177 15 C 0.060842 16 C 0.383305 17 C -0.155129 18 C 0.289750 19 C -0.285163 20 C -0.220491 21 C 0.252131 22 C -0.408015 23 C 0.424008 24 C 0.066751 25 C 0.205474 26 C -0.165074 27 C -0.154636 28 C -0.139472 29 C -0.134028 30 C 0.056517 31 C 0.272246 32 H 0.143634 33 H 0.181731 34 H 0.170922 35 H 0.154116 36 H 0.132546 37 H 0.143688 38 H 0.359828 39 H 0.163894 40 H 0.197830 41 H 0.178803 42 H 0.207191 43 H 0.208719 44 H 0.182832 45 H 0.158786 46 H 0.169027 47 H 0.183922 48 H 0.182076 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292340 2 F -0.334829 3 F -0.327681 4 O -0.257864 5 N -0.264956 6 N -0.484996 7 N -0.339053 8 N -0.519502 9 N -0.534848 10 C 0.294079 11 C 0.021734 12 C 0.242582 13 C -0.021273 14 C 0.052173 15 C 0.060842 16 C 0.383305 17 C 0.008765 18 C 0.289750 19 C -0.087333 20 C -0.041688 21 C 0.459322 22 C -0.199296 23 C 0.424008 24 C 0.066751 25 C 0.388306 26 C -0.006289 27 C 0.014391 28 C 0.044450 29 C 0.048047 30 C 0.056517 31 C 0.272246 Electronic spatial extent (au): = 17466.7350 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4464 Y= -3.0383 Z= 5.3054 Tot= 8.1879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -257.9633 YY= -188.6323 ZZ= -166.4719 XY= -1.1804 XZ= 27.8927 YZ= -5.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6075 YY= 15.7235 ZZ= 37.8839 XY= -1.1804 XZ= 27.8927 YZ= -5.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -671.6442 YYY= 20.9614 ZZZ= -36.9856 XYY= 10.6716 XXY= -119.7892 XXZ= 232.9520 XZZ= -28.2700 YZZ= 13.9134 YYZ= -37.6024 XYZ= 29.4233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26700.3943 YYYY= -2592.8022 ZZZZ= -1989.2495 XXXY= -217.2358 XXXZ= 1917.8369 YYYX= 499.8245 YYYZ= -15.6372 ZZZX= 106.3804 ZZZY= 75.2597 XXYY= -3828.1386 XXZZ= -3496.1622 YYZZ= -785.9407 XXYZ= 37.1734 YYXZ= 73.0946 ZZXY= 37.7563 N-N= 3.104925864908D+03 E-N=-1.041215315491D+04 KE= 1.783702914740D+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 0.001288597 0.000436301 -0.001387659 2 9 -0.000333752 0.000099898 -0.001639407 3 9 -0.002398776 -0.000271699 -0.000677593 4 8 0.001281665 0.001454718 -0.001678814 5 7 -0.001991913 0.000632794 0.000750684 6 7 0.000772807 0.000454245 -0.002140993 7 7 -0.001126521 0.001248368 0.000486143 8 7 -0.000470871 0.001120392 -0.000987355 9 7 0.001381184 0.000359987 -0.000655753 10 6 -0.001339402 -0.000987293 0.002047761 11 6 -0.000504345 -0.000097637 0.000625282 12 6 0.000367705 -0.001249905 0.000939561 13 6 0.000280432 0.000183617 -0.000523627 14 6 -0.000261700 -0.000087756 0.000428794 15 6 -0.001718014 -0.000569425 0.002474011 16 6 0.000365468 -0.000399899 0.001935841 17 6 0.000557060 -0.000002810 0.000232084 18 6 0.000362702 0.000010828 0.000815889 19 6 -0.000822713 -0.000032245 -0.000049844 20 6 -0.000989472 0.000113794 -0.000874780 21 6 0.002055999 -0.004177330 0.002565494 22 6 -0.000104730 -0.000279045 0.000204139 23 6 0.003591620 0.000310519 0.001172684 24 6 -0.000722674 -0.000120723 0.000273429 25 6 0.001182022 0.001643556 -0.002918098 26 6 0.000541827 -0.000188518 0.001369747 27 6 0.000547663 0.000165082 -0.000225161 28 6 0.001165116 0.000038476 0.001024092 29 6 -0.000247863 0.000336646 -0.002275981 30 6 0.000048024 0.000003983 0.000042579 31 6 -0.002701477 -0.000674441 0.001093779 32 1 0.000427269 0.000004968 -0.000572648 33 1 -0.000408405 0.000318434 0.000384410 34 1 0.000279692 0.000339303 -0.000385573 35 1 -0.000031324 -0.000353669 -0.000398652 36 1 0.000131610 -0.000059591 -0.000032732 37 1 -0.000160680 0.000096696 0.000026637 38 1 -0.000575876 -0.000243377 -0.000466326 39 1 -0.000587418 0.000157911 -0.000331493 40 1 0.000147304 -0.000037728 0.000180338 41 1 0.000301756 0.000051829 -0.000178128 42 1 0.000335775 0.000105528 -0.000076957 43 1 -0.000141429 -0.000027604 0.000184770 44 1 0.000083835 0.000067224 -0.000230464 45 1 0.000290337 0.000181598 -0.000479525 46 1 0.000769364 0.000162999 -0.000492110 47 1 -0.000478572 -0.000153170 0.000382606 48 1 -0.000438907 -0.000085828 0.000038919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004177330 RMS 0.001006423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521423 RMS 0.000619798 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=-5.35025103D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06807982 RMS(Int)= 0.00105187 Iteration 2 RMS(Cart)= 0.00202107 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000492 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32492 -0.00098 0.00000 -0.00323 -0.00323 3.32169 R2 3.23696 -0.00111 0.00000 -0.00367 -0.00367 3.23329 R3 2.56933 -0.00166 0.00000 -0.00313 -0.00313 2.56620 R4 2.53326 0.00250 0.00000 0.00438 0.00438 2.53765 R5 2.66157 0.00248 0.00000 0.00560 0.00560 2.66717 R6 1.84062 -0.00008 0.00000 -0.00015 -0.00015 1.84047 R7 2.57044 0.00166 0.00000 0.00277 0.00277 2.57321 R8 2.73482 0.00055 0.00000 0.00143 0.00143 2.73625 R9 2.54752 -0.00210 0.00000 -0.00393 -0.00393 2.54359 R10 2.45366 0.00245 0.00000 0.00384 0.00384 2.45750 R11 2.60112 0.00158 0.00000 0.00338 0.00337 2.60449 R12 2.51063 -0.00093 0.00000 -0.00160 -0.00160 2.50903 R13 2.49812 0.00352 0.00000 0.00595 0.00595 2.50407 R14 2.55908 0.00147 0.00000 0.00300 0.00300 2.56208 R15 2.20861 0.00157 0.00000 0.00128 0.00128 2.20990 R16 2.94636 0.00057 0.00000 0.00210 0.00210 2.94846 R17 2.92101 0.00045 0.00000 0.00159 0.00159 2.92260 R18 2.89062 0.00004 0.00000 0.00014 0.00014 2.89076 R19 2.88133 0.00019 0.00000 0.00064 0.00064 2.88197 R20 2.83537 0.00066 0.00000 0.00204 0.00204 2.83741 R21 2.07301 -0.00065 0.00000 -0.00190 -0.00190 2.07111 R22 2.06789 -0.00027 0.00000 -0.00079 -0.00079 2.06709 R23 2.06222 -0.00055 0.00000 -0.00160 -0.00160 2.06062 R24 2.63472 0.00031 0.00000 0.00067 0.00067 2.63538 R25 2.63883 0.00056 0.00000 0.00124 0.00124 2.64006 R26 2.06107 0.00010 0.00000 0.00030 0.00030 2.06137 R27 2.06581 -0.00010 0.00000 -0.00028 -0.00028 2.06553 R28 2.06417 -0.00014 0.00000 -0.00040 -0.00040 2.06377 R29 2.61679 0.00007 0.00000 0.00012 0.00012 2.61691 R30 2.62763 0.00018 0.00000 0.00041 0.00041 2.62805 R31 2.05035 -0.00012 0.00000 -0.00034 -0.00034 2.05000 R32 2.60143 -0.00014 0.00000 -0.00043 -0.00043 2.60100 R33 2.76647 0.00011 0.00000 0.00029 0.00029 2.76676 R34 2.62262 -0.00003 0.00000 -0.00010 -0.00010 2.62252 R35 2.04614 0.00004 0.00000 0.00012 0.00012 2.04627 R36 2.62102 0.00009 0.00000 0.00017 0.00017 2.62119 R37 2.04798 0.00008 0.00000 0.00021 0.00021 2.04820 R38 2.04432 -0.00023 0.00000 -0.00064 -0.00064 2.04368 R39 2.04242 0.00006 0.00000 0.00016 0.00016 2.04258 R40 2.65166 0.00105 0.00000 0.00231 0.00231 2.65398 R41 2.65154 0.00139 0.00000 0.00306 0.00306 2.65460 R42 2.04258 0.00020 0.00000 0.00056 0.00056 2.04313 R43 2.61468 -0.00044 0.00000 -0.00089 -0.00089 2.61379 R44 2.05293 -0.00052 0.00000 -0.00147 -0.00147 2.05145 R45 2.61685 -0.00058 0.00000 -0.00122 -0.00122 2.61563 R46 2.05003 -0.00037 0.00000 -0.00103 -0.00103 2.04900 R47 2.65306 0.00105 0.00000 0.00234 0.00234 2.65540 R48 2.05059 -0.00018 0.00000 -0.00051 -0.00051 2.05008 R49 2.65105 0.00071 0.00000 0.00157 0.00157 2.65262 R50 2.05085 -0.00008 0.00000 -0.00024 -0.00024 2.05061 R51 2.69286 -0.00142 0.00000 -0.00339 -0.00339 2.68947 A1 1.55446 0.00103 0.00000 0.00300 0.00300 1.55746 A2 1.86644 0.00002 0.00000 0.00013 0.00013 1.86657 A3 2.08936 0.00008 0.00000 0.00098 0.00098 2.09034 A4 1.91009 0.00051 0.00000 0.00168 0.00167 1.91176 A5 2.27120 -0.00058 0.00000 -0.00164 -0.00164 2.26956 A6 1.95438 -0.00088 0.00000 -0.00214 -0.00213 1.95224 A7 1.77775 0.00156 0.00000 0.00529 0.00529 1.78304 A8 1.78303 0.00124 0.00000 0.00697 0.00696 1.78999 A9 1.86407 0.00057 0.00000 0.00561 0.00561 1.86969 A10 1.89874 0.00010 0.00000 0.00160 0.00160 1.90034 A11 1.93457 -0.00051 0.00000 -0.00450 -0.00449 1.93008 A12 1.92265 -0.00042 0.00000 -0.00151 -0.00151 1.92113 A13 1.91144 -0.00002 0.00000 -0.00097 -0.00097 1.91047 A14 1.93125 0.00028 0.00000 -0.00007 -0.00007 1.93117 A15 1.93435 0.00030 0.00000 0.00373 0.00371 1.93806 A16 1.95511 0.00012 0.00000 0.00421 0.00419 1.95930 A17 1.85004 -0.00009 0.00000 -0.00224 -0.00223 1.84780 A18 1.92763 0.00000 0.00000 0.00260 0.00257 1.93019 A19 1.91384 -0.00038 0.00000 -0.00743 -0.00743 1.90641 A20 1.88025 0.00002 0.00000 -0.00157 -0.00156 1.87869 A21 1.93493 -0.00022 0.00000 -0.00084 -0.00084 1.93409 A22 1.90249 -0.00039 0.00000 -0.00431 -0.00430 1.89819 A23 1.87705 0.00017 0.00000 0.00091 0.00091 1.87796 A24 1.89147 0.00057 0.00000 0.00464 0.00463 1.89610 A25 1.95675 0.00004 0.00000 0.00104 0.00104 1.95780 A26 1.90036 -0.00020 0.00000 -0.00171 -0.00172 1.89864 A27 2.14449 -0.00053 0.00000 -0.00218 -0.00218 2.14232 A28 2.10963 0.00046 0.00000 0.00178 0.00178 2.11141 A29 2.02905 0.00006 0.00000 0.00039 0.00039 2.02945 A30 1.91858 0.00079 0.00000 0.00571 0.00570 1.92429 A31 1.93313 0.00002 0.00000 -0.00022 -0.00022 1.93291 A32 1.92900 -0.00023 0.00000 -0.00185 -0.00185 1.92715 A33 1.89695 -0.00034 0.00000 -0.00134 -0.00135 1.89560 A34 1.89319 -0.00021 0.00000 -0.00060 -0.00060 1.89260 A35 1.89210 -0.00005 0.00000 -0.00180 -0.00180 1.89029 A36 1.98677 -0.00040 0.00000 -0.00094 -0.00095 1.98582 A37 2.11238 -0.00012 0.00000 -0.00076 -0.00077 2.11161 A38 2.18395 0.00052 0.00000 0.00181 0.00179 2.18574 A39 2.07782 -0.00013 0.00000 -0.00053 -0.00053 2.07729 A40 2.04442 0.00016 0.00000 0.00063 0.00063 2.04505 A41 2.16089 -0.00003 0.00000 -0.00007 -0.00007 2.16082 A42 2.13331 0.00001 0.00000 0.00025 0.00025 2.13356 A43 2.05037 0.00066 0.00000 0.00406 0.00406 2.05442 A44 2.09949 -0.00068 0.00000 -0.00428 -0.00428 2.09520 A45 1.99978 0.00025 0.00000 0.00108 0.00107 2.00086 A46 2.07754 0.00124 0.00000 0.00492 0.00491 2.08246 A47 2.20586 -0.00149 0.00000 -0.00599 -0.00599 2.19987 A48 2.04720 -0.00030 0.00000 -0.00140 -0.00140 2.04580 A49 2.11374 -0.00009 0.00000 -0.00078 -0.00078 2.11296 A50 2.12225 0.00039 0.00000 0.00218 0.00218 2.12443 A51 2.06881 -0.00047 0.00000 -0.00203 -0.00203 2.06678 A52 2.12407 -0.00011 0.00000 -0.00116 -0.00116 2.12291 A53 2.09030 0.00058 0.00000 0.00319 0.00319 2.09349 A54 1.93424 -0.00132 0.00000 -0.00547 -0.00547 1.92876 A55 2.13482 0.00047 0.00000 0.00152 0.00152 2.13635 A56 2.21410 0.00086 0.00000 0.00394 0.00394 2.21805 A57 1.92935 0.00001 0.00000 -0.00098 -0.00098 1.92837 A58 2.10619 -0.00023 0.00000 -0.00095 -0.00094 2.10525 A59 2.24762 0.00023 0.00000 0.00193 0.00193 2.24955 A60 2.06979 -0.00023 0.00000 -0.00090 -0.00090 2.06888 A61 2.08630 -0.00049 0.00000 -0.00195 -0.00195 2.08435 A62 2.12710 0.00072 0.00000 0.00285 0.00285 2.12995 A63 2.12517 -0.00123 0.00000 -0.00496 -0.00496 2.12021 A64 2.08778 0.00113 0.00000 0.00446 0.00446 2.09224 A65 2.07024 0.00010 0.00000 0.00050 0.00050 2.07074 A66 2.01936 -0.00199 0.00000 -0.00830 -0.00830 2.01106 A67 2.11424 0.00083 0.00000 0.00314 0.00314 2.11738 A68 2.14954 0.00116 0.00000 0.00516 0.00516 2.15471 A69 2.11170 -0.00015 0.00000 -0.00053 -0.00053 2.11117 A70 2.09509 0.00036 0.00000 0.00203 0.00203 2.09712 A71 2.07639 -0.00021 0.00000 -0.00150 -0.00150 2.07489 A72 2.10872 0.00038 0.00000 0.00182 0.00182 2.11054 A73 2.06811 0.00068 0.00000 0.00452 0.00452 2.07263 A74 2.10635 -0.00106 0.00000 -0.00633 -0.00633 2.10002 A75 2.09453 -0.00054 0.00000 -0.00227 -0.00227 2.09226 A76 2.10318 -0.00035 0.00000 -0.00272 -0.00272 2.10045 A77 2.08548 0.00089 0.00000 0.00499 0.00499 2.09047 A78 2.09701 -0.00101 0.00000 -0.00446 -0.00446 2.09255 A79 2.10167 0.00005 0.00000 -0.00060 -0.00060 2.10107 A80 2.08451 0.00096 0.00000 0.00505 0.00505 2.08956 A81 2.08418 0.00120 0.00000 0.00493 0.00493 2.08911 A82 2.09782 -0.00036 0.00000 -0.00152 -0.00152 2.09630 A83 2.10118 -0.00084 0.00000 -0.00341 -0.00341 2.09777 A84 3.14085 0.00005 0.00000 0.00286 0.00286 3.14371 A85 3.14167 0.00002 0.00000 0.00109 0.00109 3.14276 D1 0.00732 -0.00004 0.00000 -0.00098 -0.00098 0.00634 D2 -3.12159 -0.00016 0.00000 -0.00982 -0.00981 -3.13140 D3 -0.00706 0.00002 0.00000 0.00126 0.00126 -0.00580 D4 -3.14120 0.00001 0.00000 0.00064 0.00064 -3.14056 D5 -2.84751 -0.00041 0.00000 -0.02877 -0.02878 -2.87629 D6 -0.77262 -0.00053 0.00000 -0.02658 -0.02658 -0.79919 D7 1.35462 -0.00043 0.00000 -0.02848 -0.02848 1.32615 D8 3.00670 -0.00005 0.00000 0.00012 0.00010 3.00680 D9 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-0.00010 0.00000 -0.02774 -0.02774 -0.87126 D46 -2.93077 0.00015 0.00000 -0.02486 -0.02486 -2.95563 D47 1.25449 -0.00001 0.00000 -0.02645 -0.02645 1.22804 D48 -3.03950 -0.00010 0.00000 -0.05353 -0.05353 -3.09303 D49 0.09834 -0.00011 0.00000 -0.05445 -0.05445 0.04389 D50 1.19135 -0.00047 0.00000 -0.05712 -0.05712 1.13423 D51 -1.95399 -0.00049 0.00000 -0.05805 -0.05805 -2.01204 D52 -0.93140 -0.00012 0.00000 -0.05455 -0.05455 -0.98595 D53 2.20643 -0.00013 0.00000 -0.05547 -0.05547 2.15096 D54 1.11959 0.00020 0.00000 0.00900 0.00900 1.12859 D55 -0.97699 0.00010 0.00000 0.00711 0.00711 -0.96987 D56 -3.07430 0.00030 0.00000 0.01073 0.01073 -3.06357 D57 -1.05764 -0.00017 0.00000 -0.00098 -0.00098 -1.05862 D58 3.12897 -0.00028 0.00000 -0.00287 -0.00287 3.12610 D59 1.03165 -0.00008 0.00000 0.00075 0.00074 1.03240 D60 -3.12712 0.00004 0.00000 0.00396 0.00396 -3.12315 D61 1.05949 -0.00007 0.00000 0.00208 0.00207 1.06157 D62 -1.03782 0.00014 0.00000 0.00569 0.00569 -1.03213 D63 1.79260 -0.00012 0.00000 -0.00092 -0.00092 1.79168 D64 -1.33480 -0.00025 0.00000 -0.01078 -0.01079 -1.34559 D65 -2.32525 0.00036 0.00000 0.00890 0.00891 -2.31634 D66 0.83053 0.00023 0.00000 -0.00097 -0.00096 0.82957 D67 -0.23540 -0.00009 0.00000 0.00042 0.00042 -0.23498 D68 2.92038 -0.00022 0.00000 -0.00945 -0.00945 2.91093 D69 0.00340 -0.00011 0.00000 -0.00500 -0.00500 -0.00159 D70 3.13311 -0.00003 0.00000 -0.00142 -0.00142 3.13169 D71 -3.13460 -0.00010 0.00000 -0.00412 -0.00412 -3.13871 D72 -0.00489 -0.00001 0.00000 -0.00054 -0.00054 -0.00543 D73 -3.13650 0.00003 0.00000 0.00172 0.00173 -3.13477 D74 0.01285 -0.00007 0.00000 -0.00326 -0.00326 0.00959 D75 0.00158 0.00002 0.00000 0.00085 0.00086 0.00243 D76 -3.13226 -0.00009 0.00000 -0.00412 -0.00413 -3.13639 D77 3.13445 0.00009 0.00000 0.00398 0.00398 3.13843 D78 -0.00463 0.00006 0.00000 0.00252 0.00252 -0.00210 D79 0.00453 0.00001 0.00000 0.00047 0.00047 0.00500 D80 -3.13454 -0.00002 0.00000 -0.00099 -0.00098 -3.13553 D81 0.00182 -0.00003 0.00000 -0.00111 -0.00111 0.00071 D82 -3.14084 -0.00002 0.00000 -0.00091 -0.00090 3.14144 D83 3.13544 0.00009 0.00000 0.00404 0.00403 3.13947 D84 -0.00722 0.00010 0.00000 0.00425 0.00424 -0.00299 D85 0.00583 -0.00001 0.00000 -0.00136 -0.00136 0.00447 D86 3.13919 -0.00000 0.00000 -0.00069 -0.00069 3.13851 D87 -3.13707 0.00004 0.00000 0.00215 0.00214 -3.13493 D88 -0.00370 0.00005 0.00000 0.00281 0.00281 -0.00089 D89 -3.08497 -0.00003 0.00000 -0.00317 -0.00317 -3.08814 D90 0.05736 -0.00006 0.00000 -0.00491 -0.00491 0.05246 D91 0.05798 -0.00009 0.00000 -0.00681 -0.00681 0.05117 D92 -3.08288 -0.00012 0.00000 -0.00855 -0.00855 -3.09142 D93 3.14042 0.00003 0.00000 0.00126 0.00126 -3.14150 D94 -0.00078 -0.00002 0.00000 -0.00071 -0.00071 -0.00150 D95 -0.00370 0.00006 0.00000 0.00272 0.00272 -0.00098 D96 3.13828 0.00002 0.00000 0.00075 0.00075 3.13903 D97 3.13974 -0.00002 0.00000 -0.00096 -0.00096 3.13878 D98 -0.00224 0.00002 0.00000 0.00103 0.00103 -0.00121 D99 -0.00081 -0.00003 0.00000 -0.00116 -0.00116 -0.00197 D100 3.14039 0.00002 0.00000 0.00083 0.00083 3.14122 D101 -3.13976 -0.00002 0.00000 -0.00123 -0.00123 -3.14099 D102 0.00718 -0.00004 0.00000 -0.00214 -0.00214 0.00504 D103 0.00110 0.00001 0.00000 0.00049 0.00049 0.00159 D104 -3.13514 -0.00001 0.00000 -0.00042 -0.00042 -3.13557 D105 3.14024 0.00003 0.00000 0.00150 0.00151 -3.14144 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 -0.00195 -0.00195 3.14133 D109 -0.00087 -0.00001 0.00000 -0.00045 -0.00045 -0.00132 D110 -3.14016 -0.00001 0.00000 -0.00030 -0.00030 -3.14046 D111 3.13543 0.00001 0.00000 0.00046 0.00046 3.13589 D112 -0.00386 0.00001 0.00000 0.00061 0.00061 -0.00325 D113 -0.00005 -0.00000 0.00000 -0.00017 -0.00017 -0.00022 D114 -3.14095 -0.00001 0.00000 -0.00064 -0.00064 3.14159 D115 3.13916 0.00004 0.00000 0.00166 0.00165 3.14081 D116 -0.00174 0.00003 0.00000 0.00119 0.00118 -0.00056 D117 0.00016 0.00000 0.00000 0.00010 0.00010 0.00025 D118 -3.14064 0.00001 0.00000 0.00064 0.00064 -3.14000 D119 3.13947 -0.00000 0.00000 -0.00006 -0.00006 3.13941 D120 -0.00133 0.00001 0.00000 0.00049 0.00049 -0.00084 D121 0.00030 0.00000 0.00000 0.00021 0.00021 0.00051 D122 3.14110 -0.00001 0.00000 -0.00033 -0.00034 3.14076 D123 3.14121 0.00001 0.00000 0.00068 0.00068 -3.14130 D124 -0.00118 0.00000 0.00000 0.00013 0.00013 -0.00105 Item Value Threshold Converged? Maximum Force 0.003521 0.000002 NO RMS Force 0.000620 0.000001 NO Maximum Displacement 0.343497 0.000006 NO RMS Displacement 0.068128 0.000004 NO Predicted change in Energy=-2.821503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772864 -1.442880 2.617749 2 9 0 -3.563723 -1.135443 1.700115 3 9 0 -6.927065 -1.046909 -1.564016 4 8 0 -0.809155 0.398826 -1.170884 5 7 0 -2.253791 2.015442 0.860449 6 7 0 1.593574 -1.018736 0.215487 7 7 0 -1.984681 2.803142 -0.217185 8 7 0 -3.904918 3.459889 0.791142 9 7 0 8.770203 0.597889 -1.772470 10 6 0 -1.529486 -0.143582 -0.085076 11 6 0 -0.848683 -1.497096 0.287635 12 6 0 -1.449752 0.837006 1.108232 13 6 0 -2.985831 -0.396969 -0.478662 14 6 0 -0.777854 -2.425340 -0.920334 15 6 0 0.515171 -1.302339 0.884665 16 6 0 -3.937552 -0.877447 0.420355 17 6 0 -3.433150 -0.147746 -1.778499 18 6 0 2.690145 -0.889532 1.040335 19 6 0 -5.263417 -1.103862 0.090944 20 6 0 -4.752566 -0.361051 -2.162811 21 6 0 -3.403750 2.415392 1.434362 22 6 0 2.428259 -1.083038 2.377652 23 6 0 -5.647296 -0.836825 -1.215675 24 6 0 3.994140 -0.572511 0.454925 25 6 0 -3.007072 3.650166 -0.206779 26 6 0 5.152772 -0.493016 1.244645 27 6 0 4.103533 -0.341531 -0.926384 28 6 0 6.379218 -0.192010 0.680420 29 6 0 5.325435 -0.040408 -1.502662 30 6 0 6.476127 0.037410 -0.702513 31 6 0 7.735932 0.345581 -1.288545 32 1 0 -1.485460 -1.951531 1.055217 33 1 0 -0.407957 1.143313 1.240003 34 1 0 -1.803117 0.385861 2.035944 35 1 0 -0.132185 -1.997163 -1.688244 36 1 0 -1.771762 -2.581397 -1.347546 37 1 0 -0.372503 -3.397204 -0.630758 38 1 0 -1.069013 1.334534 -1.244863 39 1 0 -2.710726 0.221980 -2.498381 40 1 0 -5.966788 -1.472979 0.826850 41 1 0 -5.089001 -0.164187 -3.174150 42 1 0 -3.818330 1.925053 2.304570 43 1 0 3.109505 -1.039951 3.215722 44 1 0 -3.094138 4.435037 -0.945253 45 1 0 5.097368 -0.672542 2.313846 46 1 0 3.210162 -0.402700 -1.537790 47 1 0 7.268072 -0.134193 1.299700 48 1 0 5.399840 0.136416 -2.570705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443260 0.000000 3 F 8.771138 4.687692 0.000000 4 O 4.499822 4.264300 6.298693 0.000000 5 N 4.920237 3.514119 6.090609 2.970983 0.000000 6 N 2.573777 5.368003 8.704523 3.115222 4.942108 7 N 5.802551 4.656379 6.408121 2.841151 1.361686 8 N 7.018210 4.696777 5.915351 4.775291 2.194869 9 N 9.348593 12.930159 15.784583 9.600293 11.422354 10 C 3.780774 2.882501 5.668962 1.411404 2.465771 11 C 2.839328 3.081775 6.370087 2.392354 3.826274 12 C 3.523711 2.951229 6.378951 2.407641 1.447960 13 C 4.980911 2.371998 4.139293 2.418755 2.854615 14 C 3.985973 4.036292 6.334603 2.835430 5.007008 15 C 1.757765 4.162955 7.838888 2.978772 4.321506 16 C 5.228410 1.357975 3.592163 3.734673 3.376025 17 C 6.220524 3.618473 3.614131 2.748324 3.610308 18 C 2.543697 6.293381 9.964846 4.335257 5.737050 19 C 6.552585 2.340809 2.347309 4.867313 4.402277 20 C 7.386101 4.115244 2.357415 4.136644 4.586034 21 C 5.807820 3.564357 5.778542 4.193539 1.346009 22 C 1.710984 6.030394 10.151855 5.026816 5.815848 23 C 7.502059 3.596147 1.342865 4.993641 4.895058 24 C 3.976427 7.680409 11.116380 5.163176 6.774851 25 C 6.942981 5.181520 6.266654 4.041232 2.092541 26 C 4.687350 8.751997 12.414421 6.494208 7.829250 27 C 4.986702 8.143439 11.071505 4.974174 7.011681 28 C 6.062106 10.039518 13.521299 7.446417 8.912582 29 C 6.298462 9.511783 12.293925 6.159237 8.200945 30 C 6.763328 10.389745 13.474550 7.309263 9.086635 31 C 8.181812 11.781670 14.731545 8.546063 10.353801 32 H 2.792895 2.324021 6.106537 3.307127 4.045386 33 H 3.159259 3.919604 7.426868 2.554916 2.076482 34 H 3.212237 2.350932 6.423970 3.357361 2.059231 35 H 4.434853 4.898877 6.862129 2.542973 5.205579 36 H 4.847154 3.819705 5.383184 3.136805 5.122356 37 H 3.960308 4.553286 7.025464 3.859047 5.921122 38 H 5.101598 4.582276 6.331659 0.973935 2.509915 39 H 6.409519 4.494170 4.501181 2.325832 3.834975 40 H 6.973603 2.579001 2.611496 5.839159 5.094758 41 H 8.339222 5.198872 2.598117 4.758902 5.391400 42 H 5.702641 3.129988 5.784700 4.843892 2.131065 43 H 2.445366 6.843841 11.116595 6.055434 6.606639 44 H 7.886608 6.184556 6.717584 4.643604 3.133877 45 H 4.403080 8.695139 12.639817 6.941051 7.960978 46 H 4.928580 7.543637 10.157710 4.114848 6.438459 47 H 6.755564 10.885340 14.509854 8.463421 9.771375 48 H 7.129035 10.010144 12.424422 6.370241 8.595442 6 7 8 9 10 6 N 0.000000 7 N 5.253366 0.000000 8 N 7.114975 2.266132 0.000000 9 N 7.620332 11.088263 13.244691 0.000000 10 C 3.257259 2.984600 4.404026 10.463301 0.000000 11 C 2.489710 4.476313 5.845151 10.057632 1.560258 12 C 3.674589 2.430756 3.606647 10.620881 1.546575 13 C 4.673263 3.363239 4.163229 11.868783 1.529724 14 C 2.981995 5.411826 6.880668 10.051440 2.543427 15 C 1.300455 4.931359 6.498057 8.877882 2.542388 16 C 5.536721 4.215080 4.353279 12.979681 2.567645 17 C 5.477459 3.639162 4.454285 12.226113 2.547869 18 C 1.378237 6.088611 7.904076 6.862317 4.430381 19 C 6.858651 5.109769 4.812860 14.258709 3.859451 20 C 6.808990 4.632361 4.903461 13.562346 3.840902 21 C 6.184831 2.211723 1.325094 12.719757 3.517088 22 C 2.318575 6.427256 7.953888 7.763329 4.755140 23 C 7.383191 5.259381 5.052222 14.499404 4.326106 24 C 2.453398 6.898772 8.875157 5.398324 5.566509 25 C 6.568325 1.327721 1.355794 12.266703 4.073156 26 C 3.742117 7.996551 9.893072 4.835169 6.822231 27 C 2.839431 6.888996 9.029727 4.834893 5.698937 28 C 4.878732 8.929246 10.913848 3.515312 7.945812 29 C 4.223263 7.948334 10.134744 3.513779 7.000724 30 C 5.079123 8.914599 11.032247 2.592630 8.031427 31 C 6.469315 10.083538 12.228385 1.169426 9.356046 32 H 3.325012 4.947236 5.933547 10.939560 2.137963 33 H 3.119329 2.713759 4.218618 9.675283 2.160963 34 H 4.101764 3.309502 3.926417 11.240288 2.203159 35 H 2.749502 5.351512 7.082393 9.273290 2.821056 36 H 4.026223 5.506024 6.754367 11.019140 2.755988 37 H 3.199797 6.419848 7.843435 10.042577 3.496059 38 H 3.841857 2.012803 4.087151 9.880850 1.934417 39 H 5.237504 3.520425 4.767715 11.509995 2.711642 40 H 7.598630 5.935689 5.346566 15.107080 4.721076 41 H 7.541665 5.213971 5.500866 13.950736 4.713062 42 H 6.505296 3.239222 2.157240 13.298676 3.902367 43 H 3.361533 7.246029 8.679244 7.720627 5.763591 44 H 7.284614 2.103345 2.150197 12.496823 4.914448 45 H 4.098723 8.285041 10.021815 5.639298 7.067519 46 H 2.463095 6.245623 8.424244 5.654229 4.964049 47 H 5.844473 9.825595 11.747841 3.497223 8.905881 48 H 4.856429 8.196440 10.436762 3.494208 7.366974 11 12 13 14 15 11 C 0.000000 12 C 2.546113 0.000000 13 C 2.522874 2.529914 0.000000 14 C 1.525071 3.899926 3.030598 0.000000 15 C 1.501491 2.913366 3.864631 2.488185 0.000000 16 C 3.153203 3.098656 1.394584 3.765250 4.496983 17 C 3.573391 3.638244 1.397062 3.602010 4.900486 18 C 3.668651 4.486010 5.896327 4.269654 2.219269 19 C 4.436575 4.398396 2.451846 4.784273 5.836221 20 C 4.747166 4.800380 2.441107 4.647943 6.158100 21 C 4.811540 2.532938 3.426907 5.989374 5.429699 22 C 3.908704 4.509653 6.159675 4.791414 2.436598 23 C 5.071743 5.081498 2.796436 5.130504 6.527184 24 C 4.933131 5.661229 7.044316 5.300588 3.580580 25 C 5.603338 3.473956 4.056313 6.510787 6.174524 26 C 6.159668 6.736534 8.319607 6.602525 4.721433 27 C 5.228156 6.030554 7.103703 5.307563 4.132722 28 C 7.355276 7.907887 9.438730 7.666411 5.971733 29 C 6.591422 7.313671 8.381698 6.578537 5.516380 30 C 7.549036 8.169315 9.474568 7.663734 6.312452 31 C 8.920506 9.505937 10.777917 8.960923 7.718671 32 H 1.095983 2.789269 2.649634 2.151279 2.110228 33 H 2.841303 1.093858 3.460016 4.187978 2.638114 34 H 2.740996 1.090435 2.887019 4.206375 3.090295 35 H 2.160448 4.193897 3.488123 1.090830 2.742574 36 H 2.168317 4.221376 2.645874 1.093031 3.442211 37 H 2.163470 4.702455 3.981711 1.092101 2.733666 38 H 3.227262 2.435067 2.694319 3.785068 3.741340 39 H 3.766206 3.869880 2.130268 3.637929 4.916804 40 H 5.146488 5.081222 3.427575 5.557399 6.484463 41 H 5.633907 5.708356 3.426831 5.364559 7.012569 42 H 4.959631 2.867967 3.719035 6.210509 5.586719 43 H 4.944687 5.362024 7.156467 5.842758 3.497605 44 H 6.461601 4.457201 4.855689 7.240895 7.020911 45 H 6.335688 6.826201 8.556410 6.931843 4.841047 46 H 4.583023 5.500282 6.285866 4.514045 3.733713 47 H 8.292376 8.773844 10.410291 8.655335 6.865748 48 H 7.062755 7.806556 8.659135 6.888412 6.153827 16 17 18 19 20 16 C 0.000000 17 C 2.371043 0.000000 18 C 6.656642 6.781653 0.000000 19 C 1.384809 2.785472 8.012892 0.000000 20 C 2.757474 1.390703 8.119938 2.427375 0.000000 21 C 3.486538 4.110112 6.943582 4.200986 4.740000 22 C 6.663095 7.245997 1.376388 8.024422 8.526507 23 C 2.366742 2.386220 8.637435 1.387777 1.387072 24 C 7.937627 7.767447 1.464107 9.279935 9.132477 25 C 4.664587 4.132310 7.390699 5.270722 4.791939 26 C 9.135711 9.109152 2.502698 10.497674 10.475872 27 C 8.170676 7.587175 2.483134 9.452823 8.942014 28 C 10.342785 10.115869 3.771649 11.693157 11.490395 29 C 9.497450 8.763585 3.759336 10.760777 10.104688 30 C 10.513919 9.969242 4.269707 11.821547 11.330260 31 C 11.861128 11.190702 5.692904 13.152451 12.538990 32 H 2.751265 3.882921 4.308566 3.990154 4.853794 33 H 4.148896 4.464301 3.710870 5.472260 5.719955 34 H 2.960049 4.182310 4.775696 4.239809 5.185237 35 H 4.492301 3.784819 4.078915 5.503911 4.924428 36 H 3.274074 2.978017 5.336010 4.055123 3.805232 37 H 4.490387 4.609104 4.296602 5.449891 5.545301 38 H 3.986769 2.840962 4.929489 5.032214 4.157668 39 H 3.351546 1.084815 6.551899 3.870231 2.149801 40 H 2.153531 3.868257 8.679198 1.082837 3.413033 41 H 3.841230 2.165631 8.877113 3.402095 1.083859 42 H 3.379126 4.595249 7.202807 4.020291 5.104563 43 H 7.582974 8.279166 2.220539 8.937234 9.549957 44 H 5.549660 4.670239 8.108731 6.038119 5.218745 45 H 9.233476 9.475887 2.731966 10.605339 10.823987 46 H 7.426273 6.652558 2.674725 8.657133 7.987329 47 H 11.264621 11.135153 4.647066 12.626939 12.511443 48 H 9.857040 8.872995 4.629754 11.060186 10.172767 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 4.757426 8.842353 0.000000 24 C 8.038386 2.531699 9.788669 0.000000 25 C 2.091737 7.656718 5.302993 8.202794 0.000000 26 C 9.039298 3.009120 11.082095 1.404423 9.265832 27 C 8.338647 3.777966 9.767684 1.404753 8.186097 28 C 10.152510 4.391424 12.192129 2.425743 10.180957 29 C 9.531828 4.953539 11.005338 2.426444 9.204908 30 C 10.384267 5.208460 12.165731 2.805695 10.160159 31 C 11.652934 6.607068 13.435557 4.228900 11.291707 32 H 4.784727 4.221411 4.870359 5.682259 5.940282 33 H 3.260482 3.780874 6.115715 4.789453 3.890101 34 H 2.653851 4.492101 5.181283 6.084923 4.139445 35 H 6.318580 4.891116 5.655630 4.863062 6.507845 36 H 5.947293 5.810538 4.252139 6.366329 6.454434 37 H 6.873096 4.717007 5.892462 5.312736 7.535658 38 H 3.714498 5.585533 5.067181 5.671121 3.193093 39 H 4.556073 7.203328 3.374884 7.369427 4.134213 40 H 4.696559 8.545985 2.163025 10.008460 6.006240 41 H 5.543707 9.390208 2.144706 9.789810 5.262035 42 H 1.081467 6.933530 4.833757 8.407955 3.152939 43 H 7.585191 1.080885 9.816318 2.936508 8.433458 44 H 3.136462 8.484558 5.863810 8.790888 1.081179 45 H 9.087235 2.701244 11.310717 2.163956 9.524773 46 H 7.779406 4.050298 8.873939 2.148108 7.539981 47 H 10.972981 5.048374 13.176780 3.409457 11.053029 48 H 9.936674 5.899457 11.172399 3.410719 9.413329 26 27 28 29 30 26 C 0.000000 27 C 2.416033 0.000000 28 C 1.383158 2.789789 0.000000 29 C 2.789689 1.384131 2.428845 0.000000 30 C 2.413305 2.413073 1.405179 1.403705 0.000000 31 C 3.713895 3.714514 2.450816 2.450577 1.423205 32 H 6.799211 6.144565 8.067810 7.522196 8.392399 33 H 5.796490 5.220300 6.939882 6.464920 7.237886 34 H 7.055705 6.647781 8.313964 7.969925 8.727339 35 H 6.228569 4.611166 7.160135 5.800772 6.984336 36 H 7.683095 6.301862 8.732714 7.539953 8.677666 37 H 6.517676 5.427654 7.588030 6.670442 7.661948 38 H 6.946092 5.446636 7.843035 6.545677 7.675012 39 H 8.738195 7.015899 9.638633 8.101864 9.362557 40 H 11.170474 10.284229 12.413146 11.618658 12.627207 41 H 11.159203 9.465019 12.098700 10.548445 11.828011 42 H 9.351533 8.850558 10.540864 10.097847 10.889518 43 H 2.891232 4.316587 4.223480 5.307785 5.277065 44 H 9.853572 8.638427 10.667561 9.551414 10.535085 45 H 1.085583 3.405344 2.131227 3.875222 3.391670 46 H 3.394677 1.084283 3.873985 2.146362 3.399693 47 H 2.146225 3.874629 1.084856 3.411139 2.159972 48 H 3.874806 2.147705 3.411284 1.085135 2.158319 31 32 33 34 35 31 C 0.000000 32 H 9.787953 0.000000 33 H 8.564628 3.282259 0.000000 34 H 10.101847 2.554630 1.775875 0.000000 35 H 8.219215 3.059414 4.302705 4.726563 0.000000 36 H 9.948212 2.500394 4.735909 4.500401 1.773588 37 H 8.954767 2.484180 4.910936 4.844536 1.770916 38 H 8.860417 4.032619 2.578394 3.493220 3.489189 39 H 10.517208 4.342060 4.486325 4.627171 3.497111 40 H 13.983798 4.512590 6.157620 4.717346 6.375191 41 H 12.972829 5.836751 6.565553 6.184228 5.489785 42 H 12.202713 4.693727 3.657194 2.549972 6.701792 43 H 6.603935 5.158727 4.587226 5.249635 5.955980 44 H 11.581533 6.883166 4.777694 5.191349 7.120281 45 H 4.579936 6.823019 5.895682 6.986712 6.717111 46 H 4.593979 5.583138 4.816333 6.206962 3.706243 47 H 2.673591 8.943535 7.781838 9.115865 8.195260 48 H 2.673016 8.056934 7.018962 8.553714 5.994514 36 37 38 39 40 36 H 0.000000 37 H 1.771229 0.000000 38 H 3.979813 4.821991 0.000000 39 H 3.172538 4.696147 2.346126 0.000000 40 H 4.853333 6.092888 6.013512 4.952978 0.000000 41 H 4.492601 6.258323 4.704107 2.502395 4.300169 42 H 6.150975 6.986866 4.528348 5.214938 4.283240 43 H 6.857568 5.698809 6.557057 8.253395 9.395388 44 H 7.151284 8.297602 3.715376 4.506558 6.804199 45 H 8.014641 6.783359 7.397095 9.215423 11.192293 46 H 5.440816 4.756601 4.627648 6.030744 9.536951 47 H 9.732179 8.529496 8.839624 10.683103 13.310803 48 H 7.766240 7.040583 6.711140 8.111340 11.972208 41 42 43 44 45 41 H 0.000000 42 H 5.999659 0.000000 43 H 10.431344 7.590543 0.000000 44 H 5.486376 4.169632 9.261446 0.000000 45 H 11.581824 9.286402 2.213588 10.188712 0.000000 46 H 8.462309 8.341575 4.797092 7.968625 4.297611 47 H 13.142051 11.320715 4.667464 11.545262 2.455660 48 H 10.510485 10.580274 6.333420 9.657530 4.960316 46 47 48 46 H 0.000000 47 H 4.958838 0.000000 48 H 2.480372 4.306223 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): 0.2887133 0.0608282 0.0594688 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 3099.3895026170 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.009455 -0.006987 -0.010603 Rot= 1.000000 0.000785 0.000147 -0.000489 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1635 1470. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 1467 490. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29007816 A.U. after 11 cycles NFock= 11 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 0.000142272 0.000060522 -0.000534631 2 9 -0.000382748 0.000804215 -0.000480438 3 9 -0.000879276 -0.000192028 -0.000236505 4 8 0.000900951 -0.001077856 0.000189539 5 7 -0.000393194 0.000733885 -0.000416522 6 7 0.000776994 0.000241380 -0.000631130 7 7 0.000348752 -0.000284698 -0.000562263 8 7 -0.001280656 0.001189460 0.000320255 9 7 0.000212734 0.000071382 -0.000021112 10 6 -0.000433493 -0.000852375 0.000288111 11 6 -0.000158672 0.000568153 -0.000005971 12 6 0.000781453 -0.000533939 -0.000602528 13 6 -0.000069959 0.000394099 -0.000197466 14 6 0.000164097 0.000307421 0.000169327 15 6 -0.000540820 0.000125582 0.000969616 16 6 0.000271838 -0.000201808 0.001147554 17 6 0.000300415 0.000495325 0.000586149 18 6 -0.000105821 -0.000107322 -0.000319109 19 6 -0.000429550 -0.000080482 -0.000302408 20 6 -0.000582536 -0.000017865 -0.000144185 21 6 0.000648220 -0.000128715 -0.001339991 22 6 -0.000212458 -0.000135452 0.000225907 23 6 0.001390537 0.000306328 0.000462934 24 6 -0.000354298 -0.000042905 -0.000301568 25 6 -0.000100879 -0.001303590 0.001658225 26 6 -0.000113447 0.000008889 0.000060179 27 6 -0.000187087 -0.000217523 0.000885803 28 6 0.000219550 0.000070682 -0.000259969 29 6 0.000273277 0.000100105 -0.000313607 30 6 0.000092254 -0.000004152 0.000317280 31 6 -0.000210477 -0.000064219 -0.000117833 32 1 0.000473217 -0.000006618 -0.000430056 33 1 -0.000008167 0.000019678 0.000117446 34 1 -0.000524843 -0.000382805 0.000157884 35 1 0.000051624 -0.000061527 -0.000370875 36 1 0.000135182 -0.000054540 0.000031203 37 1 0.000099991 -0.000007435 -0.000062098 38 1 0.000242883 0.000410107 0.000293898 39 1 -0.000399412 -0.000342281 -0.000337421 40 1 0.000063592 -0.000021486 -0.000021376 41 1 0.000119787 0.000006606 0.000057623 42 1 -0.000071200 0.000308953 -0.000015716 43 1 -0.000159065 0.000028367 0.000022065 44 1 -0.000029994 -0.000157169 0.000180147 45 1 0.000060778 0.000043584 -0.000082221 46 1 -0.000043995 0.000010532 -0.000136146 47 1 -0.000068811 -0.000009830 -0.000032907 48 1 -0.000029538 -0.000016635 0.000134905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658225 RMS 0.000453298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792233 RMS 0.000383495 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= -9.20D-05 DEPred=-2.82D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 2.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00258 0.00438 0.00585 0.00760 Eigenvalues --- 0.01075 0.01228 0.01254 0.01395 0.01622 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 0.02491 0.02524 0.03803 0.04466 Eigenvalues --- 0.04879 0.04953 0.05388 0.05627 0.05688 Eigenvalues --- 0.05769 0.06420 0.06983 0.09263 0.12578 Eigenvalues --- 0.14579 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 --- 0.16902 0.17739 0.18309 0.21882 0.21981 Eigenvalues --- 0.22332 0.22523 0.23310 0.23628 0.23859 Eigenvalues --- 0.23882 0.24069 0.24567 0.24670 0.24769 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26312 0.27350 0.28534 0.29066 Eigenvalues --- 0.29483 0.29910 0.32351 0.33212 0.33987 Eigenvalues --- 0.34321 0.34446 0.34547 0.34710 0.34787 Eigenvalues --- 0.35207 0.35364 0.35377 0.35394 0.35429 Eigenvalues --- 0.35549 0.35662 0.35769 0.35896 0.35913 Eigenvalues --- 0.36486 0.38521 0.41379 0.41524 0.42243 Eigenvalues --- 0.42745 0.43027 0.43814 0.44983 0.45144 Eigenvalues --- 0.46655 0.46701 0.46853 0.47048 0.47178 Eigenvalues --- 0.47586 0.48000 0.48399 0.48535 0.50585 Eigenvalues --- 0.52422 0.52588 0.54374 0.55668 0.57585 Eigenvalues --- 0.60199 0.64250 1.21984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.41321422D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42725 0.57275 Iteration 1 RMS(Cart)= 0.04941367 RMS(Int)= 0.00063707 Iteration 2 RMS(Cart)= 0.00114097 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32169 -0.00055 0.00185 -0.00416 -0.00231 3.31938 R2 3.23329 -0.00036 0.00210 -0.00417 -0.00207 3.23122 R3 2.56620 -0.00071 0.00179 -0.00379 -0.00199 2.56421 R4 2.53765 0.00093 -0.00251 0.00515 0.00264 2.54029 R5 2.66717 -0.00004 -0.00321 0.00530 0.00210 2.66926 R6 1.84047 0.00031 0.00008 0.00020 0.00028 1.84075 R7 2.57321 -0.00073 -0.00159 0.00187 0.00028 2.57349 R8 2.73625 0.00082 -0.00082 0.00261 0.00179 2.73804 R9 2.54359 0.00013 0.00225 -0.00361 -0.00136 2.54223 R10 2.45750 0.00071 -0.00220 0.00433 0.00212 2.45963 R11 2.60449 -0.00019 -0.00193 0.00303 0.00109 2.60558 R12 2.50903 0.00032 0.00091 -0.00121 -0.00030 2.50873 R13 2.50407 -0.00025 -0.00341 0.00544 0.00204 2.50610 R14 2.56208 -0.00044 -0.00172 0.00238 0.00066 2.56274 R15 2.20990 0.00021 -0.00074 0.00133 0.00060 2.21049 R16 2.94846 -0.00075 -0.00120 0.00037 -0.00083 2.94763 R17 2.92260 -0.00079 -0.00091 -0.00012 -0.00103 2.92157 R18 2.89076 0.00024 -0.00008 0.00061 0.00053 2.89129 R19 2.88197 0.00009 -0.00037 0.00078 0.00042 2.88238 R20 2.83741 -0.00025 -0.00117 0.00151 0.00034 2.83774 R21 2.07111 -0.00057 0.00109 -0.00280 -0.00171 2.06939 R22 2.06709 0.00001 0.00045 -0.00074 -0.00029 2.06681 R23 2.06062 0.00046 0.00091 -0.00075 0.00016 2.06079 R24 2.63538 0.00040 -0.00038 0.00117 0.00079 2.63617 R25 2.64006 0.00006 -0.00071 0.00129 0.00058 2.64064 R26 2.06137 0.00026 -0.00017 0.00073 0.00056 2.06193 R27 2.06553 -0.00013 0.00016 -0.00049 -0.00033 2.06520 R28 2.06377 0.00003 0.00023 -0.00033 -0.00010 2.06367 R29 2.61691 0.00013 -0.00007 0.00028 0.00021 2.61712 R30 2.62805 0.00022 -0.00024 0.00067 0.00043 2.62848 R31 2.05000 -0.00016 0.00020 -0.00059 -0.00040 2.04961 R32 2.60100 0.00025 0.00025 -0.00014 0.00010 2.60110 R33 2.76676 -0.00020 -0.00017 -0.00005 -0.00021 2.76655 R34 2.62252 -0.00035 0.00006 -0.00056 -0.00050 2.62202 R35 2.04627 -0.00005 -0.00007 0.00004 -0.00003 2.04623 R36 2.62119 -0.00026 -0.00010 -0.00019 -0.00029 2.62090 R37 2.04820 -0.00009 -0.00012 0.00006 -0.00007 2.04813 R38 2.04368 -0.00013 0.00037 -0.00083 -0.00046 2.04322 R39 2.04258 -0.00008 -0.00009 0.00002 -0.00007 2.04251 R40 2.65398 0.00012 -0.00133 0.00237 0.00104 2.65502 R41 2.65460 -0.00054 -0.00175 0.00222 0.00047 2.65507 R42 2.04313 -0.00023 -0.00032 0.00016 -0.00016 2.04297 R43 2.61379 0.00025 0.00051 -0.00054 -0.00003 2.61376 R44 2.05145 -0.00009 0.00084 -0.00156 -0.00072 2.05074 R45 2.61563 0.00033 0.00070 -0.00077 -0.00007 2.61555 R46 2.04900 0.00011 0.00059 -0.00080 -0.00021 2.04879 R47 2.65540 -0.00022 -0.00134 0.00196 0.00062 2.65603 R48 2.05008 -0.00007 0.00029 -0.00062 -0.00032 2.04976 R49 2.65262 -0.00003 -0.00090 0.00147 0.00057 2.65319 R50 2.05061 -0.00014 0.00014 -0.00046 -0.00032 2.05029 R51 2.68947 0.00006 0.00194 -0.00317 -0.00122 2.68825 A1 1.55746 0.00005 -0.00172 0.00289 0.00117 1.55863 A2 1.86657 -0.00006 -0.00008 -0.00010 -0.00018 1.86640 A3 2.09034 0.00069 -0.00056 0.00254 0.00199 2.09232 A4 1.91176 -0.00014 -0.00096 0.00114 0.00019 1.91195 A5 2.26956 -0.00056 0.00094 -0.00292 -0.00198 2.26759 A6 1.95224 -0.00040 0.00122 -0.00283 -0.00161 1.95063 A7 1.78304 -0.00082 -0.00303 0.00302 -0.00001 1.78303 A8 1.78999 -0.00152 -0.00399 0.00282 -0.00117 1.78883 A9 1.86969 -0.00149 -0.00322 -0.00026 -0.00349 1.86620 A10 1.90034 0.00067 -0.00092 0.00249 0.00157 1.90191 A11 1.93008 0.00088 0.00257 0.00107 0.00364 1.93372 A12 1.92113 0.00041 0.00087 -0.00165 -0.00078 1.92036 A13 1.91047 0.00134 0.00056 0.00480 0.00536 1.91582 A14 1.93117 -0.00179 0.00004 -0.00626 -0.00621 1.92496 A15 1.93806 0.00013 -0.00212 0.00373 0.00161 1.93967 A16 1.95930 -0.00032 -0.00240 0.00212 -0.00027 1.95903 A17 1.84780 0.00022 0.00128 0.00020 0.00147 1.84928 A18 1.93019 0.00003 -0.00147 0.00160 0.00015 1.93034 A19 1.90641 -0.00001 0.00425 -0.00600 -0.00175 1.90466 A20 1.87869 -0.00004 0.00089 -0.00223 -0.00134 1.87735 A21 1.93409 0.00003 0.00048 -0.00099 -0.00052 1.93357 A22 1.89819 0.00026 0.00246 -0.00079 0.00167 1.89986 A23 1.87796 -0.00026 -0.00052 -0.00257 -0.00310 1.87486 A24 1.89610 0.00013 -0.00265 0.00677 0.00411 1.90021 A25 1.95780 -0.00026 -0.00060 -0.00198 -0.00258 1.95521 A26 1.89864 0.00012 0.00098 -0.00051 0.00048 1.89912 A27 2.14232 -0.00090 0.00125 -0.00427 -0.00305 2.13927 A28 2.11141 0.00104 -0.00102 0.00406 0.00302 2.11443 A29 2.02945 -0.00014 -0.00023 0.00017 -0.00007 2.02938 A30 1.92429 0.00035 -0.00327 0.00682 0.00356 1.92784 A31 1.93291 0.00002 0.00013 -0.00018 -0.00005 1.93286 A32 1.92715 -0.00001 0.00106 -0.00184 -0.00078 1.92637 A33 1.89560 -0.00018 0.00077 -0.00185 -0.00108 1.89452 A34 1.89260 -0.00017 0.00034 -0.00112 -0.00077 1.89182 A35 1.89029 -0.00004 0.00103 -0.00202 -0.00098 1.88931 A36 1.98582 0.00021 0.00054 -0.00035 0.00019 1.98602 A37 2.11161 -0.00031 0.00044 -0.00151 -0.00107 2.11054 A38 2.18574 0.00010 -0.00103 0.00190 0.00088 2.18663 A39 2.07729 0.00003 0.00030 -0.00051 -0.00022 2.07707 A40 2.04505 -0.00004 -0.00036 0.00045 0.00008 2.04514 A41 2.16082 0.00001 0.00004 0.00001 0.00005 2.16087 A42 2.13356 -0.00004 -0.00014 0.00021 0.00007 2.13362 A43 2.05442 0.00054 -0.00232 0.00581 0.00349 2.05791 A44 2.09520 -0.00051 0.00245 -0.00602 -0.00357 2.09163 A45 2.00086 0.00009 -0.00061 0.00123 0.00062 2.00148 A46 2.08246 -0.00017 -0.00281 0.00431 0.00150 2.08396 A47 2.19987 0.00008 0.00343 -0.00555 -0.00212 2.19775 A48 2.04580 -0.00005 0.00080 -0.00150 -0.00070 2.04510 A49 2.11296 -0.00001 0.00045 -0.00079 -0.00034 2.11262 A50 2.12443 0.00006 -0.00125 0.00229 0.00104 2.12547 A51 2.06678 0.00002 0.00116 -0.00197 -0.00081 2.06597 A52 2.12291 -0.00011 0.00066 -0.00146 -0.00079 2.12212 A53 2.09349 0.00009 -0.00183 0.00343 0.00161 2.09510 A54 1.92876 0.00102 0.00314 -0.00270 0.00044 1.92920 A55 2.13635 -0.00025 -0.00087 0.00112 0.00024 2.13658 A56 2.21805 -0.00077 -0.00226 0.00152 -0.00074 2.21730 A57 1.92837 0.00005 0.00056 -0.00094 -0.00038 1.92799 A58 2.10525 -0.00015 0.00054 -0.00138 -0.00084 2.10441 A59 2.24955 0.00011 -0.00110 0.00233 0.00122 2.25077 A60 2.06888 -0.00013 0.00052 -0.00111 -0.00059 2.06829 A61 2.08435 -0.00008 0.00112 -0.00200 -0.00089 2.08346 A62 2.12995 0.00021 -0.00163 0.00311 0.00147 2.13142 A63 2.12021 0.00030 0.00284 -0.00401 -0.00118 2.11904 A64 2.09224 -0.00015 -0.00255 0.00393 0.00138 2.09362 A65 2.07074 -0.00015 -0.00029 0.00008 -0.00020 2.07053 A66 2.01106 0.00145 0.00476 -0.00426 0.00049 2.01155 A67 2.11738 -0.00067 -0.00180 0.00135 -0.00045 2.11693 A68 2.15471 -0.00078 -0.00296 0.00292 -0.00004 2.15466 A69 2.11117 0.00008 0.00030 -0.00031 -0.00001 2.11116 A70 2.09712 0.00002 -0.00116 0.00208 0.00091 2.09803 A71 2.07489 -0.00010 0.00086 -0.00176 -0.00090 2.07399 A72 2.11054 0.00015 -0.00104 0.00209 0.00105 2.11159 A73 2.07263 0.00002 -0.00259 0.00448 0.00189 2.07452 A74 2.10002 -0.00016 0.00363 -0.00656 -0.00294 2.09708 A75 2.09226 0.00003 0.00130 -0.00208 -0.00078 2.09148 A76 2.10045 -0.00003 0.00156 -0.00270 -0.00114 2.09931 A77 2.09047 0.00000 -0.00286 0.00478 0.00193 2.09240 A78 2.09255 0.00002 0.00255 -0.00423 -0.00167 2.09088 A79 2.10107 -0.00003 0.00034 -0.00066 -0.00032 2.10075 A80 2.08956 0.00001 -0.00289 0.00489 0.00199 2.09155 A81 2.08911 -0.00012 -0.00283 0.00445 0.00162 2.09073 A82 2.09630 0.00015 0.00087 -0.00111 -0.00024 2.09606 A83 2.09777 -0.00003 0.00196 -0.00333 -0.00138 2.09639 A84 3.14371 -0.00015 -0.00164 -0.00234 -0.00398 3.13973 A85 3.14276 -0.00005 -0.00062 -0.00064 -0.00126 3.14150 D1 0.00634 0.00003 0.00056 0.00032 0.00088 0.00722 D2 -3.13140 -0.00000 0.00562 -0.00944 -0.00382 -3.13522 D3 -0.00580 -0.00004 -0.00072 -0.00021 -0.00093 -0.00673 D4 -3.14056 -0.00005 -0.00036 -0.00104 -0.00140 3.14123 D5 -2.87629 0.00068 0.01648 -0.01434 0.00215 -2.87414 D6 -0.79919 0.00069 0.01522 -0.01510 0.00012 -0.79908 D7 1.32615 -0.00055 0.01631 -0.02058 -0.00427 1.32188 D8 3.00680 0.00004 -0.00006 0.00287 0.00282 3.00962 D9 0.01184 0.00015 0.00341 -0.00167 0.00176 0.01360 D10 -1.04093 -0.00015 0.00501 -0.00639 -0.00138 -1.04231 D11 1.04218 0.00019 0.00358 0.00083 0.00441 1.04660 D12 3.09604 0.00033 0.00579 -0.00161 0.00417 3.10021 D13 1.91983 -0.00021 0.00050 -0.00025 0.00026 1.92008 D14 -2.28024 0.00013 -0.00092 0.00697 0.00605 -2.27419 D15 -0.22638 0.00027 0.00128 0.00453 0.00581 -0.22058 D16 -0.01802 -0.00021 -0.00392 0.00139 -0.00252 -0.02054 D17 3.13138 0.00006 -0.00447 0.00828 0.00382 3.13520 D18 -2.99319 -0.00023 0.00022 -0.00443 -0.00420 -2.99739 D19 0.15621 0.00004 -0.00033 0.00246 0.00214 0.15835 D20 -0.00494 -0.00001 -0.00023 -0.00032 -0.00055 -0.00549 D21 3.13261 0.00002 -0.00553 0.00991 0.00439 3.13700 D22 0.00032 -0.00002 -0.00036 0.00016 -0.00019 0.00012 D23 3.13987 0.00003 0.00150 -0.00140 0.00011 3.13998 D24 -0.00225 -0.00007 -0.00205 0.00156 -0.00048 -0.00273 D25 3.12976 -0.00004 -0.00186 0.00200 0.00014 3.12990 D26 0.01536 0.00014 0.00242 -0.00037 0.00205 0.01740 D27 -3.13450 -0.00014 0.00301 -0.00767 -0.00465 -3.13915 D28 -0.00807 -0.00004 -0.00016 -0.00079 -0.00095 -0.00902 D29 -3.13985 -0.00007 -0.00035 -0.00122 -0.00158 -3.14143 D30 -0.96910 -0.00001 0.03155 -0.01889 0.01267 -0.95643 D31 1.20171 -0.00012 0.02626 -0.01238 0.01388 1.21559 D32 -3.03628 -0.00020 0.02684 -0.01382 0.01302 -3.02325 D33 -3.03272 -0.00017 0.03404 -0.02081 0.01323 -3.01949 D34 -0.86191 -0.00028 0.02875 -0.01430 0.01444 -0.84746 D35 1.18329 -0.00036 0.02932 -0.01574 0.01358 1.19687 D36 1.12425 0.00092 0.03306 -0.01509 0.01798 1.14223 D37 -2.98813 0.00082 0.02778 -0.00857 0.01920 -2.96893 D38 -0.94293 0.00073 0.02835 -0.01001 0.01834 -0.92459 D39 1.25342 0.00100 0.01851 0.01618 0.03470 1.28812 D40 -0.83096 0.00058 0.01686 0.01351 0.03037 -0.80058 D41 -2.93047 0.00051 0.01778 0.01087 0.02865 -2.90182 D42 -2.98513 -0.00017 0.01459 0.01638 0.03096 -2.95417 D43 1.21368 -0.00059 0.01294 0.01370 0.02664 1.24032 D44 -0.88583 -0.00066 0.01385 0.01106 0.02491 -0.86092 D45 -0.87126 0.00061 0.01589 0.01721 0.03310 -0.83816 D46 -2.95563 0.00019 0.01424 0.01454 0.02877 -2.92686 D47 1.22804 0.00012 0.01515 0.01189 0.02705 1.25509 D48 -3.09303 0.00040 0.03066 0.02657 0.05724 -3.03579 D49 0.04389 0.00011 0.03119 0.01419 0.04539 0.08928 D50 1.13423 0.00088 0.03272 0.02332 0.05603 1.19026 D51 -2.01204 0.00059 0.03325 0.01095 0.04418 -1.96786 D52 -0.98595 0.00063 0.03124 0.02626 0.05750 -0.92845 D53 2.15096 0.00035 0.03177 0.01388 0.04566 2.19662 D54 1.12859 -0.00026 -0.00516 0.00036 -0.00480 1.12380 D55 -0.96987 -0.00028 -0.00407 -0.00166 -0.00574 -0.97561 D56 -3.06357 -0.00024 -0.00614 0.00217 -0.00397 -3.06755 D57 -1.05862 0.00004 0.00056 -0.00630 -0.00574 -1.06436 D58 3.12610 0.00002 0.00164 -0.00833 -0.00668 3.11942 D59 1.03240 0.00006 -0.00043 -0.00449 -0.00492 1.02748 D60 -3.12315 0.00008 -0.00227 -0.00085 -0.00312 -3.12627 D61 1.06157 0.00006 -0.00119 -0.00287 -0.00406 1.05750 D62 -1.03213 0.00009 -0.00326 0.00096 -0.00230 -1.03443 D63 1.79168 0.00001 0.00053 -0.00211 -0.00158 1.79010 D64 -1.34559 -0.00002 0.00618 -0.01304 -0.00685 -1.35244 D65 -2.31634 -0.00003 -0.00510 0.00554 0.00044 -2.31590 D66 0.82957 -0.00007 0.00055 -0.00538 -0.00483 0.82474 D67 -0.23498 -0.00005 -0.00024 -0.00217 -0.00241 -0.23739 D68 2.91093 -0.00009 0.00541 -0.01309 -0.00768 2.90325 D69 -0.00159 0.00029 0.00286 0.00036 0.00323 0.00164 D70 3.13169 -0.00009 0.00081 -0.00585 -0.00501 3.12668 D71 -3.13871 0.00056 0.00236 0.01218 0.01453 -3.12418 D72 -0.00543 0.00018 0.00031 0.00598 0.00629 0.00086 D73 -3.13477 0.00009 -0.00099 0.00587 0.00489 -3.12988 D74 0.00959 0.00030 0.00187 0.00702 0.00892 0.01851 D75 0.00243 -0.00018 -0.00049 -0.00575 -0.00625 -0.00381 D76 -3.13639 0.00003 0.00237 -0.00460 -0.00222 -3.13861 D77 3.13843 -0.00044 -0.00228 -0.00807 -0.01034 3.12809 D78 -0.00210 -0.00035 -0.00145 -0.00685 -0.00830 -0.01040 D79 0.00500 -0.00006 -0.00027 -0.00197 -0.00223 0.00277 D80 -3.13553 0.00003 0.00056 -0.00075 -0.00019 -3.13571 D81 0.00071 0.00007 0.00064 0.00165 0.00229 0.00299 D82 3.14144 0.00011 0.00052 0.00261 0.00312 -3.13863 D83 3.13947 -0.00014 -0.00231 0.00049 -0.00180 3.13767 D84 -0.00299 -0.00010 -0.00243 0.00144 -0.00097 -0.00395 D85 0.00447 0.00004 0.00078 0.00007 0.00085 0.00532 D86 3.13851 0.00005 0.00039 0.00096 0.00135 3.13986 D87 -3.13493 -0.00001 -0.00122 0.00174 0.00052 -3.13441 D88 -0.00089 0.00000 -0.00161 0.00263 0.00103 0.00014 D89 -3.08814 -0.00010 0.00182 -0.00724 -0.00542 -3.09356 D90 0.05246 -0.00009 0.00281 -0.00835 -0.00554 0.04691 D91 0.05117 -0.00005 0.00390 -0.00898 -0.00508 0.04609 D92 -3.09142 -0.00003 0.00490 -0.01010 -0.00520 -3.09663 D93 -3.14150 -0.00002 -0.00072 0.00092 0.00019 -3.14131 D94 -0.00150 -0.00006 0.00041 -0.00259 -0.00218 -0.00368 D95 -0.00098 -0.00011 -0.00156 -0.00031 -0.00187 -0.00285 D96 3.13903 -0.00015 -0.00043 -0.00382 -0.00425 3.13478 D97 3.13878 0.00001 0.00055 -0.00080 -0.00025 3.13852 D98 -0.00121 0.00005 -0.00059 0.00274 0.00215 0.00093 D99 -0.00197 -0.00003 0.00067 -0.00174 -0.00107 -0.00304 D100 3.14122 0.00001 -0.00048 0.00180 0.00133 -3.14063 D101 -3.14099 0.00002 0.00070 -0.00068 0.00002 -3.14097 D102 0.00504 0.00000 0.00123 -0.00194 -0.00071 0.00433 D103 0.00159 -0.00000 -0.00028 0.00042 0.00014 0.00173 D104 -3.13557 -0.00001 0.00024 -0.00083 -0.00059 -3.13616 D105 -3.14144 -0.00002 -0.00086 0.00088 0.00001 -3.14142 D106 0.00071 -0.00001 0.00015 -0.00067 -0.00052 0.00019 D107 -0.00081 -0.00000 0.00010 -0.00021 -0.00011 -0.00092 D108 3.14133 0.00000 0.00112 -0.00176 -0.00064 3.14069 D109 -0.00132 0.00000 0.00026 -0.00032 -0.00006 -0.00138 D110 -3.14046 -0.00000 0.00017 -0.00041 -0.00024 -3.14070 D111 3.13589 0.00002 -0.00026 0.00093 0.00067 3.13656 D112 -0.00325 0.00001 -0.00035 0.00084 0.00049 -0.00276 D113 -0.00022 0.00000 0.00010 -0.00010 -0.00001 -0.00023 D114 3.14159 0.00001 0.00037 -0.00043 -0.00007 3.14152 D115 3.14081 -0.00000 -0.00095 0.00148 0.00053 3.14135 D116 -0.00056 0.00000 -0.00068 0.00115 0.00047 -0.00009 D117 0.00025 -0.00000 -0.00006 -0.00000 -0.00006 0.00020 D118 -3.14000 -0.00001 -0.00037 0.00038 0.00001 -3.13999 D119 3.13941 0.00000 0.00003 0.00008 0.00012 3.13953 D120 -0.00084 0.00000 -0.00028 0.00047 0.00019 -0.00065 D121 0.00051 0.00000 -0.00012 0.00021 0.00009 0.00060 D122 3.14076 0.00001 0.00019 -0.00017 0.00002 3.14078 D123 -3.14130 -0.00000 -0.00039 0.00054 0.00015 -3.14115 D124 -0.00105 0.00000 -0.00007 0.00016 0.00008 -0.00097 Item Value Threshold Converged? Maximum Force 0.001792 0.000002 NO RMS Force 0.000383 0.000001 NO Maximum Displacement 0.280059 0.000006 NO RMS Displacement 0.049602 0.000004 NO Predicted change in Energy=-1.751639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770114 -1.446829 2.591932 2 9 0 -3.565493 -0.988528 1.730763 3 9 0 -6.950467 -0.999284 -1.511791 4 8 0 -0.807257 0.393604 -1.205855 5 7 0 -2.270660 1.996897 0.854526 6 7 0 1.604606 -1.016987 0.195492 7 7 0 -2.051479 2.793705 -0.227903 8 7 0 -3.955958 3.403919 0.839008 9 7 0 8.804577 0.591890 -1.722781 10 6 0 -1.522654 -0.144073 -0.113012 11 6 0 -0.839396 -1.496975 0.255570 12 6 0 -1.431995 0.836816 1.078562 13 6 0 -2.985475 -0.388613 -0.488871 14 6 0 -0.761159 -2.421391 -0.955151 15 6 0 0.521505 -1.300624 0.859231 16 6 0 -3.941227 -0.798934 0.440758 17 6 0 -3.438908 -0.189985 -1.795616 18 6 0 2.696517 -0.892186 1.028131 19 6 0 -5.274627 -1.011216 0.132555 20 6 0 -4.766106 -0.392108 -2.159452 21 6 0 -3.412251 2.367278 1.462299 22 6 0 2.426369 -1.088606 2.363435 23 6 0 -5.662117 -0.801366 -1.183121 24 6 0 4.005644 -0.575958 0.454139 25 6 0 -3.091787 3.617271 -0.184134 26 6 0 5.156580 -0.495345 1.255887 27 6 0 4.129522 -0.347011 -0.926538 28 6 0 6.388733 -0.195163 0.703826 29 6 0 5.356747 -0.046705 -1.491733 30 6 0 6.498758 0.032114 -0.678815 31 6 0 7.763609 0.339323 -1.252790 32 1 0 -1.475907 -1.957704 1.018310 33 1 0 -0.394788 1.166254 1.187505 34 1 0 -1.754640 0.376211 2.012896 35 1 0 -0.118375 -1.989493 -1.723819 36 1 0 -1.753615 -2.583873 -1.382898 37 1 0 -0.349973 -3.391186 -0.667071 38 1 0 -1.063954 1.330344 -1.279791 39 1 0 -2.717212 0.126589 -2.540804 40 1 0 -5.980171 -1.324778 0.891756 41 1 0 -5.105696 -0.237413 -3.177010 42 1 0 -3.788000 1.867228 2.344233 43 1 0 3.101513 -1.048186 3.206513 44 1 0 -3.218064 4.401850 -0.917109 45 1 0 5.091098 -0.672472 2.324533 46 1 0 3.243904 -0.409114 -1.548832 47 1 0 7.270338 -0.136557 1.333016 48 1 0 5.440878 0.128191 -2.559198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444000 0.000000 3 F 8.754896 4.687464 0.000000 4 O 4.505383 4.259328 6.306565 0.000000 5 N 4.911633 3.370037 6.039632 2.992869 0.000000 6 N 2.573726 5.393310 8.723784 3.125800 4.953333 7 N 5.821940 4.520387 6.327339 2.874885 1.361835 8 N 6.995588 4.499031 5.820785 4.812253 2.195491 9 N 9.344823 12.939989 15.836596 9.627767 11.457636 10 C 3.777655 2.878507 5.670020 1.412513 2.465643 11 C 2.837538 3.141069 6.380944 2.389787 3.822879 12 C 3.514912 2.882544 6.366689 2.409418 1.448910 13 C 4.971480 2.371306 4.140102 2.422925 2.829547 14 C 3.984515 4.139024 6.374933 2.826513 5.007474 15 C 1.756541 4.190528 7.844929 2.983387 4.320863 16 C 5.219583 1.356921 3.592786 3.735672 3.283089 17 C 6.208551 3.617879 3.614771 2.759344 3.629120 18 C 2.542465 6.302043 9.976321 4.349757 5.748895 19 C 6.540427 2.340069 2.347862 4.870549 4.312054 20 C 7.371419 4.114725 2.357872 4.147188 4.584611 21 C 5.771972 3.370013 5.718209 4.219055 1.345289 22 C 1.709888 6.026002 10.146449 5.039159 5.818868 23 C 7.486070 3.594661 1.344262 4.999813 4.846057 24 C 3.974573 7.689089 11.139141 5.182629 6.794989 25 C 6.947369 5.010451 6.161547 4.081056 2.092529 26 C 4.683100 8.748903 12.429585 6.512892 7.844505 27 C 4.987470 8.166152 11.114591 4.999832 7.044744 28 C 6.058093 10.038458 13.545842 7.468320 8.933808 29 C 6.298719 9.532989 12.344040 6.186319 8.237631 30 C 6.760357 10.398891 13.514411 7.333915 9.116699 31 C 8.178093 11.790392 14.777110 8.571167 10.386283 32 H 2.789603 2.411071 6.106619 3.304943 4.036995 33 H 3.187101 3.871897 7.413007 2.548586 2.078398 34 H 3.167513 2.285016 6.427443 3.355323 2.057844 35 H 4.439550 4.981836 6.906732 2.534166 5.212629 36 H 4.843692 3.939913 5.434594 3.129266 5.124145 37 H 3.956794 4.675675 7.071157 3.850198 5.919099 38 H 5.105559 4.549539 6.334985 0.974085 2.540815 39 H 6.401724 4.495482 4.499656 2.345488 3.902016 40 H 6.962172 2.578308 2.612366 5.840534 4.979497 41 H 8.322770 5.198330 2.599343 4.770766 5.411363 42 H 5.640986 2.929368 5.752131 4.864105 2.130343 43 H 2.443778 6.828643 11.104372 6.068462 6.607921 44 H 7.901011 6.015655 6.592171 4.686299 3.133698 45 H 4.397958 8.682685 12.642131 6.956346 7.967555 46 H 4.933804 7.580195 10.211507 4.144140 6.478845 47 H 6.749414 10.876547 14.528197 8.483777 9.788320 48 H 7.129577 10.038204 12.486541 6.398530 8.637904 6 7 8 9 10 6 N 0.000000 7 N 5.297886 0.000000 8 N 7.132910 2.266650 0.000000 9 N 7.622850 11.177505 13.315462 0.000000 10 C 3.261427 2.987205 4.406309 10.477820 0.000000 11 C 2.491414 4.484732 5.837133 10.063968 1.559820 12 C 3.665698 2.433110 3.608019 10.615786 1.546030 13 C 4.683167 3.326801 4.133812 11.894926 1.530005 14 C 2.982142 5.421351 6.881860 10.058450 2.544652 15 C 1.301579 4.956373 6.494676 8.880185 2.541939 16 C 5.555535 4.114038 4.221706 13.002723 2.566125 17 C 5.485023 3.644872 4.486060 12.268642 2.550548 18 C 1.378816 6.140593 7.921346 6.861370 4.434330 19 C 6.879523 4.999603 4.661693 14.291123 3.858697 20 C 6.820719 4.609716 4.904786 13.613316 3.843100 21 C 6.182791 2.211407 1.326172 12.749417 3.515546 22 C 2.319570 6.468269 7.952407 7.759044 4.756020 23 C 7.399482 5.183983 4.968340 14.543646 4.325774 24 C 2.454870 6.964808 8.909245 5.397463 5.574071 25 C 6.608825 1.327561 1.356146 12.371089 4.076143 26 C 3.743404 8.060745 9.920505 4.833469 6.827111 27 C 2.843065 6.968283 9.086343 4.834427 5.714027 28 C 4.880745 9.002146 10.953735 3.513428 7.953608 29 C 4.226906 8.034115 10.201257 3.514075 7.016873 30 C 5.081117 8.996459 11.089362 2.592299 8.043272 31 C 6.470736 10.169088 12.292910 1.169742 9.368428 32 H 3.324385 4.945727 5.910145 10.940857 2.138068 33 H 3.122212 2.719669 4.220252 9.665815 2.163419 34 H 4.065524 3.309618 3.923115 11.202627 2.200908 35 H 2.756481 5.371559 7.098171 9.288844 2.823522 36 H 4.027915 5.508274 6.755801 11.030703 2.760178 37 H 3.193934 6.429686 7.838677 10.039184 3.496556 38 H 3.848069 2.055018 4.141584 9.906031 1.935377 39 H 5.241488 3.592523 4.868113 11.560160 2.719265 40 H 7.622884 5.800876 5.144006 15.135990 4.719437 41 H 7.550473 5.216622 5.541624 14.010647 4.715398 42 H 6.481973 3.238788 2.157621 13.294363 3.900663 43 H 3.362730 7.287570 8.673766 7.714449 5.763644 44 H 7.338925 2.102869 2.150419 12.637595 4.917967 45 H 4.099650 8.339408 10.033593 5.636425 7.068419 46 H 2.469712 6.328032 8.489937 5.652730 4.985169 47 H 5.845480 9.895412 11.781712 3.496058 8.911103 48 H 4.859705 8.287058 10.515643 3.497010 7.385712 11 12 13 14 15 11 C 0.000000 12 C 2.544615 0.000000 13 C 2.527511 2.524247 0.000000 14 C 1.525290 3.898964 3.049129 0.000000 15 C 1.501670 2.903949 3.866271 2.488639 0.000000 16 C 3.184793 3.062469 1.395003 3.833244 4.510298 17 C 3.559923 3.652797 1.397369 3.585512 4.895570 18 C 3.669510 4.476226 5.902535 4.269356 2.219465 19 C 4.463448 4.367605 2.452350 4.852123 5.848672 20 C 4.740476 4.807420 2.441618 4.648434 6.156028 21 C 4.796689 2.531992 3.403548 5.983620 5.412175 22 C 3.908336 4.499458 6.157411 4.790581 2.436410 23 C 5.080585 5.068805 2.795847 5.166802 6.531282 24 C 4.935799 5.652764 7.056920 5.302276 3.581685 25 C 5.605543 3.475665 4.018865 6.518569 6.191138 26 C 6.160814 6.724241 8.327583 6.604391 4.721201 27 C 5.235450 6.029290 7.128567 5.312497 4.137165 28 C 7.358091 7.897416 9.451758 7.670022 5.972483 29 C 6.599131 7.312594 8.409239 6.584514 5.520770 30 C 7.553787 8.162889 9.495461 7.668275 6.314217 31 C 8.925180 9.499570 10.800754 8.965590 7.719983 32 H 1.095076 2.795514 2.648101 2.149516 2.108723 33 H 2.856391 1.093707 3.455359 4.194806 2.651952 34 H 2.726663 1.090521 2.891150 4.197961 3.053450 35 H 2.163430 4.191296 3.508301 1.091127 2.748842 36 H 2.168346 4.226505 2.671317 1.092858 3.442389 37 H 2.163062 4.700426 3.999133 1.092046 2.731212 38 H 3.225134 2.437386 2.696779 3.777908 3.743139 39 H 3.739232 3.905895 2.132564 3.582268 4.907796 40 H 5.182852 5.039176 3.427935 5.643732 6.501802 41 H 5.618755 5.723629 3.426994 5.346159 7.006214 42 H 4.937068 2.866083 3.709359 6.199996 5.550887 43 H 4.943707 5.351084 7.151386 5.841692 3.497128 44 H 6.467563 4.458948 4.815187 7.252203 7.046841 45 H 6.334917 6.810370 8.557269 6.932817 4.839718 46 H 4.594850 5.506321 6.318948 4.521310 3.742328 47 H 8.293335 8.760296 10.419429 8.658008 6.864858 48 H 7.071487 7.808446 8.692340 6.894824 6.158523 16 17 18 19 20 16 C 0.000000 17 C 2.371606 0.000000 18 C 6.664334 6.790440 0.000000 19 C 1.384922 2.786060 8.022179 0.000000 20 C 2.758084 1.390929 8.130283 2.428000 0.000000 21 C 3.368718 4.141777 6.937554 4.080549 4.750180 22 C 6.657844 7.246152 1.376444 8.017990 8.524865 23 C 2.366105 2.385706 8.646655 1.387512 1.386921 24 C 7.950010 7.786638 1.463995 9.296036 9.154685 25 C 4.540364 4.148803 7.437020 5.127180 4.772876 26 C 9.139294 9.126190 2.502252 10.504194 10.494518 27 C 8.198214 7.619783 2.484241 9.486878 8.980774 28 C 10.350933 10.140501 3.771402 11.705821 11.518141 29 C 9.526420 8.802069 3.760502 10.797903 10.150729 30 C 10.532681 10.002689 4.269079 11.847340 11.369671 31 C 11.881369 11.228144 5.691629 13.180999 12.583751 32 H 2.784622 3.859584 4.306338 4.013811 4.834737 33 H 4.122720 4.472702 3.717357 5.446753 5.721803 34 H 2.938324 4.202630 4.731954 4.225038 5.202666 35 H 4.551596 3.777476 4.086678 5.566874 4.933844 36 H 3.361157 2.956561 5.336529 4.143353 3.805519 37 H 4.565540 4.589425 4.289500 5.527737 5.542914 38 H 3.971501 2.866685 4.940373 5.020696 4.176910 39 H 3.353285 1.084605 6.563815 3.870635 2.147659 40 H 2.153417 3.868816 8.688536 1.082820 3.413751 41 H 3.841814 2.165335 8.887433 3.403017 1.083824 42 H 3.279499 4.635983 7.169062 3.922629 5.132686 43 H 7.570450 8.278582 2.221194 8.922461 9.545860 44 H 5.423552 4.680330 8.172702 5.884940 5.188629 45 H 9.227540 9.485222 2.731840 10.600367 10.832784 46 H 7.465691 6.690957 2.678383 8.703733 8.033269 47 H 11.266501 11.157022 4.645833 12.632588 12.535494 48 H 9.893594 8.918234 4.630510 11.107017 10.228051 21 22 23 24 25 21 C 0.000000 22 C 6.844317 0.000000 23 C 4.701111 8.836526 0.000000 24 C 8.043891 2.530282 9.808009 0.000000 25 C 2.091870 7.686706 5.208543 8.268258 0.000000 26 C 9.036708 3.005441 11.094441 1.404974 9.328603 27 C 8.363746 3.778176 9.805532 1.405003 8.271276 28 C 10.158773 4.387809 12.212741 2.426203 10.256870 29 C 9.562894 4.953281 11.048987 2.427345 9.301197 30 C 10.405069 5.205348 12.199832 2.805166 10.250689 31 C 11.678363 6.603196 13.474277 4.227724 11.389758 32 H 4.759414 4.218110 4.869063 5.681101 5.927672 33 H 3.259302 3.798176 6.102143 4.789252 3.893929 34 H 2.648619 4.444030 5.183588 6.042947 4.137557 35 H 6.323166 4.898262 5.695356 4.873307 6.530514 36 H 5.946438 5.808882 4.300423 6.369890 6.456155 37 H 6.860879 4.711043 5.932314 5.306036 7.541170 38 H 3.756167 5.595246 5.069185 5.686943 3.246938 39 H 4.639892 7.210042 3.372961 7.393244 4.228364 40 H 4.533322 8.537655 2.163384 10.023410 5.824444 41 H 5.583489 9.388986 2.145516 9.814090 5.279367 42 H 1.081224 6.881549 4.803742 8.383465 3.152777 43 H 7.558889 1.080848 9.804643 2.935305 8.462857 44 H 3.136682 8.530341 5.754790 8.879237 1.081093 45 H 9.071410 2.697306 11.311582 2.164694 9.573658 46 H 7.815348 4.054123 8.922153 2.149414 7.629886 47 H 10.972858 5.043034 13.191713 3.409358 11.125044 48 H 9.978169 5.899168 11.226494 3.411147 9.519506 26 27 28 29 30 26 C 0.000000 27 C 2.416574 0.000000 28 C 1.383142 2.790193 0.000000 29 C 2.791193 1.384092 2.430538 0.000000 30 C 2.413032 2.412133 1.405509 1.404008 0.000000 31 C 3.713049 3.712693 2.450368 2.449306 1.422559 32 H 6.795942 6.147975 8.065854 7.525781 8.392550 33 H 5.795109 5.218097 6.935673 6.459856 7.231211 34 H 7.006971 6.617150 8.267687 7.939339 8.688054 35 H 6.239895 4.623639 7.173251 5.814228 6.997527 36 H 7.686087 6.310556 8.738317 7.550252 8.685666 37 H 6.511973 5.422195 7.583144 6.665753 7.656647 38 H 6.961167 5.469049 7.861580 6.570128 7.696830 39 H 8.763463 7.050384 9.672093 8.143672 9.402662 40 H 11.173531 10.318339 12.421801 11.655050 12.650357 41 H 11.181744 9.506097 12.131964 10.599020 11.873372 42 H 9.315136 8.848048 10.512387 10.099711 10.877677 43 H 2.886846 4.316313 4.218638 5.306841 5.272959 44 H 9.941786 8.748645 10.772674 9.677149 10.656830 45 H 1.085204 3.405880 2.130346 3.876344 3.390877 46 H 3.395912 1.084170 3.874299 2.144459 3.397895 47 H 2.145378 3.874868 1.084685 3.413079 2.161307 48 H 3.876145 2.147336 3.413255 1.084965 2.159672 31 32 33 34 35 31 C 0.000000 32 H 9.787895 0.000000 33 H 8.555601 3.310069 0.000000 34 H 10.062958 2.552264 1.776129 0.000000 35 H 8.232310 3.059931 4.302436 4.715608 0.000000 36 H 9.956885 2.497001 4.745191 4.504832 1.772999 37 H 8.949301 2.482560 4.920541 4.832038 1.770620 38 H 8.883058 4.032646 2.561691 3.497028 3.480316 39 H 10.561811 4.307251 4.513851 4.661013 3.449525 40 H 14.009276 4.550276 6.122843 4.690995 6.453196 41 H 13.025139 5.808225 6.573577 6.208158 5.482236 42 H 12.194783 4.661969 3.652844 2.543122 6.699962 43 H 6.598917 5.154437 4.604809 5.199601 5.963381 44 H 11.713836 6.872037 4.782193 5.189635 7.148994 45 H 4.578568 6.817888 5.896499 6.932603 6.727727 46 H 4.590810 5.591509 4.817615 6.187737 3.719293 47 H 2.675102 8.939374 7.776416 9.065064 8.207965 48 H 2.673267 8.061727 7.012158 8.528835 6.007307 36 37 38 39 40 36 H 0.000000 37 H 1.770415 0.000000 38 H 3.975847 4.814357 0.000000 39 H 3.100947 4.635669 2.402591 0.000000 40 H 4.962172 6.196702 5.994538 4.953366 0.000000 41 H 4.467791 6.234017 4.732122 2.498421 4.301386 42 H 6.151628 6.966986 4.565328 5.295281 4.135723 43 H 6.855166 5.692720 6.567758 8.262525 9.376118 44 H 7.152755 8.307819 3.769069 4.600554 6.610256 45 H 8.015522 6.778374 7.408582 9.234702 11.182637 46 H 5.452734 4.752495 4.653572 6.066786 9.585326 47 H 9.736389 8.524207 8.856578 10.715731 13.310994 48 H 7.778156 7.035632 6.737573 8.158111 12.019175 41 42 43 44 45 41 H 0.000000 42 H 6.053920 0.000000 43 H 10.429045 7.530508 0.000000 44 H 5.494821 4.169591 9.308287 0.000000 45 H 11.594432 9.235196 2.208506 10.261538 0.000000 46 H 8.508599 8.353763 4.800208 8.080933 4.299354 47 H 13.172574 11.283818 4.660489 11.647608 2.453446 48 H 10.570978 10.594342 6.332450 9.794789 4.961274 46 47 48 46 H 0.000000 47 H 4.958982 0.000000 48 H 2.477141 4.308868 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): 0.2945448 0.0604304 0.0592737 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 3101.0642407140 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.004066 0.008720 0.005450 Rot= 1.000000 -0.000375 -0.000088 0.000548 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 4.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2288 1757. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1279 576. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29013590 A.U. after 11 cycles NFock= 11 Conv=0.61D-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 -0.000371284 -0.000001887 -0.000134214 2 9 -0.000152237 -0.000698272 0.000083270 3 9 0.000014815 -0.000059402 0.000032609 4 8 -0.000056935 0.000118995 0.000225561 5 7 0.000454489 0.001011602 -0.000599612 6 7 0.000378194 0.000097230 0.000152861 7 7 0.001163807 -0.001178729 -0.000591960 8 7 -0.000821697 0.000192135 0.000494032 9 7 -0.000436300 -0.000106581 0.000084042 10 6 -0.000278091 -0.000179553 0.000396396 11 6 0.000013633 0.000695494 -0.000861199 12 6 0.000416412 0.000261915 -0.000066337 13 6 0.000005489 0.000243078 -0.000611202 14 6 0.000114172 0.000255631 0.000078071 15 6 0.000372736 0.000047773 0.000350357 16 6 0.000055926 -0.000034230 -0.000183656 17 6 0.000444499 -0.000367833 0.000504365 18 6 -0.000260723 0.000045270 -0.000556915 19 6 -0.000192748 0.000002633 -0.000244864 20 6 -0.000231349 -0.000089863 0.000179877 21 6 -0.000047308 0.001337347 -0.001097522 22 6 -0.000107423 -0.000098665 0.000122057 23 6 0.000051957 0.000130486 -0.000044857 24 6 -0.000006608 0.000018661 -0.000400775 25 6 -0.000092012 -0.001480965 0.001793624 26 6 -0.000297274 0.000091563 -0.000495084 27 6 -0.000375225 -0.000259184 0.000841353 28 6 -0.000246750 0.000031627 -0.000603406 29 6 0.000330427 -0.000033242 0.000610904 30 6 -0.000032189 -0.000038353 0.000078436 31 6 0.001029033 0.000255533 -0.000181836 32 1 -0.000521687 -0.000130671 0.000399206 33 1 0.000096234 -0.000044259 -0.000156785 34 1 0.000202974 0.000192977 -0.000067522 35 1 -0.000020225 0.000057963 0.000053315 36 1 -0.000093159 0.000029869 0.000011789 37 1 0.000097957 -0.000057062 -0.000018207 38 1 -0.000314601 -0.000369284 0.000203012 39 1 0.000218874 0.000075713 0.000005442 40 1 0.000007909 0.000024970 -0.000059612 41 1 0.000013635 0.000010628 0.000118460 42 1 -0.000264839 0.000068137 -0.000054349 43 1 -0.000082988 0.000007127 -0.000057147 44 1 -0.000043529 -0.000071070 0.000151069 45 1 -0.000053040 -0.000019932 0.000136106 46 1 -0.000328125 -0.000043507 0.000051697 47 1 0.000121289 0.000044936 -0.000162189 48 1 0.000123887 0.000013248 0.000091336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793624 RMS 0.000405842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563532 RMS 0.000379670 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= -5.77D-05 DEPred=-1.75D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.66D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00243 0.00262 0.00437 0.00710 0.00756 Eigenvalues --- 0.01056 0.01194 0.01261 0.01439 0.01593 Eigenvalues --- 0.01672 0.01707 0.01758 0.01771 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 0.02421 Eigenvalues --- 0.02468 0.02521 0.02552 0.03814 0.04610 Eigenvalues --- 0.04875 0.05280 0.05370 0.05640 0.05677 Eigenvalues --- 0.05836 0.06450 0.07027 0.09220 0.12551 Eigenvalues --- 0.13879 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 0.16147 0.16878 Eigenvalues --- 0.16951 0.18277 0.19555 0.21502 0.22035 Eigenvalues --- 0.22268 0.22554 0.23307 0.23629 0.23852 Eigenvalues --- 0.23897 0.24445 0.24648 0.24766 0.24849 Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26246 0.26804 0.28404 0.28671 0.29474 Eigenvalues --- 0.29800 0.30687 0.32465 0.33090 0.34233 Eigenvalues --- 0.34321 0.34448 0.34553 0.34715 0.34868 Eigenvalues --- 0.35201 0.35357 0.35378 0.35416 0.35471 Eigenvalues --- 0.35567 0.35665 0.35760 0.35896 0.35933 Eigenvalues --- 0.36500 0.38481 0.41403 0.41546 0.42225 Eigenvalues --- 0.42562 0.43001 0.43788 0.45017 0.45448 Eigenvalues --- 0.46674 0.46719 0.46878 0.47075 0.47278 Eigenvalues --- 0.47586 0.47987 0.48401 0.49185 0.50970 Eigenvalues --- 0.51882 0.52640 0.54585 0.55319 0.58688 Eigenvalues --- 0.60753 0.63969 1.21952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.67701859D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45725 0.38615 0.15660 Iteration 1 RMS(Cart)= 0.02427071 RMS(Int)= 0.00013200 Iteration 2 RMS(Cart)= 0.00023857 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31938 -0.00031 0.00176 -0.00263 -0.00087 3.31851 R2 3.23122 0.00016 0.00170 -0.00175 -0.00005 3.23117 R3 2.56421 0.00014 0.00157 -0.00177 -0.00020 2.56401 R4 2.54029 -0.00001 -0.00212 0.00251 0.00039 2.54068 R5 2.66926 -0.00061 -0.00201 0.00154 -0.00047 2.66879 R6 1.84075 -0.00029 -0.00013 -0.00002 -0.00015 1.84061 R7 2.57349 -0.00134 -0.00059 -0.00064 -0.00123 2.57226 R8 2.73804 -0.00031 -0.00120 0.00125 0.00005 2.73810 R9 2.54223 0.00061 0.00135 -0.00091 0.00044 2.54266 R10 2.45963 -0.00024 -0.00175 0.00187 0.00011 2.45974 R11 2.60558 -0.00079 -0.00112 0.00043 -0.00069 2.60489 R12 2.50873 0.00036 0.00041 -0.00010 0.00031 2.50904 R13 2.50610 -0.00123 -0.00204 0.00123 -0.00081 2.50529 R14 2.56274 -0.00036 -0.00083 0.00045 -0.00038 2.56236 R15 2.21049 -0.00044 -0.00052 0.00043 -0.00010 2.21040 R16 2.94763 -0.00116 0.00012 -0.00244 -0.00232 2.94531 R17 2.92157 0.00008 0.00031 -0.00061 -0.00030 2.92127 R18 2.89129 -0.00005 -0.00031 0.00038 0.00007 2.89136 R19 2.88238 -0.00027 -0.00033 -0.00001 -0.00034 2.88204 R20 2.83774 -0.00024 -0.00050 0.00010 -0.00040 2.83734 R21 2.06939 0.00064 0.00123 -0.00074 0.00048 2.06988 R22 2.06681 0.00006 0.00028 -0.00021 0.00006 2.06687 R23 2.06079 -0.00020 0.00016 -0.00023 -0.00007 2.06071 R24 2.63617 0.00036 -0.00053 0.00106 0.00053 2.63670 R25 2.64064 -0.00069 -0.00051 -0.00009 -0.00060 2.64005 R26 2.06193 -0.00003 -0.00035 0.00045 0.00010 2.06203 R27 2.06520 0.00007 0.00022 -0.00020 0.00002 2.06523 R28 2.06367 0.00008 0.00012 -0.00001 0.00011 2.06378 R29 2.61712 0.00021 -0.00013 0.00039 0.00026 2.61738 R30 2.62848 0.00012 -0.00030 0.00048 0.00018 2.62866 R31 2.04961 0.00016 0.00027 -0.00015 0.00012 2.04972 R32 2.60110 0.00029 0.00001 0.00032 0.00033 2.60143 R33 2.76655 -0.00018 0.00007 -0.00037 -0.00030 2.76625 R34 2.62202 -0.00028 0.00029 -0.00068 -0.00039 2.62163 R35 2.04623 -0.00005 -0.00000 -0.00008 -0.00008 2.04615 R36 2.62090 -0.00030 0.00013 -0.00052 -0.00039 2.62051 R37 2.04813 -0.00012 0.00000 -0.00018 -0.00018 2.04795 R38 2.04322 0.00001 0.00035 -0.00041 -0.00006 2.04315 R39 2.04251 -0.00010 0.00001 -0.00016 -0.00015 2.04236 R40 2.65502 -0.00030 -0.00093 0.00074 -0.00019 2.65482 R41 2.65507 -0.00096 -0.00073 -0.00033 -0.00107 2.65400 R42 2.04297 -0.00015 0.00000 -0.00027 -0.00027 2.04270 R43 2.61376 0.00035 0.00016 0.00023 0.00038 2.61414 R44 2.05074 0.00014 0.00062 -0.00053 0.00009 2.05083 R45 2.61555 0.00051 0.00023 0.00032 0.00055 2.61610 R46 2.04879 0.00024 0.00028 0.00005 0.00033 2.04911 R47 2.65603 -0.00059 -0.00071 0.00011 -0.00059 2.65544 R48 2.04976 0.00001 0.00025 -0.00030 -0.00004 2.04972 R49 2.65319 -0.00028 -0.00056 0.00033 -0.00023 2.65296 R50 2.05029 -0.00008 0.00021 -0.00038 -0.00017 2.05012 R51 2.68825 0.00060 0.00119 -0.00063 0.00056 2.68881 A1 1.55863 -0.00033 -0.00110 0.00072 -0.00039 1.55824 A2 1.86640 -0.00072 0.00007 -0.00211 -0.00203 1.86437 A3 2.09232 -0.00106 -0.00123 -0.00029 -0.00152 2.09080 A4 1.91195 0.00040 -0.00037 0.00088 0.00051 1.91247 A5 2.26759 0.00065 0.00133 -0.00075 0.00058 2.26817 A6 1.95063 -0.00001 0.00121 -0.00165 -0.00044 1.95019 A7 1.78303 -0.00129 -0.00082 -0.00189 -0.00272 1.78031 A8 1.78883 -0.00128 -0.00046 -0.00297 -0.00343 1.78540 A9 1.86620 0.00048 0.00101 -0.00312 -0.00210 1.86409 A10 1.90191 -0.00081 -0.00110 -0.00188 -0.00298 1.89893 A11 1.93372 -0.00037 -0.00127 0.00051 -0.00076 1.93296 A12 1.92036 -0.00006 0.00066 0.00018 0.00083 1.92118 A13 1.91582 -0.00064 -0.00276 0.00394 0.00118 1.91701 A14 1.92496 0.00137 0.00338 0.00024 0.00362 1.92858 A15 1.93967 0.00002 -0.00146 0.00121 -0.00024 1.93943 A16 1.95903 -0.00018 -0.00051 -0.00092 -0.00143 1.95760 A17 1.84928 -0.00003 -0.00045 0.00093 0.00047 1.84975 A18 1.93034 0.00003 -0.00048 0.00010 -0.00038 1.92996 A19 1.90466 0.00007 0.00211 -0.00104 0.00107 1.90573 A20 1.87735 0.00011 0.00097 -0.00032 0.00065 1.87801 A21 1.93357 -0.00045 0.00041 -0.00141 -0.00099 1.93257 A22 1.89986 -0.00000 -0.00023 -0.00077 -0.00100 1.89886 A23 1.87486 0.00030 0.00154 -0.00013 0.00142 1.87628 A24 1.90021 -0.00021 -0.00296 0.00153 -0.00143 1.89878 A25 1.95521 0.00043 0.00124 0.00048 0.00172 1.95694 A26 1.89912 -0.00007 0.00001 0.00026 0.00026 1.89939 A27 2.13927 0.00133 0.00199 -0.00035 0.00166 2.14092 A28 2.11443 -0.00124 -0.00192 0.00049 -0.00142 2.11301 A29 2.02938 -0.00009 -0.00002 -0.00017 -0.00019 2.02919 A30 1.92784 -0.00011 -0.00282 0.00300 0.00018 1.92802 A31 1.93286 -0.00008 0.00006 -0.00025 -0.00019 1.93267 A32 1.92637 0.00007 0.00071 -0.00052 0.00019 1.92657 A33 1.89452 0.00007 0.00080 -0.00093 -0.00013 1.89439 A34 1.89182 0.00001 0.00051 -0.00070 -0.00018 1.89164 A35 1.88931 0.00004 0.00082 -0.00069 0.00012 1.88943 A36 1.98602 0.00036 0.00004 0.00067 0.00072 1.98673 A37 2.11054 0.00007 0.00070 -0.00080 -0.00009 2.11045 A38 2.18663 -0.00043 -0.00076 0.00013 -0.00063 2.18600 A39 2.07707 0.00051 0.00020 0.00068 0.00088 2.07795 A40 2.04514 -0.00036 -0.00014 -0.00051 -0.00065 2.04448 A41 2.16087 -0.00015 -0.00002 -0.00017 -0.00019 2.16068 A42 2.13362 0.00015 -0.00008 0.00031 0.00023 2.13386 A43 2.05791 -0.00024 -0.00253 0.00264 0.00011 2.05802 A44 2.09163 0.00009 0.00261 -0.00295 -0.00034 2.09129 A45 2.00148 -0.00005 -0.00050 0.00049 -0.00001 2.00146 A46 2.08396 -0.00062 -0.00158 0.00053 -0.00106 2.08290 A47 2.19775 0.00067 0.00209 -0.00102 0.00107 2.19882 A48 2.04510 0.00010 0.00060 -0.00046 0.00014 2.04524 A49 2.11262 -0.00002 0.00031 -0.00036 -0.00005 2.11256 A50 2.12547 -0.00008 -0.00090 0.00082 -0.00008 2.12538 A51 2.06597 0.00009 0.00076 -0.00074 0.00002 2.06599 A52 2.12212 -0.00003 0.00061 -0.00074 -0.00013 2.12199 A53 2.09510 -0.00006 -0.00137 0.00147 0.00010 2.09520 A54 1.92920 0.00061 0.00062 0.00111 0.00173 1.93093 A55 2.13658 -0.00005 -0.00037 0.00044 0.00007 2.13666 A56 2.21730 -0.00056 -0.00021 -0.00161 -0.00182 2.21548 A57 1.92799 0.00003 0.00036 -0.00024 0.00012 1.92811 A58 2.10441 -0.00004 0.00060 -0.00091 -0.00031 2.10410 A59 2.25077 0.00001 -0.00096 0.00115 0.00019 2.25096 A60 2.06829 -0.00001 0.00046 -0.00056 -0.00009 2.06820 A61 2.08346 0.00011 0.00079 -0.00067 0.00011 2.08358 A62 2.13142 -0.00010 -0.00125 0.00123 -0.00001 2.13141 A63 2.11904 0.00068 0.00141 -0.00012 0.00130 2.12033 A64 2.09362 -0.00051 -0.00145 0.00059 -0.00086 2.09276 A65 2.07053 -0.00017 0.00003 -0.00047 -0.00044 2.07009 A66 2.01155 0.00156 0.00103 0.00281 0.00384 2.01539 A67 2.11693 -0.00070 -0.00025 -0.00141 -0.00166 2.11528 A68 2.15466 -0.00087 -0.00079 -0.00139 -0.00217 2.15249 A69 2.11116 0.00013 0.00009 0.00018 0.00026 2.11142 A70 2.09803 -0.00011 -0.00081 0.00068 -0.00014 2.09790 A71 2.07399 -0.00002 0.00072 -0.00085 -0.00013 2.07386 A72 2.11159 -0.00003 -0.00085 0.00092 0.00006 2.11165 A73 2.07452 -0.00023 -0.00173 0.00129 -0.00044 2.07408 A74 2.09708 0.00025 0.00259 -0.00221 0.00038 2.09746 A75 2.09148 0.00023 0.00078 -0.00037 0.00041 2.09188 A76 2.09931 0.00010 0.00105 -0.00078 0.00026 2.09957 A77 2.09240 -0.00033 -0.00183 0.00116 -0.00067 2.09173 A78 2.09088 0.00039 0.00161 -0.00096 0.00065 2.09153 A79 2.10075 -0.00006 0.00027 -0.00032 -0.00005 2.10070 A80 2.09155 -0.00033 -0.00187 0.00128 -0.00060 2.09096 A81 2.09073 -0.00056 -0.00165 0.00071 -0.00094 2.08979 A82 2.09606 0.00019 0.00037 0.00003 0.00040 2.09646 A83 2.09639 0.00037 0.00128 -0.00075 0.00054 2.09693 A84 3.13973 0.00023 0.00171 0.00260 0.00431 3.14405 A85 3.14150 0.00004 0.00052 -0.00010 0.00042 3.14191 D1 0.00722 0.00000 -0.00033 0.00052 0.00019 0.00741 D2 -3.13522 0.00007 0.00361 -0.00198 0.00163 -3.13359 D3 -0.00673 -0.00000 0.00031 -0.00067 -0.00036 -0.00709 D4 3.14123 -0.00001 0.00066 -0.00139 -0.00073 3.14050 D5 -2.87414 -0.00027 0.00334 -0.00413 -0.00079 -2.87493 D6 -0.79908 -0.00051 0.00410 -0.00668 -0.00258 -0.80166 D7 1.32188 0.00042 0.00678 -0.00729 -0.00052 1.32136 D8 3.00962 0.00006 -0.00155 0.00186 0.00030 3.00993 D9 0.01360 0.00008 -0.00002 0.00297 0.00295 0.01654 D10 -1.04231 0.00047 0.00212 0.00666 0.00877 -1.03354 D11 1.04660 -0.00006 -0.00142 0.00720 0.00578 1.05238 D12 3.10021 0.00002 -0.00068 0.00702 0.00634 3.10655 D13 1.92008 0.00038 -0.00000 0.00546 0.00545 1.92554 D14 -2.27419 -0.00015 -0.00354 0.00600 0.00246 -2.27173 D15 -0.22058 -0.00007 -0.00280 0.00582 0.00302 -0.21756 D16 -0.02054 -0.00009 0.00030 -0.00329 -0.00300 -0.02354 D17 3.13520 -0.00016 -0.00329 0.00116 -0.00214 3.13306 D18 -2.99739 0.00012 0.00234 -0.00211 0.00023 -2.99716 D19 0.15835 0.00005 -0.00125 0.00234 0.00109 0.15943 D20 -0.00549 -0.00001 0.00024 -0.00020 0.00003 -0.00545 D21 3.13700 -0.00007 -0.00389 0.00242 -0.00147 3.13552 D22 0.00012 0.00000 0.00001 -0.00033 -0.00033 -0.00020 D23 3.13998 0.00001 0.00035 0.00004 0.00039 3.14037 D24 -0.00273 -0.00007 -0.00030 -0.00182 -0.00212 -0.00485 D25 3.12990 -0.00003 -0.00058 -0.00031 -0.00090 3.12900 D26 0.01740 0.00002 -0.00045 0.00197 0.00152 0.01892 D27 -3.13915 0.00010 0.00335 -0.00271 0.00063 -3.13852 D28 -0.00902 0.00003 0.00047 -0.00002 0.00045 -0.00857 D29 -3.14143 -0.00001 0.00076 -0.00157 -0.00081 3.14095 D30 -0.95643 -0.00000 0.00175 0.00872 0.01047 -0.94596 D31 1.21559 -0.00009 -0.00035 0.00908 0.00873 1.22432 D32 -3.02325 -0.00007 0.00027 0.00877 0.00904 -3.01421 D33 -3.01949 0.00073 0.00213 0.01267 0.01480 -3.00469 D34 -0.84746 0.00064 0.00002 0.01303 0.01305 -0.83441 D35 1.19687 0.00065 0.00065 0.01272 0.01337 1.21024 D36 1.14223 -0.00052 -0.00072 0.00970 0.00898 1.15120 D37 -2.96893 -0.00060 -0.00283 0.01006 0.00723 -2.96170 D38 -0.92459 -0.00059 -0.00220 0.00975 0.00754 -0.91705 D39 1.28812 -0.00046 -0.01377 -0.00075 -0.01453 1.27359 D40 -0.80058 -0.00005 -0.01187 0.00009 -0.01179 -0.81237 D41 -2.90182 -0.00009 -0.01069 -0.00156 -0.01225 -2.91407 D42 -2.95417 -0.00039 -0.01282 -0.00552 -0.01833 -2.97250 D43 1.24032 0.00002 -0.01092 -0.00468 -0.01560 1.22472 D44 -0.86092 -0.00003 -0.00973 -0.00633 -0.01606 -0.87698 D45 -0.83816 -0.00034 -0.01362 -0.00032 -0.01394 -0.85210 D46 -2.92686 0.00007 -0.01172 0.00052 -0.01120 -2.93806 D47 1.25509 0.00002 -0.01054 -0.00113 -0.01166 1.24343 D48 -3.03579 -0.00041 -0.02268 -0.00473 -0.02742 -3.06321 D49 0.08928 -0.00016 -0.01611 -0.00715 -0.02326 0.06602 D50 1.19026 -0.00038 -0.02146 -0.00364 -0.02510 1.16516 D51 -1.96786 -0.00013 -0.01489 -0.00606 -0.02095 -1.98880 D52 -0.92845 -0.00076 -0.02267 -0.00660 -0.02927 -0.95771 D53 2.19662 -0.00052 -0.01609 -0.00902 -0.02511 2.17151 D54 1.12380 -0.00010 0.00119 -0.00595 -0.00476 1.11904 D55 -0.97561 -0.00006 0.00200 -0.00659 -0.00459 -0.98021 D56 -3.06755 -0.00011 0.00048 -0.00523 -0.00475 -3.07230 D57 -1.06436 0.00010 0.00327 -0.00572 -0.00245 -1.06681 D58 3.11942 0.00014 0.00408 -0.00636 -0.00228 3.11713 D59 1.02748 0.00009 0.00255 -0.00499 -0.00244 1.02504 D60 -3.12627 -0.00009 0.00107 -0.00475 -0.00368 -3.12995 D61 1.05750 -0.00005 0.00188 -0.00539 -0.00351 1.05400 D62 -1.03443 -0.00010 0.00036 -0.00402 -0.00367 -1.03810 D63 1.79010 -0.00006 0.00100 -0.00390 -0.00290 1.78720 D64 -1.35244 0.00001 0.00541 -0.00670 -0.00129 -1.35373 D65 -2.31590 -0.00015 -0.00163 -0.00292 -0.00455 -2.32045 D66 0.82474 -0.00008 0.00277 -0.00572 -0.00294 0.82180 D67 -0.23739 0.00001 0.00124 -0.00432 -0.00308 -0.24047 D68 2.90325 0.00008 0.00565 -0.00712 -0.00147 2.90178 D69 0.00164 -0.00027 -0.00097 -0.00141 -0.00239 -0.00075 D70 3.12668 0.00005 0.00294 -0.00181 0.00112 3.12780 D71 -3.12418 -0.00050 -0.00724 0.00090 -0.00634 -3.13053 D72 0.00086 -0.00018 -0.00333 0.00049 -0.00284 -0.00198 D73 -3.12988 -0.00003 -0.00293 0.00263 -0.00031 -3.13019 D74 0.01851 -0.00014 -0.00433 0.00321 -0.00113 0.01738 D75 -0.00381 0.00022 0.00326 0.00035 0.00361 -0.00020 D76 -3.13861 0.00011 0.00185 0.00094 0.00279 -3.13582 D77 3.12809 0.00035 0.00499 -0.00118 0.00380 3.13189 D78 -0.01040 0.00028 0.00411 -0.00118 0.00292 -0.00747 D79 0.00277 0.00003 0.00114 -0.00080 0.00034 0.00311 D80 -3.13571 -0.00005 0.00026 -0.00079 -0.00053 -3.13625 D81 0.00299 -0.00011 -0.00107 -0.00084 -0.00191 0.00109 D82 -3.13863 -0.00009 -0.00155 0.00038 -0.00117 -3.13980 D83 3.13767 0.00000 0.00035 -0.00141 -0.00107 3.13660 D84 -0.00395 0.00002 -0.00014 -0.00019 -0.00033 -0.00429 D85 0.00532 -0.00000 -0.00025 0.00071 0.00047 0.00578 D86 3.13986 0.00002 -0.00063 0.00150 0.00087 3.14073 D87 -3.13441 -0.00001 -0.00062 0.00031 -0.00030 -3.13471 D88 0.00014 0.00000 -0.00100 0.00110 0.00010 0.00024 D89 -3.09356 -0.00007 0.00344 -0.00723 -0.00379 -3.09735 D90 0.04691 -0.00006 0.00378 -0.00730 -0.00352 0.04339 D91 0.04609 -0.00006 0.00382 -0.00681 -0.00298 0.04310 D92 -3.09663 -0.00005 0.00416 -0.00688 -0.00272 -3.09934 D93 -3.14131 -0.00003 -0.00030 -0.00044 -0.00074 3.14114 D94 -0.00368 0.00010 0.00130 0.00027 0.00157 -0.00211 D95 -0.00285 0.00004 0.00059 -0.00044 0.00014 -0.00270 D96 3.13478 0.00017 0.00219 0.00026 0.00245 3.13723 D97 3.13852 0.00007 0.00029 0.00122 0.00151 3.14004 D98 0.00093 -0.00006 -0.00133 0.00051 -0.00081 0.00012 D99 -0.00304 0.00005 0.00076 0.00003 0.00079 -0.00225 D100 -3.14063 -0.00007 -0.00085 -0.00068 -0.00154 3.14101 D101 -3.14097 -0.00000 0.00018 -0.00008 0.00010 -3.14087 D102 0.00433 -0.00000 0.00072 -0.00080 -0.00008 0.00425 D103 0.00173 -0.00001 -0.00015 -0.00001 -0.00017 0.00156 D104 -3.13616 -0.00001 0.00039 -0.00074 -0.00035 -3.13650 D105 -3.14142 -0.00000 -0.00024 0.00006 -0.00019 3.14158 D106 0.00019 0.00001 0.00032 -0.00033 -0.00000 0.00018 D107 -0.00092 0.00000 0.00009 -0.00001 0.00007 -0.00085 D108 3.14069 0.00001 0.00065 -0.00040 0.00026 3.14095 D109 -0.00138 0.00001 0.00010 0.00006 0.00016 -0.00122 D110 -3.14070 -0.00000 0.00018 -0.00023 -0.00005 -3.14075 D111 3.13656 0.00001 -0.00043 0.00077 0.00034 3.13690 D112 -0.00276 0.00000 -0.00036 0.00049 0.00013 -0.00263 D113 -0.00023 0.00000 0.00003 -0.00001 0.00002 -0.00021 D114 3.14152 0.00000 0.00014 -0.00001 0.00012 -3.14154 D115 3.14135 -0.00001 -0.00055 0.00039 -0.00016 3.14118 D116 -0.00009 -0.00001 -0.00044 0.00038 -0.00006 -0.00015 D117 0.00020 -0.00000 0.00002 -0.00007 -0.00006 0.00014 D118 -3.13999 -0.00001 -0.00011 -0.00014 -0.00025 -3.14024 D119 3.13953 0.00001 -0.00005 0.00020 0.00015 3.13968 D120 -0.00065 -0.00000 -0.00018 0.00013 -0.00004 -0.00070 D121 0.00060 -0.00000 -0.00008 0.00005 -0.00003 0.00057 D122 3.14078 0.00001 0.00004 0.00012 0.00016 3.14095 D123 -3.14115 -0.00001 -0.00019 0.00005 -0.00013 -3.14128 D124 -0.00097 0.00000 -0.00007 0.00013 0.00006 -0.00090 Item Value Threshold Converged? Maximum Force 0.001564 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.130568 0.000006 NO RMS Displacement 0.024275 0.000004 NO Predicted change in Energy=-8.415732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759818 -1.455542 2.591111 2 9 0 -3.555980 -1.057622 1.724518 3 9 0 -6.961060 -1.002912 -1.495780 4 8 0 -0.816494 0.380420 -1.209464 5 7 0 -2.245147 2.001177 0.843370 6 7 0 1.598546 -1.021420 0.196681 7 7 0 -2.015918 2.782261 -0.247584 8 7 0 -3.909074 3.435076 0.820054 9 7 0 8.790606 0.613196 -1.720962 10 6 0 -1.527776 -0.154241 -0.112787 11 6 0 -0.844002 -1.506583 0.251665 12 6 0 -1.424801 0.829547 1.075182 13 6 0 -2.992581 -0.396185 -0.482700 14 6 0 -0.760226 -2.424963 -0.963047 15 6 0 0.515077 -1.308674 0.858381 16 6 0 -3.940575 -0.834086 0.442698 17 6 0 -3.454686 -0.171349 -1.781801 18 6 0 2.688010 -0.894199 1.031552 19 6 0 -5.274940 -1.045415 0.137417 20 6 0 -4.783429 -0.370338 -2.142073 21 6 0 -3.379986 2.395129 1.449477 22 6 0 2.415411 -1.092072 2.366324 23 6 0 -5.671601 -0.805734 -1.170188 24 6 0 3.996601 -0.573311 0.459336 25 6 0 -3.042787 3.622899 -0.206034 26 6 0 5.146518 -0.484922 1.261548 27 6 0 4.120774 -0.347191 -0.921207 28 6 0 6.377873 -0.180109 0.709737 29 6 0 5.347337 -0.042194 -1.486039 30 6 0 6.488548 0.044350 -0.672993 31 6 0 7.752617 0.356619 -1.246700 32 1 0 -1.481359 -1.971695 1.011402 33 1 0 -0.382899 1.144479 1.182548 34 1 0 -1.754385 0.378488 2.011705 35 1 0 -0.119466 -1.986234 -1.729610 36 1 0 -1.751672 -2.590643 -1.391942 37 1 0 -0.343904 -3.393925 -0.679353 38 1 0 -1.073314 1.317130 -1.282318 39 1 0 -2.738928 0.164443 -2.524388 40 1 0 -5.974079 -1.381515 0.892827 41 1 0 -5.129685 -0.194031 -3.153750 42 1 0 -3.762358 1.909048 2.336319 43 1 0 3.088241 -1.049644 3.211048 44 1 0 -3.158334 4.402638 -0.945699 45 1 0 5.081030 -0.659418 2.330676 46 1 0 3.235698 -0.415068 -1.543968 47 1 0 7.258739 -0.115458 1.339332 48 1 0 5.431596 0.130609 -2.553743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.419891 0.000000 3 F 8.747543 4.686991 0.000000 4 O 4.505539 4.263918 6.304861 0.000000 5 N 4.902379 3.442522 6.061024 2.980273 0.000000 6 N 2.573951 5.376312 8.725343 3.126469 4.932370 7 N 5.807054 4.583195 6.351374 2.851784 1.361182 8 N 6.989516 4.596418 5.862887 4.797282 2.196648 9 N 9.347043 12.926761 15.835955 9.623522 11.414470 10 C 3.773266 2.881908 5.670404 1.412262 2.464687 11 C 2.836874 3.118603 6.381664 2.386720 3.823310 12 C 3.506028 2.919754 6.373218 2.406524 1.448938 13 C 4.964983 2.372072 4.140444 2.422118 2.839800 14 C 3.985267 4.112040 6.384072 2.816746 5.005882 15 C 1.756082 4.169739 7.843990 2.983638 4.309777 16 C 5.205342 1.356814 3.592982 3.736917 3.327722 17 C 6.207540 3.618012 3.614963 2.755373 3.615850 18 C 2.542687 6.284451 9.975158 4.350672 5.723168 19 C 6.527413 2.339628 2.347795 4.870815 4.354279 20 C 7.369416 4.114549 2.357948 4.143667 4.580375 21 C 5.767927 3.468157 5.748506 4.207198 1.345520 22 C 1.709862 6.005881 10.141104 5.039811 5.797273 23 C 7.478822 3.594249 1.344468 4.998057 4.865568 24 C 3.974866 7.673117 11.139002 5.182699 6.762757 25 C 6.933570 5.088976 6.197938 4.059178 2.089847 26 C 4.685401 8.733602 12.428379 6.512467 7.809755 27 C 4.986066 8.150897 11.116076 4.998912 7.010957 28 C 6.060432 10.024033 13.545052 7.467023 8.895635 29 C 6.298098 9.518814 12.345838 6.184489 8.200446 30 C 6.761835 10.385324 13.515387 7.332420 9.077773 31 C 8.179973 11.777630 14.778452 8.569225 10.345446 32 H 2.790120 2.376577 6.103410 3.302534 4.049113 33 H 3.170167 3.900182 7.420036 2.548236 2.077725 34 H 3.165532 2.321774 6.428078 3.354932 2.058877 35 H 4.441104 4.960136 6.915852 2.521399 5.199826 36 H 4.843629 3.913822 5.446961 3.120107 5.130784 37 H 3.958720 4.642665 7.083095 3.840577 5.919504 38 H 5.104071 4.565538 6.331960 0.974007 2.521837 39 H 6.405772 4.496023 4.499683 2.339108 3.867713 40 H 6.945143 2.577561 2.612071 5.841637 5.034877 41 H 8.323526 5.198061 2.599440 4.765906 5.395968 42 H 5.642292 3.036119 5.778944 4.856686 2.130567 43 H 2.443488 6.808488 11.097066 6.069017 6.584712 44 H 7.885380 6.091192 6.631990 4.661762 3.130766 45 H 4.401649 8.667406 12.640082 6.956625 7.934968 46 H 4.930664 7.564573 10.213802 4.143060 6.448045 47 H 6.752685 10.862513 14.526806 8.482431 9.749357 48 H 7.128178 10.024567 12.489279 6.395946 8.600685 6 7 8 9 10 6 N 0.000000 7 N 5.265900 0.000000 8 N 7.112160 2.269374 0.000000 9 N 7.620699 11.120101 13.255249 0.000000 10 C 3.259089 2.979848 4.407262 10.471113 0.000000 11 C 2.490873 4.474016 5.842750 10.060338 1.558590 12 C 3.652187 2.431506 3.609084 10.593383 1.545869 13 C 4.683046 3.333416 4.149178 11.890990 1.530041 14 C 2.979716 5.404057 6.887289 10.051032 2.543277 15 C 1.301639 4.936075 6.486736 8.878680 2.539514 16 C 5.547746 4.154366 4.285923 12.994577 2.567558 17 C 5.492919 3.625973 4.470169 12.270550 2.549290 18 C 1.378451 6.105693 7.893597 6.862234 4.430565 19 C 6.873783 5.041880 4.733538 14.284402 3.859797 20 C 6.828124 4.602943 4.901007 13.616134 3.842392 21 C 6.166692 2.211463 1.325744 12.702373 3.517192 22 C 2.319399 6.440469 7.930014 7.762536 4.751236 23 C 7.400668 5.204702 5.005201 14.542082 4.325948 24 C 2.453662 6.921703 8.871131 5.398517 5.569712 25 C 6.578286 1.327727 1.355945 12.303760 4.070717 26 C 3.742978 8.015763 9.877502 4.835350 6.822342 27 C 2.840052 6.921433 9.045219 4.834178 5.709369 28 C 4.879856 8.952532 10.904265 3.515525 7.948365 29 C 4.224200 7.983035 10.153355 3.512951 7.011816 30 C 5.079796 8.944444 11.037969 2.592546 8.038329 31 C 6.469539 10.114655 12.236969 1.169691 9.363356 32 H 3.324546 4.946807 5.929889 10.938955 2.137544 33 H 3.096639 2.719257 4.220444 9.636691 2.162246 34 H 4.061551 3.309216 3.924977 11.188598 2.201957 35 H 2.755545 5.341486 7.088901 9.281513 2.820223 36 H 4.026182 5.499770 6.771749 11.023269 2.760873 37 H 3.188938 6.413059 7.848178 10.029020 3.495440 38 H 3.846438 2.026274 4.116697 9.898729 1.933720 39 H 5.255870 3.543946 4.821988 11.566202 2.717402 40 H 7.613077 5.857013 5.241096 15.126357 4.720918 41 H 7.561683 5.196120 5.518281 14.017096 4.714105 42 H 6.473406 3.238689 2.156235 13.255854 3.904950 43 H 3.362499 7.259344 8.648236 7.720539 5.758233 44 H 7.304337 2.101928 2.148877 12.559381 4.910968 45 H 4.100326 8.298147 9.993439 5.638818 7.064137 46 H 2.465317 6.283550 8.453400 5.652049 4.980662 47 H 5.845015 9.845524 11.730131 3.498993 8.905785 48 H 4.856365 8.234992 10.466620 3.494189 7.380534 11 12 13 14 15 11 C 0.000000 12 C 2.544211 0.000000 13 C 2.527581 2.527320 0.000000 14 C 1.525112 3.897162 3.054519 0.000000 15 C 1.501456 2.895189 3.864557 2.487991 0.000000 16 C 3.174510 3.081693 1.395282 3.823824 4.500096 17 C 3.568404 3.644801 1.397052 3.606834 4.901335 18 C 3.668562 4.459643 5.900008 4.267552 2.218877 19 C 4.456337 4.383886 2.452592 4.847352 5.840667 20 C 4.747644 4.803211 2.441582 4.668806 6.160955 21 C 4.805136 2.532567 3.416844 5.993055 5.407316 22 C 3.907349 4.484071 6.152038 4.790197 2.435586 23 C 5.081197 5.074558 2.795983 5.175559 6.530163 24 C 4.934122 5.633726 7.054606 5.298980 3.580643 25 C 5.599619 3.473070 4.028908 6.508440 6.173475 26 C 6.160356 6.704088 8.324375 6.603197 4.721372 27 C 5.231522 6.010299 7.127027 5.305002 4.134299 28 C 7.356959 7.876209 9.448492 7.667466 5.972280 29 C 6.595205 7.292574 8.407511 6.576735 5.518243 30 C 7.551601 8.142097 9.493266 7.663313 6.313330 31 C 8.922919 9.478386 10.798597 8.960254 7.719232 32 H 1.095332 2.802538 2.645442 2.150333 2.109211 33 H 2.847330 1.093741 3.457909 4.181730 2.632376 34 H 2.734964 1.090483 2.890554 4.206761 3.054035 35 H 2.163439 4.183226 3.512525 1.091181 2.749441 36 H 2.168062 4.229804 2.679967 1.092870 3.441736 37 H 2.163088 4.699409 4.005073 1.092105 2.729605 38 H 3.221653 2.432918 2.694146 3.768716 3.741714 39 H 3.753605 3.889242 2.132401 3.613596 4.919528 40 H 5.171501 5.061420 3.428160 5.631813 6.489657 41 H 5.629096 5.714695 3.426746 5.372933 7.014482 42 H 4.952688 2.867048 3.722032 6.219507 5.552881 43 H 4.942599 5.334870 7.144731 5.841685 3.496186 44 H 6.458228 4.456016 4.823955 7.236530 7.026218 45 H 6.336086 6.791106 8.553805 6.934410 4.841189 46 H 4.589080 5.489013 6.318078 4.510494 3.737859 47 H 8.292928 8.738803 10.415765 8.656706 6.865279 48 H 7.066389 7.788954 8.691001 6.884761 6.155183 16 17 18 19 20 16 C 0.000000 17 C 2.371434 0.000000 18 C 6.654961 6.794864 0.000000 19 C 1.385058 2.785806 8.014419 0.000000 20 C 2.757989 1.391025 8.134416 2.427630 0.000000 21 C 3.428658 4.127172 6.914833 4.141220 4.745176 22 C 6.645710 7.246565 1.376619 8.006978 8.524661 23 C 2.366147 2.385629 8.645148 1.387306 1.386715 24 C 7.941476 7.791402 1.463834 9.289133 9.159555 25 C 4.592559 4.129046 7.401205 5.185907 4.766972 26 C 9.130592 9.129130 2.502932 10.496886 10.497696 27 C 8.190401 7.626214 2.483002 9.480910 8.987541 28 C 10.342600 10.143326 3.772078 11.698904 11.521444 29 C 9.519057 8.807938 3.759813 10.792351 10.157287 30 C 10.525352 10.007192 4.269712 11.841622 11.374869 31 C 11.874451 11.232486 5.692558 13.175687 12.588988 32 H 2.768632 3.864873 4.306396 4.001637 4.838638 33 H 4.137531 4.467062 3.689104 5.460769 5.719479 34 H 2.951533 4.193331 4.723908 4.234946 5.195163 35 H 4.543924 3.797398 4.086377 5.563259 4.953161 36 H 3.353012 2.984163 5.334981 4.140059 3.831971 37 H 4.554977 4.612738 4.285829 5.522474 5.566957 38 H 3.978014 2.852365 4.938778 5.025030 4.165535 39 H 3.353299 1.084667 6.573971 3.870442 2.147589 40 H 2.153470 3.868524 8.676895 1.082775 3.413319 41 H 3.841626 2.165267 8.895130 3.402608 1.083729 42 H 3.338016 4.624026 7.153171 3.981448 5.127785 43 H 7.557413 8.277067 2.221385 8.910108 9.543614 44 H 5.473831 4.659211 8.133003 5.944279 5.182041 45 H 9.218695 9.487314 2.733019 10.592710 10.834972 46 H 7.457970 6.699045 2.676347 8.698009 8.041525 47 H 11.258109 11.158946 4.646798 12.625471 12.537901 48 H 9.886703 8.924858 4.629453 11.102040 10.235583 21 22 23 24 25 21 C 0.000000 22 C 6.825526 0.000000 23 C 4.728602 8.831119 0.000000 24 C 8.012868 2.530984 9.807319 0.000000 25 C 2.088502 7.657669 5.239566 8.222158 0.000000 26 C 9.001738 3.008007 11.092699 1.404873 9.278616 27 C 8.330779 3.777694 9.806267 1.404439 8.221296 28 C 10.119035 4.390565 12.211279 2.426472 10.200507 29 C 9.524913 4.953699 11.049876 2.427150 9.244755 30 C 10.364314 5.207625 12.199962 2.805971 10.191684 31 C 11.634421 6.605938 13.474663 4.228828 11.326620 32 H 4.781825 4.218337 4.865894 5.680519 5.934618 33 H 3.258513 3.772800 6.108115 4.759606 3.891752 34 H 2.650570 4.435707 5.183764 6.032380 4.135765 35 H 6.319330 4.899163 5.703748 4.871328 6.506110 36 H 5.965148 5.808172 4.312878 6.367064 6.456118 37 H 6.874799 4.710467 5.943400 5.300232 7.532849 38 H 3.734371 5.593572 5.065903 5.684291 3.217730 39 H 4.602013 7.215616 3.372784 7.403664 4.174687 40 H 4.615433 8.522823 2.163111 10.012770 5.902892 41 H 5.563713 9.391814 2.145314 9.822797 5.254820 42 H 1.081190 6.868220 4.828130 8.359821 3.149386 43 H 7.537079 1.080768 9.797426 2.936653 8.432000 44 H 3.133065 8.498704 5.787405 8.827643 1.080948 45 H 9.038560 2.700738 11.309135 2.164559 9.527305 46 H 7.786219 4.052356 8.923693 2.148777 7.583839 47 H 10.931498 5.046416 13.189688 3.409629 11.067290 48 H 9.939709 5.899101 11.228177 3.410771 9.461660 26 27 28 29 30 26 C 0.000000 27 C 2.415687 0.000000 28 C 1.383344 2.789694 0.000000 29 C 2.790264 1.384382 2.429497 0.000000 30 C 2.413219 2.412731 1.405196 1.403886 0.000000 31 C 3.713657 3.713701 2.450642 2.449838 1.422857 32 H 6.797192 6.144745 8.066493 7.522717 8.391725 33 H 5.765036 5.189791 6.905513 6.431574 7.202090 34 H 6.995046 6.606518 8.254742 7.927524 8.675552 35 H 6.239516 4.617316 7.171326 5.807285 6.993251 36 H 7.685057 6.303990 8.735973 7.543168 8.681089 37 H 6.509542 5.410585 7.578949 6.653952 7.648803 38 H 6.957367 5.466161 7.856856 6.566127 7.692399 39 H 8.771275 7.063107 9.679584 8.155278 9.412142 40 H 11.162774 10.308570 12.411592 11.645911 12.641280 41 H 11.188379 9.517284 12.138806 10.610010 11.882522 42 H 9.287319 8.823031 10.480201 10.069971 10.845005 43 H 2.890669 4.316839 4.223070 5.308587 5.276807 44 H 9.885886 8.691771 10.708934 9.612228 10.589210 45 H 1.085251 3.405043 2.130488 3.875460 3.390933 46 H 3.395149 1.084343 3.873972 2.145090 3.398632 47 H 2.145700 3.874346 1.084663 3.411970 2.160598 48 H 3.875126 2.147492 3.412080 1.084875 2.159122 31 32 33 34 35 31 C 0.000000 32 H 9.787052 0.000000 33 H 8.526933 3.308541 0.000000 34 H 10.049914 2.568757 1.776293 0.000000 35 H 8.227506 3.060737 4.283856 4.718295 0.000000 36 H 9.951832 2.496442 4.738424 4.516697 1.772971 37 H 8.941036 2.484993 4.905640 4.843795 1.770595 38 H 8.878114 4.030387 2.565550 3.492205 3.467292 39 H 10.570806 4.318145 4.500302 4.646642 3.481188 40 H 14.000746 4.532870 6.142139 4.706943 6.443552 41 H 13.034330 5.815399 6.567120 6.196963 5.508399 42 H 12.159059 4.692390 3.651917 2.545573 6.706390 43 H 6.603446 5.154597 4.580153 5.189317 5.964620 44 H 11.640864 6.875654 4.779966 5.187591 7.118070 45 H 4.579009 6.821108 5.867432 6.921119 6.729897 46 H 4.591996 5.586021 4.791693 6.178468 3.709467 47 H 2.674758 8.941055 7.746396 9.051656 8.207077 48 H 2.673309 8.057226 6.985425 8.517223 5.997876 36 37 38 39 40 36 H 0.000000 37 H 1.770552 0.000000 38 H 3.967729 4.805168 0.000000 39 H 3.138090 4.669291 2.376067 0.000000 40 H 4.950847 6.182266 6.002619 4.953135 0.000000 41 H 4.500965 6.266232 4.715931 2.498063 4.300920 42 H 6.179806 6.992969 4.547072 5.264744 4.219381 43 H 6.854703 5.693022 6.565859 8.265903 9.360018 44 H 7.147294 8.293271 3.739115 4.542076 6.690667 45 H 8.017065 6.779950 7.405162 9.241328 11.171583 46 H 5.443353 4.736528 4.651511 6.082205 9.575593 47 H 9.735189 8.521949 8.851467 10.721942 13.300742 48 H 7.768805 7.020833 6.733366 8.170648 12.010612 41 42 43 44 45 41 H 0.000000 42 H 6.036007 0.000000 43 H 10.429624 7.513303 0.000000 44 H 5.467274 4.165871 9.275000 0.000000 45 H 11.599751 9.208831 2.213264 10.210101 0.000000 46 H 8.521730 8.332523 4.799439 8.028192 4.298584 47 H 13.178278 11.249764 4.665734 11.582312 2.453787 48 H 10.583292 10.564296 6.333809 9.727432 4.960301 46 47 48 46 H 0.000000 47 H 4.958633 0.000000 48 H 2.477777 4.307555 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): 0.2932064 0.0606682 0.0593461 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 3101.1653504052 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000263 -0.004164 0.000185 Rot= 1.000000 0.000001 -0.000011 -0.000154 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2408 745. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3125 591. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29020083 A.U. after 10 cycles NFock= 10 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 -0.000256164 -0.000029547 -0.000110205 2 9 0.000196201 -0.000015209 0.000032251 3 9 0.000130560 0.000014709 0.000058692 4 8 0.000030697 -0.000163205 0.000038387 5 7 -0.000100712 -0.000185396 -0.000014564 6 7 0.000070759 -0.000021380 0.000236120 7 7 -0.000016489 0.000124972 0.000222191 8 7 0.000178725 -0.000200768 -0.000138172 9 7 -0.000291511 -0.000085463 0.000215811 10 6 0.000102791 -0.000190231 -0.000053984 11 6 0.000042960 0.000223132 -0.000329263 12 6 -0.000084922 0.000136294 -0.000197716 13 6 0.000071196 0.000040821 -0.000215951 14 6 0.000036366 0.000146867 -0.000030081 15 6 0.000296466 -0.000176182 0.000118515 16 6 0.000071210 0.000061087 0.000080936 17 6 0.000175334 -0.000056975 0.000257260 18 6 -0.000140901 0.000108635 -0.000212923 19 6 -0.000017935 0.000031220 -0.000153972 20 6 -0.000093328 -0.000072760 0.000095964 21 6 0.000222406 0.000454340 -0.000144086 22 6 0.000085286 -0.000044906 0.000034709 23 6 -0.000171550 0.000014649 -0.000127615 24 6 0.000104298 0.000009297 -0.000134932 25 6 -0.000319864 -0.000020578 0.000138500 26 6 -0.000131047 0.000073747 -0.000322939 27 6 -0.000148453 -0.000123914 0.000267535 28 6 -0.000294405 -0.000018804 -0.000300036 29 6 0.000148799 -0.000031175 0.000427419 30 6 0.000036859 -0.000020266 0.000142417 31 6 0.000576525 0.000177725 -0.000418662 32 1 -0.000138833 -0.000137007 0.000172310 33 1 0.000015065 -0.000055959 -0.000024610 34 1 -0.000136224 -0.000083050 0.000119087 35 1 -0.000068213 0.000033387 0.000157514 36 1 -0.000141925 0.000029560 -0.000028455 37 1 0.000019565 -0.000042532 0.000009350 38 1 0.000014856 0.000097218 -0.000034517 39 1 0.000101769 -0.000011965 0.000008900 40 1 0.000004807 0.000004388 -0.000030923 41 1 -0.000009610 0.000008465 0.000053101 42 1 -0.000103174 -0.000047036 0.000052515 43 1 0.000008159 -0.000013474 -0.000034259 44 1 -0.000031314 0.000050912 -0.000000344 45 1 -0.000055196 -0.000016549 0.000130665 46 1 -0.000161042 -0.000018419 0.000052622 47 1 0.000091697 0.000026382 -0.000071524 48 1 0.000079456 0.000014944 0.000006963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576525 RMS 0.000150035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456397 RMS 0.000122306 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= -6.49D-05 DEPred=-8.42D-05 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 5.0454D-01 2.5798D-01 Trust test= 7.71D-01 RLast= 8.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00249 0.00283 0.00441 0.00726 0.00755 Eigenvalues --- 0.01032 0.01178 0.01264 0.01449 0.01606 Eigenvalues --- 0.01674 0.01710 0.01758 0.01801 0.01812 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 0.02273 0.02346 0.02429 Eigenvalues --- 0.02466 0.02522 0.02546 0.03851 0.04590 Eigenvalues --- 0.04888 0.05367 0.05531 0.05637 0.05677 Eigenvalues --- 0.05920 0.06586 0.07128 0.09253 0.12644 Eigenvalues --- 0.14871 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 0.16916 Eigenvalues --- 0.17044 0.18449 0.19603 0.21932 0.22148 Eigenvalues --- 0.22343 0.22690 0.23285 0.23633 0.23888 Eigenvalues --- 0.24071 0.24219 0.24745 0.24805 0.24871 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25169 Eigenvalues --- 0.25890 0.26443 0.28190 0.28742 0.29311 Eigenvalues --- 0.29944 0.31824 0.32616 0.33392 0.34161 Eigenvalues --- 0.34325 0.34486 0.34548 0.34802 0.35035 Eigenvalues --- 0.35244 0.35355 0.35379 0.35418 0.35429 Eigenvalues --- 0.35542 0.35661 0.35789 0.35896 0.35961 Eigenvalues --- 0.36464 0.38653 0.41396 0.41763 0.42228 Eigenvalues --- 0.42867 0.42965 0.43992 0.45131 0.45272 Eigenvalues --- 0.46507 0.46678 0.46930 0.47057 0.47239 Eigenvalues --- 0.47596 0.47979 0.48344 0.48804 0.50920 Eigenvalues --- 0.52126 0.52696 0.54329 0.55653 0.58274 Eigenvalues --- 0.60740 0.64051 1.22201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.34981452D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56955 0.30635 0.17348 -0.04938 Iteration 1 RMS(Cart)= 0.01690896 RMS(Int)= 0.00002788 Iteration 2 RMS(Cart)= 0.00008570 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31851 -0.00015 0.00050 -0.00112 -0.00062 3.31789 R2 3.23117 0.00022 0.00010 0.00036 0.00046 3.23163 R3 2.56401 0.00009 0.00018 -0.00014 0.00004 2.56405 R4 2.54068 -0.00014 -0.00028 0.00023 -0.00004 2.54063 R5 2.66879 -0.00000 0.00022 -0.00030 -0.00008 2.66871 R6 1.84061 0.00009 0.00002 0.00007 0.00009 1.84070 R7 2.57226 -0.00001 0.00063 -0.00090 -0.00027 2.57199 R8 2.73810 0.00023 -0.00017 0.00064 0.00047 2.73856 R9 2.54266 -0.00000 -0.00021 0.00028 0.00007 2.54273 R10 2.45974 -0.00022 -0.00012 -0.00008 -0.00020 2.45954 R11 2.60489 -0.00035 0.00033 -0.00100 -0.00067 2.60423 R12 2.50904 0.00012 -0.00018 0.00041 0.00023 2.50927 R13 2.50529 -0.00020 0.00039 -0.00080 -0.00041 2.50488 R14 2.56236 -0.00033 0.00023 -0.00075 -0.00053 2.56184 R15 2.21040 -0.00036 0.00003 -0.00026 -0.00023 2.21017 R16 2.94531 -0.00016 0.00121 -0.00220 -0.00100 2.94431 R17 2.92127 0.00008 0.00034 -0.00022 0.00012 2.92139 R18 2.89136 -0.00046 -0.00009 -0.00101 -0.00110 2.89026 R19 2.88204 -0.00020 0.00013 -0.00069 -0.00057 2.88148 R20 2.83734 0.00001 0.00023 -0.00030 -0.00007 2.83727 R21 2.06988 0.00026 -0.00009 0.00073 0.00064 2.07052 R22 2.06687 -0.00000 -0.00003 0.00003 0.00000 2.06687 R23 2.06071 0.00018 -0.00007 0.00041 0.00035 2.06106 R24 2.63670 -0.00019 -0.00029 0.00012 -0.00018 2.63652 R25 2.64005 -0.00036 0.00025 -0.00096 -0.00071 2.63933 R26 2.06203 -0.00014 -0.00010 -0.00016 -0.00026 2.06177 R27 2.06523 0.00013 0.00002 0.00027 0.00028 2.06551 R28 2.06378 0.00005 -0.00005 0.00018 0.00013 2.06391 R29 2.61738 0.00007 -0.00013 0.00030 0.00017 2.61755 R30 2.62866 0.00010 -0.00011 0.00032 0.00021 2.62886 R31 2.04972 0.00006 -0.00002 0.00016 0.00014 2.04986 R32 2.60143 0.00007 -0.00018 0.00038 0.00020 2.60164 R33 2.76625 -0.00004 0.00017 -0.00032 -0.00015 2.76609 R34 2.62163 -0.00003 0.00022 -0.00035 -0.00013 2.62150 R35 2.04615 -0.00002 0.00005 -0.00012 -0.00007 2.04608 R36 2.62051 -0.00008 0.00021 -0.00041 -0.00020 2.62031 R37 2.04795 -0.00005 0.00010 -0.00023 -0.00014 2.04781 R38 2.04315 0.00010 0.00005 0.00012 0.00017 2.04333 R39 2.04236 -0.00002 0.00008 -0.00016 -0.00008 2.04228 R40 2.65482 -0.00023 0.00007 -0.00047 -0.00040 2.65443 R41 2.65400 -0.00040 0.00055 -0.00143 -0.00088 2.65312 R42 2.04270 0.00004 0.00017 -0.00014 0.00002 2.04272 R43 2.61414 0.00011 -0.00020 0.00045 0.00024 2.61439 R44 2.05083 0.00013 -0.00002 0.00031 0.00028 2.05111 R45 2.61610 0.00021 -0.00029 0.00074 0.00045 2.61656 R46 2.04911 0.00010 -0.00016 0.00045 0.00028 2.04939 R47 2.65544 -0.00027 0.00029 -0.00086 -0.00057 2.65487 R48 2.04972 0.00003 0.00003 0.00002 0.00005 2.04977 R49 2.65296 -0.00018 0.00011 -0.00043 -0.00033 2.65263 R50 2.05012 0.00000 0.00010 -0.00014 -0.00004 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Maximum Force 0.000456 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.064194 0.000006 NO RMS Displacement 0.016909 0.000004 NO Predicted change in Energy=-1.171163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765600 -1.446177 2.601150 2 9 0 -3.561915 -1.061489 1.715678 3 9 0 -6.943495 -0.999325 -1.529750 4 8 0 -0.802499 0.386843 -1.193022 5 7 0 -2.259478 2.000980 0.854826 6 7 0 1.600290 -1.022923 0.203451 7 7 0 -2.034735 2.785298 -0.234562 8 7 0 -3.936098 3.420760 0.829798 9 7 0 8.788504 0.596816 -1.741245 10 6 0 -1.522874 -0.148345 -0.102610 11 6 0 -0.842876 -1.501118 0.265042 12 6 0 -1.430809 0.834937 1.086756 13 6 0 -2.983878 -0.390754 -0.484649 14 6 0 -0.764226 -2.421707 -0.947964 15 6 0 0.517978 -1.306057 0.868603 16 6 0 -3.938055 -0.832832 0.432228 17 6 0 -3.435697 -0.163634 -1.786561 18 6 0 2.691384 -0.893115 1.035206 19 6 0 -5.269854 -1.044790 0.115977 20 6 0 -4.761577 -0.362829 -2.157531 21 6 0 -3.397938 2.386152 1.459869 22 6 0 2.421359 -1.085423 2.371425 23 6 0 -5.656829 -0.801465 -1.193783 24 6 0 3.998386 -0.575815 0.457588 25 6 0 -3.069743 3.616162 -0.194448 26 6 0 5.150585 -0.479502 1.255233 27 6 0 4.118315 -0.360997 -0.924659 28 6 0 6.380104 -0.178192 0.697117 29 6 0 5.343246 -0.059534 -1.495483 30 6 0 6.487134 0.034902 -0.687394 31 6 0 7.749458 0.343795 -1.267687 32 1 0 -1.480851 -1.962837 1.026818 33 1 0 -0.391395 1.156718 1.197875 34 1 0 -1.760574 0.380113 2.021605 35 1 0 -0.123853 -1.985592 -1.716143 36 1 0 -1.757246 -2.584867 -1.374559 37 1 0 -0.350019 -3.391492 -0.663723 38 1 0 -1.058843 1.323603 -1.267539 39 1 0 -2.714132 0.174207 -2.522678 40 1 0 -5.974317 -1.384365 0.864805 41 1 0 -5.100221 -0.184167 -3.171291 42 1 0 -3.778351 1.896049 2.345451 43 1 0 3.095996 -1.040295 3.214513 44 1 0 -3.191047 4.395362 -0.933777 45 1 0 5.088320 -0.644855 2.326157 46 1 0 3.230976 -0.434730 -1.543783 47 1 0 7.263008 -0.107265 1.323222 48 1 0 5.424378 0.104611 -2.564773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433896 0.000000 3 F 8.757520 4.687403 0.000000 4 O 4.496069 4.262931 6.304496 0.000000 5 N 4.907507 3.437459 6.052111 2.986957 0.000000 6 N 2.573870 5.379283 8.717844 3.116244 4.946321 7 N 5.812789 4.575312 6.332204 2.861755 1.361040 8 N 6.995050 4.584251 5.843720 4.807900 2.197148 9 N 9.348647 12.931866 15.814177 9.608953 11.435434 10 C 3.772506 2.880571 5.669570 1.412220 2.465536 11 C 2.836831 3.113004 6.378920 2.385787 3.823519 12 C 3.510140 2.921231 6.371838 2.406855 1.449185 13 C 4.969372 2.371803 4.140188 2.421748 2.835374 14 C 3.986005 4.095393 6.367496 2.819481 5.004597 15 C 1.755753 4.174072 7.843453 2.976553 4.318674 16 C 5.215820 1.356837 3.593014 3.736409 3.320648 17 C 6.208689 3.617700 3.615104 2.754821 3.611921 18 C 2.542971 6.292467 9.971016 4.337109 5.737539 19 C 6.539411 2.340165 2.347671 4.870350 4.345685 20 C 7.373491 4.114494 2.357966 4.143257 4.574100 21 C 5.772721 3.461005 5.741972 4.215610 1.345557 22 C 1.710103 6.019149 10.145298 5.026541 5.808286 23 C 7.487641 3.594612 1.344445 4.997659 4.857211 24 C 3.975335 7.679637 11.128954 5.167177 6.779272 25 C 6.939200 5.076537 6.171848 4.070141 2.089574 26 C 4.687648 8.744049 12.421478 6.494900 7.824458 27 C 4.984941 8.151564 11.096722 4.984545 7.030060 28 C 6.062655 10.033017 13.533347 7.448603 8.911568 29 C 6.297620 9.519315 12.322677 6.169353 8.220163 30 C 6.763436 10.390391 13.496703 7.315619 9.096545 31 C 8.182063 11.782294 14.756541 8.552391 10.364850 32 H 2.791416 2.370187 6.107772 3.302855 4.043228 33 H 3.175355 3.903942 7.417443 2.545212 2.078507 34 H 3.170609 2.327368 6.432546 3.354367 2.058515 35 H 4.440846 4.944859 6.893111 2.522432 5.202263 36 H 4.844340 3.889354 5.425422 3.126588 5.123708 37 H 3.960840 4.626741 7.067275 3.841966 5.918680 38 H 5.095785 4.566576 6.331972 0.974056 2.530770 39 H 6.402171 4.495480 4.500066 2.338277 3.866697 40 H 6.960258 2.578355 2.611791 5.841192 5.026001 41 H 8.325960 5.197936 2.599384 4.765502 5.390205 42 H 5.646534 3.031583 5.780875 4.863558 2.130715 43 H 2.443706 6.824569 11.104103 6.054863 6.595345 44 H 7.891409 6.077366 6.598386 4.673392 3.130493 45 H 4.404957 8.681753 12.639550 6.939076 7.947036 46 H 4.927633 7.560442 10.190133 4.131215 6.467696 47 H 6.755893 10.873984 14.517573 8.463335 9.764314 48 H 7.127125 10.021752 12.460105 6.382426 8.621573 6 7 8 9 10 6 N 0.000000 7 N 5.282785 0.000000 8 N 7.126726 2.269769 0.000000 9 N 7.620749 11.144598 13.285346 0.000000 10 C 3.257717 2.980885 4.408123 10.467326 0.000000 11 C 2.490286 4.476996 5.840536 10.059324 1.558063 12 C 3.663255 2.431977 3.609568 10.606067 1.545934 13 C 4.678431 3.324263 4.142721 11.880375 1.529460 14 C 2.978807 5.407036 6.881543 10.049649 2.541328 15 C 1.301534 4.946969 6.494852 8.878842 2.539415 16 C 5.546326 4.142233 4.272133 12.989734 2.566646 17 C 5.482672 3.614913 4.465828 12.247915 2.548493 18 C 1.378097 6.122028 7.910450 6.863195 4.428237 19 C 6.870736 5.025777 4.714826 14.275208 3.858918 20 C 6.817867 4.587393 4.890920 13.590397 3.841600 21 C 6.179212 2.211048 1.325527 12.726280 3.518647 22 C 2.319088 6.452165 7.943524 7.764310 4.749310 23 C 7.393719 5.186959 4.988285 14.523173 4.325136 24 C 2.452622 6.940800 8.891973 5.399552 5.566046 25 C 6.594592 1.327849 1.355667 12.333979 4.070964 26 C 3.742478 8.031640 9.897517 4.834438 6.818245 27 C 2.837468 6.945173 9.069364 4.836826 5.704735 28 C 4.878924 8.969940 10.926760 3.513778 7.943395 29 C 4.221873 8.007346 10.179666 3.515821 7.006539 30 C 5.078764 8.966158 11.063891 2.592808 8.033417 31 C 6.468727 10.136997 12.264557 1.169570 9.358191 32 H 3.324876 4.943951 5.920319 10.939545 2.137699 33 H 3.115530 2.721161 4.222119 9.655178 2.162105 34 H 4.070577 3.309133 3.924136 11.202189 2.201831 35 H 2.753950 5.348640 7.088278 9.278985 2.817131 36 H 4.025274 5.496841 6.758265 11.021362 2.758518 37 H 3.188388 6.416789 7.842024 10.028971 3.494058 38 H 3.839400 2.038617 4.132250 9.885488 1.933654 39 H 5.242055 3.537634 4.824148 11.536892 2.716591 40 H 7.612010 5.840804 5.219654 15.121424 4.720061 41 H 7.549122 5.180666 5.509936 13.983978 4.713332 42 H 6.483698 3.238429 2.155651 13.278363 3.906370 43 H 3.362132 7.270192 8.662461 7.722973 5.756114 44 H 7.321749 2.101967 2.148289 12.593276 4.911101 45 H 4.100630 8.310304 10.010416 5.637098 7.060689 46 H 2.461287 6.309545 8.477360 5.655900 4.975750 47 H 5.844543 9.861118 11.752038 3.494828 8.900922 48 H 4.853663 8.261619 10.494688 3.498258 7.374995 11 12 13 14 15 11 C 0.000000 12 C 2.545198 0.000000 13 C 2.525636 2.526590 0.000000 14 C 1.524813 3.897454 3.044057 0.000000 15 C 1.501418 2.903312 3.864203 2.487697 0.000000 16 C 3.170913 3.081581 1.395188 3.808233 4.502287 17 C 3.566603 3.643167 1.396674 3.597068 4.897608 18 C 3.667944 4.470045 5.896688 4.267411 2.218552 19 C 4.452930 4.383383 2.452386 4.829964 5.842405 20 C 4.745606 4.801463 2.441214 4.656269 6.157991 21 C 4.802793 2.532799 3.415231 5.987454 5.414462 22 C 3.907030 4.491922 6.152749 4.790819 2.435162 23 C 5.078566 5.073254 2.795750 5.159765 6.529647 24 C 4.932654 5.644664 7.047983 5.297676 3.579864 25 C 5.599698 3.473153 4.018329 6.506847 6.183046 26 C 6.160012 6.713486 8.318928 6.603880 4.721624 27 C 5.227684 6.022360 7.115872 5.299649 4.131749 28 C 7.355832 7.885976 9.440652 7.666884 5.972103 29 C 6.591336 7.304509 8.394789 6.571214 5.515971 30 C 7.549539 8.153619 9.482740 7.660617 6.312696 31 C 8.920827 9.490096 10.786900 8.957289 7.718811 32 H 1.095673 2.798864 2.648598 2.150320 2.109907 33 H 2.852736 1.093742 3.456375 4.189124 2.645873 34 H 2.732529 1.090666 2.893445 4.202529 3.060128 35 H 2.162592 4.185662 3.498547 1.091043 2.748567 36 H 2.167689 4.226073 2.666589 1.093020 3.441478 37 H 2.163105 4.700530 3.996712 1.092173 2.729556 38 H 3.220947 2.433076 2.694011 3.770448 3.736921 39 H 3.752293 3.887351 2.132019 3.608411 4.913095 40 H 5.167691 5.061425 3.427975 5.613132 6.492768 41 H 5.627409 5.712628 3.426314 5.361961 7.010245 42 H 4.948319 2.867268 3.724262 6.210842 5.558148 43 H 4.942313 5.341893 7.146369 5.842588 3.495727 44 H 6.459067 4.456188 4.811605 7.236166 7.036449 45 H 6.337228 6.798893 8.551350 6.937533 4.842487 46 H 4.583154 5.501275 6.304610 4.501635 3.733520 47 H 8.292643 8.747921 10.409008 8.657449 6.865801 48 H 7.061493 7.801323 8.675890 6.877149 6.152302 16 17 18 19 20 16 C 0.000000 17 C 2.371333 0.000000 18 C 6.657077 6.784956 0.000000 19 C 1.385146 2.785718 8.015566 0.000000 20 C 2.757888 1.391134 8.125355 2.427397 0.000000 21 C 3.421934 4.128213 6.929196 4.132974 4.743626 22 C 6.653302 7.241799 1.376727 8.015201 8.522215 23 C 2.366238 2.385717 8.641149 1.387238 1.386611 24 C 7.940642 7.776354 1.463754 9.286382 9.144460 25 C 4.576050 4.117718 7.418639 5.163460 4.748511 26 C 9.132664 9.114632 2.503429 10.497762 10.483869 27 C 8.183450 7.605584 2.482005 9.470386 8.965068 28 C 10.342298 10.125157 3.772542 11.696591 11.503050 29 C 9.510867 8.784383 3.759204 10.779862 10.131028 30 C 10.520983 9.985497 4.270396 11.833761 11.351343 31 C 11.868955 11.208675 5.693625 13.166061 12.562528 32 H 2.769170 3.869581 4.307194 4.003622 4.843890 33 H 4.138033 4.462954 3.705645 5.460448 5.715440 34 H 2.956142 4.195692 4.734344 4.239907 5.198380 35 H 4.526863 3.780582 4.085215 5.542842 4.933221 36 H 3.330170 2.974779 5.334726 4.114845 3.817918 37 H 4.541128 4.604480 4.287002 5.506334 5.555727 38 H 3.978603 2.851436 4.927543 5.025536 4.164897 39 H 3.353146 1.084739 6.558759 3.870422 2.147969 40 H 2.153526 3.868400 8.681286 1.082738 3.413032 41 H 3.841452 2.165304 8.882924 3.402291 1.083656 42 H 3.336573 4.629604 7.166146 3.980411 5.132846 43 H 7.567168 8.272986 2.221431 8.921233 9.542498 44 H 5.455090 4.644517 8.151556 5.917658 5.157957 45 H 9.224844 9.476544 2.733768 10.598896 10.826055 46 H 7.447020 6.676597 2.674408 8.682804 8.016405 47 H 11.259846 11.141643 4.647608 12.625728 12.520846 48 H 9.875017 8.898230 4.628667 11.084861 10.204804 21 22 23 24 25 21 C 0.000000 22 C 6.837177 0.000000 23 C 4.722855 8.834504 0.000000 24 C 8.030156 2.531696 9.798016 0.000000 25 C 2.087439 7.670776 5.216044 8.243558 0.000000 26 C 9.018375 3.010266 11.086097 1.404662 9.297840 27 C 8.350260 3.777383 9.788763 1.403971 8.247373 28 C 10.137443 4.392953 12.200481 2.426533 10.222114 29 C 9.545877 4.954074 11.029194 2.426866 9.272637 30 C 10.385266 5.209801 12.183258 2.806746 10.217745 31 C 11.656552 6.608663 13.455319 4.229987 11.354088 32 H 4.772469 4.219605 4.870180 5.680659 5.928010 33 H 3.258749 3.783650 6.105678 4.777015 3.893709 34 H 2.649660 4.445080 5.188030 6.043638 4.134830 35 H 6.318135 4.898634 5.682327 4.868822 6.509491 36 H 5.952888 5.808741 4.291847 6.365560 6.447330 37 H 6.868814 4.712814 5.928864 5.300378 7.531555 38 H 3.746882 5.581870 5.065849 5.670927 3.232811 39 H 4.606622 7.205011 3.373035 7.382575 4.170631 40 H 4.605282 8.535024 2.162950 10.013709 5.879101 41 H 5.563447 9.386593 2.145090 9.803407 5.237073 42 H 1.081282 6.879408 4.830263 8.375665 3.148333 43 H 7.549205 1.080727 9.803166 2.937803 8.445114 44 H 3.131975 8.512489 5.758012 8.850787 1.080960 45 H 9.052846 2.703485 11.308082 2.164318 9.542730 46 H 7.805241 4.050646 8.902251 2.148094 7.611142 47 H 10.949501 5.049464 13.181025 3.409783 11.087514 48 H 9.961748 5.899182 11.202399 3.410439 9.492076 26 27 28 29 30 26 C 0.000000 27 C 2.414861 0.000000 28 C 1.383473 2.789133 0.000000 29 C 2.789252 1.384621 2.428302 0.000000 30 C 2.413456 2.413366 1.404896 1.403712 0.000000 31 C 3.714442 3.714781 2.451133 2.450392 1.423241 32 H 6.799147 6.142053 8.067730 7.520164 8.391559 33 H 5.778759 5.210191 6.919967 6.451322 7.219895 34 H 7.006453 6.617480 8.266596 7.938983 8.688068 35 H 6.238355 4.611045 7.168819 5.800651 6.988982 36 H 7.685473 6.298430 8.735010 7.537169 8.677856 37 H 6.512966 5.405367 7.581012 6.648837 7.647706 38 H 6.940646 5.455127 7.839209 6.553760 7.677180 39 H 8.749499 7.037218 9.653828 8.125952 9.383548 40 H 11.168467 10.301003 12.414294 11.636724 12.637697 41 H 11.169618 9.489996 12.114557 10.577801 11.852617 42 H 9.303640 8.839977 10.498271 10.088637 10.864723 43 H 2.893891 4.317329 4.226804 5.309999 5.280222 44 H 9.906507 8.720653 10.732387 9.643431 10.617980 45 H 1.085402 3.404304 2.130787 3.874599 3.391200 46 H 3.394318 1.084491 3.873558 2.145877 3.399489 47 H 2.146046 3.873815 1.084692 3.410698 2.159807 48 H 3.874092 2.147689 3.410764 1.084853 2.158440 31 32 33 34 35 31 C 0.000000 32 H 9.786925 0.000000 33 H 8.544784 3.308746 0.000000 34 H 10.062875 2.560716 1.776596 0.000000 35 H 8.222905 3.060359 4.293855 4.716585 0.000000 36 H 9.948160 2.495983 4.741563 4.508331 1.773072 37 H 8.939724 2.485511 4.914618 4.840006 1.770675 38 H 8.862629 4.030243 2.559611 3.493003 3.467885 39 H 10.539947 4.322831 4.494770 4.647815 3.467677 40 H 13.995572 4.533444 6.143049 4.712452 6.422670 41 H 13.000642 5.821309 6.562060 6.199825 5.488792 42 H 12.180091 4.680631 3.651713 2.544477 6.702167 43 H 6.607611 5.156028 4.588638 5.198737 5.964259 44 H 11.671389 6.869891 4.782343 5.186786 7.122946 45 H 4.579825 6.824907 5.877581 6.931858 6.730862 46 H 4.593366 5.580718 4.813623 6.188015 3.699967 47 H 2.674490 8.943493 7.759076 9.063680 8.205581 48 H 2.673132 8.053326 7.006259 8.528440 5.989323 36 37 38 39 40 36 H 0.000000 37 H 1.770937 0.000000 38 H 3.971820 4.806157 0.000000 39 H 3.137881 4.664649 2.374124 0.000000 40 H 4.923377 6.164226 6.003487 4.953079 0.000000 41 H 4.490778 6.256137 4.714910 2.498510 4.300534 42 H 6.164572 6.983314 4.558192 5.272190 4.216123 43 H 6.855600 5.695952 6.552824 8.255179 9.376038 44 H 7.139585 8.293338 3.754117 4.535439 6.662336 45 H 8.020020 6.786673 7.387631 9.222815 11.183217 46 H 5.434527 4.726571 4.644415 6.055852 9.562453 47 H 9.735580 8.525977 8.832476 10.696425 13.306686 48 H 7.760517 7.012873 6.723163 8.138917 11.996220 41 42 43 44 45 41 H 0.000000 42 H 6.042275 0.000000 43 H 10.425423 7.525559 0.000000 44 H 5.442748 4.164712 9.288788 0.000000 45 H 11.586222 9.223579 2.216958 10.226381 0.000000 46 H 8.492373 8.348014 4.798574 8.058801 4.297710 47 H 13.155075 11.268089 4.670280 11.604092 2.454415 48 H 10.546016 10.583467 6.335007 9.761979 4.959418 46 47 48 46 H 0.000000 47 H 4.958249 0.000000 48 H 2.478775 4.306037 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): 0.2928343 0.0606310 0.0594029 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 3101.5546032137 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000668 -0.000166 -0.001817 Rot= 1.000000 -0.000194 0.000074 0.000013 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3389 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3528 234. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29020396 A.U. after 10 cycles NFock= 10 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 -0.000074038 0.000037533 -0.000077029 2 9 0.000088754 0.000158978 0.000057744 3 9 0.000102628 0.000033269 0.000044922 4 8 -0.000051588 0.000382039 -0.000036683 5 7 0.000103927 0.000056580 0.000142545 6 7 -0.000063852 -0.000031239 0.000163129 7 7 -0.000113979 -0.000115676 -0.000031936 8 7 0.000362028 -0.000203787 -0.000045474 9 7 -0.000180108 -0.000006889 -0.000087270 10 6 0.000069182 -0.000073232 0.000031770 11 6 0.000029889 -0.000055308 -0.000055074 12 6 -0.000156415 0.000036347 0.000023315 13 6 -0.000074555 -0.000036904 -0.000073464 14 6 0.000004742 -0.000085712 -0.000088892 15 6 -0.000027156 0.000085427 0.000046676 16 6 -0.000022659 -0.000032450 0.000009474 17 6 -0.000027337 0.000053405 0.000005935 18 6 -0.000083961 0.000006330 0.000011985 19 6 0.000089986 0.000025888 0.000034326 20 6 0.000004588 -0.000028473 0.000045849 21 6 -0.000130670 -0.000154746 0.000161054 22 6 0.000123337 -0.000009004 -0.000001931 23 6 -0.000140226 -0.000022379 -0.000123650 24 6 0.000097662 -0.000014055 0.000046449 25 6 -0.000005035 0.000297316 -0.000247797 26 6 0.000029605 0.000046543 -0.000081042 27 6 0.000019180 -0.000014665 -0.000173114 28 6 -0.000098193 -0.000027784 0.000024267 29 6 -0.000054247 -0.000025706 0.000169930 30 6 -0.000098261 0.000027658 -0.000231546 31 6 0.000300852 0.000002153 0.000242853 32 1 0.000005150 -0.000020980 -0.000001298 33 1 0.000042903 -0.000052694 0.000031538 34 1 -0.000095518 -0.000096334 0.000068432 35 1 -0.000005725 0.000019881 0.000023837 36 1 0.000023027 -0.000017531 0.000004225 37 1 0.000015528 0.000000812 -0.000024956 38 1 -0.000055262 -0.000114311 -0.000057472 39 1 0.000018295 -0.000008279 0.000020918 40 1 -0.000013528 -0.000007001 -0.000008438 41 1 -0.000013019 0.000003831 -0.000005414 42 1 -0.000027913 -0.000059874 0.000023996 43 1 0.000042015 -0.000029238 -0.000000558 44 1 0.000005125 0.000046454 -0.000034247 45 1 -0.000015845 0.000006282 0.000050730 46 1 0.000008878 0.000008585 0.000024121 47 1 0.000032286 0.000001101 0.000015050 48 1 0.000009525 0.000007841 -0.000037785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382039 RMS 0.000094111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348239 RMS 0.000078060 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= -3.14D-06 DEPred=-1.17D-05 R= 2.68D-01 Trust test= 2.68D-01 RLast= 4.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00251 0.00432 0.00450 0.00682 0.00788 Eigenvalues --- 0.00911 0.01133 0.01257 0.01464 0.01603 Eigenvalues --- 0.01674 0.01708 0.01759 0.01801 0.01946 Eigenvalues --- 0.01999 0.02044 0.02046 0.02121 0.02129 Eigenvalues --- 0.02150 0.02171 0.02172 0.02176 0.02192 Eigenvalues --- 0.02208 0.02215 0.02230 0.02237 0.02257 Eigenvalues --- 0.02261 0.02272 0.02314 0.02370 0.02445 Eigenvalues --- 0.02480 0.02521 0.02903 0.03840 0.04759 Eigenvalues --- 0.04941 0.05383 0.05523 0.05634 0.05677 Eigenvalues --- 0.05919 0.06612 0.07437 0.09278 0.12684 Eigenvalues --- 0.14917 0.15740 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16010 0.16041 0.16780 Eigenvalues --- 0.17280 0.18668 0.19570 0.21786 0.21948 Eigenvalues --- 0.22349 0.22563 0.22754 0.23421 0.23658 Eigenvalues --- 0.24058 0.24149 0.24618 0.24803 0.24865 Eigenvalues --- 0.24982 0.24999 0.25000 0.25000 0.25392 Eigenvalues --- 0.26247 0.27713 0.28086 0.28771 0.29370 Eigenvalues --- 0.30194 0.32067 0.32732 0.33609 0.34051 Eigenvalues --- 0.34327 0.34488 0.34543 0.34814 0.35087 Eigenvalues --- 0.35223 0.35373 0.35378 0.35414 0.35497 Eigenvalues --- 0.35548 0.35660 0.35795 0.35896 0.36135 Eigenvalues --- 0.36611 0.38852 0.41359 0.41497 0.42236 Eigenvalues --- 0.42824 0.42926 0.43731 0.44919 0.45360 Eigenvalues --- 0.46393 0.46678 0.46923 0.47033 0.47159 Eigenvalues --- 0.47559 0.48009 0.48422 0.48535 0.51179 Eigenvalues --- 0.52090 0.52736 0.54228 0.55593 0.58673 Eigenvalues --- 0.60732 0.64156 1.22015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.98018607D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90904 0.15964 -0.25455 0.04785 0.13802 Iteration 1 RMS(Cart)= 0.00694792 RMS(Int)= 0.00001160 Iteration 2 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31789 -0.00004 0.00087 -0.00122 -0.00035 3.31755 R2 3.23163 0.00011 0.00085 -0.00076 0.00009 3.23172 R3 2.56405 0.00005 0.00078 -0.00086 -0.00008 2.56397 R4 2.54063 -0.00011 -0.00107 0.00116 0.00009 2.54073 R5 2.66871 0.00012 -0.00119 0.00136 0.00017 2.66888 R6 1.84070 -0.00009 -0.00005 0.00003 -0.00002 1.84067 R7 2.57199 0.00015 -0.00050 0.00049 -0.00000 2.57199 R8 2.73856 -0.00020 -0.00057 0.00062 0.00005 2.73861 R9 2.54273 -0.00010 0.00082 -0.00093 -0.00011 2.54263 R10 2.45954 -0.00010 -0.00090 0.00093 0.00003 2.45957 R11 2.60423 -0.00003 -0.00066 0.00052 -0.00013 2.60409 R12 2.50927 -0.00005 0.00028 -0.00026 0.00002 2.50929 R13 2.50488 0.00003 -0.00122 0.00124 0.00002 2.50490 R14 2.56184 0.00005 -0.00052 0.00045 -0.00006 2.56178 R15 2.21017 -0.00013 -0.00027 0.00022 -0.00005 2.21011 R16 2.94431 0.00008 -0.00020 -0.00006 -0.00027 2.94405 R17 2.92139 -0.00011 -0.00006 -0.00004 -0.00010 2.92129 R18 2.89026 -0.00004 -0.00001 -0.00027 -0.00029 2.88998 R19 2.88148 0.00011 -0.00014 0.00010 -0.00003 2.88145 R20 2.83727 0.00003 -0.00037 0.00039 0.00002 2.83729 R21 2.07052 0.00001 0.00056 -0.00045 0.00011 2.07063 R22 2.06687 0.00003 0.00017 -0.00016 0.00001 2.06688 R23 2.06106 0.00013 0.00015 0.00001 0.00016 2.06122 R24 2.63652 -0.00011 -0.00019 0.00013 -0.00005 2.63647 R25 2.63933 -0.00004 -0.00025 0.00006 -0.00019 2.63914 R26 2.06177 -0.00002 -0.00011 0.00006 -0.00005 2.06172 R27 2.06551 -0.00002 0.00008 -0.00004 0.00004 2.06555 R28 2.06391 0.00000 0.00007 -0.00004 0.00003 2.06394 R29 2.61755 -0.00005 -0.00005 0.00008 0.00003 2.61758 R30 2.62886 0.00002 -0.00014 0.00024 0.00009 2.62896 R31 2.04986 -0.00001 0.00012 -0.00010 0.00002 2.04988 R32 2.60164 -0.00004 0.00004 0.00000 0.00004 2.60168 R33 2.76609 0.00006 -0.00001 0.00000 -0.00001 2.76609 R34 2.62150 0.00006 0.00009 -0.00012 -0.00003 2.62147 R35 2.04608 0.00001 -0.00001 -0.00001 -0.00002 2.04606 R36 2.62031 0.00000 0.00002 -0.00009 -0.00007 2.62024 R37 2.04781 0.00001 -0.00002 -0.00002 -0.00004 2.04778 R38 2.04333 0.00005 0.00015 -0.00010 0.00006 2.04338 R39 2.04228 0.00003 -0.00001 0.00001 -0.00001 2.04227 R40 2.65443 -0.00005 -0.00049 0.00042 -0.00007 2.65436 R41 2.65312 0.00008 -0.00050 0.00034 -0.00016 2.65296 R42 2.04272 0.00006 -0.00007 0.00011 0.00004 2.04276 R43 2.61439 -0.00007 0.00013 -0.00011 0.00002 2.61441 R44 2.05111 0.00005 0.00032 -0.00025 0.00007 2.05118 R45 2.61656 -0.00005 0.00018 -0.00008 0.00009 2.61665 R46 2.04939 -0.00002 0.00018 -0.00013 0.00005 2.04944 R47 2.65487 0.00001 -0.00043 0.00032 -0.00011 2.65476 R48 2.04977 0.00003 0.00012 -0.00010 0.00002 2.04979 R49 2.65263 -0.00002 -0.00031 0.00025 -0.00006 2.65257 R50 2.05008 0.00004 0.00008 -0.00009 -0.00000 2.05007 R51 2.68954 0.00004 0.00067 -0.00052 0.00015 2.68969 A1 1.55796 0.00004 -0.00063 0.00068 0.00004 1.55800 A2 1.86427 0.00000 -0.00012 -0.00000 -0.00012 1.86416 A3 2.09134 -0.00021 -0.00066 0.00053 -0.00013 2.09121 A4 1.91204 0.00009 -0.00019 0.00022 0.00003 1.91208 A5 2.26812 0.00012 0.00064 -0.00061 0.00003 2.26815 A6 1.95027 0.00010 0.00056 -0.00054 0.00002 1.95028 A7 1.78001 0.00012 -0.00089 0.00091 0.00002 1.78003 A8 1.78460 0.00034 -0.00091 0.00099 0.00009 1.78468 A9 1.86357 0.00008 -0.00022 0.00035 0.00012 1.86369 A10 1.89929 0.00003 -0.00075 0.00080 0.00005 1.89934 A11 1.93314 -0.00001 -0.00013 0.00028 0.00016 1.93330 A12 1.92272 -0.00011 0.00027 -0.00016 0.00011 1.92283 A13 1.91584 0.00011 -0.00067 0.00076 0.00009 1.91592 A14 1.92823 -0.00009 0.00145 -0.00195 -0.00050 1.92773 A15 1.93798 0.00011 -0.00070 0.00062 -0.00008 1.93790 A16 1.95804 -0.00013 -0.00067 0.00052 -0.00014 1.95789 A17 1.85023 0.00000 0.00002 0.00014 0.00017 1.85040 A18 1.92994 0.00003 -0.00041 0.00048 0.00008 1.93002 A19 1.90573 -0.00002 0.00142 -0.00144 -0.00002 1.90571 A20 1.87865 0.00001 0.00045 -0.00045 0.00000 1.87865 A21 1.93327 -0.00019 0.00008 -0.00023 -0.00015 1.93312 A22 1.89964 -0.00000 0.00014 -0.00019 -0.00005 1.89960 A23 1.87531 0.00016 0.00064 -0.00047 0.00017 1.87548 A24 1.89851 0.00005 -0.00148 0.00146 -0.00002 1.89849 A25 1.95648 -0.00001 0.00050 -0.00058 -0.00008 1.95640 A26 1.89963 -0.00001 0.00014 -0.00001 0.00013 1.89976 A27 2.14048 -0.00035 0.00102 -0.00156 -0.00054 2.13994 A28 2.11307 0.00027 -0.00091 0.00126 0.00036 2.11342 A29 2.02959 0.00008 -0.00009 0.00027 0.00018 2.02977 A30 1.92735 -0.00005 -0.00138 0.00130 -0.00007 1.92728 A31 1.93237 0.00003 0.00005 -0.00008 -0.00003 1.93234 A32 1.92689 0.00003 0.00038 -0.00030 0.00009 1.92697 A33 1.89453 0.00001 0.00037 -0.00037 -0.00000 1.89453 A34 1.89186 0.00000 0.00019 -0.00021 -0.00001 1.89185 A35 1.88976 -0.00002 0.00041 -0.00038 0.00003 1.88979 A36 1.98709 -0.00006 0.00011 -0.00007 0.00004 1.98713 A37 2.11080 0.00008 0.00027 -0.00014 0.00013 2.11093 A38 2.18528 -0.00001 -0.00039 0.00022 -0.00017 2.18511 A39 2.07766 -0.00014 0.00020 -0.00040 -0.00020 2.07745 A40 2.04510 0.00015 -0.00020 0.00050 0.00029 2.04540 A41 2.16037 -0.00001 0.00002 -0.00011 -0.00010 2.16027 A42 2.13366 -0.00006 -0.00001 -0.00009 -0.00010 2.13356 A43 2.05785 -0.00000 -0.00119 0.00130 0.00011 2.05797 A44 2.09166 0.00006 0.00120 -0.00121 -0.00001 2.09164 A45 2.00132 -0.00001 -0.00025 0.00024 -0.00001 2.00131 A46 2.08197 0.00004 -0.00094 0.00082 -0.00013 2.08184 A47 2.19989 -0.00003 0.00120 -0.00106 0.00014 2.20003 A48 2.04534 -0.00001 0.00032 -0.00034 -0.00002 2.04532 A49 2.11257 0.00002 0.00017 -0.00016 0.00001 2.11258 A50 2.12527 -0.00001 -0.00049 0.00050 0.00001 2.12528 A51 2.06611 0.00000 0.00042 -0.00043 -0.00000 2.06611 A52 2.12199 0.00001 0.00030 -0.00034 -0.00004 2.12195 A53 2.09509 -0.00001 -0.00072 0.00076 0.00004 2.09513 A54 1.93179 -0.00025 0.00072 -0.00077 -0.00006 1.93173 A55 2.13672 0.00011 -0.00025 0.00042 0.00017 2.13689 A56 2.21461 0.00014 -0.00045 0.00035 -0.00011 2.21451 A57 1.92810 -0.00007 0.00022 -0.00030 -0.00009 1.92801 A58 2.10415 0.00006 0.00026 -0.00022 0.00004 2.10418 A59 2.25092 0.00001 -0.00048 0.00053 0.00005 2.25097 A60 2.06813 -0.00001 0.00023 -0.00030 -0.00007 2.06807 A61 2.08376 0.00003 0.00042 -0.00040 0.00002 2.08378 A62 2.13129 -0.00002 -0.00066 0.00070 0.00005 2.13133 A63 2.12140 -0.00006 0.00089 -0.00074 0.00016 2.12156 A64 2.09203 0.00005 -0.00086 0.00080 -0.00006 2.09196 A65 2.06975 0.00001 -0.00003 -0.00006 -0.00009 2.06966 A66 2.01613 -0.00030 0.00125 -0.00134 -0.00009 2.01604 A67 2.11514 0.00014 -0.00045 0.00053 0.00008 2.11521 A68 2.15188 0.00016 -0.00080 0.00081 0.00001 2.15189 A69 2.11162 0.00001 0.00008 -0.00002 0.00006 2.11168 A70 2.09761 -0.00001 -0.00043 0.00039 -0.00004 2.09757 A71 2.07396 0.00001 0.00036 -0.00037 -0.00002 2.07394 A72 2.11153 -0.00005 -0.00043 0.00041 -0.00002 2.11151 A73 2.07346 0.00001 -0.00095 0.00089 -0.00005 2.07340 A74 2.09820 0.00004 0.00138 -0.00130 0.00007 2.09827 A75 2.09244 0.00002 0.00044 -0.00032 0.00012 2.09255 A76 2.09991 -0.00000 0.00058 -0.00055 0.00003 2.09994 A77 2.09084 -0.00002 -0.00101 0.00087 -0.00014 2.09069 A78 2.09236 0.00004 0.00090 -0.00072 0.00017 2.09253 A79 2.10070 -0.00001 0.00014 -0.00017 -0.00003 2.10066 A80 2.09013 -0.00003 -0.00103 0.00089 -0.00014 2.08999 A81 2.08868 -0.00003 -0.00095 0.00071 -0.00024 2.08844 A82 2.09705 -0.00007 0.00023 -0.00017 0.00006 2.09712 A83 2.09745 0.00010 0.00072 -0.00054 0.00017 2.09763 A84 3.13838 0.00035 0.00116 0.00289 0.00404 3.14242 A85 3.14227 -0.00002 0.00008 -0.00029 -0.00021 3.14207 D1 0.00757 -0.00001 -0.00003 -0.00010 -0.00013 0.00744 D2 -3.13069 -0.00001 0.00191 -0.00158 0.00033 -3.13036 D3 -0.00693 0.00001 -0.00004 0.00026 0.00022 -0.00671 D4 3.14052 0.00002 0.00012 0.00010 0.00022 3.14074 D5 -2.87617 0.00001 0.00363 -0.00518 -0.00155 -2.87772 D6 -0.80118 -0.00005 0.00343 -0.00475 -0.00132 -0.80250 D7 1.32175 -0.00015 0.00465 -0.00647 -0.00182 1.31994 D8 3.00778 0.00004 -0.00032 0.00014 -0.00018 3.00760 D9 0.01397 0.00006 0.00093 -0.00070 0.00023 0.01420 D10 -1.03262 0.00002 0.00198 -0.00113 0.00085 -1.03177 D11 1.05389 -0.00003 0.00030 0.00040 0.00070 1.05459 D12 3.10823 0.00004 0.00090 0.00003 0.00093 3.10916 D13 1.92696 -0.00001 0.00032 0.00001 0.00033 1.92729 D14 -2.26971 -0.00007 -0.00136 0.00154 0.00018 -2.26953 D15 -0.21537 0.00001 -0.00076 0.00117 0.00041 -0.21496 D16 -0.02062 -0.00006 -0.00095 0.00079 -0.00015 -0.02078 D17 3.13275 -0.00005 -0.00190 0.00138 -0.00052 3.13223 D18 -2.99479 -0.00000 0.00063 -0.00030 0.00034 -2.99445 D19 0.15858 0.00001 -0.00032 0.00029 -0.00003 0.15855 D20 -0.00587 0.00001 0.00009 -0.00009 -0.00000 -0.00587 D21 3.13222 0.00001 -0.00195 0.00147 -0.00048 3.13174 D22 0.00034 0.00000 -0.00012 0.00030 0.00018 0.00052 D23 3.14064 -0.00001 0.00034 -0.00038 -0.00004 3.14061 D24 -0.00336 -0.00004 -0.00068 0.00044 -0.00024 -0.00360 D25 3.12954 -0.00002 -0.00058 0.00044 -0.00014 3.12939 D26 0.01708 0.00003 0.00047 -0.00047 0.00001 0.01708 D27 -3.13695 0.00002 0.00149 -0.00109 0.00040 -3.13655 D28 -0.00840 0.00000 0.00015 0.00000 0.00016 -0.00824 D29 -3.14109 -0.00001 0.00005 0.00000 0.00005 -3.14104 D30 -0.95611 0.00001 0.00689 -0.00589 0.00101 -0.95511 D31 1.21336 0.00004 0.00534 -0.00440 0.00094 1.21431 D32 -3.02387 -0.00002 0.00555 -0.00458 0.00097 -3.02290 D33 -3.01580 -0.00002 0.00777 -0.00695 0.00082 -3.01498 D34 -0.84632 0.00001 0.00622 -0.00547 0.00075 -0.84557 D35 1.19963 -0.00005 0.00642 -0.00564 0.00078 1.20041 D36 1.14030 0.00010 0.00623 -0.00492 0.00132 1.14162 D37 -2.97341 0.00013 0.00469 -0.00343 0.00125 -2.97215 D38 -0.92746 0.00007 0.00489 -0.00361 0.00128 -0.92618 D39 1.28299 -0.00018 -0.00384 -0.00472 -0.00856 1.27443 D40 -0.80419 -0.00009 -0.00314 -0.00526 -0.00840 -0.81259 D41 -2.90573 -0.00011 -0.00264 -0.00586 -0.00850 -2.91423 D42 -2.96266 -0.00012 -0.00439 -0.00393 -0.00832 -2.97098 D43 1.23335 -0.00004 -0.00369 -0.00447 -0.00816 1.22518 D44 -0.86819 -0.00005 -0.00319 -0.00507 -0.00826 -0.87645 D45 -0.84293 -0.00012 -0.00411 -0.00436 -0.00847 -0.85140 D46 -2.93012 -0.00004 -0.00341 -0.00490 -0.00831 -2.93843 D47 1.25153 -0.00005 -0.00291 -0.00550 -0.00841 1.24312 D48 -3.06643 0.00018 -0.00484 0.01146 0.00662 -3.05981 D49 0.06399 0.00014 -0.00233 0.00822 0.00589 0.06987 D50 1.16320 0.00003 -0.00408 0.01039 0.00632 1.16951 D51 -1.98957 -0.00002 -0.00157 0.00716 0.00559 -1.98398 D52 -0.96060 0.00015 -0.00491 0.01136 0.00645 -0.95415 D53 2.16982 0.00011 -0.00240 0.00812 0.00572 2.17554 D54 1.11838 -0.00004 -0.00062 -0.00037 -0.00099 1.11740 D55 -0.98040 -0.00004 -0.00021 -0.00071 -0.00092 -0.98132 D56 -3.07291 -0.00006 -0.00101 0.00002 -0.00099 -3.07390 D57 -1.06695 0.00002 0.00105 -0.00185 -0.00080 -1.06775 D58 3.11745 0.00002 0.00145 -0.00218 -0.00073 3.11672 D59 1.02494 0.00001 0.00065 -0.00146 -0.00081 1.02414 D60 -3.13086 0.00001 -0.00014 -0.00071 -0.00084 -3.13170 D61 1.05354 0.00001 0.00027 -0.00104 -0.00077 1.05277 D62 -1.03897 -0.00000 -0.00053 -0.00031 -0.00085 -1.03981 D63 1.78592 -0.00007 0.00034 -0.00186 -0.00152 1.78440 D64 -1.35194 -0.00007 0.00251 -0.00352 -0.00101 -1.35295 D65 -2.32333 -0.00000 -0.00136 -0.00031 -0.00167 -2.32500 D66 0.82199 -0.00000 0.00081 -0.00197 -0.00116 0.82083 D67 -0.24297 -0.00000 0.00041 -0.00205 -0.00164 -0.24462 D68 2.90235 -0.00001 0.00258 -0.00371 -0.00113 2.90122 D69 -0.00220 0.00007 0.00006 0.00021 0.00026 -0.00194 D70 3.12775 -0.00001 0.00121 -0.00168 -0.00047 3.12728 D71 -3.13312 0.00011 -0.00233 0.00329 0.00096 -3.13216 D72 -0.00316 0.00003 -0.00118 0.00141 0.00023 -0.00294 D73 -3.12986 0.00000 -0.00120 0.00160 0.00040 -3.12946 D74 0.01763 0.00003 -0.00131 0.00203 0.00072 0.01835 D75 0.00124 -0.00004 0.00116 -0.00145 -0.00029 0.00094 D76 -3.13446 -0.00002 0.00105 -0.00102 0.00003 -3.13442 D77 3.13338 -0.00008 0.00150 -0.00227 -0.00077 3.13261 D78 -0.00627 -0.00007 0.00128 -0.00191 -0.00062 -0.00689 D79 0.00322 0.00000 0.00036 -0.00041 -0.00005 0.00317 D80 -3.13642 0.00002 0.00015 -0.00005 0.00010 -3.13632 D81 0.00045 0.00003 -0.00035 0.00053 0.00018 0.00064 D82 -3.14047 0.00001 -0.00047 0.00055 0.00008 -3.14039 D83 3.13603 0.00000 -0.00024 0.00010 -0.00015 3.13589 D84 -0.00489 -0.00001 -0.00037 0.00012 -0.00025 -0.00514 D85 0.00535 -0.00001 0.00010 -0.00037 -0.00027 0.00508 D86 3.14046 -0.00002 -0.00007 -0.00021 -0.00028 3.14018 D87 -3.13484 -0.00000 -0.00040 0.00036 -0.00004 -3.13488 D88 0.00026 -0.00001 -0.00057 0.00053 -0.00005 0.00021 D89 -3.10158 -0.00005 0.00157 -0.00405 -0.00248 -3.10405 D90 0.03934 -0.00004 0.00183 -0.00420 -0.00237 0.03697 D91 0.03856 -0.00006 0.00209 -0.00481 -0.00272 0.03584 D92 -3.10371 -0.00005 0.00236 -0.00497 -0.00261 -3.10632 D93 3.14103 0.00001 -0.00025 0.00035 0.00010 3.14112 D94 -0.00133 -0.00002 0.00054 -0.00061 -0.00007 -0.00140 D95 -0.00253 -0.00001 -0.00003 -0.00002 -0.00005 -0.00258 D96 3.13830 -0.00004 0.00076 -0.00098 -0.00022 3.13808 D97 3.14041 -0.00002 0.00025 -0.00041 -0.00016 3.14025 D98 -0.00042 0.00001 -0.00055 0.00056 0.00001 -0.00041 D99 -0.00185 -0.00001 0.00038 -0.00043 -0.00006 -0.00190 D100 3.14052 0.00002 -0.00042 0.00054 0.00011 3.14063 D101 -3.14097 0.00000 0.00018 -0.00021 -0.00002 -3.14100 D102 0.00395 -0.00001 0.00045 -0.00065 -0.00021 0.00375 D103 0.00129 -0.00000 -0.00008 -0.00005 -0.00013 0.00116 D104 -3.13697 -0.00001 0.00019 -0.00050 -0.00031 -3.13728 D105 -3.14157 -0.00000 -0.00023 0.00022 -0.00000 -3.14157 D106 0.00042 0.00000 0.00011 -0.00007 0.00005 0.00046 D107 -0.00063 0.00000 0.00003 0.00007 0.00010 -0.00053 D108 3.14135 0.00001 0.00037 -0.00022 0.00015 3.14150 D109 -0.00107 0.00000 0.00007 0.00000 0.00007 -0.00100 D110 -3.14078 -0.00000 0.00009 -0.00011 -0.00003 -3.14081 D111 3.13724 0.00001 -0.00020 0.00045 0.00025 3.13749 D112 -0.00248 0.00001 -0.00018 0.00033 0.00015 -0.00233 D113 -0.00023 -0.00000 0.00003 -0.00004 -0.00001 -0.00024 D114 -3.14152 -0.00000 0.00011 -0.00012 -0.00001 -3.14153 D115 3.14097 -0.00000 -0.00032 0.00025 -0.00006 3.14090 D116 -0.00032 -0.00000 -0.00024 0.00018 -0.00006 -0.00038 D117 0.00018 0.00000 -0.00001 0.00003 0.00002 0.00020 D118 -3.14042 -0.00000 -0.00009 0.00002 -0.00007 -3.14049 D119 3.13991 0.00000 -0.00002 0.00014 0.00012 3.14002 D120 -0.00070 0.00000 -0.00011 0.00014 0.00003 -0.00067 D121 0.00046 -0.00000 -0.00004 -0.00001 -0.00005 0.00042 D122 3.14107 0.00000 0.00004 -0.00000 0.00004 3.14111 D123 -3.14143 -0.00000 -0.00012 0.00007 -0.00005 -3.14148 D124 -0.00083 0.00000 -0.00004 0.00007 0.00004 -0.00079 Item Value Threshold Converged? Maximum Force 0.000348 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.050502 0.000006 NO RMS Displacement 0.006952 0.000004 NO Predicted change in Energy=-8.657073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763785 -1.451565 2.598881 2 9 0 -3.563618 -1.054944 1.719473 3 9 0 -6.946342 -1.001054 -1.525149 4 8 0 -0.805357 0.387337 -1.191565 5 7 0 -2.254285 2.000311 0.855549 6 7 0 1.599160 -1.024136 0.202291 7 7 0 -2.020200 2.784632 -0.231866 8 7 0 -3.922956 3.429177 0.824335 9 7 0 8.784194 0.605581 -1.742780 10 6 0 -1.524750 -0.151188 -0.102029 11 6 0 -0.843603 -1.504191 0.262032 12 6 0 -1.433205 0.829304 1.089611 13 6 0 -2.985739 -0.393597 -0.483521 14 6 0 -0.763591 -2.421167 -0.953597 15 6 0 0.516835 -1.309262 0.866602 16 6 0 -3.940049 -0.831313 0.435267 17 6 0 -3.437600 -0.170259 -1.785963 18 6 0 2.689737 -0.894425 1.034620 19 6 0 -5.272204 -1.042823 0.120146 20 6 0 -4.763860 -0.369293 -2.155844 21 6 0 -3.393453 2.390862 1.455662 22 6 0 2.419395 -1.089084 2.370458 23 6 0 -5.659261 -0.803604 -1.190330 24 6 0 3.996586 -0.575081 0.457792 25 6 0 -3.050752 3.621203 -0.195533 26 6 0 5.148033 -0.475785 1.256091 27 6 0 4.117107 -0.361134 -0.924451 28 6 0 6.377377 -0.172585 0.698586 29 6 0 5.341930 -0.057760 -1.494613 30 6 0 6.485133 0.039565 -0.685954 31 6 0 7.747359 0.350486 -1.265571 32 1 0 -1.481322 -1.968855 1.022314 33 1 0 -0.392609 1.145204 1.206430 34 1 0 -1.770172 0.374443 2.021973 35 1 0 -0.124166 -1.981676 -1.720604 36 1 0 -1.756438 -2.584799 -1.380469 37 1 0 -0.347601 -3.391063 -0.672300 38 1 0 -1.063676 1.323671 -1.264430 39 1 0 -2.715874 0.164118 -2.523515 40 1 0 -5.976866 -1.378838 0.870379 41 1 0 -5.102605 -0.193666 -3.170081 42 1 0 -3.781037 1.901593 2.338629 43 1 0 3.093654 -1.044760 3.213887 44 1 0 -3.164322 4.402038 -0.934396 45 1 0 5.085300 -0.640124 2.327183 46 1 0 3.230303 -0.437025 -1.544125 47 1 0 7.259709 -0.099335 1.325248 48 1 0 5.423516 0.105686 -2.563975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433631 0.000000 3 F 8.755378 4.687568 0.000000 4 O 4.495693 4.261728 6.304807 0.000000 5 N 4.905446 3.434429 6.057335 2.981904 0.000000 6 N 2.573751 5.381177 8.718381 3.117177 4.941970 7 N 5.805951 4.575173 6.345933 2.853750 1.361039 8 N 6.995441 4.586692 5.855585 4.799590 2.197065 9 N 9.349269 12.931087 15.813867 9.607859 11.425612 10 C 3.771378 2.879519 5.669320 1.412312 2.465385 11 C 2.836781 3.118403 6.378917 2.385852 3.824110 12 C 3.508137 2.913035 6.370389 2.406926 1.449212 13 C 4.967840 2.371605 4.140092 2.421828 2.838825 14 C 3.986616 4.105121 6.369442 2.818877 5.004462 15 C 1.755570 4.176381 7.843116 2.977028 4.316538 16 C 5.214595 1.356797 3.593026 3.736038 3.322127 17 C 6.206467 3.617544 3.615178 2.755526 3.617899 18 C 2.542953 6.292792 9.970847 4.337568 5.731921 19 C 6.537917 2.340355 2.347653 4.870181 4.348484 20 C 7.371132 4.114460 2.357991 4.143919 4.580554 21 C 5.775277 3.460077 5.745724 4.209533 1.345500 22 C 1.710150 6.018421 10.143990 5.026615 5.803671 23 C 7.485553 3.594697 1.344494 4.997872 4.862245 24 C 3.975361 7.679765 11.129294 5.167716 6.772315 25 C 6.934869 5.079038 6.189406 4.061005 2.089599 26 C 4.687948 8.743169 12.421155 6.494525 7.815740 27 C 4.984744 8.152622 11.098208 4.986202 7.024205 28 C 6.062947 10.032156 13.533397 7.448346 8.902343 29 C 6.297524 9.520164 12.324462 6.170826 8.213490 30 C 6.763685 10.390449 13.497838 7.316272 9.088355 31 C 8.182401 11.782356 14.758011 8.553116 10.356349 32 H 2.791712 2.378492 6.106771 3.303003 4.047167 33 H 3.165339 3.893477 7.417503 2.548550 2.078500 34 H 3.176171 2.313245 6.423924 3.355273 2.058727 35 H 4.441557 4.952049 6.895064 2.521137 5.199057 36 H 4.844685 3.900769 5.428101 3.126313 5.125511 37 H 3.962002 4.639051 7.069857 3.841287 5.919179 38 H 5.095756 4.561930 6.330725 0.974043 2.523828 39 H 6.399797 4.495301 4.500135 2.339656 3.873338 40 H 6.959122 2.578688 2.611735 5.840846 5.027571 41 H 8.323327 5.197886 2.599431 4.766385 5.397422 42 H 5.653919 3.028488 5.776962 4.859003 2.130785 43 H 2.443770 6.822951 11.102337 6.054850 6.590499 44 H 7.885350 6.081210 6.621636 4.663547 3.130553 45 H 4.405423 8.680159 12.638478 6.938091 7.937702 46 H 4.927221 7.562425 10.192281 4.134057 6.463726 47 H 6.756308 10.872581 14.517222 8.462653 9.754241 48 H 7.126936 10.023152 12.462641 6.384489 8.615764 6 7 8 9 10 6 N 0.000000 7 N 5.272094 0.000000 8 N 7.121285 2.269687 0.000000 9 N 7.619974 11.125019 13.267797 0.000000 10 C 3.257831 2.980162 4.407783 10.466093 0.000000 11 C 2.490203 4.474631 5.842664 10.058076 1.557922 12 C 3.663034 2.431908 3.609511 10.605081 1.545882 13 C 4.678591 3.331176 4.147585 11.879201 1.529309 14 C 2.978316 5.403731 6.882525 10.047100 2.541129 15 C 1.301550 4.939954 6.493561 8.878329 2.539184 16 C 5.547458 4.148005 4.278252 12.989031 2.566111 17 C 5.481898 3.627068 4.472713 12.246471 2.548527 18 C 1.378026 6.109251 7.903509 6.863409 4.427897 19 C 6.871880 5.034765 4.723890 14.274805 3.858469 20 C 6.817451 4.601804 4.900710 13.589362 3.841557 21 C 6.177324 2.211025 1.325536 12.716617 3.518589 22 C 2.319042 6.441101 7.939181 7.765391 4.748592 23 C 7.394099 5.199698 4.999007 14.522548 4.324838 24 C 2.452465 6.925678 8.881868 5.399784 5.565810 25 C 6.584764 1.327858 1.355634 12.310723 4.070424 26 C 3.742417 8.014231 9.885240 4.835727 6.817323 27 C 2.837107 6.931238 9.059101 4.835898 5.705349 28 C 4.878812 8.951546 10.912624 3.515477 7.942610 29 C 4.221575 7.992164 10.167318 3.514369 7.007091 30 C 5.078698 8.948870 11.049831 2.592863 8.033404 31 C 6.468737 10.119230 12.249175 1.169542 9.358286 32 H 3.324800 4.945604 5.927860 10.938660 2.137744 33 H 3.111507 2.721300 4.222070 9.654157 2.162046 34 H 4.076722 3.309277 3.924311 11.208096 2.201795 35 H 2.753953 5.341253 7.084127 9.276490 2.816400 36 H 4.025026 5.497240 6.761869 11.018835 2.758723 37 H 3.187025 6.413329 7.844664 10.025406 3.493949 38 H 3.841115 2.028678 4.119657 9.885596 1.933643 39 H 5.240370 3.550030 4.829675 11.534990 2.716944 40 H 7.613692 5.848472 5.228544 15.121356 4.719537 41 H 7.548259 5.196594 5.520138 13.982817 4.713363 42 H 6.486166 3.238480 2.155631 13.274886 3.906604 43 H 3.362090 7.258717 8.657881 7.724922 5.755296 44 H 7.309321 2.102038 2.148282 12.563185 4.910488 45 H 4.100708 8.292516 9.998322 5.638989 7.059242 46 H 2.460752 6.298324 8.469134 5.654396 4.977136 47 H 5.844494 9.841676 11.736836 3.497679 8.899806 48 H 4.853290 8.247691 10.482499 3.495484 7.376013 11 12 13 14 15 11 C 0.000000 12 C 2.545136 0.000000 13 C 2.525474 2.525984 0.000000 14 C 1.524796 3.897261 3.044660 0.000000 15 C 1.501430 2.902732 3.863845 2.487760 0.000000 16 C 3.173445 3.077350 1.395161 3.813982 4.503143 17 C 3.564054 3.644948 1.396571 3.593013 4.896017 18 C 3.667860 4.469107 5.896322 4.267250 2.218518 19 C 4.454829 4.379798 2.452311 4.835322 5.843044 20 C 4.743684 4.802382 2.441100 4.653787 6.156660 21 C 4.806030 2.532791 3.417583 5.989685 5.415557 22 C 3.907036 4.490358 6.151779 4.791158 2.435117 23 C 5.078459 5.071890 2.795605 5.161408 6.529229 24 C 4.932443 5.643946 7.047828 5.297107 3.579779 25 C 5.599155 3.473147 4.025640 6.505074 6.177806 26 C 6.159990 6.711458 8.318128 6.604130 4.721692 27 C 5.227137 6.023251 7.116593 5.297716 4.131437 28 C 7.355699 7.884280 9.440030 7.666763 5.972120 29 C 6.590811 7.305311 8.395545 6.569306 5.515718 30 C 7.549320 8.153306 9.482934 7.659689 6.312713 31 C 8.920652 9.489937 10.787245 8.956320 7.718899 32 H 1.095730 2.799382 2.648065 2.150336 2.109962 33 H 2.848609 1.093746 3.456612 4.185970 2.639503 34 H 2.735906 1.090753 2.888770 4.205075 3.065965 35 H 2.162505 4.184794 3.498710 1.091016 2.748938 36 H 2.167670 4.226331 2.667782 1.093042 3.441525 37 H 2.163165 4.700465 3.997526 1.092188 2.729353 38 H 3.221075 2.433611 2.693168 3.769679 3.737867 39 H 3.748056 3.891323 2.132006 3.599965 4.910616 40 H 5.170704 5.056560 3.427912 5.620637 6.494074 41 H 5.624587 5.714538 3.426178 5.357387 7.008386 42 H 4.953800 2.867432 3.723564 6.215303 5.563107 43 H 4.942319 5.340143 7.145199 5.843010 3.495670 44 H 6.457609 4.456209 4.820093 7.233256 7.029471 45 H 6.337456 6.795713 8.550000 6.938671 4.842718 46 H 4.582331 5.503496 6.306025 4.498526 3.733004 47 H 8.292630 8.745551 10.408047 8.657794 6.865904 48 H 7.060794 7.803009 8.677163 6.874489 6.151948 16 17 18 19 20 16 C 0.000000 17 C 2.371351 0.000000 18 C 6.657122 6.784126 0.000000 19 C 1.385162 2.785747 8.015659 0.000000 20 C 2.757894 1.391184 8.124711 2.427382 0.000000 21 C 3.423797 4.131516 6.926441 4.135638 4.747573 22 C 6.652364 7.240474 1.376750 8.014159 8.520837 23 C 2.366226 2.385725 8.640858 1.387222 1.386574 24 C 7.940802 7.775953 1.463751 9.286725 9.144335 25 C 4.584065 4.129685 7.406577 5.175678 4.764621 26 C 9.131998 9.113755 2.503503 10.497297 10.483237 27 C 8.184599 7.606066 2.481882 9.471802 8.965934 28 C 10.341786 10.124562 3.772620 11.696352 11.502766 29 C 9.511991 8.785084 3.759143 10.781356 10.132190 30 C 10.521406 9.985724 4.270567 11.834540 11.351986 31 C 11.869499 11.209161 5.693876 13.167025 12.563490 32 H 2.771997 3.866315 4.307236 4.005276 4.840903 33 H 4.133478 4.467306 3.700062 5.456915 5.718953 34 H 2.946159 4.192540 4.740852 4.229636 5.193213 35 H 4.531234 3.776818 4.085514 5.547261 4.931123 36 H 3.337629 2.969972 5.334650 4.121910 3.815005 37 H 4.548045 4.600209 4.286280 5.513068 5.552958 38 H 3.975732 2.852953 4.928863 5.022853 4.165586 39 H 3.353189 1.084749 6.557550 3.870462 2.148012 40 H 2.153538 3.868421 8.681683 1.082730 3.413003 41 H 3.841440 2.165311 8.882070 3.402268 1.083637 42 H 3.334194 4.628475 7.168617 3.976787 5.130610 43 H 7.565664 8.271671 2.221476 8.919576 9.541006 44 H 5.464951 4.658942 8.136310 5.933105 5.178422 45 H 9.223493 9.475155 2.733882 10.597692 10.824825 46 H 7.448987 6.677618 2.674201 8.685011 8.017820 47 H 11.258883 11.140785 4.647718 12.625026 12.520268 48 H 9.876729 8.899485 4.628570 11.087020 10.206607 21 22 23 24 25 21 C 0.000000 22 C 6.836379 0.000000 23 C 4.726497 8.833199 0.000000 24 C 8.025288 2.531803 9.798159 0.000000 25 C 2.087493 7.661176 5.231908 8.228038 0.000000 26 C 9.011907 3.010550 11.085579 1.404625 9.279687 27 C 8.345474 3.777375 9.789987 1.403885 8.232164 28 C 10.129834 4.393262 12.200281 2.426551 10.202053 29 C 9.539748 4.954152 11.030643 2.426821 9.255241 30 C 10.377937 5.210157 12.184073 2.806922 10.198125 31 C 11.648431 6.609105 13.456413 4.230242 11.333215 32 H 4.780290 4.219844 4.869167 5.680560 5.932538 33 H 3.258657 3.775496 6.105730 4.773351 3.893815 34 H 2.649848 4.451497 5.179933 6.050104 4.135053 35 H 6.316328 4.899307 5.683865 4.868728 6.502538 36 H 5.956565 5.808976 4.294280 6.365175 6.449324 37 H 6.872852 4.713147 5.931023 5.298945 7.530352 38 H 3.737066 5.582615 5.064602 5.672527 3.220196 39 H 4.609920 7.203643 3.373040 7.381851 4.181278 40 H 4.607300 8.534131 2.162935 10.014289 5.890561 41 H 5.567629 9.385086 2.145065 9.803174 5.254642 42 H 1.081312 6.884078 4.826942 8.376329 3.148389 43 H 7.548339 1.080723 9.801470 2.938017 8.434992 44 H 3.132045 8.500140 5.778316 8.831110 1.080981 45 H 9.046308 2.703791 11.306866 2.164290 9.524618 46 H 7.801911 4.050521 8.904151 2.148004 7.598656 47 H 10.941113 5.049823 13.180438 3.409808 11.066200 48 H 9.955826 5.899225 11.204538 3.410374 9.475315 26 27 28 29 30 26 C 0.000000 27 C 2.414688 0.000000 28 C 1.383485 2.789018 0.000000 29 C 2.789035 1.384671 2.428056 0.000000 30 C 2.413496 2.413501 1.404838 1.403679 0.000000 31 C 3.714566 3.715037 2.451197 2.450553 1.423321 32 H 6.799430 6.141421 8.067870 7.519573 8.391444 33 H 5.773109 5.210302 6.915720 6.451953 7.218511 34 H 7.012205 6.624389 8.272433 7.945764 8.694542 35 H 6.238950 4.609600 7.169055 5.799201 6.988473 36 H 7.685773 6.296917 8.734998 7.535635 8.677161 37 H 6.513028 5.401635 7.580452 6.645139 7.645629 38 H 6.940922 5.458449 7.839737 6.556914 7.679068 39 H 8.748481 7.037224 9.653109 8.126259 9.383532 40 H 11.168153 10.302689 12.414180 11.638452 12.638649 41 H 11.168982 9.490731 12.114331 10.578940 11.853310 42 H 9.303338 8.840153 10.496920 10.087683 10.863218 43 H 2.894333 4.317480 4.227323 5.310262 5.280781 44 H 9.883655 8.700984 10.706905 9.620809 10.592680 45 H 1.085440 3.404167 2.130818 3.874420 3.391239 46 H 3.394172 1.084517 3.873468 2.145988 3.399634 47 H 2.146084 3.873711 1.084704 3.410458 2.159675 48 H 3.873875 2.147712 3.410511 1.084853 2.158324 31 32 33 34 35 31 C 0.000000 32 H 9.786843 0.000000 33 H 8.544089 3.304021 0.000000 34 H 10.069355 2.563942 1.776756 0.000000 35 H 8.222344 3.060332 4.291500 4.718846 0.000000 36 H 9.947425 2.495684 4.739726 4.509314 1.773065 37 H 8.937535 2.485903 4.910130 4.843743 1.770659 38 H 8.864616 4.030429 2.566580 3.492938 3.466424 39 H 10.540228 4.318170 4.502508 4.647585 3.459198 40 H 13.996685 4.536642 6.137396 4.700684 6.428895 41 H 13.001724 5.817316 6.567380 6.195586 5.484781 42 H 12.177853 4.690602 3.651773 2.544806 6.702974 43 H 6.608269 5.156292 4.580378 5.204959 5.965013 44 H 11.644292 6.873826 4.782520 5.187031 7.114245 45 H 4.579929 6.825594 5.869495 6.936857 6.732227 46 H 4.593643 5.579652 4.816067 6.195182 3.697236 47 H 2.674413 8.943852 7.753772 9.069104 8.206219 48 H 2.673205 8.052451 7.008842 8.535356 5.987081 36 37 38 39 40 36 H 0.000000 37 H 1.770985 0.000000 38 H 3.971086 4.805424 0.000000 39 H 3.127877 4.655644 2.378995 0.000000 40 H 4.932815 6.173940 6.000033 4.953110 0.000000 41 H 4.485204 6.250786 4.716648 2.498508 4.300498 42 H 6.169150 6.990450 4.549735 5.271987 4.211727 43 H 6.855890 5.696475 6.553487 8.254077 9.374325 44 H 7.141219 8.290660 3.741387 4.548228 6.677285 45 H 8.021086 6.788297 7.386886 9.221409 11.182105 46 H 5.432063 4.720998 4.649359 6.056203 9.564978 47 H 9.735982 8.526244 8.832334 10.695543 13.306049 48 H 7.758295 7.007958 6.727256 8.139701 11.998638 41 42 43 44 45 41 H 0.000000 42 H 6.040078 0.000000 43 H 10.423919 7.530502 0.000000 44 H 5.465869 4.164764 9.275674 0.000000 45 H 11.585018 9.223470 2.217347 10.203801 0.000000 46 H 8.493545 8.348881 4.798614 8.042359 4.297591 47 H 13.154607 11.266266 4.670845 11.577080 2.454461 48 H 10.547806 10.582279 6.335256 9.739874 4.959239 46 47 48 46 H 0.000000 47 H 4.958170 0.000000 48 H 2.478873 4.305775 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): 0.2925260 0.0606758 0.0594264 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 3101.6340107789 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000147 0.000367 0.000397 Rot= 1.000000 -0.000010 -0.000061 0.000012 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 3.44D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1356 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1356 251. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29020906 A.U. after 9 cycles NFock= 9 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 -0.000036212 0.000002174 -0.000009187 2 9 -0.000041528 -0.000072227 0.000067791 3 9 0.000139188 0.000037736 0.000048277 4 8 -0.000062334 0.000006921 0.000033727 5 7 0.000076664 -0.000147452 0.000138820 6 7 -0.000117168 -0.000039051 0.000134084 7 7 -0.000235682 0.000091338 -0.000008036 8 7 0.000350143 -0.000155910 -0.000028963 9 7 -0.000060975 -0.000011740 0.000039674 10 6 0.000065840 0.000106600 -0.000064828 11 6 0.000033888 -0.000097660 0.000003543 12 6 0.000040025 0.000059157 0.000096612 13 6 -0.000065189 0.000037254 0.000005898 14 6 -0.000016250 -0.000109926 -0.000084564 15 6 -0.000013540 0.000058999 -0.000018805 16 6 -0.000089389 0.000006246 -0.000061387 17 6 -0.000073676 0.000022628 -0.000080433 18 6 -0.000051771 -0.000013573 0.000055381 19 6 0.000118473 0.000016663 0.000090408 20 6 0.000050979 -0.000021070 0.000036762 21 6 -0.000159890 -0.000157710 0.000148874 22 6 0.000112368 0.000015091 -0.000024282 23 6 -0.000192695 -0.000038224 -0.000131646 24 6 0.000095538 -0.000012814 0.000086695 25 6 -0.000051216 0.000305702 -0.000252405 26 6 0.000052101 0.000035914 -0.000010351 27 6 0.000064494 0.000010321 -0.000246143 28 6 -0.000093849 -0.000036039 0.000079206 29 6 -0.000071605 -0.000017184 0.000077866 30 6 -0.000005594 0.000014119 -0.000060525 31 6 0.000038167 0.000008778 -0.000036100 32 1 -0.000013968 -0.000009221 0.000017594 33 1 0.000015719 0.000019579 -0.000006641 34 1 0.000045907 0.000040836 -0.000047175 35 1 0.000002246 0.000023602 0.000023421 36 1 0.000037821 -0.000015125 0.000010229 37 1 0.000001660 0.000010896 -0.000018163 38 1 0.000013940 0.000039765 -0.000047886 39 1 0.000039233 0.000025030 0.000040524 40 1 -0.000022509 -0.000004858 -0.000004488 41 1 -0.000019884 0.000003247 -0.000016385 42 1 0.000007568 -0.000061904 0.000014851 43 1 0.000040791 -0.000030520 0.000001347 44 1 0.000009366 0.000028096 -0.000026004 45 1 -0.000012017 0.000010666 0.000029764 46 1 0.000036632 0.000011581 0.000020353 47 1 0.000017616 -0.000003125 0.000027500 48 1 0.000000577 0.000006393 -0.000044803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350143 RMS 0.000080185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313319 RMS 0.000060031 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= -5.10D-06 DEPred=-8.66D-06 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 5.0454D-01 9.2122D-02 Trust test= 5.89D-01 RLast= 3.07D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00331 0.00402 0.00567 0.00653 0.00848 Eigenvalues --- 0.00911 0.01114 0.01282 0.01477 0.01604 Eigenvalues --- 0.01677 0.01706 0.01759 0.01801 0.01948 Eigenvalues --- 0.02041 0.02044 0.02120 0.02127 0.02147 Eigenvalues --- 0.02159 0.02171 0.02173 0.02184 0.02208 Eigenvalues --- 0.02214 0.02228 0.02233 0.02248 0.02257 Eigenvalues --- 0.02261 0.02273 0.02316 0.02396 0.02458 Eigenvalues --- 0.02505 0.02600 0.02947 0.03892 0.04938 Eigenvalues --- 0.04983 0.05399 0.05547 0.05638 0.05678 Eigenvalues --- 0.05946 0.06606 0.07407 0.09272 0.12719 Eigenvalues --- 0.14872 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16029 0.16135 0.16924 Eigenvalues --- 0.17288 0.18776 0.19707 0.21863 0.22282 Eigenvalues --- 0.22361 0.22544 0.23258 0.23432 0.23728 Eigenvalues --- 0.24046 0.24491 0.24666 0.24839 0.24910 Eigenvalues --- 0.24991 0.25000 0.25000 0.25233 0.26142 Eigenvalues --- 0.27777 0.27962 0.28386 0.29201 0.29952 Eigenvalues --- 0.31537 0.31887 0.32771 0.33373 0.34110 Eigenvalues --- 0.34326 0.34514 0.34557 0.34798 0.35185 Eigenvalues --- 0.35304 0.35375 0.35378 0.35471 0.35530 Eigenvalues --- 0.35593 0.35673 0.35778 0.35898 0.36045 Eigenvalues --- 0.36685 0.38931 0.41422 0.41522 0.42242 Eigenvalues --- 0.42852 0.42892 0.44160 0.44909 0.45555 Eigenvalues --- 0.46394 0.46704 0.46902 0.47057 0.47419 Eigenvalues --- 0.47557 0.48042 0.48467 0.48905 0.51699 Eigenvalues --- 0.52003 0.52825 0.54380 0.55434 0.59147 Eigenvalues --- 0.60989 0.64296 1.21826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.58370734D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81810 0.32132 0.10293 -0.11847 -0.13012 RFO-DIIS coefs: 0.00623 Iteration 1 RMS(Cart)= 0.00583791 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31755 0.00003 -0.00050 0.00031 -0.00019 3.31736 R2 3.23172 0.00008 -0.00020 0.00036 0.00017 3.23188 R3 2.56397 0.00007 -0.00026 0.00026 0.00000 2.56398 R4 2.54073 -0.00015 0.00037 -0.00042 -0.00005 2.54068 R5 2.66888 0.00000 0.00007 0.00006 0.00012 2.66901 R6 1.84067 0.00004 0.00002 -0.00000 0.00002 1.84069 R7 2.57199 0.00025 -0.00032 0.00053 0.00021 2.57220 R8 2.73861 -0.00007 0.00028 -0.00030 -0.00002 2.73859 R9 2.54263 -0.00006 -0.00001 -0.00012 -0.00013 2.54250 R10 2.45957 -0.00010 0.00023 -0.00028 -0.00004 2.45953 R11 2.60409 0.00004 -0.00012 0.00006 -0.00006 2.60403 R12 2.50929 -0.00003 0.00008 -0.00009 -0.00001 2.50928 R13 2.50490 0.00005 -0.00004 0.00010 0.00005 2.50496 R14 2.56178 0.00001 -0.00009 0.00005 -0.00004 2.56174 R15 2.21011 -0.00007 0.00002 -0.00008 -0.00006 2.21005 R16 2.94405 0.00020 -0.00077 0.00091 0.00014 2.94419 R17 2.92129 0.00003 -0.00018 0.00019 0.00002 2.92131 R18 2.88998 0.00015 -0.00002 0.00002 0.00000 2.88998 R19 2.88145 0.00010 -0.00011 0.00021 0.00010 2.88155 R20 2.83729 0.00004 -0.00008 0.00016 0.00008 2.83737 R21 2.07063 0.00003 -0.00001 0.00014 0.00012 2.07075 R22 2.06688 0.00002 -0.00002 0.00004 0.00002 2.06690 R23 2.06122 -0.00007 0.00003 -0.00003 0.00000 2.06123 R24 2.63647 0.00010 0.00021 -0.00015 0.00005 2.63652 R25 2.63914 0.00004 -0.00015 0.00005 -0.00009 2.63904 R26 2.06172 -0.00001 0.00007 -0.00012 -0.00005 2.06167 R27 2.06555 -0.00004 -0.00000 -0.00001 -0.00001 2.06554 R28 2.06394 -0.00001 0.00003 -0.00002 0.00001 2.06394 R29 2.61758 -0.00006 0.00011 -0.00013 -0.00003 2.61755 R30 2.62896 -0.00002 0.00011 -0.00006 0.00004 2.62900 R31 2.04988 0.00001 -0.00000 0.00003 0.00002 2.04990 R32 2.60168 -0.00006 0.00012 -0.00013 -0.00002 2.60166 R33 2.76609 0.00007 -0.00012 0.00020 0.00008 2.76616 R34 2.62147 0.00007 -0.00017 0.00021 0.00004 2.62151 R35 2.04606 0.00001 -0.00003 0.00004 0.00001 2.04607 R36 2.62024 -0.00001 -0.00015 0.00009 -0.00005 2.62019 R37 2.04778 0.00002 -0.00007 0.00007 0.00000 2.04778 R38 2.04338 0.00003 -0.00005 0.00013 0.00008 2.04346 R39 2.04227 0.00003 -0.00006 0.00008 0.00003 2.04230 R40 2.65436 -0.00002 0.00003 -0.00009 -0.00006 2.65429 R41 2.65296 0.00017 -0.00031 0.00036 0.00005 2.65301 R42 2.04276 0.00004 -0.00009 0.00017 0.00008 2.04284 R43 2.61441 -0.00010 0.00012 -0.00020 -0.00007 2.61434 R44 2.05118 0.00003 -0.00003 0.00011 0.00008 2.05126 R45 2.61665 -0.00010 0.00018 -0.00020 -0.00002 2.61663 R46 2.04944 -0.00004 0.00009 -0.00011 -0.00002 2.04942 R47 2.65476 0.00008 -0.00014 0.00014 0.00000 2.65476 R48 2.04979 0.00003 -0.00004 0.00009 0.00005 2.04984 R49 2.65257 0.00000 -0.00003 -0.00001 -0.00004 2.65253 R50 2.05007 0.00005 -0.00008 0.00014 0.00005 2.05013 R51 2.68969 -0.00002 0.00008 -0.00000 0.00008 2.68976 A1 1.55800 0.00004 -0.00002 0.00012 0.00010 1.55810 A2 1.86416 0.00010 -0.00051 0.00069 0.00019 1.86434 A3 2.09121 0.00019 -0.00003 0.00029 0.00026 2.09147 A4 1.91208 -0.00004 0.00007 -0.00013 -0.00006 1.91202 A5 2.26815 -0.00015 -0.00011 -0.00017 -0.00027 2.26788 A6 1.95028 0.00008 -0.00029 0.00042 0.00014 1.95042 A7 1.78003 0.00017 -0.00074 0.00112 0.00038 1.78042 A8 1.78468 0.00031 -0.00115 0.00176 0.00061 1.78530 A9 1.86369 0.00009 -0.00107 0.00151 0.00043 1.86412 A10 1.89934 -0.00002 -0.00050 0.00048 -0.00002 1.89932 A11 1.93330 -0.00006 0.00029 -0.00044 -0.00015 1.93315 A12 1.92283 -0.00008 0.00031 -0.00038 -0.00007 1.92276 A13 1.91592 0.00000 0.00078 -0.00083 -0.00005 1.91587 A14 1.92773 0.00007 0.00015 -0.00028 -0.00013 1.92760 A15 1.93790 0.00007 -0.00007 0.00027 0.00020 1.93810 A16 1.95789 0.00000 -0.00032 0.00039 0.00007 1.95796 A17 1.85040 -0.00004 0.00035 -0.00047 -0.00013 1.85027 A18 1.93002 -0.00003 -0.00011 0.00021 0.00010 1.93012 A19 1.90571 0.00001 0.00009 -0.00012 -0.00003 1.90568 A20 1.87865 -0.00001 0.00009 -0.00033 -0.00024 1.87841 A21 1.93312 0.00001 -0.00017 0.00014 -0.00004 1.93309 A22 1.89960 0.00004 0.00011 0.00014 0.00025 1.89985 A23 1.87548 -0.00005 -0.00021 -0.00005 -0.00026 1.87521 A24 1.89849 0.00000 0.00010 0.00004 0.00014 1.89863 A25 1.95640 0.00001 0.00004 -0.00016 -0.00012 1.95628 A26 1.89976 -0.00000 0.00014 -0.00010 0.00004 1.89981 A27 2.13994 0.00016 0.00007 -0.00010 -0.00003 2.13991 A28 2.11342 -0.00013 -0.00004 -0.00001 -0.00005 2.11338 A29 2.02977 -0.00003 -0.00003 0.00011 0.00008 2.02984 A30 1.92728 -0.00005 0.00037 -0.00058 -0.00021 1.92707 A31 1.93234 0.00003 -0.00009 0.00016 0.00007 1.93240 A32 1.92697 0.00002 -0.00001 0.00010 0.00009 1.92707 A33 1.89453 0.00001 -0.00014 0.00019 0.00005 1.89458 A34 1.89185 0.00001 -0.00010 0.00010 -0.00000 1.89184 A35 1.88979 -0.00002 -0.00004 0.00005 0.00001 1.88979 A36 1.98713 -0.00007 0.00025 -0.00034 -0.00010 1.98704 A37 2.11093 0.00006 -0.00012 0.00032 0.00020 2.11113 A38 2.18511 0.00001 -0.00012 0.00002 -0.00010 2.18501 A39 2.07745 0.00010 0.00019 -0.00014 0.00005 2.07750 A40 2.04540 -0.00009 -0.00012 0.00017 0.00005 2.04544 A41 2.16027 -0.00002 -0.00006 -0.00003 -0.00009 2.16018 A42 2.13356 0.00003 0.00005 -0.00007 -0.00001 2.13355 A43 2.05797 -0.00007 0.00039 -0.00051 -0.00012 2.05785 A44 2.09164 0.00004 -0.00044 0.00058 0.00013 2.09178 A45 2.00131 -0.00000 0.00005 -0.00006 -0.00001 2.00131 A46 2.08184 0.00008 -0.00021 0.00026 0.00005 2.08189 A47 2.20003 -0.00008 0.00016 -0.00020 -0.00004 2.19999 A48 2.04532 0.00003 -0.00003 0.00007 0.00005 2.04537 A49 2.11258 0.00000 -0.00005 0.00007 0.00002 2.11260 A50 2.12528 -0.00003 0.00008 -0.00014 -0.00007 2.12521 A51 2.06611 0.00000 -0.00007 0.00006 -0.00001 2.06610 A52 2.12195 0.00001 -0.00012 0.00013 0.00002 2.12197 A53 2.09513 -0.00002 0.00018 -0.00019 -0.00001 2.09512 A54 1.93173 -0.00015 0.00064 -0.00096 -0.00032 1.93141 A55 2.13689 0.00003 0.00002 0.00011 0.00013 2.13701 A56 2.21451 0.00012 -0.00066 0.00085 0.00019 2.21470 A57 1.92801 -0.00005 0.00000 -0.00014 -0.00013 1.92788 A58 2.10418 0.00005 -0.00017 0.00030 0.00012 2.10430 A59 2.25097 0.00000 0.00017 -0.00017 0.00001 2.25098 A60 2.06807 -0.00000 -0.00009 0.00004 -0.00004 2.06802 A61 2.08378 0.00002 -0.00005 0.00010 0.00005 2.08383 A62 2.13133 -0.00002 0.00014 -0.00014 -0.00000 2.13133 A63 2.12156 -0.00011 0.00032 -0.00041 -0.00009 2.12147 A64 2.09196 0.00008 -0.00015 0.00025 0.00009 2.09206 A65 2.06966 0.00003 -0.00017 0.00016 -0.00000 2.06966 A66 2.01604 -0.00029 0.00116 -0.00180 -0.00064 2.01541 A67 2.11521 0.00013 -0.00051 0.00081 0.00030 2.11552 A68 2.15189 0.00016 -0.00065 0.00099 0.00034 2.15223 A69 2.11168 -0.00002 0.00008 -0.00008 0.00001 2.11168 A70 2.09757 0.00000 0.00003 -0.00007 -0.00003 2.09753 A71 2.07394 0.00002 -0.00012 0.00014 0.00003 2.07396 A72 2.11151 -0.00003 0.00012 -0.00019 -0.00007 2.11144 A73 2.07340 0.00002 0.00002 -0.00002 0.00000 2.07341 A74 2.09827 0.00001 -0.00014 0.00020 0.00006 2.09833 A75 2.09255 -0.00000 0.00007 -0.00000 0.00007 2.09262 A76 2.09994 -0.00001 -0.00002 0.00001 -0.00001 2.09993 A77 2.09069 0.00001 -0.00005 -0.00001 -0.00006 2.09063 A78 2.09253 -0.00001 0.00006 0.00004 0.00010 2.09263 A79 2.10066 0.00000 -0.00004 0.00002 -0.00003 2.10064 A80 2.08999 0.00001 -0.00002 -0.00006 -0.00007 2.08991 A81 2.08844 0.00003 -0.00017 0.00007 -0.00011 2.08834 A82 2.09712 -0.00002 0.00015 -0.00012 0.00003 2.09715 A83 2.09763 -0.00002 0.00002 0.00005 0.00007 2.09770 A84 3.14242 -0.00002 -0.00099 0.00241 0.00142 3.14385 A85 3.14207 -0.00000 0.00003 -0.00017 -0.00015 3.14192 D1 0.00744 -0.00000 0.00021 -0.00027 -0.00006 0.00738 D2 -3.13036 -0.00003 0.00033 -0.00087 -0.00054 -3.13090 D3 -0.00671 -0.00000 -0.00023 0.00036 0.00014 -0.00658 D4 3.14074 0.00002 -0.00039 0.00099 0.00060 3.14134 D5 -2.87772 0.00002 0.00036 -0.00162 -0.00126 -2.87899 D6 -0.80250 -0.00004 -0.00014 -0.00098 -0.00111 -0.80362 D7 1.31994 -0.00000 -0.00009 -0.00129 -0.00138 1.31856 D8 3.00760 0.00001 0.00016 0.00019 0.00035 3.00795 D9 0.01420 0.00005 0.00057 0.00024 0.00080 0.01501 D10 -1.03177 -0.00001 0.00198 -0.00187 0.00011 -1.03166 D11 1.05459 0.00002 0.00207 -0.00166 0.00041 1.05500 D12 3.10916 0.00000 0.00218 -0.00173 0.00045 3.10961 D13 1.92729 -0.00003 0.00150 -0.00191 -0.00041 1.92688 D14 -2.26953 -0.00000 0.00158 -0.00169 -0.00011 -2.26964 D15 -0.21496 -0.00001 0.00170 -0.00177 -0.00007 -0.21503 D16 -0.02078 -0.00005 -0.00065 -0.00025 -0.00089 -0.02167 D17 3.13223 -0.00002 -0.00004 -0.00068 -0.00073 3.13150 D18 -2.99445 -0.00006 -0.00019 -0.00025 -0.00044 -2.99490 D19 0.15855 -0.00002 0.00041 -0.00069 -0.00027 0.15827 D20 -0.00587 0.00001 -0.00012 0.00009 -0.00003 -0.00591 D21 3.13174 0.00003 -0.00025 0.00072 0.00047 3.13221 D22 0.00052 -0.00001 -0.00006 0.00021 0.00014 0.00067 D23 3.14061 -0.00002 0.00017 -0.00053 -0.00036 3.14025 D24 -0.00360 -0.00002 -0.00034 -0.00014 -0.00048 -0.00408 D25 3.12939 -0.00002 -0.00012 -0.00024 -0.00036 3.12904 D26 0.01708 0.00004 0.00039 0.00017 0.00056 0.01764 D27 -3.13655 0.00000 -0.00024 0.00062 0.00038 -3.13617 D28 -0.00824 -0.00001 -0.00002 -0.00002 -0.00003 -0.00827 D29 -3.14104 -0.00001 -0.00024 0.00009 -0.00016 -3.14120 D30 -0.95511 0.00003 0.00285 0.00041 0.00327 -0.95184 D31 1.21431 0.00004 0.00242 0.00118 0.00360 1.21791 D32 -3.02290 0.00000 0.00257 0.00069 0.00327 -3.01964 D33 -3.01498 0.00004 0.00390 -0.00082 0.00308 -3.01190 D34 -0.84557 0.00005 0.00347 -0.00006 0.00341 -0.84216 D35 1.20041 0.00002 0.00362 -0.00054 0.00308 1.20349 D36 1.14162 0.00001 0.00300 0.00032 0.00332 1.14493 D37 -2.97215 0.00002 0.00257 0.00108 0.00365 -2.96850 D38 -0.92618 -0.00002 0.00273 0.00059 0.00332 -0.92286 D39 1.27443 0.00005 0.00385 -0.00037 0.00348 1.27791 D40 -0.81259 -0.00000 0.00376 -0.00065 0.00311 -0.80948 D41 -2.91423 -0.00001 0.00348 -0.00044 0.00304 -2.91119 D42 -2.97098 0.00010 0.00244 0.00152 0.00395 -2.96702 D43 1.22518 0.00005 0.00235 0.00124 0.00358 1.22877 D44 -0.87645 0.00004 0.00207 0.00144 0.00351 -0.87294 D45 -0.85140 0.00009 0.00371 0.00004 0.00376 -0.84765 D46 -2.93843 0.00004 0.00362 -0.00024 0.00339 -2.93504 D47 1.24312 0.00003 0.00335 -0.00003 0.00332 1.24644 D48 -3.05981 -0.00000 -0.00087 -0.00015 -0.00103 -3.06084 D49 0.06987 0.00000 -0.00103 -0.00002 -0.00105 0.06882 D50 1.16951 -0.00008 -0.00021 -0.00123 -0.00144 1.16808 D51 -1.98398 -0.00007 -0.00036 -0.00110 -0.00146 -1.98545 D52 -0.95415 -0.00002 -0.00120 -0.00003 -0.00123 -0.95538 D53 2.17554 -0.00001 -0.00136 0.00010 -0.00126 2.17428 D54 1.11740 0.00001 -0.00172 0.00098 -0.00074 1.11666 D55 -0.98132 0.00001 -0.00173 0.00102 -0.00071 -0.98202 D56 -3.07390 -0.00000 -0.00161 0.00080 -0.00082 -3.07472 D57 -1.06775 -0.00002 -0.00117 0.00013 -0.00104 -1.06880 D58 3.11672 -0.00002 -0.00119 0.00017 -0.00101 3.11571 D59 1.02414 -0.00003 -0.00107 -0.00005 -0.00113 1.02301 D60 -3.13170 0.00001 -0.00128 0.00048 -0.00079 -3.13249 D61 1.05277 0.00001 -0.00129 0.00053 -0.00076 1.05201 D62 -1.03981 -0.00000 -0.00118 0.00030 -0.00087 -1.04069 D63 1.78440 -0.00005 -0.00079 -0.00123 -0.00202 1.78237 D64 -1.35295 -0.00008 -0.00066 -0.00190 -0.00256 -1.35551 D65 -2.32500 0.00002 -0.00120 -0.00044 -0.00164 -2.32664 D66 0.82083 -0.00001 -0.00107 -0.00111 -0.00217 0.81866 D67 -0.24462 0.00000 -0.00110 -0.00066 -0.00176 -0.24638 D68 2.90122 -0.00003 -0.00096 -0.00133 -0.00229 2.89893 D69 -0.00194 -0.00002 -0.00040 0.00006 -0.00033 -0.00227 D70 3.12728 0.00000 -0.00026 0.00013 -0.00013 3.12715 D71 -3.13216 -0.00003 -0.00025 -0.00006 -0.00031 -3.13247 D72 -0.00294 -0.00000 -0.00011 0.00001 -0.00011 -0.00304 D73 -3.12946 -0.00001 0.00049 -0.00052 -0.00002 -3.12949 D74 0.01835 -0.00002 0.00076 -0.00080 -0.00004 0.01832 D75 0.00094 -0.00000 0.00035 -0.00040 -0.00005 0.00089 D76 -3.13442 -0.00001 0.00061 -0.00068 -0.00006 -3.13449 D77 3.13261 0.00003 -0.00004 0.00037 0.00033 3.13294 D78 -0.00689 0.00002 -0.00005 0.00028 0.00023 -0.00666 D79 0.00317 0.00001 -0.00017 0.00031 0.00014 0.00331 D80 -3.13632 -0.00000 -0.00019 0.00022 0.00003 -3.13629 D81 0.00064 0.00001 -0.00029 0.00046 0.00016 0.00080 D82 -3.14039 -0.00000 0.00000 -0.00007 -0.00007 -3.14047 D83 3.13589 0.00001 -0.00056 0.00073 0.00018 3.13606 D84 -0.00514 0.00000 -0.00026 0.00020 -0.00006 -0.00520 D85 0.00508 0.00000 0.00022 -0.00040 -0.00019 0.00489 D86 3.14018 -0.00002 0.00040 -0.00110 -0.00070 3.13948 D87 -3.13488 0.00002 -0.00003 0.00039 0.00035 -3.13453 D88 0.00021 -0.00001 0.00015 -0.00031 -0.00016 0.00005 D89 -3.10405 -0.00004 -0.00171 -0.00124 -0.00294 -3.10700 D90 0.03697 -0.00004 -0.00164 -0.00130 -0.00294 0.03403 D91 0.03584 -0.00005 -0.00145 -0.00206 -0.00351 0.03234 D92 -3.10632 -0.00005 -0.00138 -0.00212 -0.00350 -3.10982 D93 3.14112 0.00001 -0.00020 0.00037 0.00018 3.14130 D94 -0.00140 -0.00000 0.00024 -0.00025 -0.00001 -0.00142 D95 -0.00258 0.00001 -0.00018 0.00046 0.00028 -0.00230 D96 3.13808 0.00001 0.00025 -0.00016 0.00009 3.13817 D97 3.14025 -0.00001 0.00042 -0.00075 -0.00032 3.13992 D98 -0.00041 -0.00000 -0.00001 -0.00012 -0.00013 -0.00054 D99 -0.00190 -0.00000 0.00013 -0.00022 -0.00009 -0.00199 D100 3.14063 0.00000 -0.00030 0.00041 0.00010 3.14073 D101 -3.14100 -0.00001 0.00002 -0.00021 -0.00018 -3.14118 D102 0.00375 -0.00001 -0.00010 -0.00029 -0.00039 0.00336 D103 0.00116 -0.00001 -0.00004 -0.00015 -0.00019 0.00097 D104 -3.13728 -0.00001 -0.00016 -0.00023 -0.00039 -3.13768 D105 -3.14157 0.00001 -0.00005 0.00020 0.00015 -3.14142 D106 0.00046 0.00000 -0.00004 0.00019 0.00015 0.00061 D107 -0.00053 0.00000 0.00002 0.00014 0.00015 -0.00038 D108 3.14150 0.00000 0.00002 0.00013 0.00015 -3.14153 D109 -0.00100 0.00000 0.00004 0.00005 0.00009 -0.00090 D110 -3.14081 0.00000 -0.00004 0.00004 -0.00000 -3.14081 D111 3.13749 0.00001 0.00016 0.00013 0.00030 3.13778 D112 -0.00233 0.00001 0.00008 0.00012 0.00020 -0.00213 D113 -0.00024 -0.00000 0.00000 -0.00003 -0.00002 -0.00027 D114 -3.14153 -0.00000 0.00003 -0.00011 -0.00008 3.14158 D115 3.14090 0.00000 -0.00000 -0.00002 -0.00002 3.14088 D116 -0.00038 -0.00000 0.00002 -0.00010 -0.00008 -0.00046 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 3.14002 0.00000 0.00006 0.00007 0.00013 3.14016 D120 -0.00067 0.00000 0.00000 0.00007 0.00008 -0.00059 D121 0.00042 -0.00000 -0.00000 -0.00007 -0.00007 0.00034 D122 3.14111 -0.00000 0.00005 -0.00007 -0.00002 3.14109 D123 -3.14148 0.00000 -0.00003 0.00001 -0.00002 -3.14150 D124 -0.00079 0.00000 0.00003 0.00001 0.00004 -0.00075 Item Value Threshold Converged? Maximum Force 0.000313 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.031817 0.000006 NO RMS Displacement 0.005838 0.000004 NO Predicted change in Energy=-2.657179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761968 -1.447896 2.596460 2 9 0 -3.558674 -1.055682 1.719341 3 9 0 -6.948809 -0.999615 -1.517489 4 8 0 -0.807358 0.388903 -1.197345 5 7 0 -2.256157 2.000007 0.854253 6 7 0 1.600479 -1.023123 0.200693 7 7 0 -2.029483 2.784983 -0.234400 8 7 0 -3.928968 3.423734 0.830147 9 7 0 8.788921 0.598188 -1.738598 10 6 0 -1.524292 -0.149460 -0.106024 11 6 0 -0.842467 -1.502354 0.257498 12 6 0 -1.430535 0.831557 1.085023 13 6 0 -2.986053 -0.392081 -0.484412 14 6 0 -0.760615 -2.418482 -0.958715 15 6 0 0.517166 -1.307053 0.863859 16 6 0 -3.938134 -0.830828 0.436238 17 6 0 -3.440851 -0.167874 -1.785627 18 6 0 2.690137 -0.893190 1.034142 19 6 0 -5.270924 -1.042387 0.123910 20 6 0 -4.767879 -0.367100 -2.152729 21 6 0 -3.394056 2.386711 1.459095 22 6 0 2.418176 -1.086616 2.369821 23 6 0 -5.660991 -0.802308 -1.185540 24 6 0 3.997974 -0.575512 0.458530 25 6 0 -3.062073 3.618820 -0.193632 26 6 0 5.147779 -0.472686 1.258689 27 6 0 4.121135 -0.366810 -0.924309 28 6 0 6.378106 -0.171345 0.702438 29 6 0 5.347019 -0.065303 -1.493153 30 6 0 6.488624 0.035444 -0.682695 31 6 0 7.751962 0.344464 -1.261004 32 1 0 -1.480638 -1.968035 1.016870 33 1 0 -0.390360 1.150410 1.197620 34 1 0 -1.762522 0.375903 2.018783 35 1 0 -0.121376 -1.977476 -1.724967 36 1 0 -1.752990 -2.583193 -1.386256 37 1 0 -0.343393 -3.388003 -0.677935 38 1 0 -1.066812 1.324886 -1.270816 39 1 0 -2.720776 0.167367 -2.524419 40 1 0 -5.973856 -1.379188 0.875415 41 1 0 -5.108971 -0.190730 -3.166051 42 1 0 -3.776636 1.895954 2.343468 43 1 0 3.091601 -1.042455 3.213942 44 1 0 -3.181159 4.399481 -0.931872 45 1 0 5.082901 -0.632597 2.330366 46 1 0 3.235571 -0.445298 -1.545413 47 1 0 7.259184 -0.095330 1.330579 48 1 0 5.430705 0.094017 -2.563003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426186 0.000000 3 F 8.751092 4.687561 0.000000 4 O 4.497730 4.261881 6.304594 0.000000 5 N 4.902285 3.432516 6.053419 2.983911 0.000000 6 N 2.573564 5.378124 8.720266 3.121860 4.943692 7 N 5.807171 4.572334 6.337923 2.856930 1.361151 8 N 6.989816 4.581807 5.847807 4.802642 2.196788 9 N 9.349393 12.928872 15.820177 9.613809 11.431610 10 C 3.770457 2.879567 5.669249 1.412378 2.465353 11 C 2.836886 3.116775 6.378929 2.386347 3.823763 12 C 3.505341 2.914277 6.370056 2.406968 1.449200 13 C 4.965298 2.371663 4.140021 2.421761 2.836698 14 C 3.987427 4.105892 6.373317 2.817897 5.004653 15 C 1.755469 4.172231 7.842584 2.979797 4.316023 16 C 5.209442 1.356799 3.593007 3.736053 3.319248 17 C 6.205227 3.617580 3.615171 2.755243 3.615546 18 C 2.542907 6.288366 9.971531 4.342323 5.733129 19 C 6.532514 2.340380 2.347619 4.870085 4.344926 20 C 7.368998 4.114516 2.357978 4.143674 4.577541 21 C 5.768045 3.456139 5.741387 4.211759 1.345433 22 C 1.710238 6.012222 10.141950 5.030497 5.802893 23 C 7.481624 3.594755 1.344469 4.997687 4.858664 24 C 3.975366 7.676140 11.131782 5.173319 6.775252 25 C 6.933940 5.075141 6.179746 4.064916 2.090005 26 C 4.687857 8.738101 12.422248 6.499083 7.816395 27 C 4.984834 8.151252 11.103872 4.993566 7.031000 28 C 6.062830 10.027748 13.535906 7.453451 8.904398 29 C 6.297555 9.519052 12.331299 6.178201 8.220955 30 C 6.763708 10.387903 13.503068 7.322646 9.093564 31 C 8.182457 11.780210 14.764315 8.559672 10.362315 32 H 2.791940 2.375729 6.104237 3.303212 4.046385 33 H 3.167935 3.895799 7.416716 2.547476 2.078680 34 H 3.167492 2.316304 6.426106 3.354994 2.058523 35 H 4.442464 4.952573 6.900224 2.519664 5.199042 36 H 4.845198 3.903654 5.433367 3.124622 5.126283 37 H 3.963269 4.639470 7.073950 3.840582 5.919199 38 H 5.097899 4.562622 6.329458 0.974052 2.527102 39 H 6.400155 4.495266 4.500224 2.339097 3.871674 40 H 6.952557 2.578754 2.611628 5.840821 5.024012 41 H 8.321955 5.197943 2.599434 4.766094 5.394508 42 H 5.643072 3.024764 5.775292 4.860573 2.130832 43 H 2.443943 6.816169 11.099464 6.058887 6.589629 44 H 7.886012 6.077026 6.609718 4.667991 3.131029 45 H 4.405222 8.673476 12.637355 6.941423 7.935445 46 H 4.927376 7.562602 10.199492 4.142742 6.472788 47 H 6.756160 10.867358 14.518825 8.467229 9.754949 48 H 7.127038 10.023434 12.471628 6.392606 8.625444 6 7 8 9 10 6 N 0.000000 7 N 5.278977 0.000000 8 N 7.123590 2.269209 0.000000 9 N 7.619920 11.139234 13.278812 0.000000 10 C 3.259073 2.980378 4.407561 10.468363 0.000000 11 C 2.490156 4.475738 5.841298 10.057848 1.557998 12 C 3.661820 2.432178 3.609226 10.604931 1.545890 13 C 4.680157 3.327352 4.144586 11.882913 1.529310 14 C 2.977587 5.404694 6.882586 10.045006 2.541407 15 C 1.301527 4.943314 6.492272 8.878324 2.539340 16 C 5.546953 4.143283 4.272768 12.990377 2.566114 17 C 5.485611 3.621827 4.469919 12.253831 2.548452 18 C 1.377996 6.116614 7.905062 6.863487 4.428829 19 C 6.871860 5.028328 4.716551 14.277243 3.858425 20 C 6.820920 4.595044 4.896094 13.597430 3.841514 21 C 6.177048 2.211019 1.325565 12.721988 3.518206 22 C 2.319003 6.446155 7.937260 7.765569 4.748802 23 C 7.395901 5.192415 4.992227 14.528152 4.324794 24 C 2.452512 6.935655 8.886421 5.399826 5.567375 25 C 6.591094 1.327852 1.355614 12.327092 4.070919 26 C 3.742415 8.022144 9.887015 4.836157 6.817877 27 C 2.837267 6.945493 9.069207 4.835546 5.708562 28 C 4.878830 8.961310 10.916807 3.516087 7.943675 29 C 4.221741 8.007582 10.179148 3.513851 7.010430 30 C 5.078868 8.962091 11.058726 2.592870 8.035768 31 C 6.468971 10.133445 12.259647 1.169511 9.360920 32 H 3.324498 4.945512 5.924556 10.938095 2.137759 33 H 3.111519 2.721990 4.221941 9.653265 2.162163 34 H 4.070933 3.309345 3.923725 11.202690 2.201718 35 H 2.753860 5.342628 7.085156 9.275108 2.816166 36 H 4.024672 5.497320 6.762432 11.017133 2.759412 37 H 3.184853 6.414466 7.844133 10.020673 3.494248 38 H 3.846157 2.032923 4.124457 9.893552 1.933836 39 H 5.245641 3.545982 4.828743 11.544533 2.716724 40 H 7.612660 5.842097 5.220314 15.122257 4.719542 41 H 7.552786 5.189672 5.516008 13.993263 4.713321 42 H 6.482735 3.238568 2.155797 13.275567 3.905993 43 H 3.362066 7.264010 8.655502 7.725206 5.755526 44 H 7.317882 2.102244 2.148490 12.585048 4.911221 45 H 4.100644 8.297221 9.995913 5.639670 7.058642 46 H 2.460954 6.314607 8.481940 5.653838 4.981531 47 H 5.844517 9.850111 11.739207 3.498701 8.900348 48 H 4.853520 8.265476 10.497808 3.494487 7.380245 11 12 13 14 15 11 C 0.000000 12 C 2.545145 0.000000 13 C 2.525490 2.525877 0.000000 14 C 1.524849 3.897232 3.046940 0.000000 15 C 1.501472 2.901052 3.863620 2.487927 0.000000 16 C 3.172704 3.077743 1.395189 3.816172 4.501038 17 C 3.564660 3.644292 1.396521 3.596205 4.897286 18 C 3.667908 4.467357 5.897139 4.266812 2.218576 19 C 4.454285 4.379954 2.452262 4.838245 5.841196 20 C 4.744139 4.801842 2.441067 4.657468 6.157517 21 C 4.804089 2.532558 3.415460 5.989216 5.412565 22 C 3.907242 4.488058 6.150993 4.791423 2.435231 23 C 5.078444 5.071659 2.795560 5.164993 6.528738 24 C 4.932475 5.642787 7.049782 5.296158 3.579869 25 C 5.599696 3.473573 4.022146 6.506235 6.180086 26 C 6.160003 6.708608 8.318901 6.603947 4.721719 27 C 5.227186 6.024495 7.120834 5.295472 4.131609 28 C 7.355693 7.882071 9.441653 7.666184 5.972143 29 C 6.590875 7.306613 8.400264 6.567059 5.515879 30 C 7.549416 8.153018 9.486390 7.658290 6.312878 31 C 8.920806 9.489960 10.791226 8.954843 7.719120 32 H 1.095795 2.800870 2.646461 2.150413 2.109865 33 H 2.850506 1.093759 3.456318 4.186151 2.640857 34 H 2.734314 1.090754 2.890123 4.204510 3.059929 35 H 2.162378 4.183373 3.501261 1.090987 2.749404 36 H 2.167762 4.227495 2.671093 1.093037 3.441680 37 H 2.163280 4.700488 3.999582 1.092191 2.729111 38 H 3.221701 2.434264 2.692563 3.768815 3.740711 39 H 3.749010 3.890237 2.131896 3.602815 4.913106 40 H 5.169928 5.056986 3.427897 5.623349 6.491434 41 H 5.625309 5.713807 3.426151 5.361289 7.009977 42 H 4.950668 2.867196 3.722503 6.214110 5.557448 43 H 4.942566 5.337970 7.144137 5.843294 3.495800 44 H 6.458772 4.456751 4.816363 7.234942 7.033263 45 H 6.337448 6.791132 8.549202 6.939317 4.842672 46 H 4.582384 5.506550 6.311669 4.495238 3.733221 47 H 8.292645 8.742461 10.408993 8.657660 6.865923 48 H 7.060901 7.805682 8.683240 6.871596 6.152174 16 17 18 19 20 16 C 0.000000 17 C 2.371388 0.000000 18 C 6.655475 6.787208 0.000000 19 C 1.385149 2.785726 8.014317 0.000000 20 C 2.757946 1.391208 8.127418 2.427374 0.000000 21 C 3.419768 4.129929 6.925009 4.130867 4.745117 22 C 6.648823 7.241549 1.376741 8.010514 8.521182 23 C 2.366265 2.385714 8.641561 1.387244 1.386545 24 C 7.940244 7.780651 1.463791 9.286679 9.148896 25 C 4.578601 4.125163 7.413069 5.167853 4.757667 26 C 9.130087 9.117309 2.503447 10.495792 10.486620 27 C 8.186465 7.613481 2.482007 9.474490 8.973494 28 C 10.340724 10.129284 3.772559 11.695867 11.507531 29 C 9.514339 8.793334 3.759207 10.784726 10.140873 30 C 10.522343 9.992611 4.270643 11.836355 11.359221 31 C 11.870984 11.216808 5.693993 13.169544 12.571711 32 H 2.769415 3.864843 4.307081 4.002559 4.838937 33 H 4.134211 4.465773 3.700337 5.457208 5.717547 34 H 2.948548 4.193568 4.733528 4.232136 5.194779 35 H 4.533568 3.781171 4.085702 5.550728 4.936221 36 H 3.341724 2.973573 5.334399 4.126808 3.819438 37 H 4.550020 4.603310 4.284577 5.515926 5.556703 38 H 3.975629 2.851215 4.934304 5.022330 4.163951 39 H 3.353184 1.084762 6.562478 3.870453 2.148125 40 H 2.153542 3.868404 8.679065 1.082733 3.412969 41 H 3.841493 2.165344 8.886009 3.402262 1.083638 42 H 3.331509 4.628344 7.163296 3.974064 5.130279 43 H 7.561587 8.272455 2.221482 8.915163 9.540896 44 H 5.459017 4.653715 8.145532 5.924164 5.169958 45 H 9.219875 9.476905 2.733757 10.594248 10.826195 46 H 7.452356 6.686499 2.674362 8.689281 8.026840 47 H 11.257030 11.144808 4.647649 12.623651 12.524278 48 H 9.880583 8.909400 4.628687 11.092150 10.217245 21 22 23 24 25 21 C 0.000000 22 C 6.831944 0.000000 23 C 4.722597 8.831441 0.000000 24 C 8.026083 2.531802 9.800510 0.000000 25 C 2.088017 7.664565 5.223469 8.237840 0.000000 26 C 9.009953 3.010358 11.086586 1.404592 9.287159 27 C 8.351084 3.777497 9.795299 1.403912 8.247280 28 C 10.129725 4.393055 12.202558 2.426493 10.212016 29 C 9.546441 4.954167 11.036942 2.426789 9.272236 30 C 10.381863 5.210127 12.188840 2.806956 10.212521 31 C 11.653473 6.609096 13.462098 4.230317 11.349187 32 H 4.777085 4.219967 4.866711 5.680321 5.931206 33 H 3.258680 3.777064 6.105088 4.773106 3.894442 34 H 2.649246 4.443020 5.182077 6.043417 4.135230 35 H 6.316234 4.900025 5.688526 4.868491 6.504707 36 H 5.957270 5.809172 4.299338 6.364558 6.449885 37 H 6.871737 4.712904 5.934671 5.296142 7.531357 38 H 3.741116 5.587013 5.063468 5.679278 3.225450 39 H 4.609465 7.206586 3.373089 7.388603 4.178705 40 H 4.601961 8.529071 2.162917 10.012846 5.882298 41 H 5.565618 9.386503 2.145036 9.809286 5.247641 42 H 1.081354 6.875471 4.825485 8.372914 3.148928 43 H 7.543369 1.080737 9.799029 2.937999 8.438409 44 H 3.132617 8.505938 5.768234 8.844417 1.081022 45 H 9.040694 2.703415 11.305822 2.164277 9.528154 46 H 7.810205 4.050739 8.910991 2.148023 7.616081 47 H 10.939313 5.049557 13.181865 3.409771 11.074587 48 H 9.965447 5.899321 11.212784 3.410375 9.495549 26 27 28 29 30 26 C 0.000000 27 C 2.414681 0.000000 28 C 1.383447 2.788983 0.000000 29 C 2.788959 1.384659 2.427963 0.000000 30 C 2.413510 2.413542 1.404838 1.403657 0.000000 31 C 3.714614 3.715128 2.451254 2.450623 1.423361 32 H 6.799297 6.141006 8.067639 7.519142 8.391161 33 H 5.771408 5.211347 6.914071 6.452577 7.217975 34 H 7.003578 6.620486 8.264506 7.941910 8.688803 35 H 6.239438 4.608059 7.169217 5.797714 6.987867 36 H 7.685739 6.295323 8.734665 7.534011 8.676201 37 H 6.511724 5.396325 7.578315 6.639707 7.641758 38 H 6.946279 5.467787 7.845969 6.566528 7.687207 39 H 8.754183 7.046804 9.660071 8.136766 9.392678 40 H 11.165098 10.304018 12.412082 11.640388 12.638920 41 H 11.174021 9.500068 12.120995 10.589715 11.862648 42 H 9.296901 8.841564 10.492163 10.089959 10.862537 43 H 2.894049 4.317587 4.227008 5.310224 5.280664 44 H 9.894835 8.720154 10.721145 9.642570 10.611861 45 H 1.085483 3.404195 2.130835 3.874388 3.391293 46 H 3.394154 1.084507 3.873424 2.146006 3.399669 47 H 2.146065 3.873702 1.084729 3.410387 2.159661 48 H 3.873826 2.147709 3.410439 1.084880 2.158282 31 32 33 34 35 31 C 0.000000 32 H 9.786585 0.000000 33 H 8.543523 3.308485 0.000000 34 H 10.063965 2.564631 1.776794 0.000000 35 H 8.221686 3.060286 4.289235 4.716716 0.000000 36 H 9.946405 2.495518 4.740566 4.511167 1.773071 37 H 8.933423 2.486363 4.910917 4.842851 1.770636 38 H 8.873110 4.030891 2.565385 3.493714 3.464924 39 H 10.550157 4.317246 4.500087 4.647840 3.463576 40 H 13.997619 4.533847 6.138250 4.703506 6.432065 41 H 13.012272 5.815535 6.565483 6.196958 5.490473 42 H 12.178173 4.686350 3.651803 2.544136 6.701981 43 H 6.608150 5.156470 4.582386 5.196408 5.965761 44 H 11.665531 6.872745 4.783278 5.187299 7.117363 45 H 4.580008 6.825592 5.866755 6.926325 6.733419 46 H 4.593735 5.579126 4.818495 6.193448 3.694442 47 H 2.674426 8.943708 7.751456 9.060180 8.206796 48 H 2.673230 8.051970 7.010211 8.533155 5.984898 36 37 38 39 40 36 H 0.000000 37 H 1.770989 0.000000 38 H 3.969540 4.804806 0.000000 39 H 3.130113 4.658552 2.376335 0.000000 40 H 4.937661 6.176597 5.999784 4.953104 0.000000 41 H 4.489338 6.254919 4.714664 2.498680 4.300454 42 H 6.169987 6.988293 4.553275 5.272492 4.208267 43 H 6.856075 5.696270 6.558182 8.256887 9.368277 44 H 7.141699 8.292304 3.746796 4.545211 6.667718 45 H 8.021690 6.788727 7.390482 9.225305 11.177038 46 H 5.429702 4.713917 4.660413 6.067279 9.567973 47 H 9.736012 8.524963 8.837786 10.701851 13.302963 48 H 7.756137 7.001297 6.738139 8.151903 12.002378 41 42 43 44 45 41 H 0.000000 42 H 6.040212 0.000000 43 H 10.424928 7.520947 0.000000 44 H 5.456927 4.165344 9.281700 0.000000 45 H 11.587929 9.213313 2.216747 10.210714 0.000000 46 H 8.504273 8.353197 4.798832 8.063668 4.297601 47 H 13.160549 11.259683 4.670423 11.589770 2.454472 48 H 10.560754 10.587519 6.335304 9.765337 4.959234 46 47 48 46 H 0.000000 47 H 4.958152 0.000000 48 H 2.478904 4.305714 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): 0.2931004 0.0606291 0.0593995 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 3101.6887418727 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000400 -0.000170 0.000570 Rot= 1.000000 0.000045 -0.000008 0.000045 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2228. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1335 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1610 1003. Error on total polarization charges = 0.01024 SCF Done: E(RM06L) = -1795.29021164 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 -0.000008187 -0.000015243 0.000046312 2 9 -0.000024690 0.000001567 0.000078701 3 9 0.000126145 0.000025479 0.000034791 4 8 -0.000013900 0.000057706 0.000064167 5 7 0.000101828 -0.000048264 -0.000046033 6 7 -0.000093523 -0.000003835 0.000051423 7 7 0.000030052 -0.000012333 -0.000009615 8 7 0.000099513 -0.000094743 0.000034829 9 7 0.000025700 -0.000004910 0.000063650 10 6 0.000022992 0.000104074 -0.000060220 11 6 0.000035529 -0.000103425 0.000025578 12 6 -0.000042509 0.000066364 0.000052698 13 6 -0.000040379 -0.000035715 0.000013643 14 6 -0.000010578 -0.000056005 -0.000053988 15 6 0.000009715 0.000020828 -0.000064516 16 6 -0.000091879 -0.000017111 -0.000104377 17 6 -0.000084003 0.000008203 -0.000092353 18 6 -0.000023832 -0.000025201 0.000042461 19 6 0.000107828 0.000006913 0.000088454 20 6 0.000066913 0.000004181 0.000020164 21 6 -0.000161179 0.000046581 0.000085444 22 6 0.000058825 0.000017050 -0.000029994 23 6 -0.000183915 -0.000021309 -0.000092764 24 6 0.000056435 -0.000005431 0.000066505 25 6 -0.000016107 0.000048610 -0.000042866 26 6 0.000041174 0.000021685 0.000039254 27 6 0.000061443 0.000008980 -0.000192598 28 6 -0.000039458 -0.000027242 0.000082201 29 6 -0.000058931 -0.000006668 0.000002205 30 6 0.000037363 0.000004533 0.000023512 31 6 -0.000107201 0.000003100 -0.000108773 32 1 0.000021001 0.000027010 -0.000019511 33 1 0.000003680 0.000001936 -0.000000033 34 1 0.000035424 0.000017794 -0.000017430 35 1 0.000010369 0.000013163 0.000006540 36 1 0.000021117 0.000002851 0.000009926 37 1 -0.000008190 0.000016789 -0.000006476 38 1 -0.000011111 -0.000022022 0.000003444 39 1 0.000013488 0.000012100 0.000030782 40 1 -0.000020113 -0.000003861 -0.000002407 41 1 -0.000017739 0.000001924 -0.000017256 42 1 0.000014855 -0.000033686 -0.000009166 43 1 0.000017651 -0.000024719 -0.000000325 44 1 0.000010432 -0.000005331 0.000001436 45 1 -0.000003805 0.000017197 -0.000000246 46 1 0.000034686 0.000009948 0.000010302 47 1 0.000001658 -0.000003808 0.000022124 48 1 -0.000004589 0.000004297 -0.000029601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192598 RMS 0.000052108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154886 RMS 0.000034280 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= -2.58D-06 DEPred=-2.66D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 5.0454D-01 5.2804D-02 Trust test= 9.69D-01 RLast= 1.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00311 0.00348 0.00479 0.00664 0.00880 Eigenvalues --- 0.00975 0.01090 0.01286 0.01500 0.01617 Eigenvalues --- 0.01679 0.01707 0.01760 0.01801 0.01948 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 0.02221 0.02232 0.02248 0.02259 Eigenvalues --- 0.02263 0.02273 0.02359 0.02458 0.02494 Eigenvalues --- 0.02549 0.02829 0.03555 0.03922 0.04965 Eigenvalues --- 0.05011 0.05414 0.05565 0.05642 0.05680 Eigenvalues --- 0.05951 0.06682 0.07377 0.09292 0.12770 Eigenvalues --- 0.14864 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16019 0.16135 0.16151 0.16941 Eigenvalues --- 0.17359 0.18828 0.19692 0.21946 0.22287 Eigenvalues --- 0.22388 0.22693 0.23315 0.23559 0.23786 Eigenvalues --- 0.24196 0.24459 0.24733 0.24877 0.24945 Eigenvalues --- 0.24999 0.25000 0.25184 0.25424 0.27089 Eigenvalues --- 0.27673 0.27996 0.28472 0.29257 0.29497 Eigenvalues --- 0.30284 0.32296 0.33090 0.33211 0.34305 Eigenvalues --- 0.34328 0.34516 0.34578 0.34830 0.35210 Eigenvalues --- 0.35329 0.35376 0.35384 0.35469 0.35525 Eigenvalues --- 0.35601 0.35676 0.35807 0.35903 0.36124 Eigenvalues --- 0.36520 0.39372 0.41410 0.41890 0.42216 Eigenvalues --- 0.42896 0.42993 0.44570 0.45072 0.45962 Eigenvalues --- 0.46551 0.46693 0.46916 0.47060 0.47491 Eigenvalues --- 0.47713 0.48083 0.48440 0.50059 0.51059 Eigenvalues --- 0.52291 0.52916 0.54614 0.55780 0.59023 Eigenvalues --- 0.61509 0.64246 1.22130 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.11078853D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17078 -0.37826 -0.46420 -0.30851 0.03018 RFO-DIIS coefs: -0.02826 -0.02172 Iteration 1 RMS(Cart)= 0.00820780 RMS(Int)= 0.00002458 Iteration 2 RMS(Cart)= 0.00004080 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 3.31736 0.00005 -0.00090 0.00049 -0.00041 3.31694 R2 3.23188 0.00004 0.00023 0.00016 0.00039 3.23227 R3 2.56398 0.00007 -0.00021 0.00026 0.00005 2.56403 R4 2.54068 -0.00013 0.00024 -0.00041 -0.00017 2.54051 R5 2.66901 -0.00005 0.00047 -0.00036 0.00012 2.66912 R6 1.84069 -0.00002 0.00004 -0.00006 -0.00002 1.84067 R7 2.57220 0.00001 0.00021 -0.00006 0.00015 2.57236 R8 2.73859 -0.00012 0.00029 -0.00048 -0.00019 2.73840 R9 2.54250 0.00006 -0.00036 0.00028 -0.00008 2.54242 R10 2.45953 -0.00006 0.00010 -0.00019 -0.00010 2.45943 R11 2.60403 0.00003 -0.00028 0.00009 -0.00019 2.60385 R12 2.50928 -0.00000 0.00003 0.00001 0.00004 2.50932 R13 2.50496 -0.00007 0.00016 -0.00027 -0.00012 2.50484 R14 2.56174 0.00004 -0.00017 0.00008 -0.00010 2.56164 R15 2.21005 -0.00000 -0.00013 0.00001 -0.00013 2.20993 R16 2.94419 0.00013 -0.00041 0.00060 0.00019 2.94438 R17 2.92131 0.00002 -0.00004 0.00008 0.00004 2.92135 R18 2.88998 0.00015 -0.00055 0.00080 0.00025 2.89022 R19 2.88155 0.00004 -0.00006 0.00019 0.00012 2.88167 R20 2.83737 0.00002 0.00014 -0.00001 0.00013 2.83750 R21 2.07075 -0.00004 0.00032 -0.00013 0.00019 2.07094 R22 2.06690 0.00000 0.00000 0.00003 0.00004 2.06694 R23 2.06123 -0.00003 0.00022 -0.00020 0.00001 2.06124 R24 2.63652 0.00006 0.00003 0.00017 0.00019 2.63672 R25 2.63904 0.00007 -0.00046 0.00027 -0.00019 2.63886 R26 2.06167 0.00000 -0.00015 0.00005 -0.00010 2.06156 R27 2.06554 -0.00002 0.00009 -0.00011 -0.00002 2.06552 R28 2.06394 -0.00002 0.00006 -0.00007 -0.00001 2.06393 R29 2.61755 -0.00006 0.00007 -0.00016 -0.00009 2.61746 R30 2.62900 -0.00003 0.00023 -0.00013 0.00009 2.62910 R31 2.04990 -0.00001 0.00006 -0.00003 0.00003 2.04993 R32 2.60166 -0.00004 0.00008 -0.00010 -0.00001 2.60165 R33 2.76616 0.00005 0.00002 0.00016 0.00019 2.76635 R34 2.62151 0.00006 -0.00005 0.00016 0.00010 2.62162 R35 2.04607 0.00001 -0.00003 0.00005 0.00002 2.04609 R36 2.62019 0.00001 -0.00020 0.00007 -0.00013 2.62006 R37 2.04778 0.00002 -0.00007 0.00008 0.00001 2.04779 R38 2.04346 -0.00000 0.00016 -0.00003 0.00013 2.04359 R39 2.04230 0.00001 -0.00000 0.00004 0.00003 2.04233 R40 2.65429 0.00001 -0.00016 0.00004 -0.00012 2.65417 R41 2.65301 0.00015 -0.00029 0.00042 0.00013 2.65314 R42 2.04284 -0.00000 0.00013 -0.00005 0.00008 2.04292 R43 2.61434 -0.00007 0.00000 -0.00016 -0.00016 2.61418 R44 2.05126 -0.00000 0.00018 -0.00003 0.00015 2.05142 R45 2.61663 -0.00009 0.00018 -0.00024 -0.00006 2.61656 R46 2.04942 -0.00003 0.00008 -0.00012 -0.00004 2.04938 R47 2.65476 0.00008 -0.00020 0.00022 0.00002 2.65478 R48 2.04984 0.00001 0.00006 0.00004 0.00010 2.04995 R49 2.65253 0.00002 -0.00015 0.00006 -0.00009 2.65244 R50 2.05013 0.00003 0.00002 0.00010 0.00012 2.05025 R51 2.68976 -0.00005 0.00032 -0.00018 0.00015 2.68991 A1 1.55810 0.00000 0.00017 -0.00006 0.00012 1.55822 A2 1.86434 -0.00002 0.00005 -0.00018 -0.00013 1.86421 A3 2.09147 -0.00002 0.00047 -0.00030 0.00017 2.09163 A4 1.91202 0.00005 -0.00012 0.00025 0.00013 1.91215 A5 2.26788 -0.00003 -0.00043 -0.00002 -0.00045 2.26743 A6 1.95042 0.00004 0.00006 0.00018 0.00024 1.95066 A7 1.78042 -0.00002 0.00043 -0.00026 0.00016 1.78058 A8 1.78530 0.00007 0.00055 0.00011 0.00066 1.78596 A9 1.86412 0.00003 0.00034 0.00003 0.00037 1.86449 A10 1.89932 -0.00004 0.00019 -0.00081 -0.00062 1.89869 A11 1.93315 -0.00001 0.00008 -0.00028 -0.00019 1.93296 A12 1.92276 -0.00002 0.00046 -0.00024 0.00022 1.92298 A13 1.91587 -0.00001 -0.00011 0.00020 0.00009 1.91596 A14 1.92760 0.00005 -0.00091 0.00105 0.00014 1.92774 A15 1.93810 0.00003 -0.00015 0.00025 0.00010 1.93819 A16 1.95796 -0.00000 0.00016 -0.00016 -0.00000 1.95796 A17 1.85027 -0.00002 0.00018 -0.00028 -0.00011 1.85016 A18 1.93012 -0.00002 0.00023 -0.00020 0.00003 1.93015 A19 1.90568 0.00001 -0.00027 0.00038 0.00011 1.90579 A20 1.87841 0.00001 -0.00016 0.00003 -0.00013 1.87828 A21 1.93309 -0.00006 0.00000 -0.00035 -0.00034 1.93274 A22 1.89985 0.00001 0.00048 -0.00026 0.00023 1.90007 A23 1.87521 0.00003 -0.00060 0.00051 -0.00009 1.87512 A24 1.89863 0.00002 0.00033 -0.00022 0.00011 1.89874 A25 1.95628 0.00002 -0.00042 0.00045 0.00003 1.95631 A26 1.89981 -0.00002 0.00023 -0.00015 0.00008 1.89989 A27 2.13991 0.00008 -0.00078 0.00084 0.00006 2.13997 A28 2.11338 -0.00004 0.00041 -0.00054 -0.00013 2.11324 A29 2.02984 -0.00004 0.00036 -0.00029 0.00007 2.02991 A30 1.92707 -0.00002 -0.00022 -0.00022 -0.00044 1.92663 A31 1.93240 0.00000 -0.00006 0.00008 0.00002 1.93242 A32 1.92707 -0.00000 0.00021 -0.00004 0.00017 1.92723 A33 1.89458 0.00001 0.00002 0.00014 0.00016 1.89474 A34 1.89184 0.00001 0.00000 0.00002 0.00003 1.89187 A35 1.88979 0.00000 0.00005 0.00002 0.00007 1.88987 A36 1.98704 -0.00003 0.00004 -0.00014 -0.00010 1.98693 A37 2.11113 0.00006 0.00038 0.00020 0.00058 2.11172 A38 2.18501 -0.00003 -0.00042 -0.00006 -0.00048 2.18453 A39 2.07750 0.00004 -0.00021 0.00036 0.00016 2.07766 A40 2.04544 -0.00006 0.00050 -0.00050 -0.00000 2.04544 A41 2.16018 0.00001 -0.00029 0.00013 -0.00016 2.16002 A42 2.13355 0.00002 -0.00015 0.00017 0.00003 2.13357 A43 2.05785 -0.00004 0.00016 -0.00045 -0.00029 2.05756 A44 2.09178 0.00002 -0.00001 0.00027 0.00026 2.09203 A45 2.00131 -0.00000 -0.00001 -0.00002 -0.00003 2.00127 A46 2.08189 0.00006 -0.00019 0.00027 0.00008 2.08198 A47 2.19999 -0.00006 0.00019 -0.00025 -0.00005 2.19993 A48 2.04537 0.00002 0.00001 0.00011 0.00012 2.04549 A49 2.11260 0.00001 0.00000 0.00008 0.00008 2.11269 A50 2.12521 -0.00002 -0.00001 -0.00019 -0.00020 2.12501 A51 2.06610 0.00000 -0.00006 0.00005 -0.00001 2.06609 A52 2.12197 0.00001 -0.00008 0.00014 0.00006 2.12203 A53 2.09512 -0.00001 0.00014 -0.00019 -0.00005 2.09507 A54 1.93141 -0.00007 -0.00021 -0.00024 -0.00044 1.93096 A55 2.13701 0.00000 0.00035 -0.00016 0.00019 2.13721 A56 2.21470 0.00007 -0.00013 0.00039 0.00026 2.21496 A57 1.92788 -0.00001 -0.00027 0.00004 -0.00022 1.92766 A58 2.10430 0.00001 0.00012 0.00007 0.00019 2.10450 A59 2.25098 -0.00000 0.00014 -0.00012 0.00002 2.25100 A60 2.06802 0.00000 -0.00018 0.00009 -0.00009 2.06793 A61 2.08383 0.00001 0.00005 0.00008 0.00013 2.08396 A62 2.13133 -0.00002 0.00013 -0.00017 -0.00004 2.13129 A63 2.12147 -0.00009 0.00023 -0.00041 -0.00018 2.12129 A64 2.09206 0.00006 -0.00003 0.00021 0.00017 2.09223 A65 2.06966 0.00003 -0.00020 0.00020 0.00001 2.06966 A66 2.01541 -0.00003 -0.00065 0.00012 -0.00053 2.01488 A67 2.11552 0.00000 0.00038 -0.00016 0.00023 2.11574 A68 2.15223 0.00003 0.00027 0.00004 0.00030 2.15253 A69 2.11168 -0.00002 0.00011 -0.00012 -0.00001 2.11167 A70 2.09753 0.00001 -0.00008 0.00003 -0.00004 2.09749 A71 2.07396 0.00001 -0.00003 0.00008 0.00005 2.07402 A72 2.11144 -0.00002 -0.00004 -0.00010 -0.00014 2.11130 A73 2.07341 0.00002 -0.00006 0.00007 0.00001 2.07342 A74 2.09833 -0.00000 0.00010 0.00003 0.00013 2.09846 A75 2.09262 -0.00002 0.00027 -0.00012 0.00015 2.09277 A76 2.09993 -0.00001 0.00001 -0.00004 -0.00003 2.09991 A77 2.09063 0.00003 -0.00028 0.00016 -0.00013 2.09051 A78 2.09263 -0.00003 0.00036 -0.00015 0.00021 2.09284 A79 2.10064 0.00001 -0.00009 0.00004 -0.00005 2.10059 A80 2.08991 0.00002 -0.00027 0.00011 -0.00016 2.08975 A81 2.08834 0.00005 -0.00051 0.00029 -0.00022 2.08812 A82 2.09715 0.00000 0.00024 -0.00003 0.00022 2.09737 A83 2.09770 -0.00006 0.00026 -0.00026 0.00000 2.09770 A84 3.14385 -0.00015 0.00296 -0.00979 -0.00683 3.13701 A85 3.14192 0.00001 -0.00025 0.00049 0.00024 3.14216 D1 0.00738 0.00001 -0.00010 0.00042 0.00032 0.00770 D2 -3.13090 0.00000 0.00021 -0.00011 0.00010 -3.13079 D3 -0.00658 -0.00001 0.00036 -0.00056 -0.00020 -0.00678 D4 3.14134 0.00001 0.00082 0.00045 0.00126 -3.14058 D5 -2.87899 0.00000 -0.00365 0.00074 -0.00291 -2.88190 D6 -0.80362 -0.00003 -0.00282 0.00004 -0.00278 -0.80640 D7 1.31856 -0.00000 -0.00377 0.00064 -0.00313 1.31542 D8 3.00795 -0.00000 -0.00029 0.00017 -0.00012 3.00783 D9 0.01501 0.00000 0.00030 0.00058 0.00088 0.01589 D10 -1.03166 -0.00000 0.00102 -0.00048 0.00054 -1.03112 D11 1.05500 -0.00001 0.00173 -0.00112 0.00061 1.05562 D12 3.10961 -0.00001 0.00193 -0.00115 0.00078 3.11039 D13 1.92688 -0.00001 0.00035 -0.00096 -0.00061 1.92627 D14 -2.26964 -0.00001 0.00106 -0.00160 -0.00054 -2.27018 D15 -0.21503 -0.00001 0.00126 -0.00164 -0.00037 -0.21541 D16 -0.02167 -0.00001 -0.00025 -0.00074 -0.00099 -0.02266 D17 3.13150 -0.00001 -0.00105 -0.00062 -0.00167 3.12983 D18 -2.99490 0.00000 0.00031 -0.00025 0.00006 -2.99483 D19 0.15827 -0.00001 -0.00049 -0.00013 -0.00062 0.15766 D20 -0.00591 -0.00000 -0.00020 -0.00015 -0.00035 -0.00625 D21 3.13221 0.00000 -0.00052 0.00040 -0.00011 3.13209 D22 0.00067 -0.00000 0.00049 -0.00030 0.00019 0.00085 D23 3.14025 -0.00000 -0.00040 -0.00014 -0.00054 3.13971 D24 -0.00408 -0.00000 -0.00026 -0.00026 -0.00051 -0.00460 D25 3.12904 -0.00000 -0.00030 -0.00012 -0.00042 3.12862 D26 0.01764 0.00001 0.00009 0.00053 0.00062 0.01826 D27 -3.13617 0.00001 0.00094 0.00040 0.00134 -3.13483 D28 -0.00827 -0.00000 0.00011 -0.00016 -0.00005 -0.00832 D29 -3.14120 -0.00000 0.00015 -0.00030 -0.00015 -3.14135 D30 -0.95184 -0.00001 0.00093 -0.00007 0.00086 -0.95098 D31 1.21791 -0.00002 0.00123 -0.00027 0.00097 1.21887 D32 -3.01964 -0.00002 0.00123 -0.00049 0.00074 -3.01889 D33 -3.01190 0.00003 0.00027 0.00101 0.00128 -3.01063 D34 -0.84216 0.00002 0.00057 0.00081 0.00138 -0.84077 D35 1.20349 0.00002 0.00057 0.00059 0.00116 1.20465 D36 1.14493 -0.00001 0.00117 -0.00027 0.00090 1.14583 D37 -2.96850 -0.00002 0.00147 -0.00047 0.00100 -2.96750 D38 -0.92286 -0.00002 0.00147 -0.00069 0.00078 -0.92208 D39 1.27791 -0.00002 0.00112 -0.00105 0.00008 1.27799 D40 -0.80948 -0.00000 0.00032 -0.00038 -0.00006 -0.80954 D41 -2.91119 -0.00001 0.00008 -0.00033 -0.00026 -2.91145 D42 -2.96702 -0.00002 0.00190 -0.00162 0.00028 -2.96674 D43 1.22877 0.00000 0.00109 -0.00095 0.00014 1.22891 D44 -0.87294 -0.00000 0.00085 -0.00090 -0.00005 -0.87299 D45 -0.84765 -0.00000 0.00147 -0.00084 0.00063 -0.84702 D46 -2.93504 0.00001 0.00066 -0.00017 0.00049 -2.93455 D47 1.24644 0.00001 0.00042 -0.00013 0.00030 1.24673 D48 -3.06084 0.00003 0.00414 -0.00074 0.00340 -3.05744 D49 0.06882 0.00003 0.00339 -0.00024 0.00315 0.07197 D50 1.16808 0.00001 0.00374 -0.00073 0.00301 1.17109 D51 -1.98545 0.00000 0.00299 -0.00023 0.00276 -1.98269 D52 -0.95538 0.00001 0.00383 -0.00124 0.00259 -0.95279 D53 2.17428 0.00000 0.00309 -0.00075 0.00233 2.17662 D54 1.11666 0.00000 -0.00200 0.00053 -0.00147 1.11519 D55 -0.98202 0.00000 -0.00184 0.00045 -0.00139 -0.98342 D56 -3.07472 -0.00000 -0.00200 0.00040 -0.00161 -3.07632 D57 -1.06880 0.00000 -0.00226 0.00071 -0.00155 -1.07035 D58 3.11571 0.00000 -0.00210 0.00062 -0.00148 3.11423 D59 1.02301 -0.00000 -0.00227 0.00057 -0.00169 1.02132 D60 -3.13249 0.00000 -0.00204 0.00056 -0.00148 -3.13397 D61 1.05201 -0.00000 -0.00188 0.00048 -0.00140 1.05061 D62 -1.04069 -0.00000 -0.00204 0.00043 -0.00162 -1.04230 D63 1.78237 -0.00002 -0.00415 -0.00040 -0.00456 1.77782 D64 -1.35551 -0.00002 -0.00381 -0.00099 -0.00480 -1.36031 D65 -2.32664 -0.00000 -0.00406 -0.00035 -0.00441 -2.33106 D66 0.81866 -0.00001 -0.00372 -0.00094 -0.00466 0.81400 D67 -0.24638 0.00000 -0.00436 0.00001 -0.00434 -0.25072 D68 2.89893 -0.00000 -0.00401 -0.00057 -0.00459 2.89434 D69 -0.00227 0.00002 -0.00065 0.00070 0.00005 -0.00222 D70 3.12715 -0.00000 -0.00080 0.00037 -0.00043 3.12672 D71 -3.13247 0.00002 0.00006 0.00023 0.00029 -3.13217 D72 -0.00304 0.00000 -0.00009 -0.00010 -0.00019 -0.00323 D73 -3.12949 -0.00001 0.00067 -0.00062 0.00005 -3.12944 D74 0.01832 -0.00001 0.00096 -0.00081 0.00016 0.01847 D75 0.00089 -0.00001 -0.00004 -0.00015 -0.00019 0.00070 D76 -3.13449 -0.00001 0.00025 -0.00034 -0.00008 -3.13457 D77 3.13294 -0.00001 -0.00009 -0.00006 -0.00015 3.13279 D78 -0.00666 -0.00001 -0.00013 -0.00007 -0.00020 -0.00687 D79 0.00331 0.00000 0.00006 0.00026 0.00032 0.00363 D80 -3.13629 0.00001 0.00002 0.00025 0.00027 -3.13602 D81 0.00080 0.00001 0.00018 0.00023 0.00041 0.00121 D82 -3.14047 0.00000 -0.00013 0.00008 -0.00005 -3.14052 D83 3.13606 0.00001 -0.00012 0.00042 0.00030 3.13636 D84 -0.00520 0.00000 -0.00043 0.00027 -0.00016 -0.00537 D85 0.00489 0.00001 -0.00055 0.00061 0.00006 0.00495 D86 3.13948 -0.00001 -0.00106 -0.00050 -0.00156 3.13791 D87 -3.13453 0.00001 0.00041 0.00043 0.00084 -3.13369 D88 0.00005 -0.00001 -0.00010 -0.00068 -0.00078 -0.00073 D89 -3.10700 -0.00004 -0.00721 -0.00224 -0.00945 -3.11645 D90 0.03403 -0.00004 -0.00711 -0.00226 -0.00937 0.02466 D91 0.03234 -0.00004 -0.00821 -0.00205 -0.01027 0.02207 D92 -3.10982 -0.00004 -0.00810 -0.00208 -0.01018 -3.12001 D93 3.14130 0.00000 0.00027 -0.00003 0.00024 3.14154 D94 -0.00142 -0.00001 0.00009 -0.00017 -0.00009 -0.00150 D95 -0.00230 -0.00000 0.00032 -0.00002 0.00030 -0.00200 D96 3.13817 -0.00001 0.00014 -0.00017 -0.00003 3.13814 D97 3.13992 -0.00001 -0.00039 -0.00021 -0.00060 3.13932 D98 -0.00054 -0.00000 -0.00021 -0.00006 -0.00027 -0.00081 D99 -0.00199 -0.00000 -0.00008 -0.00006 -0.00014 -0.00213 D100 3.14073 0.00000 0.00010 0.00009 0.00019 3.14092 D101 -3.14118 -0.00000 -0.00029 -0.00019 -0.00049 3.14151 D102 0.00336 -0.00001 -0.00080 -0.00040 -0.00120 0.00216 D103 0.00097 -0.00000 -0.00040 -0.00017 -0.00057 0.00040 D104 -3.13768 -0.00001 -0.00091 -0.00037 -0.00128 -3.13896 D105 -3.14142 0.00000 0.00022 0.00019 0.00040 -3.14102 D106 0.00061 0.00000 0.00025 0.00010 0.00035 0.00096 D107 -0.00038 0.00000 0.00032 0.00016 0.00048 0.00010 D108 -3.14153 0.00000 0.00036 0.00007 0.00043 -3.14110 D109 -0.00090 0.00000 0.00021 0.00007 0.00028 -0.00062 D110 -3.14081 -0.00000 -0.00005 -0.00002 -0.00007 -3.14089 D111 3.13778 0.00001 0.00071 0.00027 0.00098 3.13876 D112 -0.00213 0.00001 0.00044 0.00018 0.00063 -0.00150 D113 -0.00027 -0.00000 -0.00005 -0.00005 -0.00010 -0.00037 D114 3.14158 -0.00000 -0.00011 -0.00011 -0.00022 3.14135 D115 3.14088 0.00000 -0.00009 0.00004 -0.00005 3.14083 D116 -0.00046 -0.00000 -0.00015 -0.00002 -0.00017 -0.00063 D117 0.00024 0.00000 0.00007 0.00004 0.00011 0.00035 D118 -3.14051 -0.00000 -0.00013 0.00002 -0.00010 -3.14061 D119 3.14016 0.00000 0.00033 0.00013 0.00046 3.14062 D120 -0.00059 0.00000 0.00014 0.00011 0.00025 -0.00034 D121 0.00034 -0.00000 -0.00015 -0.00005 -0.00020 0.00014 D122 3.14109 -0.00000 0.00005 -0.00003 0.00002 3.14111 D123 -3.14150 0.00000 -0.00009 0.00001 -0.00008 -3.14158 D124 -0.00075 0.00000 0.00011 0.00003 0.00014 -0.00062 Item Value Threshold Converged? Maximum Force 0.000155 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.053791 0.000006 NO RMS Displacement 0.008207 0.000004 NO Predicted change in Energy=-2.049717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761546 -1.443099 2.594531 2 9 0 -3.559779 -1.053603 1.719504 3 9 0 -6.949063 -0.999148 -1.518087 4 8 0 -0.809258 0.394842 -1.196376 5 7 0 -2.259264 1.998819 0.858626 6 7 0 1.601681 -1.022367 0.198958 7 7 0 -2.035057 2.785860 -0.229149 8 7 0 -3.934474 3.419125 0.837932 9 7 0 8.796763 0.587044 -1.731907 10 6 0 -1.524917 -0.147415 -0.106066 11 6 0 -0.841245 -1.500386 0.254112 12 6 0 -1.431692 0.831381 1.086878 13 6 0 -2.986636 -0.390866 -0.484611 14 6 0 -0.757428 -2.413222 -0.964523 15 6 0 0.517823 -1.304740 0.861799 16 6 0 -3.938824 -0.829556 0.436110 17 6 0 -3.441165 -0.167211 -1.785909 18 6 0 2.690880 -0.891287 1.032660 19 6 0 -5.271473 -1.041270 0.123496 20 6 0 -4.768060 -0.367070 -2.153338 21 6 0 -3.397702 2.381828 1.464712 22 6 0 2.418187 -1.082441 2.368511 23 6 0 -5.661315 -0.801877 -1.186204 24 6 0 3.999381 -0.575724 0.457141 25 6 0 -3.068965 3.617990 -0.186225 26 6 0 5.146513 -0.460895 1.259385 27 6 0 4.125862 -0.381251 -0.927542 28 6 0 6.377544 -0.162313 0.703410 29 6 0 5.352593 -0.082544 -1.495956 30 6 0 6.491661 0.029858 -0.683546 31 6 0 7.755826 0.336131 -1.261704 32 1 0 -1.479154 -1.968955 1.012072 33 1 0 -0.391885 1.151485 1.199519 34 1 0 -1.762629 0.373516 2.019937 35 1 0 -0.119611 -1.968213 -1.729566 36 1 0 -1.749500 -2.579418 -1.392169 37 1 0 -0.337419 -3.382352 -0.686583 38 1 0 -1.072238 1.329903 -1.268892 39 1 0 -2.720784 0.168021 -2.524431 40 1 0 -5.974693 -1.377753 0.874893 41 1 0 -5.109013 -0.191076 -3.166778 42 1 0 -3.779482 1.888006 2.347805 43 1 0 3.091429 -1.038312 3.212802 44 1 0 -3.190014 4.399845 -0.922944 45 1 0 5.078785 -0.608525 2.332728 46 1 0 3.242271 -0.468636 -1.550232 47 1 0 7.256600 -0.076862 1.333265 48 1 0 5.438989 0.065552 -2.567267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.426199 0.000000 3 F 8.750098 4.687451 0.000000 4 O 4.496268 4.262126 6.304277 0.000000 5 N 4.897495 3.427789 6.052337 2.983001 0.000000 6 N 2.573249 5.380864 8.721467 3.125390 4.946677 7 N 5.803296 4.567658 6.335227 2.855710 1.361233 8 N 6.984230 4.574151 5.844631 4.801216 2.196367 9 N 9.349024 12.933990 15.826963 9.622857 11.442889 10 C 3.768280 2.880026 5.669269 1.412440 2.464998 11 C 2.837214 3.120483 6.379448 2.386803 3.823696 12 C 3.500938 2.912411 6.370091 2.406499 1.449098 13 C 4.963586 2.371884 4.139916 2.421760 2.836186 14 C 3.989397 4.111659 6.375137 2.818096 5.004547 15 C 1.755251 4.174394 7.842935 2.980907 4.315753 16 C 5.208521 1.356824 3.592935 3.736086 3.316497 17 C 6.203139 3.617690 3.615134 2.755066 3.616925 18 C 2.542885 6.290377 9.972284 4.344387 5.734712 19 C 6.531830 2.340360 2.347526 4.869891 4.342345 20 C 7.367269 4.114629 2.357931 4.143477 4.578583 21 C 5.762456 3.448677 5.739360 4.210647 1.345392 22 C 1.710444 6.013163 10.141891 5.030625 5.801074 23 C 7.480526 3.594851 1.344379 4.997469 4.857899 24 C 3.975468 7.678726 11.133249 5.176787 6.779388 25 C 6.929650 5.069170 6.176325 4.063911 2.090226 26 C 4.687779 8.738567 12.422038 6.498789 7.813855 27 C 4.985092 8.156470 11.107858 5.003000 7.044499 28 C 6.062687 10.028820 13.536387 7.454511 8.904438 29 C 6.297690 9.524312 12.335776 6.187572 8.235077 30 C 6.763846 10.391342 13.505864 7.328003 9.101307 31 C 8.182674 11.783967 14.767614 8.565534 10.371227 32 H 2.793106 2.380615 6.104271 3.303564 4.046647 33 H 3.163594 3.894657 7.416683 2.546963 2.078770 34 H 3.162548 2.314450 6.426579 3.354704 2.058373 35 H 4.444097 4.956546 6.901103 2.518716 5.197518 36 H 4.846684 3.909952 5.435859 3.125477 5.127006 37 H 3.966628 4.647142 7.077068 3.840536 5.919304 38 H 5.096896 4.560644 6.326424 0.974042 2.526422 39 H 6.397351 4.495249 4.500373 2.338612 3.874261 40 H 6.952578 2.578807 2.611339 5.840716 5.020550 41 H 8.320079 5.198060 2.599412 4.765887 5.396350 42 H 5.637204 3.015974 5.772956 4.859320 2.130962 43 H 2.444271 6.816799 11.099293 6.058889 6.587581 44 H 7.882097 6.071190 6.605586 4.667206 3.131327 45 H 4.404952 8.671732 12.635287 6.937606 7.925792 46 H 4.927742 7.569759 10.205183 4.157607 6.492905 47 H 6.755969 10.867257 14.518322 8.466384 9.751174 48 H 7.127318 10.030291 12.477908 6.405339 8.645077 6 7 8 9 10 6 N 0.000000 7 N 5.283155 0.000000 8 N 7.126300 2.268804 0.000000 9 N 7.621526 11.154434 13.293200 0.000000 10 C 3.261011 2.979848 4.406507 10.474725 0.000000 11 C 2.489866 4.475560 5.840420 10.059466 1.558097 12 C 3.664168 2.432275 3.608644 10.612565 1.545913 13 C 4.681742 3.326012 4.142891 11.889515 1.529440 14 C 2.975493 5.404032 6.881768 10.043558 2.541628 15 C 1.301476 4.943720 6.491411 8.879584 2.539478 16 C 5.548928 4.139823 4.267642 12.996239 2.566363 17 C 5.486464 3.622330 4.470985 12.261269 2.548386 18 C 1.377896 6.119481 7.906509 6.863680 4.429784 19 C 6.873594 5.024507 4.710956 14.283179 3.858543 20 C 6.821753 4.594865 4.896717 13.604866 3.841556 21 C 6.179361 2.211155 1.325504 12.733602 3.517348 22 C 2.318890 6.445383 7.934927 7.764460 4.748250 23 C 7.397188 5.190141 4.989585 14.534887 4.324906 24 C 2.452573 6.941591 8.891000 5.399892 5.569427 25 C 6.595166 1.327874 1.355563 12.343876 4.070477 26 C 3.742405 8.020729 9.884155 4.834287 6.816943 27 C 2.837521 6.962418 9.084535 4.837552 5.714964 28 C 4.878835 8.962881 10.917074 3.513535 7.943825 29 C 4.222007 8.025578 10.195996 3.516580 7.016847 30 C 5.079164 8.972566 11.068258 2.592877 8.039306 31 C 6.469355 10.145379 12.270959 1.169444 9.364908 32 H 3.323962 4.945495 5.923709 10.938786 2.137834 33 H 3.114652 2.722551 4.221715 9.661424 2.162279 34 H 4.072227 3.309381 3.922981 11.208153 2.201764 35 H 2.752575 5.340542 7.082982 9.275293 2.815305 36 H 4.023245 5.497305 6.762394 11.016604 2.760279 37 H 3.180223 6.413896 7.843663 10.014094 3.494563 38 H 3.851961 2.031722 4.122614 9.907745 1.933792 39 H 5.245719 3.548468 4.831998 11.552384 2.716263 40 H 7.614763 5.837406 5.212858 15.127847 4.719800 41 H 7.553320 5.190474 5.518224 14.001248 4.713344 42 H 6.484190 3.238804 2.155937 13.285274 3.904803 43 H 3.361972 7.263069 8.652864 7.722873 5.754931 44 H 7.322526 2.102433 2.148655 12.604551 4.910948 45 H 4.100548 8.288052 9.984750 5.636844 7.054731 46 H 2.461265 6.339337 8.504333 5.656841 4.991481 47 H 5.844548 9.847395 11.734881 3.494016 8.898971 48 H 4.853917 8.290249 10.521580 3.499204 7.389103 11 12 13 14 15 11 C 0.000000 12 C 2.545440 0.000000 13 C 2.525757 2.526127 0.000000 14 C 1.524916 3.897477 3.047886 0.000000 15 C 1.501541 2.900738 3.863835 2.488062 0.000000 16 C 3.174607 3.076999 1.395291 3.819823 4.502078 17 C 3.563513 3.645281 1.396422 3.594674 4.896725 18 C 3.667840 4.468347 5.898027 4.265660 2.218629 19 C 4.455869 4.379366 2.452203 4.841760 5.842127 20 C 4.743427 4.802774 2.441042 4.656736 6.157178 21 C 4.803396 2.532161 3.414186 5.988717 5.411619 22 C 3.907590 4.486298 6.150666 4.792142 2.435361 23 C 5.078927 5.071898 2.795545 5.166593 6.529084 24 C 4.932330 5.645623 7.051631 5.293842 3.580008 25 C 5.599501 3.473708 4.020789 6.505726 6.180346 26 C 6.159900 6.706155 8.318326 6.604080 4.721750 27 C 5.226943 6.034465 7.126283 5.289310 4.131891 28 C 7.355489 7.881537 9.442007 7.665274 5.972148 29 C 6.590648 7.316611 8.405987 6.561009 5.516137 30 C 7.549329 8.158208 9.489716 7.654860 6.313160 31 C 8.920769 9.495872 10.795040 8.951131 7.719482 32 H 1.095896 2.801737 2.646304 2.150626 2.109901 33 H 2.850989 1.093779 3.456570 4.186148 2.640959 34 H 2.734702 1.090761 2.890542 4.205156 3.059132 35 H 2.162081 4.182300 3.501110 1.090933 2.749852 36 H 2.167828 4.228501 2.672812 1.093027 3.441791 37 H 2.163456 4.700866 4.001017 1.092187 2.728625 38 H 3.222335 2.434622 2.690922 3.768651 3.742924 39 H 3.746538 3.891446 2.131642 3.598735 4.911634 40 H 5.172300 5.056092 3.427926 5.628099 6.492939 41 H 5.624111 5.715042 3.426138 5.359492 7.009348 42 H 4.949544 2.866795 3.720812 6.213284 5.555958 43 H 4.943003 5.336096 7.143733 5.844153 3.495947 44 H 6.458708 4.457018 4.815019 7.234437 7.033893 45 H 6.337414 6.783199 8.546099 6.941915 4.842595 46 H 4.582060 5.521804 6.319880 4.485762 3.733575 47 H 8.292532 8.739109 10.408033 8.658121 6.865936 48 H 7.060714 7.819560 8.691198 6.863577 6.152566 16 17 18 19 20 16 C 0.000000 17 C 2.371441 0.000000 18 C 6.656775 6.787533 0.000000 19 C 1.385101 2.785648 8.015494 0.000000 20 C 2.758037 1.391258 8.127803 2.427333 0.000000 21 C 3.415234 4.131105 6.926095 4.126436 4.746010 22 C 6.649039 7.240778 1.376735 8.010784 8.520624 23 C 2.366357 2.385689 8.642368 1.387299 1.386474 24 C 7.942290 7.782023 1.463891 9.288530 9.150200 25 C 4.574344 4.126170 7.415867 5.162913 4.757853 26 C 9.130008 9.116375 2.503353 10.495786 10.485907 27 C 8.191440 7.618564 2.482278 9.478936 8.978009 28 C 10.341378 10.129352 3.772439 11.696515 11.507712 29 C 9.519523 8.798944 3.759345 10.789465 10.145971 30 C 10.525552 9.995753 4.270809 11.839340 11.362182 31 C 11.874604 11.220550 5.694237 13.172946 12.575262 32 H 2.771270 3.863219 4.307085 4.003979 4.837639 33 H 4.133774 4.466526 3.701919 5.456773 5.718266 34 H 2.948171 4.194560 4.733729 4.232032 5.195893 35 H 4.535755 3.778823 4.085158 5.552904 4.934706 36 H 3.346305 2.972457 5.333531 4.131275 3.819106 37 H 4.554923 4.602053 4.281564 5.521031 5.556427 38 H 3.973362 2.849645 4.938815 5.019440 4.161858 39 H 3.353145 1.084779 6.562098 3.870390 2.148342 40 H 2.153558 3.868338 8.680651 1.082744 3.412861 41 H 3.841588 2.165430 8.886164 3.402224 1.083644 42 H 3.326426 4.628820 7.163774 3.969162 5.130589 43 H 7.561617 8.271681 2.221502 8.915264 9.540314 44 H 5.454757 4.654652 8.148950 5.918888 5.169872 45 H 9.217553 9.473515 2.733537 10.592253 10.823283 46 H 7.459487 6.694380 2.674696 8.695580 8.033646 47 H 11.256507 11.143590 4.647521 12.623242 12.523301 48 H 9.887611 8.917502 4.628943 11.098615 10.224595 21 22 23 24 25 21 C 0.000000 22 C 6.829537 0.000000 23 C 4.720940 8.831369 0.000000 24 C 8.029891 2.531851 9.802080 0.000000 25 C 2.088482 7.663522 5.220677 8.243948 0.000000 26 C 9.007045 3.010024 11.086313 1.404526 9.285536 27 C 8.364300 3.777802 9.799627 1.403982 8.264927 28 C 10.129544 4.392687 12.203025 2.426358 10.213651 29 C 9.560667 4.954254 11.041719 2.426725 9.291501 30 C 10.389720 5.210130 12.191771 2.807020 10.223874 31 C 11.662736 6.609175 13.465527 4.230459 11.362365 32 H 4.776507 4.220795 4.866719 5.680087 5.931051 33 H 3.258682 3.775377 6.105259 4.776777 3.894957 34 H 2.648595 4.440781 5.182725 6.045175 4.135248 35 H 6.314440 4.900943 5.689119 4.866909 6.502788 36 H 5.957541 5.809756 4.301671 6.362733 6.450051 37 H 6.871621 4.713444 5.937369 5.290850 7.531036 38 H 3.739909 5.588665 5.060727 5.686117 3.224039 39 H 4.612203 7.205106 3.373171 7.389421 4.182192 40 H 4.596000 8.529862 2.162858 10.014984 5.875940 41 H 5.567685 9.385771 2.144946 9.810382 5.249236 42 H 1.081420 6.872779 4.823483 8.375875 3.149442 43 H 7.540689 1.080754 9.798861 2.938031 8.437119 44 H 3.133118 8.505354 5.764941 8.851459 1.081066 45 H 9.030310 2.702713 11.303540 2.164259 9.518109 46 H 7.829705 4.051224 8.917254 2.148076 7.641514 47 H 10.935108 5.049075 13.181271 3.409682 11.071498 48 H 9.985444 5.899579 11.219471 3.410389 9.522314 26 27 28 29 30 26 C 0.000000 27 C 2.414688 0.000000 28 C 1.383364 2.788908 0.000000 29 C 2.788821 1.384625 2.427776 0.000000 30 C 2.413554 2.413617 1.404849 1.403610 0.000000 31 C 3.714788 3.715230 2.451486 2.450651 1.423440 32 H 6.799624 6.139961 8.067647 7.518080 8.390726 33 H 5.768640 5.223381 6.913563 6.464320 7.224070 34 H 7.000781 6.628094 8.263338 7.949583 8.692539 35 H 6.240024 4.602796 7.168937 5.792696 6.985368 36 H 7.685953 6.290286 8.733996 7.528936 8.673362 37 H 6.511161 5.383823 7.575715 6.627220 7.634103 38 H 6.947807 5.483139 7.849582 6.582174 7.697098 39 H 8.752552 7.051831 9.659588 8.142478 9.395589 40 H 11.165558 10.308395 12.413076 11.644994 12.641997 41 H 11.173162 9.504382 12.121063 10.594745 11.865534 42 H 9.293836 8.852790 10.491568 10.102096 10.869139 43 H 2.893548 4.317896 4.226461 5.310250 5.280539 44 H 9.893788 8.739619 10.723641 9.664175 10.624920 45 H 1.085563 3.404273 2.130858 3.874332 3.391410 46 H 3.394134 1.084488 3.873328 2.146036 3.399732 47 H 2.146021 3.873682 1.084785 3.410244 2.159640 48 H 3.873752 2.147704 3.410299 1.084945 2.158193 31 32 33 34 35 31 C 0.000000 32 H 9.786130 0.000000 33 H 8.550299 3.309749 0.000000 34 H 10.068343 2.565798 1.776868 0.000000 35 H 8.218965 3.060218 4.287911 4.716139 0.000000 36 H 9.943272 2.495220 4.741265 4.512478 1.773118 37 H 8.925160 2.487304 4.910807 4.843864 1.770606 38 H 8.883825 4.031234 2.566665 3.493954 3.463710 39 H 10.553771 4.314529 4.500974 4.648824 3.458527 40 H 14.001056 4.536320 6.137603 4.703143 6.435358 41 H 13.015811 5.813735 6.566454 6.198311 5.487981 42 H 12.186065 4.685279 3.651963 2.543398 6.700002 43 H 6.608093 5.157474 4.580611 5.194041 5.966782 44 H 11.680751 6.872622 4.783954 5.187417 7.115488 45 H 4.580269 6.826527 5.857477 6.918612 6.736045 46 H 4.593808 5.577474 4.836632 6.205187 3.685531 47 H 2.674631 8.944081 7.747648 9.056536 8.207717 48 H 2.673096 8.050565 7.026166 8.544038 5.977957 36 37 38 39 40 36 H 0.000000 37 H 1.771025 0.000000 38 H 3.969468 4.804622 0.000000 39 H 3.126313 4.654381 2.375721 0.000000 40 H 4.943260 6.183485 5.996772 4.953054 0.000000 41 H 4.487733 6.253297 4.712844 2.499040 4.300314 42 H 6.169774 6.987989 4.552049 5.274265 4.201619 43 H 6.856774 5.697080 6.559737 8.255476 9.368863 44 H 7.141804 8.291909 3.745557 4.548986 6.660877 45 H 8.024011 6.793057 7.386763 9.221079 11.175705 46 H 5.422007 4.695723 4.682829 6.075559 9.573931 47 H 9.736560 8.524973 8.838538 10.699998 13.302989 48 H 7.749264 6.985120 6.758731 8.160528 12.008485 41 42 43 44 45 41 H 0.000000 42 H 6.041594 0.000000 43 H 10.424207 7.518043 0.000000 44 H 5.458379 4.165886 9.280866 0.000000 45 H 11.584907 9.203358 2.215588 10.200795 0.000000 46 H 8.510829 8.369795 4.799352 8.091346 4.297643 47 H 13.159476 11.255448 4.669657 11.587197 2.454480 48 H 10.568142 10.604691 6.335515 9.795386 4.959242 46 47 48 46 H 0.000000 47 H 4.958112 0.000000 48 H 2.478969 4.305594 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): 0.2935252 0.0605612 0.0593830 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 3101.6444959513 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000166 -0.000023 0.000556 Rot= 1.000000 -0.000057 -0.000005 0.000084 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 3.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1358 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1465 488. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021199 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 0.000067728 -0.000007684 0.000153729 2 9 -0.000002204 -0.000007592 0.000040157 3 9 0.000071601 0.000004383 0.000003014 4 8 0.000023200 -0.000106373 0.000046241 5 7 0.000100463 -0.000084682 -0.000147264 6 7 -0.000051409 0.000030558 -0.000078795 7 7 0.000138884 0.000014233 0.000063413 8 7 -0.000189753 0.000046129 0.000053915 9 7 0.000039803 0.000046278 -0.000248404 10 6 -0.000000522 0.000161868 -0.000101146 11 6 -0.000005191 -0.000109130 0.000089339 12 6 -0.000052793 -0.000008203 0.000045658 13 6 0.000008455 -0.000063383 0.000167402 14 6 -0.000021388 0.000004460 0.000009968 15 6 0.000003836 -0.000020545 -0.000155157 16 6 -0.000054334 0.000010129 -0.000150930 17 6 -0.000103717 -0.000019997 -0.000152260 18 6 0.000046353 -0.000014654 0.000043098 19 6 0.000063454 -0.000016546 0.000073123 20 6 0.000105520 0.000048050 -0.000018173 21 6 -0.000112324 0.000173814 -0.000003600 22 6 -0.000034806 -0.000017500 -0.000042574 23 6 -0.000133157 -0.000015766 -0.000000377 24 6 -0.000042081 0.000004743 0.000017369 25 6 0.000011137 -0.000131220 0.000106079 26 6 0.000020735 -0.000003568 0.000102613 27 6 0.000025352 -0.000001185 -0.000087960 28 6 0.000167179 0.000012149 0.000100119 29 6 -0.000074636 -0.000002042 -0.000084548 30 6 -0.000100450 0.000022540 -0.000266698 31 6 -0.000031596 -0.000082333 0.000531714 32 1 0.000017898 0.000056939 -0.000041049 33 1 -0.000022040 -0.000002042 -0.000018450 34 1 0.000066142 0.000042834 -0.000014184 35 1 0.000026436 0.000001867 -0.000030997 36 1 0.000019717 0.000013992 0.000008730 37 1 -0.000016048 0.000023210 0.000007370 38 1 0.000014478 0.000015264 0.000028171 39 1 -0.000016842 0.000011357 0.000015045 40 1 -0.000009090 0.000001017 0.000002212 41 1 -0.000007377 0.000000553 -0.000018239 42 1 0.000056355 0.000002191 -0.000033416 43 1 -0.000020597 -0.000024373 0.000000780 44 1 0.000008908 -0.000037884 0.000030717 45 1 0.000021479 0.000027568 -0.000058321 46 1 0.000024947 0.000005901 -0.000004940 47 1 -0.000027119 -0.000005109 0.000008973 48 1 -0.000020584 -0.000000220 0.000008532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531714 RMS 0.000083492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469112 RMS 0.000050342 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= -3.47D-07 DEPred=-2.05D-06 R= 1.69D-01 Trust test= 1.69D-01 RLast= 2.63D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00390 0.00477 0.00702 0.00867 Eigenvalues --- 0.00994 0.01101 0.01285 0.01510 0.01659 Eigenvalues --- 0.01684 0.01760 0.01780 0.01804 0.01946 Eigenvalues --- 0.02038 0.02044 0.02120 0.02127 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 0.02333 0.02420 0.02458 0.02493 Eigenvalues --- 0.02727 0.02829 0.03901 0.04782 0.05001 Eigenvalues --- 0.05386 0.05505 0.05638 0.05679 0.05931 Eigenvalues --- 0.06662 0.07011 0.07664 0.09300 0.12764 Eigenvalues --- 0.14859 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16013 0.16029 0.16144 0.16239 0.17016 Eigenvalues --- 0.17344 0.18831 0.19515 0.21926 0.22319 Eigenvalues --- 0.22418 0.22787 0.23327 0.23608 0.23915 Eigenvalues --- 0.24220 0.24455 0.24655 0.24894 0.24995 Eigenvalues --- 0.25000 0.25118 0.25417 0.25943 0.27199 Eigenvalues --- 0.27372 0.27985 0.28917 0.29297 0.29694 Eigenvalues --- 0.30482 0.32260 0.33139 0.33520 0.34322 Eigenvalues --- 0.34371 0.34522 0.34606 0.34874 0.35201 Eigenvalues --- 0.35356 0.35374 0.35405 0.35437 0.35505 Eigenvalues --- 0.35616 0.35677 0.35838 0.35904 0.36457 Eigenvalues --- 0.36775 0.39353 0.41410 0.41999 0.42215 Eigenvalues --- 0.42893 0.43162 0.44648 0.45235 0.46014 Eigenvalues --- 0.46695 0.46780 0.47054 0.47089 0.47505 Eigenvalues --- 0.47850 0.48151 0.48426 0.50668 0.51722 Eigenvalues --- 0.52816 0.53249 0.54895 0.56336 0.59896 Eigenvalues --- 0.62608 0.65421 1.23042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.86367000D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66208 1.16920 -0.33369 -0.22738 -0.34577 RFO-DIIS coefs: 0.04435 0.04049 -0.00929 Iteration 1 RMS(Cart)= 0.00322751 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000394 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 3.31694 0.00013 -0.00025 0.00026 0.00001 3.31695 R2 3.23227 -0.00006 0.00021 -0.00021 -0.00000 3.23227 R3 2.56403 0.00004 0.00001 0.00000 0.00001 2.56403 R4 2.54051 -0.00007 -0.00002 -0.00001 -0.00003 2.54048 R5 2.66912 -0.00007 0.00015 -0.00017 -0.00002 2.66911 R6 1.84067 0.00001 0.00003 -0.00004 -0.00000 1.84067 R7 2.57236 -0.00014 0.00016 -0.00023 -0.00007 2.57229 R8 2.73840 -0.00002 0.00015 -0.00018 -0.00003 2.73837 R9 2.54242 0.00016 -0.00014 0.00020 0.00006 2.54248 R10 2.45943 0.00002 -0.00008 0.00010 0.00001 2.45945 R11 2.60385 0.00007 -0.00018 0.00018 -0.00000 2.60384 R12 2.50932 0.00004 0.00002 0.00001 0.00003 2.50934 R13 2.50484 -0.00006 0.00004 -0.00008 -0.00004 2.50480 R14 2.56164 0.00003 -0.00014 0.00014 0.00000 2.56164 R15 2.20993 0.00015 -0.00009 0.00011 0.00001 2.20994 R16 2.94438 0.00005 -0.00013 0.00014 0.00001 2.94439 R17 2.92135 0.00006 0.00005 0.00000 0.00006 2.92141 R18 2.89022 0.00009 -0.00054 0.00064 0.00010 2.89033 R19 2.88167 -0.00003 -0.00011 0.00008 -0.00002 2.88165 R20 2.83750 -0.00001 0.00005 -0.00005 0.00001 2.83751 R21 2.07094 -0.00006 0.00026 -0.00028 -0.00001 2.07093 R22 2.06694 -0.00002 0.00001 -0.00002 -0.00001 2.06693 R23 2.06124 -0.00005 0.00016 -0.00019 -0.00003 2.06121 R24 2.63672 -0.00002 -0.00015 0.00018 0.00002 2.63674 R25 2.63886 0.00014 -0.00027 0.00030 0.00003 2.63889 R26 2.06156 0.00003 -0.00013 0.00014 0.00001 2.06157 R27 2.06552 -0.00002 0.00010 -0.00012 -0.00002 2.06551 R28 2.06393 -0.00002 0.00005 -0.00006 -0.00002 2.06392 R29 2.61746 -0.00004 0.00004 -0.00007 -0.00003 2.61743 R30 2.62910 -0.00006 0.00008 -0.00009 -0.00001 2.62909 R31 2.04993 -0.00002 0.00006 -0.00006 -0.00001 2.04993 R32 2.60165 -0.00001 0.00003 -0.00003 0.00000 2.60165 R33 2.76635 0.00000 -0.00001 0.00003 0.00002 2.76637 R34 2.62162 0.00004 -0.00001 0.00003 0.00002 2.62164 R35 2.04609 0.00001 -0.00002 0.00003 0.00001 2.04610 R36 2.62006 0.00006 -0.00005 0.00005 0.00000 2.62006 R37 2.04779 0.00002 -0.00004 0.00005 0.00001 2.04780 R38 2.04359 -0.00005 0.00011 -0.00013 -0.00002 2.04357 R39 2.04233 -0.00001 0.00000 -0.00001 -0.00001 2.04232 R40 2.65417 0.00009 -0.00015 0.00018 0.00003 2.65420 R41 2.65314 0.00009 -0.00023 0.00027 0.00005 2.65319 R42 2.04292 -0.00005 0.00009 -0.00012 -0.00003 2.04289 R43 2.61418 -0.00001 0.00003 -0.00005 -0.00002 2.61416 R44 2.05142 -0.00006 0.00013 -0.00015 -0.00002 2.05139 R45 2.61656 -0.00005 0.00012 -0.00015 -0.00002 2.61654 R46 2.04938 -0.00002 0.00007 -0.00008 -0.00001 2.04937 R47 2.65478 0.00005 -0.00017 0.00019 0.00002 2.65481 R48 2.04995 -0.00002 0.00004 -0.00004 -0.00000 2.04995 R49 2.65244 0.00008 -0.00011 0.00014 0.00003 2.65247 R50 2.05025 -0.00001 0.00001 -0.00001 0.00001 2.05025 R51 2.68991 -0.00012 0.00025 -0.00029 -0.00004 2.68987 A1 1.55822 -0.00002 0.00001 -0.00003 -0.00002 1.55820 A2 1.86421 -0.00002 0.00028 -0.00039 -0.00011 1.86410 A3 2.09163 0.00002 0.00030 -0.00028 0.00002 2.09165 A4 1.91215 -0.00001 -0.00022 0.00026 0.00004 1.91219 A5 2.26743 -0.00001 -0.00007 0.00002 -0.00004 2.26738 A6 1.95066 -0.00005 0.00013 -0.00015 -0.00002 1.95063 A7 1.78058 -0.00008 0.00045 -0.00058 -0.00013 1.78045 A8 1.78596 -0.00017 0.00047 -0.00063 -0.00015 1.78580 A9 1.86449 -0.00003 0.00047 -0.00060 -0.00013 1.86436 A10 1.89869 0.00001 0.00051 -0.00060 -0.00009 1.89860 A11 1.93296 0.00002 -0.00003 0.00005 0.00003 1.93299 A12 1.92298 0.00000 0.00029 -0.00023 0.00006 1.92304 A13 1.91596 -0.00004 -0.00061 0.00055 -0.00006 1.91590 A14 1.92774 0.00003 -0.00058 0.00077 0.00019 1.92793 A15 1.93819 -0.00001 -0.00030 0.00024 -0.00006 1.93814 A16 1.95796 0.00003 0.00026 -0.00023 0.00002 1.95798 A17 1.85016 -0.00002 0.00004 -0.00009 -0.00004 1.85012 A18 1.93015 -0.00004 0.00016 -0.00022 -0.00006 1.93009 A19 1.90579 0.00002 -0.00016 0.00019 0.00003 1.90583 A20 1.87828 0.00002 -0.00000 0.00012 0.00011 1.87839 A21 1.93274 0.00005 0.00028 -0.00028 0.00000 1.93274 A22 1.90007 -0.00001 0.00030 -0.00032 -0.00001 1.90006 A23 1.87512 -0.00003 -0.00037 0.00037 -0.00000 1.87512 A24 1.89874 -0.00002 0.00001 -0.00003 -0.00002 1.89872 A25 1.95631 0.00001 -0.00031 0.00039 0.00007 1.95639 A26 1.89989 -0.00001 0.00009 -0.00014 -0.00005 1.89984 A27 2.13997 0.00006 -0.00049 0.00056 0.00007 2.14004 A28 2.11324 -0.00001 0.00023 -0.00026 -0.00003 2.11321 A29 2.02991 -0.00005 0.00026 -0.00029 -0.00004 2.02988 A30 1.92663 0.00003 -0.00032 0.00033 0.00001 1.92664 A31 1.93242 -0.00001 -0.00004 0.00000 -0.00003 1.93239 A32 1.92723 -0.00003 0.00014 -0.00017 -0.00003 1.92720 A33 1.89474 -0.00000 0.00006 -0.00003 0.00003 1.89476 A34 1.89187 0.00000 0.00007 -0.00006 0.00001 1.89188 A35 1.88987 0.00001 0.00009 -0.00008 0.00001 1.88988 A36 1.98693 0.00001 0.00000 0.00002 0.00002 1.98696 A37 2.11172 -0.00001 0.00016 -0.00009 0.00007 2.11179 A38 2.18453 -0.00001 -0.00016 0.00007 -0.00010 2.18443 A39 2.07766 -0.00001 -0.00026 0.00028 0.00002 2.07768 A40 2.04544 -0.00004 0.00041 -0.00045 -0.00004 2.04540 A41 2.16002 0.00005 -0.00014 0.00016 0.00002 2.16003 A42 2.13357 0.00001 -0.00014 0.00017 0.00002 2.13360 A43 2.05756 -0.00000 -0.00007 0.00005 -0.00002 2.05754 A44 2.09203 -0.00001 0.00021 -0.00021 0.00000 2.09203 A45 2.00127 0.00001 -0.00005 0.00005 0.00000 2.00128 A46 2.08198 0.00004 -0.00022 0.00026 0.00004 2.08201 A47 2.19993 -0.00005 0.00027 -0.00031 -0.00004 2.19989 A48 2.04549 -0.00000 0.00001 -0.00001 0.00001 2.04549 A49 2.11269 0.00001 0.00001 0.00001 0.00002 2.11271 A50 2.12501 -0.00000 -0.00002 -0.00000 -0.00002 2.12498 A51 2.06609 -0.00000 0.00003 -0.00004 -0.00001 2.06608 A52 2.12203 0.00000 0.00000 0.00001 0.00001 2.12204 A53 2.09507 -0.00000 -0.00003 0.00003 0.00000 2.09507 A54 1.93096 0.00009 -0.00011 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0.00078 -2.96596 D43 1.22891 0.00000 0.00134 -0.00053 0.00081 1.22972 D44 -0.87299 0.00002 0.00141 -0.00058 0.00083 -0.87216 D45 -0.84702 -0.00001 0.00093 -0.00007 0.00087 -0.84615 D46 -2.93455 -0.00002 0.00038 0.00051 0.00089 -2.93366 D47 1.24673 -0.00000 0.00045 0.00046 0.00092 1.24765 D48 -3.05744 -0.00004 0.00021 -0.00024 -0.00004 -3.05747 D49 0.07197 -0.00003 0.00028 -0.00011 0.00016 0.07214 D50 1.17109 0.00001 0.00002 0.00012 0.00014 1.17123 D51 -1.98269 0.00002 0.00009 0.00025 0.00034 -1.98234 D52 -0.95279 0.00001 0.00044 -0.00045 -0.00001 -0.95280 D53 2.17662 0.00002 0.00051 -0.00032 0.00019 2.17681 D54 1.11519 0.00002 -0.00019 0.00026 0.00006 1.11526 D55 -0.98342 0.00001 -0.00003 0.00008 0.00004 -0.98337 D56 -3.07632 0.00002 -0.00021 0.00028 0.00006 -3.07626 D57 -1.07035 0.00001 -0.00042 0.00054 0.00012 -1.07023 D58 3.11423 -0.00000 -0.00027 0.00036 0.00009 3.11432 D59 1.02132 0.00001 -0.00045 0.00056 0.00012 1.02144 D60 -3.13397 -0.00000 -0.00041 0.00041 -0.00000 -3.13397 D61 1.05061 -0.00001 -0.00025 0.00023 -0.00002 1.05058 D62 -1.04230 -0.00000 -0.00043 0.00043 -0.00000 -1.04231 D63 1.77782 0.00001 -0.00099 0.00051 -0.00048 1.77733 D64 -1.36031 0.00001 -0.00031 -0.00003 -0.00034 -1.36065 D65 -2.33106 -0.00000 -0.00107 0.00049 -0.00058 -2.33164 D66 0.81400 0.00000 -0.00039 -0.00005 -0.00044 0.81356 D67 -0.25072 0.00001 -0.00118 0.00067 -0.00051 -0.25123 D68 2.89434 0.00001 -0.00050 0.00013 -0.00037 2.89397 D69 -0.00222 0.00001 -0.00052 0.00065 0.00013 -0.00209 D70 3.12672 0.00001 -0.00015 0.00025 0.00010 3.12682 D71 -3.13217 0.00000 -0.00059 0.00053 -0.00006 -3.13224 D72 -0.00323 0.00000 -0.00022 0.00012 -0.00010 -0.00333 D73 -3.12944 -0.00001 0.00014 -0.00024 -0.00010 -3.12954 D74 0.01847 -0.00001 0.00012 -0.00028 -0.00017 0.01831 D75 0.00070 0.00000 0.00020 -0.00011 0.00009 0.00079 D76 -3.13457 -0.00000 0.00018 -0.00016 0.00003 -3.13454 D77 3.13279 -0.00000 0.00042 -0.00040 0.00002 3.13281 D78 -0.00687 0.00000 0.00034 -0.00033 0.00000 -0.00686 D79 0.00363 -0.00000 0.00006 -0.00001 0.00005 0.00369 D80 -3.13602 -0.00000 -0.00003 0.00006 0.00004 -3.13599 D81 0.00121 -0.00000 -0.00002 -0.00001 -0.00004 0.00118 D82 -3.14052 0.00000 -0.00020 0.00020 -0.00001 -3.14053 D83 3.13636 0.00000 -0.00000 0.00003 0.00003 3.13639 D84 -0.00537 0.00001 -0.00019 0.00025 0.00006 -0.00531 D85 0.00495 -0.00000 -0.00050 0.00051 0.00000 0.00496 D86 3.13791 -0.00001 -0.00038 0.00012 -0.00026 3.13765 D87 -3.13369 -0.00001 -0.00002 0.00005 0.00003 -3.13366 D88 -0.00073 -0.00001 0.00010 -0.00034 -0.00024 -0.00097 D89 -3.11645 -0.00004 -0.00120 -0.00098 -0.00219 -3.11864 D90 0.02466 -0.00004 -0.00116 -0.00103 -0.00219 0.02247 D91 0.02207 -0.00003 -0.00171 -0.00051 -0.00222 0.01985 D92 -3.12001 -0.00003 -0.00166 -0.00056 -0.00222 -3.12222 D93 3.14154 -0.00001 0.00014 -0.00020 -0.00005 3.14149 D94 -0.00150 -0.00000 0.00014 -0.00013 0.00001 -0.00149 D95 -0.00200 -0.00001 0.00023 -0.00027 -0.00004 -0.00204 D96 3.13814 -0.00000 0.00022 -0.00020 0.00002 3.13816 D97 3.13932 0.00001 -0.00016 0.00021 0.00005 3.13937 D98 -0.00081 0.00000 -0.00015 0.00014 -0.00002 -0.00082 D99 -0.00213 0.00000 0.00002 0.00000 0.00002 -0.00211 D100 3.14092 -0.00000 0.00003 -0.00007 -0.00004 3.14088 D101 3.14151 -0.00000 -0.00005 -0.00007 -0.00012 3.14139 D102 0.00216 -0.00001 -0.00009 -0.00022 -0.00031 0.00184 D103 0.00040 -0.00000 -0.00009 -0.00003 -0.00012 0.00028 D104 -3.13896 -0.00001 -0.00013 -0.00018 -0.00031 -3.13927 D105 -3.14102 0.00000 0.00003 0.00009 0.00011 -3.14091 D106 0.00096 0.00000 0.00010 -0.00004 0.00007 0.00102 D107 0.00010 0.00000 0.00007 0.00004 0.00011 0.00021 D108 -3.14110 -0.00000 0.00015 -0.00008 0.00006 -3.14104 D109 -0.00062 0.00000 0.00005 -0.00000 0.00005 -0.00058 D110 -3.14089 -0.00000 0.00001 -0.00005 -0.00004 -3.14093 D111 3.13876 0.00001 0.00009 0.00015 0.00024 3.13900 D112 -0.00150 0.00001 0.00005 0.00010 0.00015 -0.00135 D113 -0.00037 -0.00000 -0.00000 -0.00003 -0.00003 -0.00040 D114 3.14135 -0.00000 -0.00000 -0.00005 -0.00005 3.14130 D115 3.14083 0.00000 -0.00008 0.00010 0.00002 3.14085 D116 -0.00063 0.00000 -0.00008 0.00008 -0.00000 -0.00063 D117 0.00035 0.00000 0.00002 0.00002 0.00004 0.00039 D118 -3.14061 0.00000 -0.00004 0.00004 -0.00000 -3.14062 D119 3.14062 0.00000 0.00006 0.00006 0.00012 3.14074 D120 -0.00034 0.00000 -0.00000 0.00008 0.00008 -0.00026 D121 0.00014 -0.00000 -0.00004 -0.00000 -0.00005 0.00010 D122 3.14111 -0.00000 0.00002 -0.00002 -0.00000 3.14110 D123 -3.14158 -0.00000 -0.00004 0.00002 -0.00002 3.14158 D124 -0.00062 -0.00000 0.00002 -0.00000 0.00002 -0.00060 Item Value Threshold Converged? Maximum Force 0.000469 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.014438 0.000006 NO RMS Displacement 0.003228 0.000004 NO Predicted change in Energy=-2.048830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762694 -1.441184 2.595881 2 9 0 -3.562057 -1.054052 1.718089 3 9 0 -6.946448 -0.999424 -1.524557 4 8 0 -0.807585 0.396682 -1.193130 5 7 0 -2.261510 1.998703 0.861319 6 7 0 1.601945 -1.022226 0.199657 7 7 0 -2.036976 2.786792 -0.225581 8 7 0 -3.938312 3.417215 0.840069 9 7 0 8.794706 0.583744 -1.739547 10 6 0 -1.524640 -0.146338 -0.104129 11 6 0 -0.841071 -1.499365 0.256070 12 6 0 -1.433104 0.831859 1.089475 13 6 0 -2.985800 -0.390060 -0.484869 14 6 0 -0.757839 -2.412365 -0.962467 15 6 0 0.518292 -1.303875 0.863155 16 6 0 -3.939219 -0.829549 0.434216 17 6 0 -3.438482 -0.166063 -1.786772 18 6 0 2.691507 -0.890823 1.032834 19 6 0 -5.271310 -1.041599 0.119523 20 6 0 -4.764747 -0.366241 -2.156278 21 6 0 -3.400855 2.380219 1.466712 22 6 0 2.419314 -1.081023 2.368923 23 6 0 -5.659294 -0.801777 -1.190664 24 6 0 3.999883 -0.575956 0.456623 25 6 0 -3.071969 3.617617 -0.183083 26 6 0 5.146831 -0.458306 1.258751 27 6 0 4.126439 -0.385047 -0.928573 28 6 0 6.377785 -0.160564 0.702182 29 6 0 5.353085 -0.087206 -1.497590 30 6 0 6.491973 0.027936 -0.685286 31 6 0 7.756086 0.333326 -1.263970 32 1 0 -1.478847 -1.967660 1.014300 33 1 0 -0.393660 1.152801 1.203009 34 1 0 -1.764240 0.373226 2.022064 35 1 0 -0.120155 -1.967606 -1.727773 36 1 0 -1.750090 -2.578384 -1.389746 37 1 0 -0.337967 -3.381540 -0.684508 38 1 0 -1.070916 1.331649 -1.265559 39 1 0 -2.717119 0.169764 -2.524059 40 1 0 -5.975544 -1.378673 0.869709 41 1 0 -5.104242 -0.189965 -3.170164 42 1 0 -3.782925 1.885282 2.349041 43 1 0 3.092928 -1.036696 3.212902 44 1 0 -3.193177 4.399789 -0.919419 45 1 0 5.079003 -0.602863 2.332494 46 1 0 3.243004 -0.474553 -1.551175 47 1 0 7.256674 -0.072879 1.331963 48 1 0 5.439549 0.058078 -2.569284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429882 0.000000 3 F 8.752373 4.687413 0.000000 4 O 4.494455 4.262270 6.304331 0.000000 5 N 4.897687 3.427068 6.052257 2.983476 0.000000 6 N 2.573277 5.382709 8.720576 3.123938 4.948747 7 N 5.802980 4.566816 6.334484 2.856603 1.361195 8 N 6.984724 4.572168 5.843547 4.801976 2.196427 9 N 9.349304 12.935502 15.822028 9.619644 11.445808 10 C 3.768099 2.880189 5.669336 1.412432 2.465009 11 C 2.837281 3.120828 6.379358 2.386691 3.823670 12 C 3.501073 2.912775 6.370536 2.406437 1.449082 13 C 4.964584 2.371915 4.139928 2.421821 2.836020 14 C 3.989618 4.110235 6.372694 2.818940 5.004472 15 C 1.755256 4.176431 7.843227 2.979623 4.316750 16 C 5.211034 1.356829 3.592920 3.736178 3.316042 17 C 6.203503 3.617713 3.615117 2.755125 3.617162 18 C 2.542898 6.293114 9.972072 4.342376 5.736824 19 C 6.534617 2.340324 2.347523 4.869964 4.341958 20 C 7.368251 4.114641 2.357925 4.143530 4.578761 21 C 5.763096 3.447230 5.739417 4.211203 1.345423 22 C 1.710443 6.016736 10.143143 5.028391 5.802388 23 C 7.482559 3.594842 1.344364 4.997538 4.857804 24 C 3.975479 7.681329 11.132231 5.174887 6.782160 25 C 6.929556 5.067458 6.174804 4.064733 2.090096 26 C 4.687710 8.741318 12.421232 6.495983 7.815265 27 C 4.985176 8.158759 11.105921 5.002567 7.049246 28 C 6.062617 10.031493 13.535037 7.451998 8.906468 29 C 6.297734 9.526550 12.333345 6.187140 8.239996 30 C 6.763801 10.393769 13.503740 7.326488 9.104910 31 C 8.182595 11.786342 14.765115 8.564198 10.375093 32 H 2.793399 2.381127 6.105566 3.303552 4.045739 33 H 3.163227 3.895413 7.416921 2.546474 2.078741 34 H 3.163344 2.315528 6.427906 3.354581 2.058345 35 H 4.444156 4.955324 6.897605 2.519575 5.198116 36 H 4.846909 3.907103 5.432626 3.126978 5.126263 37 H 3.967037 4.645904 7.074757 3.841119 5.919173 38 H 5.095237 4.560648 6.326362 0.974040 2.527070 39 H 6.396720 4.495271 4.500358 2.338629 3.874710 40 H 6.956107 2.578769 2.611320 5.840804 5.020039 41 H 8.320683 5.198077 2.599417 4.765929 5.396689 42 H 5.638169 3.014393 5.773575 4.859584 2.130935 43 H 2.444241 6.820820 11.101079 6.056541 6.588899 44 H 7.881827 6.069341 6.603389 4.668065 3.131173 45 H 4.404847 8.674616 12.635092 6.934048 7.925631 46 H 4.927919 7.571840 10.202996 4.158668 6.498985 47 H 6.755851 10.869992 14.517123 8.463383 9.752373 48 H 7.127390 10.032314 12.474883 6.405868 8.651091 6 7 8 9 10 6 N 0.000000 7 N 5.284997 0.000000 8 N 7.128339 2.268948 0.000000 9 N 7.620726 11.156650 13.297095 0.000000 10 C 3.261134 2.980016 4.406386 10.473611 0.000000 11 C 2.489813 4.475860 5.840096 10.058331 1.558105 12 C 3.666187 2.432241 3.608648 10.614755 1.545943 13 C 4.681412 3.325641 4.142232 11.887087 1.529494 14 C 2.975164 5.404667 6.881028 10.041496 2.541575 15 C 1.301483 4.944522 6.492345 8.878975 2.539508 16 C 5.549471 4.139055 4.266113 12.995210 2.566472 17 C 5.484963 3.622277 4.471019 12.256237 2.548424 18 C 1.377895 6.121030 7.908909 6.863635 4.429767 19 C 6.873749 5.023604 4.709256 14.281131 3.858633 20 C 6.820229 4.594556 4.896492 13.599078 3.841610 21 C 6.181429 2.211182 1.325482 12.737312 3.517274 22 C 2.318893 6.445927 7.936684 7.765089 4.748094 23 C 7.396430 5.189451 4.988542 14.530625 4.324988 24 C 2.452610 6.943857 8.894234 5.399851 5.569504 25 C 6.596977 1.327888 1.355563 12.346860 4.070358 26 C 3.742447 8.021283 9.886091 4.835561 6.816399 27 C 2.837600 6.967240 9.089857 4.836213 5.715888 28 C 4.878898 8.964142 10.919770 3.515329 7.943467 29 C 4.222081 8.030621 10.201749 3.514751 7.017716 30 C 5.079207 8.975833 11.072704 2.592868 8.039540 31 C 6.469403 10.148980 12.275842 1.169451 9.365211 32 H 3.323968 4.945061 5.922517 10.937972 2.137801 33 H 3.117675 2.722367 4.221830 9.664809 2.162287 34 H 4.074267 3.309320 3.922954 11.210949 2.201829 35 H 2.752155 5.341824 7.082968 9.272770 2.815283 36 H 4.022930 5.497517 6.760740 11.014270 2.760160 37 H 3.179837 6.414481 7.842824 10.012108 3.494504 38 H 3.851204 2.032797 4.123738 9.905278 1.933709 39 H 5.243451 3.548863 4.832661 11.545950 2.716245 40 H 7.615403 5.836359 5.210733 15.126784 4.719911 41 H 7.551245 5.190354 5.518434 13.993787 4.713388 42 H 6.486160 3.238787 2.155913 13.289370 3.904532 43 H 3.361976 7.263479 8.654825 7.724173 5.754768 44 H 7.324191 2.102372 2.148599 12.607305 4.910803 45 H 4.100584 8.286776 9.985005 5.638794 7.053626 46 H 2.461389 6.346004 8.510888 5.654810 4.993205 47 H 5.844599 9.847618 11.736713 3.497266 8.898271 48 H 4.853999 8.296822 10.528617 3.495978 7.390447 11 12 13 14 15 11 C 0.000000 12 C 2.545520 0.000000 13 C 2.525750 2.526363 0.000000 14 C 1.524903 3.897620 3.046577 0.000000 15 C 1.501545 2.901815 3.864051 2.488003 0.000000 16 C 3.174730 3.077377 1.395304 3.818011 4.503152 17 C 3.563347 3.645570 1.396440 3.593215 4.896202 18 C 3.667805 4.470263 5.897966 4.265478 2.218618 19 C 4.455919 4.379781 2.452213 4.839537 5.843053 20 C 4.743272 4.803145 2.441071 4.654796 6.156837 21 C 4.803054 2.532148 3.413998 5.987930 5.412628 22 C 3.907591 4.487453 6.151164 4.792175 2.435341 23 C 5.078872 5.072325 2.795572 5.164332 6.529383 24 C 4.932316 5.647990 7.051293 5.293594 3.580029 25 C 5.599398 3.473576 4.019946 6.505637 6.181074 26 C 6.159882 6.707364 8.317726 6.604339 4.721743 27 C 5.226972 6.038368 7.126068 5.288415 4.131980 28 C 7.355493 7.883202 9.441318 7.665429 5.972163 29 C 6.590682 7.320515 8.405614 6.560192 5.516215 30 C 7.549327 8.161061 9.489103 7.654520 6.313181 31 C 8.920783 9.498865 10.794369 8.950790 7.719504 32 H 1.095888 2.800902 2.647119 2.150633 2.109981 33 H 2.851465 1.093771 3.456666 4.187162 2.642426 34 H 2.734516 1.090743 2.891285 4.204734 3.060342 35 H 2.162083 4.183028 3.499341 1.090938 2.749739 36 H 2.167788 4.228093 2.671057 1.093019 3.441728 37 H 2.163419 4.700965 3.999979 1.092179 2.728577 38 H 3.222239 2.434574 2.690825 3.769287 3.742058 39 H 3.746287 3.891618 2.131639 3.597879 4.910470 40 H 5.172421 5.056532 3.427945 5.625819 6.494270 41 H 5.623899 5.715410 3.426171 5.357631 7.008663 42 H 4.948825 2.866682 3.720703 6.211843 5.556892 43 H 4.943001 5.337172 7.144409 5.844192 3.495918 44 H 6.458653 4.456863 4.813989 7.234512 7.034512 45 H 6.337390 6.783145 8.545400 6.942607 4.842567 46 H 4.582144 5.526819 6.319980 4.484243 3.733741 47 H 8.292519 8.740113 10.407197 8.658523 6.865924 48 H 7.060768 7.824232 8.690922 6.862403 6.152668 16 17 18 19 20 16 C 0.000000 17 C 2.371441 0.000000 18 C 6.657974 6.786178 0.000000 19 C 1.385086 2.785639 8.016441 0.000000 20 C 2.758045 1.391253 8.126583 2.427342 0.000000 21 C 3.414454 4.131601 6.928552 4.125816 4.746505 22 C 6.651111 7.240216 1.376735 8.012930 8.520511 23 C 2.366360 2.385682 8.642207 1.387312 1.386476 24 C 7.943183 7.780110 1.463902 9.288998 9.148223 25 C 4.572795 4.125819 7.417690 5.161101 4.757112 26 C 9.130936 9.114177 2.503343 10.496463 10.483811 27 C 8.192045 7.616592 2.482329 9.478779 8.975567 28 C 10.342142 10.126896 3.772434 11.696885 11.505178 29 C 9.519972 8.796676 3.759368 10.789055 10.143090 30 C 10.526078 9.993240 4.270784 11.839192 11.359267 31 C 11.875026 11.217890 5.694191 13.172605 12.572067 32 H 2.772224 3.864185 4.307177 4.005121 4.838828 33 H 4.134215 4.466445 3.704540 5.457179 5.718278 34 H 2.949315 4.195372 4.736040 4.233312 5.196961 35 H 4.533720 3.776286 4.084832 5.550171 4.931554 36 H 3.343284 2.971126 5.333342 4.127783 3.816977 37 H 4.553374 4.600812 4.281430 5.519027 5.554685 38 H 3.973307 2.849592 4.937390 5.019369 4.161802 39 H 3.353139 1.084775 6.559692 3.870377 2.148335 40 H 2.153558 3.868333 8.682303 1.082748 3.412865 41 H 3.841601 2.165434 8.884261 3.402240 1.083649 42 H 3.325851 4.629428 7.166409 3.968963 5.131397 43 H 7.564065 8.271278 2.221511 8.917930 9.540475 44 H 5.452969 4.653975 8.150544 5.916650 5.168626 45 H 9.218631 9.471361 2.733527 10.593333 10.821482 46 H 7.460035 6.692752 2.674795 8.695189 8.031312 47 H 11.257287 11.140985 4.647500 12.623740 12.520721 48 H 9.887881 8.915268 4.628974 11.097814 10.221462 21 22 23 24 25 21 C 0.000000 22 C 6.831438 0.000000 23 C 4.720942 8.832471 0.000000 24 C 8.033068 2.531834 9.801237 0.000000 25 C 2.088335 7.664473 5.219244 8.246597 0.000000 26 C 9.009074 3.009918 11.085574 1.404543 9.286588 27 C 8.369243 3.777849 9.798107 1.404006 8.270075 28 C 10.132220 4.392581 12.201855 2.426369 10.215488 29 C 9.565916 4.954252 11.039805 2.426722 9.297052 30 C 10.393863 5.210042 12.190042 2.806983 10.227757 31 C 11.667207 6.609042 13.463515 4.230401 11.366690 32 H 4.775233 4.220994 4.867986 5.680169 5.930184 33 H 3.258729 3.776527 6.105484 4.780054 3.894856 34 H 2.648574 4.442666 5.183984 6.047865 4.135082 35 H 6.314374 4.900801 5.685922 4.866517 6.503383 36 H 5.955848 5.809786 4.298586 6.362467 6.449327 37 H 6.870728 4.713641 5.935309 5.290597 7.530895 38 H 3.740778 5.586784 5.060664 5.684881 3.225153 39 H 4.613010 7.203380 3.373162 7.386385 4.182556 40 H 4.595074 8.532871 2.162859 10.016194 5.873843 41 H 5.568483 9.385061 2.144952 9.807532 5.248854 42 H 1.081409 6.875109 4.823956 8.379203 3.149301 43 H 7.542791 1.080749 9.800406 2.938013 8.438086 44 H 3.132956 8.506030 5.762950 8.853905 1.081053 45 H 9.030855 2.702574 11.303239 2.164281 9.517295 46 H 7.835702 4.051350 8.915601 2.148115 7.648295 47 H 10.937036 5.048929 13.180180 3.409691 11.072307 48 H 9.991714 5.899599 11.217141 3.410389 9.529439 26 27 28 29 30 26 C 0.000000 27 C 2.414737 0.000000 28 C 1.383353 2.788963 0.000000 29 C 2.788848 1.384612 2.427836 0.000000 30 C 2.413528 2.413607 1.404862 1.403624 0.000000 31 C 3.714702 3.715224 2.451407 2.450681 1.423418 32 H 6.799817 6.139922 8.067817 7.518044 8.390767 33 H 5.770253 5.228758 6.915796 6.469617 7.227927 34 H 7.002643 6.631843 8.265567 7.953382 8.695633 35 H 6.240068 4.601822 7.168912 5.791826 6.984927 36 H 7.686142 6.289435 8.734092 7.528127 8.672991 37 H 6.511878 5.382328 7.576207 6.625844 7.633650 38 H 6.945248 5.483895 7.847411 6.582916 7.696342 39 H 8.749048 7.048948 9.655829 8.139280 9.391942 40 H 11.167169 10.308791 12.414371 11.645164 12.642608 41 H 11.170130 9.500961 12.117462 10.590740 11.861463 42 H 9.296326 8.857493 10.494649 10.107124 10.873381 43 H 2.893399 4.317940 4.226300 5.310233 5.280419 44 H 9.894506 8.744799 10.725191 9.669850 10.628737 45 H 1.085551 3.404318 2.130817 3.874347 3.391370 46 H 3.394187 1.084481 3.873378 2.146008 3.399714 47 H 2.146007 3.873738 1.084785 3.410311 2.159681 48 H 3.873782 2.147685 3.410363 1.084947 2.158229 31 32 33 34 35 31 C 0.000000 32 H 9.786165 0.000000 33 H 8.554291 3.309157 0.000000 34 H 10.071555 2.564525 1.776817 0.000000 35 H 8.218550 3.060230 4.289665 4.716333 0.000000 36 H 9.942899 2.495194 4.741732 4.511391 1.773133 37 H 8.924668 2.487289 4.911829 4.843352 1.770608 38 H 8.883277 4.031080 2.566026 3.493957 3.464488 39 H 10.550005 4.315308 4.500650 4.649367 3.456392 40 H 14.001471 4.537411 6.138149 4.704482 6.432678 41 H 13.011358 5.814932 6.566372 6.199358 5.484672 42 H 12.190619 4.683532 3.651990 2.543288 6.699331 43 H 6.607903 5.157680 4.581470 5.195965 5.966637 44 H 11.685084 6.871871 4.783818 5.187233 7.116222 45 H 4.580150 6.826836 5.857314 6.919472 6.736433 46 H 4.593807 5.577356 4.843464 6.209611 3.683915 47 H 2.674562 8.944295 7.748970 9.058263 8.207897 48 H 2.673190 8.050459 7.032421 8.548355 5.976776 36 37 38 39 40 36 H 0.000000 37 H 1.771020 0.000000 38 H 3.970524 4.805100 0.000000 39 H 3.126360 4.653609 2.375665 0.000000 40 H 4.939525 6.181371 5.996715 4.953044 0.000000 41 H 4.486065 6.251562 4.712807 2.499043 4.300322 42 H 6.167273 6.986384 4.552673 5.275040 4.201119 43 H 6.856820 5.697291 6.557687 8.253781 9.372549 44 H 7.141331 8.291953 3.746636 4.549133 6.658316 45 H 8.024603 6.794623 7.383077 9.217514 11.177863 46 H 5.420623 4.693084 4.685494 6.073279 9.573910 47 H 9.736890 8.525957 8.835642 10.695996 13.304524 48 H 7.748107 6.983054 6.760758 8.157559 12.008134 41 42 43 44 45 41 H 0.000000 42 H 6.042694 0.000000 43 H 10.423727 7.520742 0.000000 44 H 5.457460 4.165739 9.281516 0.000000 45 H 11.582237 9.204613 2.215361 10.199530 0.000000 46 H 8.507564 8.375213 4.799474 8.098318 4.297701 47 H 13.155801 11.257956 4.669438 11.587616 2.454424 48 H 10.563812 10.610496 6.335521 9.802881 4.959260 46 47 48 46 H 0.000000 47 H 4.958161 0.000000 48 H 2.478922 4.305672 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): 0.2934036 0.0605479 0.0593908 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 3101.5939440334 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000025 0.000001 -0.000411 Rot= 1.000000 -0.000037 -0.000005 0.000007 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1333 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2907 1151. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021404 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 0.000068349 -0.000001449 0.000144740 2 9 0.000013971 0.000009743 0.000035054 3 9 0.000060648 0.000005241 0.000001316 4 8 -0.000010986 -0.000062128 0.000026173 5 7 0.000111549 -0.000069082 -0.000077714 6 7 -0.000045007 0.000022293 -0.000058671 7 7 0.000075588 -0.000006593 0.000050982 8 7 -0.000132139 0.000041915 0.000042453 9 7 0.000106210 0.000034476 -0.000070699 10 6 0.000009215 0.000140141 -0.000090022 11 6 -0.000011895 -0.000102713 0.000087129 12 6 -0.000062789 -0.000026481 0.000043117 13 6 0.000007765 -0.000052776 0.000179755 14 6 -0.000018668 -0.000002040 0.000010540 15 6 -0.000012827 0.000005194 -0.000159925 16 6 -0.000030703 0.000018555 -0.000139022 17 6 -0.000095560 -0.000009223 -0.000141811 18 6 0.000051137 -0.000008260 0.000040836 19 6 0.000048665 -0.000016323 0.000057265 20 6 0.000102496 0.000045931 -0.000015370 21 6 -0.000119554 0.000098592 -0.000007040 22 6 -0.000037091 -0.000021525 -0.000038978 23 6 -0.000118581 -0.000021306 0.000008137 24 6 -0.000038899 0.000001314 0.000022531 25 6 0.000024132 -0.000064675 0.000050555 26 6 0.000008813 -0.000005016 0.000102307 27 6 0.000031633 -0.000004269 -0.000052452 28 6 0.000116871 0.000006679 0.000073659 29 6 -0.000041675 0.000006879 -0.000112094 30 6 0.000000523 0.000012029 -0.000039677 31 6 -0.000179345 -0.000057020 0.000139174 32 1 0.000012049 0.000047741 -0.000036936 33 1 -0.000013245 -0.000010071 -0.000019564 34 1 0.000050895 0.000028131 -0.000002008 35 1 0.000025096 0.000002140 -0.000033549 36 1 0.000025091 0.000007340 0.000006367 37 1 -0.000009338 0.000018591 0.000002911 38 1 0.000019152 0.000005892 0.000015081 39 1 -0.000015789 0.000009692 0.000010484 40 1 -0.000005651 0.000001370 0.000001073 41 1 -0.000005210 0.000000487 -0.000014879 42 1 0.000053383 -0.000004400 -0.000025100 43 1 -0.000018140 -0.000024723 0.000001337 44 1 0.000007369 -0.000025444 0.000023330 45 1 0.000013597 0.000023262 -0.000050425 46 1 0.000020631 0.000006173 -0.000007572 47 1 -0.000027537 -0.000005303 0.000006816 48 1 -0.000014199 0.000001019 0.000010386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179755 RMS 0.000057557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130540 RMS 0.000031071 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= -2.05D-06 DEPred=-2.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.0454D-01 2.7675D-02 Trust test= 1.00D+00 RLast= 9.22D-03 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00172 0.00396 0.00478 0.00691 0.00849 Eigenvalues --- 0.00994 0.01073 0.01283 0.01507 0.01654 Eigenvalues --- 0.01689 0.01761 0.01771 0.01803 0.01956 Eigenvalues --- 0.02036 0.02044 0.02119 0.02126 0.02139 Eigenvalues --- 0.02162 0.02171 0.02172 0.02188 0.02207 Eigenvalues --- 0.02213 0.02231 0.02240 0.02259 0.02261 Eigenvalues --- 0.02272 0.02332 0.02415 0.02458 0.02512 Eigenvalues --- 0.02700 0.02820 0.03899 0.04928 0.05014 Eigenvalues --- 0.05400 0.05556 0.05659 0.05687 0.05926 Eigenvalues --- 0.06721 0.07413 0.08891 0.09294 0.12761 Eigenvalues --- 0.14932 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16016 0.16030 0.16138 0.16231 0.17015 Eigenvalues --- 0.17397 0.18959 0.19236 0.22009 0.22306 Eigenvalues --- 0.22425 0.22860 0.23308 0.23631 0.24070 Eigenvalues --- 0.24232 0.24438 0.24858 0.24922 0.24997 Eigenvalues --- 0.25010 0.25097 0.25496 0.26137 0.26631 Eigenvalues --- 0.27375 0.27959 0.28765 0.29395 0.29782 Eigenvalues --- 0.30362 0.32231 0.33127 0.33585 0.34321 Eigenvalues --- 0.34383 0.34524 0.34604 0.34920 0.35184 Eigenvalues --- 0.35355 0.35367 0.35405 0.35426 0.35500 Eigenvalues --- 0.35597 0.35667 0.35839 0.35901 0.36492 Eigenvalues --- 0.36692 0.39206 0.41409 0.41977 0.42228 Eigenvalues --- 0.42874 0.43257 0.44647 0.45190 0.45905 Eigenvalues --- 0.46664 0.46730 0.47063 0.47368 0.47487 Eigenvalues --- 0.47999 0.48090 0.48467 0.49889 0.51860 Eigenvalues --- 0.52730 0.53033 0.54713 0.55767 0.59728 Eigenvalues --- 0.61979 0.64890 1.23278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.43267427D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84363 -0.47638 0.44879 -0.50455 -0.24905 RFO-DIIS coefs: -0.17591 0.03754 0.06068 0.01526 Iteration 1 RMS(Cart)= 0.00711660 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31695 0.00012 -0.00012 0.00011 -0.00001 3.31694 R2 3.23227 -0.00006 0.00055 -0.00047 0.00008 3.23235 R3 2.56403 0.00004 0.00023 -0.00017 0.00005 2.56409 R4 2.54048 -0.00006 -0.00041 0.00027 -0.00014 2.54034 R5 2.66911 -0.00005 -0.00001 0.00005 0.00004 2.66915 R6 1.84067 -0.00000 -0.00000 -0.00002 -0.00002 1.84065 R7 2.57229 -0.00010 0.00023 -0.00033 -0.00011 2.57218 R8 2.73837 -0.00004 -0.00023 0.00010 -0.00013 2.73823 R9 2.54248 0.00012 0.00000 0.00011 0.00011 2.54259 R10 2.45945 0.00002 -0.00030 0.00028 -0.00001 2.45944 R11 2.60384 0.00007 -0.00026 0.00020 -0.00006 2.60378 R12 2.50934 0.00003 0.00006 0.00002 0.00008 2.50943 R13 2.50480 -0.00002 -0.00021 0.00012 -0.00008 2.50471 R14 2.56164 0.00004 -0.00017 0.00014 -0.00003 2.56161 R15 2.20994 0.00013 -0.00017 0.00017 0.00000 2.20994 R16 2.94439 0.00004 0.00035 -0.00030 0.00005 2.94444 R17 2.92141 0.00002 0.00014 -0.00005 0.00010 2.92150 R18 2.89033 0.00004 -0.00003 0.00011 0.00008 2.89040 R19 2.88165 -0.00001 0.00006 -0.00008 -0.00002 2.88163 R20 2.83751 -0.00002 0.00011 -0.00008 0.00003 2.83754 R21 2.07093 -0.00005 0.00034 -0.00025 0.00008 2.07101 R22 2.06693 -0.00002 0.00005 -0.00008 -0.00003 2.06690 R23 2.06121 -0.00003 0.00007 -0.00011 -0.00004 2.06117 R24 2.63674 -0.00006 -0.00002 -0.00002 -0.00004 2.63670 R25 2.63889 0.00013 -0.00022 0.00025 0.00003 2.63892 R26 2.06157 0.00004 -0.00016 0.00017 0.00001 2.06158 R27 2.06551 -0.00003 0.00003 -0.00009 -0.00006 2.06545 R28 2.06392 -0.00002 0.00001 -0.00004 -0.00003 2.06389 R29 2.61743 -0.00003 -0.00010 0.00002 -0.00009 2.61735 R30 2.62909 -0.00006 0.00005 -0.00006 -0.00001 2.62908 R31 2.04993 -0.00002 0.00006 -0.00006 0.00000 2.04993 R32 2.60165 -0.00001 -0.00003 0.00003 0.00000 2.60165 R33 2.76637 -0.00001 0.00018 -0.00012 0.00007 2.76644 R34 2.62164 0.00003 0.00016 -0.00006 0.00010 2.62174 R35 2.04610 0.00001 0.00002 -0.00001 0.00001 2.04611 R36 2.62006 0.00006 -0.00006 0.00008 0.00002 2.62008 R37 2.04780 0.00001 0.00002 0.00000 0.00002 2.04782 R38 2.04357 -0.00004 0.00017 -0.00018 -0.00001 2.04356 R39 2.04232 -0.00001 0.00004 -0.00006 -0.00002 2.04230 R40 2.65420 0.00007 -0.00021 0.00024 0.00003 2.65423 R41 2.65319 0.00007 0.00006 0.00003 0.00009 2.65328 R42 2.04289 -0.00003 0.00012 -0.00014 -0.00002 2.04288 R43 2.61416 0.00000 -0.00014 0.00009 -0.00005 2.61411 R44 2.05139 -0.00005 0.00021 -0.00023 -0.00002 2.05137 R45 2.61654 -0.00004 -0.00004 -0.00000 -0.00005 2.61649 R46 2.04937 -0.00001 -0.00001 -0.00000 -0.00001 2.04936 R47 2.65481 0.00006 -0.00006 0.00011 0.00005 2.65486 R48 2.04995 -0.00002 0.00013 -0.00011 0.00001 2.04996 R49 2.65247 0.00005 -0.00012 0.00015 0.00002 2.65249 R50 2.05025 -0.00001 0.00014 -0.00011 0.00003 2.05028 R51 2.68987 -0.00010 0.00026 -0.00029 -0.00004 2.68983 A1 1.55820 -0.00002 0.00001 -0.00003 -0.00002 1.55818 A2 1.86410 0.00000 0.00021 -0.00031 -0.00010 1.86400 A3 2.09165 -0.00000 0.00029 -0.00017 0.00012 2.09177 A4 1.91219 -0.00001 -0.00008 0.00009 0.00001 1.91221 A5 2.26738 0.00001 -0.00031 0.00013 -0.00018 2.26720 A6 1.95063 -0.00004 0.00039 -0.00037 0.00003 1.95066 A7 1.78045 -0.00004 0.00048 -0.00055 -0.00008 1.78037 A8 1.78580 -0.00011 0.00096 -0.00104 -0.00008 1.78572 A9 1.86436 -0.00002 0.00081 -0.00072 0.00009 1.86445 A10 1.89860 0.00003 -0.00009 0.00008 -0.00001 1.89858 A11 1.93299 0.00001 -0.00023 0.00031 0.00009 1.93308 A12 1.92304 -0.00003 0.00019 -0.00028 -0.00009 1.92294 A13 1.91590 -0.00001 -0.00064 0.00030 -0.00033 1.91556 A14 1.92793 0.00001 -0.00001 0.00027 0.00026 1.92819 A15 1.93814 0.00002 -0.00012 0.00016 0.00004 1.93818 A16 1.95798 0.00001 0.00018 -0.00020 -0.00003 1.95796 A17 1.85012 -0.00002 -0.00023 -0.00002 -0.00025 1.84987 A18 1.93009 -0.00003 0.00006 -0.00017 -0.00011 1.92998 A19 1.90583 0.00001 0.00017 0.00002 0.00019 1.90601 A20 1.87839 0.00002 -0.00006 0.00023 0.00016 1.87855 A21 1.93274 0.00002 0.00001 -0.00005 -0.00005 1.93270 A22 1.90006 -0.00000 0.00036 -0.00026 0.00010 1.90016 A23 1.87512 -0.00001 -0.00020 0.00019 -0.00001 1.87511 A24 1.89872 -0.00001 -0.00011 -0.00003 -0.00014 1.89858 A25 1.95639 0.00001 -0.00009 0.00028 0.00019 1.95657 A26 1.89984 -0.00001 0.00004 -0.00014 -0.00010 1.89974 A27 2.14004 -0.00000 -0.00006 -0.00001 -0.00007 2.13998 A28 2.11321 0.00003 -0.00010 0.00015 0.00005 2.11326 A29 2.02988 -0.00003 0.00016 -0.00014 0.00002 2.02989 A30 1.92664 0.00003 -0.00076 0.00064 -0.00012 1.92652 A31 1.93239 -0.00000 0.00004 -0.00005 -0.00001 1.93238 A32 1.92720 -0.00002 0.00022 -0.00025 -0.00002 1.92718 A33 1.89476 -0.00001 0.00025 -0.00014 0.00011 1.89488 A34 1.89188 -0.00000 0.00011 -0.00012 -0.00001 1.89187 A35 1.88988 0.00001 0.00016 -0.00011 0.00005 1.88993 A36 1.98696 0.00000 -0.00015 0.00015 0.00001 1.98696 A37 2.11179 -0.00002 0.00061 -0.00031 0.00029 2.11208 A38 2.18443 0.00002 -0.00046 0.00016 -0.00030 2.18414 A39 2.07768 -0.00003 -0.00004 -0.00004 -0.00009 2.07760 A40 2.04540 -0.00001 0.00019 -0.00012 0.00008 2.04548 A41 2.16003 0.00005 -0.00015 0.00016 0.00001 2.16004 A42 2.13360 -0.00000 -0.00006 0.00005 -0.00001 2.13358 A43 2.05754 0.00000 -0.00054 0.00042 -0.00012 2.05742 A44 2.09203 -0.00000 0.00060 -0.00046 0.00013 2.09217 A45 2.00128 0.00001 -0.00009 0.00009 0.00000 2.00128 A46 2.08201 0.00003 -0.00006 0.00010 0.00004 2.08206 A47 2.19989 -0.00004 0.00015 -0.00019 -0.00004 2.19984 A48 2.04549 -0.00001 0.00015 -0.00013 0.00002 2.04551 A49 2.11271 0.00001 0.00011 -0.00003 0.00008 2.11278 A50 2.12498 0.00000 -0.00026 0.00016 -0.00010 2.12489 A51 2.06608 -0.00000 0.00008 -0.00007 0.00001 2.06609 A52 2.12204 0.00000 0.00012 -0.00010 0.00002 2.12206 A53 2.09507 -0.00000 -0.00020 0.00017 -0.00003 2.09504 A54 1.93103 0.00006 -0.00048 0.00052 0.00005 1.93108 A55 2.13713 -0.00007 0.00011 -0.00034 -0.00022 2.13691 A56 2.21497 0.00001 0.00038 -0.00019 0.00019 2.21516 A57 1.92767 0.00004 -0.00018 0.00016 -0.00001 1.92766 A58 2.10446 -0.00004 0.00026 -0.00034 -0.00008 2.10437 A59 2.25102 -0.00000 -0.00010 0.00018 0.00008 2.25111 A60 2.06793 0.00002 -0.00003 0.00001 -0.00002 2.06791 A61 2.08397 -0.00001 0.00020 -0.00014 0.00006 2.08403 A62 2.13128 -0.00001 -0.00017 0.00013 -0.00004 2.13124 A63 2.12124 -0.00003 -0.00005 -0.00002 -0.00006 2.12118 A64 2.09226 0.00000 0.00002 0.00001 0.00003 2.09229 A65 2.06968 0.00002 0.00002 0.00001 0.00003 2.06971 A66 2.01506 0.00010 -0.00089 0.00099 0.00010 2.01516 A67 2.11564 -0.00006 0.00043 -0.00051 -0.00008 2.11556 A68 2.15245 -0.00004 0.00045 -0.00047 -0.00002 2.15243 A69 2.11168 -0.00001 0.00002 -0.00001 0.00000 2.11168 A70 2.09752 0.00002 -0.00013 0.00018 0.00005 2.09757 A71 2.07398 -0.00001 0.00012 -0.00017 -0.00005 2.07393 A72 2.11129 0.00001 -0.00025 0.00019 -0.00005 2.11123 A73 2.07346 0.00001 -0.00018 0.00022 0.00004 2.07350 A74 2.09844 -0.00002 0.00043 -0.00042 0.00001 2.09845 A75 2.09273 -0.00005 0.00019 -0.00022 -0.00003 2.09270 A76 2.09990 0.00000 0.00011 -0.00012 -0.00002 2.09988 A77 2.09056 0.00005 -0.00030 0.00035 0.00005 2.09060 A78 2.09282 -0.00005 0.00037 -0.00035 0.00002 2.09285 A79 2.10058 0.00001 -0.00002 0.00000 -0.00002 2.10056 A80 2.08978 0.00004 -0.00035 0.00035 -0.00000 2.08978 A81 2.08817 0.00008 -0.00036 0.00038 0.00002 2.08819 A82 2.09726 -0.00005 0.00007 -0.00012 -0.00005 2.09722 A83 2.09775 -0.00002 0.00029 -0.00026 0.00002 2.09778 A84 3.14167 0.00005 0.00326 -0.00172 0.00153 3.14321 A85 3.14212 -0.00001 -0.00008 -0.00021 -0.00028 3.14184 D1 0.00776 -0.00000 0.00002 -0.00009 -0.00008 0.00768 D2 -3.13061 -0.00000 0.00029 -0.00021 0.00009 -3.13052 D3 -0.00681 0.00000 0.00018 0.00011 0.00028 -0.00653 D4 -3.14037 0.00001 0.00138 -0.00023 0.00115 -3.13922 D5 -2.88219 0.00002 -0.00255 0.00080 -0.00174 -2.88394 D6 -0.80675 -0.00001 -0.00192 0.00011 -0.00181 -0.80856 D7 1.31526 0.00003 -0.00214 0.00069 -0.00145 1.31382 D8 3.00753 -0.00001 -0.00045 -0.00003 -0.00048 3.00705 D9 0.01550 -0.00002 0.00019 -0.00033 -0.00015 0.01535 D10 -1.03146 -0.00002 -0.00044 -0.00061 -0.00105 -1.03251 D11 1.05524 -0.00002 -0.00034 -0.00085 -0.00119 1.05406 D12 3.10996 -0.00003 -0.00020 -0.00105 -0.00125 3.10871 D13 1.92605 -0.00001 -0.00118 -0.00025 -0.00144 1.92461 D14 -2.27044 -0.00001 -0.00108 -0.00049 -0.00157 -2.27201 D15 -0.21572 -0.00003 -0.00095 -0.00069 -0.00164 -0.21736 D16 -0.02223 0.00002 -0.00017 0.00042 0.00025 -0.02197 D17 3.12983 0.00001 -0.00155 0.00085 -0.00070 3.12913 D18 -2.99451 0.00001 0.00048 0.00011 0.00060 -2.99391 D19 0.15755 0.00000 -0.00090 0.00055 -0.00036 0.15719 D20 -0.00632 -0.00000 -0.00021 0.00006 -0.00015 -0.00647 D21 3.13189 -0.00000 -0.00050 0.00017 -0.00033 3.13157 D22 0.00090 0.00000 0.00035 0.00003 0.00038 0.00128 D23 3.13973 0.00001 -0.00048 0.00039 -0.00009 3.13964 D24 -0.00437 0.00001 -0.00015 0.00014 -0.00001 -0.00437 D25 3.12878 0.00001 -0.00028 0.00031 0.00002 3.12880 D26 0.01799 -0.00001 0.00008 -0.00032 -0.00024 0.01776 D27 -3.13464 -0.00001 0.00154 -0.00078 0.00077 -3.13388 D28 -0.00831 0.00000 0.00004 0.00011 0.00015 -0.00816 D29 -3.14125 0.00000 0.00019 -0.00006 0.00012 -3.14113 D30 -0.95288 0.00001 -0.00025 -0.00001 -0.00026 -0.95314 D31 1.21688 -0.00001 -0.00013 -0.00026 -0.00039 1.21648 D32 -3.02077 -0.00000 -0.00025 -0.00011 -0.00036 -3.02113 D33 -3.01237 0.00000 -0.00070 0.00046 -0.00025 -3.01262 D34 -0.84261 -0.00002 -0.00058 0.00021 -0.00038 -0.84299 D35 1.20292 -0.00001 -0.00070 0.00036 -0.00035 1.20258 D36 1.14386 0.00001 -0.00040 0.00011 -0.00029 1.14357 D37 -2.96957 -0.00001 -0.00028 -0.00014 -0.00042 -2.96999 D38 -0.92403 -0.00000 -0.00040 0.00001 -0.00039 -0.92442 D39 1.27895 0.00002 0.00111 0.00022 0.00132 1.28027 D40 -0.80856 0.00002 0.00072 0.00060 0.00132 -0.80724 D41 -2.91044 0.00003 0.00080 0.00061 0.00141 -2.90903 D42 -2.96596 0.00000 0.00213 -0.00076 0.00137 -2.96459 D43 1.22972 0.00000 0.00175 -0.00038 0.00136 1.23108 D44 -0.87216 0.00001 0.00182 -0.00037 0.00146 -0.87070 D45 -0.84615 -0.00002 0.00145 -0.00039 0.00106 -0.84509 D46 -2.93366 -0.00002 0.00107 -0.00001 0.00105 -2.93260 D47 1.24765 -0.00001 0.00115 0.00000 0.00115 1.24880 D48 -3.05747 -0.00002 0.00182 -0.00053 0.00129 -3.05618 D49 0.07214 -0.00001 0.00217 -0.00026 0.00191 0.07405 D50 1.17123 0.00000 0.00136 -0.00003 0.00133 1.17256 D51 -1.98234 0.00001 0.00171 0.00024 0.00195 -1.98039 D52 -0.95280 0.00003 0.00155 -0.00005 0.00150 -0.95130 D53 2.17681 0.00004 0.00190 0.00022 0.00212 2.17893 D54 1.11526 0.00001 -0.00067 0.00006 -0.00061 1.11465 D55 -0.98337 0.00000 -0.00050 -0.00016 -0.00066 -0.98403 D56 -3.07626 0.00001 -0.00087 0.00017 -0.00070 -3.07696 D57 -1.07023 0.00001 -0.00085 0.00033 -0.00052 -1.07076 D58 3.11432 0.00000 -0.00069 0.00011 -0.00058 3.11375 D59 1.02144 0.00001 -0.00106 0.00044 -0.00062 1.02081 D60 -3.13397 -0.00000 -0.00092 0.00014 -0.00078 -3.13475 D61 1.05058 -0.00001 -0.00075 -0.00008 -0.00083 1.04975 D62 -1.04231 -0.00000 -0.00112 0.00025 -0.00087 -1.04318 D63 1.77733 -0.00000 -0.00382 0.00091 -0.00291 1.77442 D64 -1.36065 -0.00000 -0.00351 0.00078 -0.00273 -1.36338 D65 -2.33164 0.00000 -0.00380 0.00084 -0.00296 -2.33459 D66 0.81356 0.00001 -0.00349 0.00072 -0.00277 0.81079 D67 -0.25123 0.00001 -0.00360 0.00091 -0.00269 -0.25392 D68 2.89397 0.00001 -0.00329 0.00078 -0.00251 2.89147 D69 -0.00209 0.00002 -0.00005 0.00052 0.00047 -0.00162 D70 3.12682 0.00001 -0.00006 0.00045 0.00039 3.12720 D71 -3.13224 0.00001 -0.00038 0.00026 -0.00012 -3.13236 D72 -0.00333 0.00001 -0.00039 0.00018 -0.00021 -0.00354 D73 -3.12954 -0.00001 -0.00031 -0.00015 -0.00045 -3.13000 D74 0.01831 -0.00001 -0.00037 -0.00018 -0.00055 0.01775 D75 0.00079 -0.00000 0.00001 0.00011 0.00013 0.00092 D76 -3.13454 -0.00000 -0.00005 0.00008 0.00003 -3.13452 D77 3.13281 -0.00001 0.00038 -0.00030 0.00008 3.13289 D78 -0.00686 -0.00000 0.00025 -0.00023 0.00003 -0.00683 D79 0.00369 -0.00000 0.00039 -0.00022 0.00017 0.00385 D80 -3.13599 0.00000 0.00027 -0.00015 0.00012 -3.13587 D81 0.00118 -0.00000 0.00033 -0.00035 -0.00002 0.00116 D82 -3.14053 0.00000 -0.00019 0.00019 -0.00001 -3.14053 D83 3.13639 -0.00000 0.00039 -0.00031 0.00008 3.13648 D84 -0.00531 0.00001 -0.00013 0.00022 0.00009 -0.00522 D85 0.00496 -0.00001 -0.00034 -0.00010 -0.00044 0.00452 D86 3.13765 -0.00001 -0.00167 0.00026 -0.00140 3.13625 D87 -3.13366 -0.00001 0.00057 -0.00049 0.00007 -3.13358 D88 -0.00097 -0.00001 -0.00076 -0.00013 -0.00089 -0.00186 D89 -3.11864 -0.00003 -0.00786 -0.00117 -0.00904 -3.12767 D90 0.02247 -0.00003 -0.00778 -0.00122 -0.00900 0.01347 D91 0.01985 -0.00003 -0.00880 -0.00077 -0.00957 0.01029 D92 -3.12222 -0.00003 -0.00872 -0.00081 -0.00953 -3.13175 D93 3.14149 -0.00000 0.00026 -0.00033 -0.00007 3.14142 D94 -0.00149 -0.00000 -0.00001 -0.00003 -0.00004 -0.00153 D95 -0.00204 -0.00001 0.00039 -0.00040 -0.00002 -0.00206 D96 3.13816 -0.00001 0.00011 -0.00010 0.00001 3.13818 D97 3.13937 0.00001 -0.00061 0.00061 -0.00000 3.13937 D98 -0.00082 0.00001 -0.00033 0.00030 -0.00003 -0.00085 D99 -0.00211 0.00000 -0.00009 0.00008 -0.00001 -0.00213 D100 3.14088 -0.00000 0.00018 -0.00022 -0.00004 3.14084 D101 3.14139 -0.00000 -0.00044 -0.00003 -0.00047 3.14092 D102 0.00184 -0.00001 -0.00101 -0.00024 -0.00125 0.00060 D103 0.00028 -0.00000 -0.00052 0.00001 -0.00051 -0.00023 D104 -3.13927 -0.00001 -0.00109 -0.00020 -0.00129 -3.14055 D105 -3.14091 0.00000 0.00036 0.00005 0.00042 -3.14049 D106 0.00102 0.00000 0.00038 -0.00007 0.00030 0.00133 D107 0.00021 0.00000 0.00044 0.00001 0.00045 0.00067 D108 -3.14104 0.00000 0.00046 -0.00012 0.00034 -3.14070 D109 -0.00058 0.00000 0.00024 -0.00003 0.00021 -0.00036 D110 -3.14093 -0.00000 -0.00004 -0.00009 -0.00014 -3.14106 D111 3.13900 0.00001 0.00080 0.00018 0.00098 3.13998 D112 -0.00135 0.00000 0.00052 0.00011 0.00063 -0.00072 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 3.14085 0.00000 -0.00010 0.00011 0.00001 3.14086 D116 -0.00063 0.00000 -0.00020 0.00014 -0.00007 -0.00070 D117 0.00039 0.00000 0.00012 0.00002 0.00015 0.00054 D118 -3.14062 0.00000 -0.00007 0.00004 -0.00003 -3.14065 D119 3.14074 0.00000 0.00041 0.00009 0.00050 3.14124 D120 -0.00026 0.00000 0.00021 0.00010 0.00032 0.00006 D121 0.00010 -0.00000 -0.00020 -0.00000 -0.00020 -0.00011 D122 3.14110 -0.00000 -0.00001 -0.00002 -0.00002 3.14108 D123 3.14158 -0.00000 -0.00010 -0.00003 -0.00012 3.14146 D124 -0.00060 -0.00000 0.00010 -0.00004 0.00006 -0.00054 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.047894 0.000006 NO RMS Displacement 0.007118 0.000004 NO Predicted change in Energy=-1.087543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762510 -1.437425 2.595157 2 9 0 -3.562752 -1.052575 1.716975 3 9 0 -6.944708 -1.000783 -1.528271 4 8 0 -0.807348 0.401382 -1.191447 5 7 0 -2.264304 1.998219 0.865938 6 7 0 1.602623 -1.021797 0.198662 7 7 0 -2.040743 2.789333 -0.218893 8 7 0 -3.944218 3.413152 0.847026 9 7 0 8.796701 0.575384 -1.742048 10 6 0 -1.524617 -0.143901 -0.103691 11 6 0 -0.840555 -1.497214 0.254612 12 6 0 -1.434063 0.832299 1.091687 13 6 0 -2.985432 -0.388213 -0.485537 14 6 0 -0.756574 -2.408335 -0.965267 15 6 0 0.518645 -1.302046 0.862209 16 6 0 -3.939203 -0.828439 0.432798 17 6 0 -3.437222 -0.164752 -1.787860 18 6 0 2.692001 -0.889818 1.031936 19 6 0 -5.270853 -1.041474 0.117109 20 6 0 -4.763030 -0.365999 -2.158404 21 6 0 -3.404822 2.375978 1.471612 22 6 0 2.419454 -1.078585 2.368157 23 6 0 -5.658031 -0.802095 -1.193452 24 6 0 4.000761 -0.576451 0.455690 25 6 0 -3.077612 3.617815 -0.175036 26 6 0 5.145490 -0.447761 1.259318 27 6 0 4.129924 -0.398216 -0.931002 28 6 0 6.376925 -0.152128 0.702747 29 6 0 5.357078 -0.102551 -1.500000 30 6 0 6.493809 0.023281 -0.686240 31 6 0 7.758441 0.326473 -1.264895 32 1 0 -1.478480 -1.966708 1.012038 33 1 0 -0.395032 1.154511 1.205263 34 1 0 -1.763996 0.371633 2.023679 35 1 0 -0.119333 -1.961757 -1.729889 36 1 0 -1.748686 -2.574674 -1.392665 37 1 0 -0.335699 -3.377474 -0.688767 38 1 0 -1.072422 1.335890 -1.263324 39 1 0 -2.715438 0.171605 -2.524494 40 1 0 -5.975484 -1.378998 0.866729 41 1 0 -5.101866 -0.190132 -3.172593 42 1 0 -3.786534 1.877594 2.352148 43 1 0 3.093031 -1.034733 3.212176 44 1 0 -3.200010 4.401450 -0.909602 45 1 0 5.075426 -0.581214 2.334342 46 1 0 3.248171 -0.495951 -1.554734 47 1 0 7.254045 -0.055715 1.333729 48 1 0 5.445630 0.032734 -2.572846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430260 0.000000 3 F 8.751829 4.687422 0.000000 4 O 4.492664 4.262061 6.304499 0.000000 5 N 4.894430 3.423095 6.052474 2.984199 0.000000 6 N 2.573271 5.383988 8.720070 3.125029 4.951655 7 N 5.800223 4.563371 6.334692 2.858222 1.361139 8 N 6.981214 4.565638 5.841900 4.802717 2.196476 9 N 9.349384 12.937202 15.821567 9.621393 11.453029 10 C 3.766686 2.880019 5.669309 1.412452 2.464954 11 C 2.837523 3.121949 6.378543 2.386809 3.823458 12 C 3.498142 2.911195 6.371152 2.406483 1.449010 13 C 4.963727 2.371863 4.139856 2.421945 2.835767 14 C 3.990852 4.111830 6.371121 2.819264 5.004427 15 C 1.755250 4.177400 7.842627 2.979502 4.317009 16 C 5.210831 1.356858 3.592848 3.736194 3.314045 17 C 6.202281 3.617715 3.615078 2.755441 3.618954 18 C 2.542925 6.294259 9.971616 4.342358 5.738751 19 C 6.534444 2.340363 2.347493 4.870013 4.340486 20 C 7.367217 4.114683 2.357910 4.143827 4.580372 21 C 5.759431 3.440948 5.738694 4.211625 1.345483 22 C 1.710485 6.017599 10.142767 5.027259 5.801808 23 C 7.482014 3.594929 1.344291 4.997748 4.858007 24 C 3.975533 7.682725 11.131911 5.175628 6.785887 25 C 6.926467 5.062372 6.173907 4.066033 2.090021 26 C 4.687688 8.741209 12.419717 6.493348 7.812977 27 C 4.985302 8.161939 11.107083 5.008378 7.061023 28 C 6.062579 10.031782 13.533793 7.450377 8.906259 29 C 6.297797 9.529682 12.334567 6.192681 8.252052 30 C 6.763802 10.395544 13.503757 7.328376 9.111212 31 C 8.182566 11.788245 14.765282 8.566431 10.382225 32 H 2.794359 2.382596 6.104575 3.303576 4.044689 33 H 3.160670 3.894552 7.417261 2.545864 2.078741 34 H 3.159511 2.314727 6.429592 3.354563 2.058265 35 H 4.445064 4.956271 6.895641 2.519466 5.198137 36 H 4.847903 3.908641 5.430853 3.127861 5.126256 37 H 3.969132 4.648292 7.073361 3.841210 5.919012 38 H 5.093733 4.559462 6.325660 0.974030 2.528442 39 H 6.394992 4.495177 4.500408 2.338936 3.877509 40 H 6.956396 2.578904 2.611220 5.840846 5.017815 41 H 8.319469 5.198129 2.599425 4.766310 5.399109 42 H 5.634022 3.006563 5.772068 4.859199 2.130858 43 H 2.444218 6.821686 11.100865 6.055351 6.588222 44 H 7.878918 6.064395 6.602244 4.669562 3.131072 45 H 4.404812 8.673030 12.632476 6.928471 7.917154 46 H 4.928131 7.576449 10.205407 4.169462 6.516741 47 H 6.755764 10.869393 14.515122 8.459994 9.748663 48 H 7.127499 10.036504 12.477170 6.414351 8.667840 6 7 8 9 10 6 N 0.000000 7 N 5.288968 0.000000 8 N 7.131382 2.269042 0.000000 9 N 7.620505 11.165651 13.307414 0.000000 10 C 3.262169 2.980524 4.405788 10.475266 0.000000 11 C 2.489632 4.476510 5.839125 10.057784 1.558132 12 C 3.668328 2.432213 3.608537 10.619068 1.545994 13 C 4.681859 3.325708 4.140698 11.888061 1.529534 14 C 2.973723 5.405731 6.880059 10.038478 2.541627 15 C 1.301477 4.945567 6.492340 8.878801 2.539524 16 C 5.550139 4.137285 4.261773 12.996304 2.566445 17 C 5.484600 3.624697 4.472256 12.256377 2.548514 18 C 1.377863 6.123691 7.911330 6.863612 4.430113 19 C 6.873988 5.022110 4.704937 14.281694 3.858585 20 C 6.819631 4.596593 4.897453 13.598745 3.841679 21 C 6.183833 2.211194 1.325438 12.745467 3.516610 22 C 2.318867 6.445694 7.936364 7.765223 4.747563 23 C 7.396171 5.189691 4.986884 14.530578 4.325033 24 C 2.452643 6.948621 8.899032 5.399799 5.570440 25 C 6.600776 1.327932 1.355546 12.357638 4.070306 26 C 3.742514 8.019092 9.884303 4.835945 6.814723 27 C 2.837648 6.981741 9.103828 4.835752 5.720398 28 C 4.878973 8.964304 10.920533 3.515909 7.942592 29 C 4.222131 8.045619 10.216791 3.514142 7.022044 30 C 5.079266 8.983765 11.081270 2.592848 8.041298 31 C 6.469460 10.157943 12.285765 1.169452 9.367219 32 H 3.323798 4.944821 5.920303 10.937393 2.137663 33 H 3.120927 2.721990 4.222147 9.670056 2.162220 34 H 4.075103 3.309228 3.922846 11.213855 2.201995 35 H 2.750994 5.343012 7.082365 9.270001 2.814950 36 H 4.021818 5.498691 6.759485 11.011364 2.760492 37 H 3.177080 6.415409 7.841727 10.006759 3.494543 38 H 3.853824 2.034939 4.125022 9.909952 1.933652 39 H 5.242656 3.552958 4.835771 11.545762 2.716227 40 H 7.615880 5.834017 5.204915 15.127551 4.719895 41 H 7.550311 5.193460 5.520973 13.992950 4.713492 42 H 6.487449 3.238720 2.155967 13.296466 3.903058 43 H 3.361956 7.263013 8.654507 7.724549 5.754235 44 H 7.328380 2.102356 2.148563 12.619542 4.910871 45 H 4.100683 8.277649 9.976024 5.639376 7.049526 46 H 2.461450 6.367901 8.531119 5.654117 5.000896 47 H 5.844678 9.843679 11.733329 3.498354 8.896002 48 H 4.854070 8.317795 10.549503 3.494907 7.396774 11 12 13 14 15 11 C 0.000000 12 C 2.545502 0.000000 13 C 2.525510 2.526664 0.000000 14 C 1.524894 3.897662 3.046119 0.000000 15 C 1.501562 2.901923 3.863944 2.487917 0.000000 16 C 3.175001 3.076997 1.395284 3.818349 4.503455 17 C 3.562279 3.646718 1.396458 3.591129 4.895426 18 C 3.667712 4.471427 5.898099 4.264667 2.218606 19 C 4.455800 4.379701 2.452159 4.839274 5.843061 20 C 4.742163 4.804272 2.441072 4.652570 6.156004 21 C 4.801893 2.532030 3.412781 5.986757 5.412285 22 C 3.907681 4.486697 6.150851 4.792400 2.435341 23 C 5.078204 5.072968 2.795573 5.162979 6.528937 24 C 4.932197 5.650343 7.051824 5.292178 3.580066 25 C 5.599334 3.473461 4.019101 6.505857 6.181745 26 C 6.159831 6.705011 8.316246 6.605073 4.721778 27 C 5.226771 6.046767 7.129294 5.283902 4.132052 28 C 7.355412 7.882379 9.440417 7.665477 5.972200 29 C 6.590478 7.328737 8.408817 6.555861 5.516271 30 C 7.549172 8.164968 9.490291 7.652363 6.313222 31 C 8.920620 9.503234 10.795785 8.948431 7.719539 32 H 1.095932 2.800492 2.646749 2.150795 2.110150 33 H 2.851994 1.093758 3.456729 4.187575 2.643324 34 H 2.734032 1.090724 2.892306 4.204394 3.059520 35 H 2.161992 4.182889 3.498424 1.090942 2.749766 36 H 2.167751 4.228292 2.670773 1.092989 3.441632 37 H 2.163382 4.700916 3.999758 1.092162 2.728156 38 H 3.222479 2.435254 2.690184 3.769326 3.742738 39 H 3.744807 3.892969 2.131581 3.595056 4.909247 40 H 5.172636 5.056179 3.427929 5.626080 6.494587 41 H 5.622541 5.716837 3.426193 5.354837 7.007576 42 H 4.946492 2.866273 3.718616 6.209275 5.555592 43 H 4.943093 5.336372 7.144143 5.844422 3.495892 44 H 6.458844 4.456744 4.813185 7.235099 7.035452 45 H 6.337441 6.776110 8.542037 6.945359 4.842626 46 H 4.581914 5.539956 6.325550 4.476903 3.733860 47 H 8.292463 8.736725 10.405151 8.659689 6.865950 48 H 7.060551 7.835706 8.695795 6.856417 6.152757 16 17 18 19 20 16 C 0.000000 17 C 2.371453 0.000000 18 C 6.658498 6.785598 0.000000 19 C 1.385040 2.785633 8.016667 0.000000 20 C 2.758055 1.391247 8.125893 2.427368 0.000000 21 C 3.410717 4.132858 6.930367 4.122587 4.747650 22 C 6.651368 7.239352 1.376736 8.013077 8.519719 23 C 2.366379 2.385690 8.641937 1.387364 1.386485 24 C 7.943994 7.779884 1.463937 9.289440 9.147776 25 C 4.569570 4.127752 7.420509 5.157967 4.758693 26 C 9.130153 9.111989 2.503343 10.495587 10.481712 27 C 8.194868 7.619083 2.482423 9.480872 8.977315 28 C 10.341796 10.125253 3.772428 11.696351 11.503500 29 C 9.522786 8.799230 3.759405 10.791178 10.144924 30 C 10.527365 9.993713 4.270788 11.840032 11.359368 31 C 11.876483 11.218630 5.694173 13.173599 12.572394 32 H 2.772423 3.863049 4.307319 4.004878 4.837586 33 H 4.133998 4.467008 3.706628 5.457111 5.718882 34 H 2.950017 4.197050 4.736108 4.234374 5.198858 35 H 4.533545 3.773722 4.084156 5.549458 4.928893 36 H 3.343652 2.969016 5.332647 4.127442 3.814560 37 H 4.554199 4.598809 4.279745 5.519247 5.552484 38 H 3.972352 2.849446 4.938914 5.018394 4.161512 39 H 3.353097 1.084775 6.558598 3.870371 2.148411 40 H 2.153568 3.868335 8.682850 1.082755 3.412865 41 H 3.841622 2.165448 8.883241 3.402275 1.083659 42 H 3.321119 4.629564 7.167492 3.964790 5.131504 43 H 7.564378 8.270516 2.221547 8.918186 9.539813 44 H 5.449787 4.655943 8.153703 5.913370 5.170213 45 H 9.216319 9.467374 2.733535 10.591197 10.817870 46 H 7.464527 6.697650 2.674943 8.698645 8.034964 47 H 11.256001 11.138195 4.647478 12.622399 12.518041 48 H 9.891946 8.919656 4.629042 11.101027 10.224847 21 22 23 24 25 21 C 0.000000 22 C 6.830812 0.000000 23 C 4.720134 8.832172 0.000000 24 C 8.036889 2.531837 9.801165 0.000000 25 C 2.088222 7.664315 5.218365 8.251851 0.000000 26 C 9.007020 3.009774 11.084119 1.404559 9.284701 27 C 8.380997 3.777970 9.799799 1.404053 8.285443 28 C 10.132376 4.392436 12.200745 2.426364 10.216224 29 C 9.578333 4.954282 11.041555 2.426706 9.313466 30 C 10.400693 5.209973 12.190395 2.806951 10.236899 31 C 11.675075 6.608936 13.464044 4.230348 11.377203 32 H 4.772936 4.221576 4.867150 5.680177 5.929018 33 H 3.259105 3.776290 6.105841 4.783417 3.894782 34 H 2.648488 4.441064 5.185660 6.048956 4.134928 35 H 6.313477 4.900961 5.684166 4.865285 6.503891 36 H 5.954479 5.809944 4.297056 6.361246 6.449463 37 H 6.869423 4.713867 5.934181 5.287758 7.531008 38 H 3.741891 5.586639 5.060007 5.687639 3.226816 39 H 4.615558 7.201953 3.373220 7.385689 4.186584 40 H 4.590647 8.533435 2.162855 10.016911 5.869504 41 H 5.570773 9.384002 2.144951 9.806706 5.251991 42 H 1.081404 6.874121 4.822293 8.382175 3.149221 43 H 7.542189 1.080739 9.800243 2.938062 8.437786 44 H 3.132836 8.506049 5.761885 8.859719 1.081043 45 H 9.022411 2.702353 11.300496 2.164316 9.507936 46 H 7.852965 4.051581 8.918782 2.148180 7.670864 47 H 10.933599 5.048720 13.178217 3.409689 11.068619 48 H 10.008943 5.899685 11.220114 3.410394 9.552379 26 27 28 29 30 26 C 0.000000 27 C 2.414814 0.000000 28 C 1.383330 2.789033 0.000000 29 C 2.788866 1.384587 2.427887 0.000000 30 C 2.413512 2.413611 1.404890 1.403637 0.000000 31 C 3.714646 3.715210 2.451379 2.450690 1.423397 32 H 6.800392 6.139200 8.068193 7.517331 8.390566 33 H 5.767805 5.239257 6.915144 6.479615 7.232813 34 H 6.999761 6.637854 8.264005 7.959325 8.698066 35 H 6.240666 4.597725 7.168950 5.787968 6.983068 36 H 7.686770 6.285552 8.734130 7.524280 8.671051 37 H 6.513193 5.373681 7.576178 6.617471 7.629372 38 H 6.943166 5.493812 7.846808 6.592692 7.700897 39 H 8.746144 7.051447 9.653546 8.141883 9.392093 40 H 11.166799 10.310822 12.414270 11.647218 12.643630 41 H 11.167655 9.502314 12.115376 10.592202 11.861162 42 H 9.294225 8.867282 10.494579 10.117591 10.879142 43 H 2.893230 4.318127 4.226131 5.310317 5.280372 44 H 9.892747 8.761575 10.726249 9.688052 10.639003 45 H 1.085539 3.404399 2.130754 3.874354 3.391333 46 H 3.394264 1.084474 3.873439 2.145984 3.399713 47 H 2.145982 3.873815 1.084792 3.410381 2.159740 48 H 3.873815 2.147662 3.410424 1.084962 2.158252 31 32 33 34 35 31 C 0.000000 32 H 9.785898 0.000000 33 H 8.559581 3.309562 0.000000 34 H 10.074401 2.563742 1.776729 0.000000 35 H 8.216541 3.060306 4.289785 4.715814 0.000000 36 H 9.940746 2.495041 4.742196 4.511359 1.773183 37 H 8.919991 2.487760 4.912205 4.842850 1.770595 38 H 8.888366 4.031043 2.566257 3.494632 3.464179 39 H 10.550484 4.313874 4.501275 4.650928 3.452881 40 H 14.002612 4.537573 6.137974 4.705303 6.432460 41 H 13.011290 5.813457 6.567189 6.201467 5.481394 42 H 12.197353 4.679921 3.652463 2.542926 6.697164 43 H 6.607805 5.158284 4.581164 5.194334 5.966797 44 H 11.696979 6.870939 4.783636 5.187070 7.117151 45 H 4.580062 6.828014 5.849228 6.912462 6.738650 46 H 4.593792 5.576081 4.859478 6.219289 3.676867 47 H 2.674571 8.944963 7.745290 9.054486 8.208865 48 H 2.673222 8.049377 7.045979 8.556963 5.971381 36 37 38 39 40 36 H 0.000000 37 H 1.771015 0.000000 38 H 3.970714 4.805068 0.000000 39 H 3.123730 4.650701 2.376050 0.000000 40 H 4.939669 6.182286 5.995646 4.953046 0.000000 41 H 4.483078 6.248591 4.712799 2.499185 4.300318 42 H 6.164344 6.983636 4.553184 5.276294 4.195637 43 H 6.856982 5.697541 6.557511 8.252451 9.373239 44 H 7.141848 8.292449 3.748254 4.553490 6.653735 45 H 8.027015 6.799892 7.376620 9.212632 11.176447 46 H 5.414419 4.679444 4.701923 6.078708 9.577008 47 H 9.737943 8.528117 8.832400 10.692434 13.303744 48 H 7.742712 6.971588 6.774811 8.162393 12.011058 41 42 43 44 45 41 H 0.000000 42 H 6.043869 0.000000 43 H 10.422809 7.519954 0.000000 44 H 5.460843 4.165678 9.281353 0.000000 45 H 11.578279 9.196760 2.214986 10.189846 0.000000 46 H 8.510823 8.389548 4.799769 8.122793 4.297795 47 H 13.152700 11.254743 4.669162 11.583873 2.454333 48 H 10.566884 10.625061 6.335668 9.828487 4.959282 46 47 48 46 H 0.000000 47 H 4.958231 0.000000 48 H 2.478888 4.305754 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): 0.2935320 0.0605057 0.0593942 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 3101.5813451950 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000098 -0.000027 0.000101 Rot= 1.000000 -0.000084 -0.000014 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2464 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2709 1962. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021525 A.U. after 8 cycles NFock= 8 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 0.000090119 -0.000029827 0.000136584 2 9 -0.000007622 0.000014042 0.000030998 3 9 0.000017539 0.000001556 -0.000013909 4 8 -0.000057818 -0.000033367 0.000033776 5 7 0.000083730 -0.000024096 -0.000019371 6 7 -0.000037104 0.000021732 -0.000063095 7 7 0.000045004 -0.000009918 0.000018230 8 7 -0.000111516 0.000064174 0.000051983 9 7 0.000135130 0.000021634 -0.000015505 10 6 -0.000021232 0.000107662 -0.000065582 11 6 -0.000007007 -0.000092560 0.000105359 12 6 -0.000054865 -0.000034024 0.000011103 13 6 0.000034978 -0.000038660 0.000161624 14 6 -0.000010769 0.000012996 0.000030499 15 6 -0.000026025 0.000009043 -0.000179159 16 6 -0.000004308 0.000021278 -0.000125118 17 6 -0.000072586 0.000005702 -0.000110053 18 6 0.000090885 -0.000010284 0.000045893 19 6 -0.000001551 -0.000019842 0.000024623 20 6 0.000089643 0.000046629 -0.000024403 21 6 -0.000112153 0.000005936 -0.000022952 22 6 -0.000068067 -0.000002980 -0.000038012 23 6 -0.000051047 -0.000022444 0.000054129 24 6 -0.000053105 -0.000005670 0.000012930 25 6 0.000057134 -0.000055526 0.000007078 26 6 -0.000009396 -0.000008050 0.000094855 27 6 0.000024927 -0.000004803 0.000009925 28 6 0.000111165 0.000009300 0.000043180 29 6 -0.000012413 0.000012311 -0.000138406 30 6 0.000029744 -0.000002439 0.000051537 31 6 -0.000225934 -0.000027462 0.000007640 32 1 0.000033810 0.000042881 -0.000045595 33 1 -0.000012338 0.000000927 -0.000023661 34 1 0.000051720 0.000021765 -0.000003570 35 1 0.000019999 -0.000006051 -0.000034945 36 1 0.000016799 0.000005311 -0.000003503 37 1 -0.000007678 0.000009335 0.000002573 38 1 0.000038697 -0.000001808 0.000027149 39 1 -0.000022049 0.000008064 -0.000003260 40 1 0.000001599 0.000001913 0.000001863 41 1 -0.000000760 0.000000609 -0.000009427 42 1 0.000049622 0.000001293 -0.000010507 43 1 -0.000019440 -0.000019431 0.000001945 44 1 0.000005096 -0.000016691 0.000018605 45 1 0.000008650 0.000018406 -0.000042589 46 1 0.000012243 0.000005705 -0.000012699 47 1 -0.000030220 -0.000005419 0.000001341 48 1 -0.000011232 0.000001150 0.000019896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225934 RMS 0.000052986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130987 RMS 0.000028127 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= -1.21D-06 DEPred=-1.09D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4757D-02 Trust test= 1.12D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00392 0.00475 0.00703 0.00864 Eigenvalues --- 0.00994 0.01056 0.01286 0.01504 0.01666 Eigenvalues --- 0.01722 0.01767 0.01803 0.01805 0.01964 Eigenvalues --- 0.02034 0.02044 0.02118 0.02125 0.02138 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 0.02335 0.02420 0.02460 0.02531 Eigenvalues --- 0.02756 0.02822 0.03904 0.04925 0.05037 Eigenvalues --- 0.05403 0.05639 0.05673 0.05741 0.05942 Eigenvalues --- 0.06706 0.07497 0.09126 0.09295 0.12762 Eigenvalues --- 0.14966 0.15983 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16023 0.16065 0.16128 0.16264 0.17003 Eigenvalues --- 0.17374 0.18920 0.19329 0.22022 0.22311 Eigenvalues --- 0.22481 0.22865 0.23315 0.23683 0.24128 Eigenvalues --- 0.24219 0.24471 0.24872 0.24993 0.25001 Eigenvalues --- 0.25087 0.25260 0.25483 0.26164 0.27338 Eigenvalues --- 0.27686 0.28432 0.28916 0.29477 0.30014 Eigenvalues --- 0.31449 0.32216 0.32942 0.33887 0.34337 Eigenvalues --- 0.34480 0.34546 0.34635 0.34980 0.35187 Eigenvalues --- 0.35341 0.35374 0.35418 0.35490 0.35555 Eigenvalues --- 0.35637 0.35669 0.35848 0.35909 0.36478 Eigenvalues --- 0.37209 0.39124 0.41425 0.41975 0.42266 Eigenvalues --- 0.42918 0.43362 0.44709 0.45400 0.45915 Eigenvalues --- 0.46659 0.46771 0.47065 0.47431 0.47526 Eigenvalues --- 0.47967 0.48119 0.49193 0.49808 0.52028 Eigenvalues --- 0.52701 0.53415 0.54971 0.55906 0.59801 Eigenvalues --- 0.61708 0.64890 1.23666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.87599652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28580 0.61676 -0.48317 -0.10766 -0.29716 RFO-DIIS coefs: -0.08845 -0.01537 0.02654 0.04029 0.02241 Iteration 1 RMS(Cart)= 0.00678048 RMS(Int)= 0.00001787 Iteration 2 RMS(Cart)= 0.00002966 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31694 0.00012 0.00011 -0.00002 0.00009 3.31703 R2 3.23235 -0.00008 0.00042 -0.00037 0.00005 3.23240 R3 2.56409 0.00003 0.00025 -0.00018 0.00008 2.56417 R4 2.54034 -0.00001 -0.00044 0.00029 -0.00015 2.54019 R5 2.66915 -0.00007 -0.00012 0.00011 -0.00001 2.66914 R6 1.84065 -0.00002 -0.00002 -0.00001 -0.00003 1.84062 R7 2.57218 -0.00006 0.00009 -0.00016 -0.00008 2.57210 R8 2.73823 -0.00003 -0.00034 0.00016 -0.00018 2.73805 R9 2.54259 0.00008 0.00014 -0.00002 0.00012 2.54271 R10 2.45944 0.00003 -0.00026 0.00024 -0.00002 2.45942 R11 2.60378 0.00008 -0.00015 0.00013 -0.00002 2.60377 R12 2.50943 -0.00000 0.00007 -0.00001 0.00006 2.50949 R13 2.50471 0.00002 -0.00025 0.00019 -0.00007 2.50465 R14 2.56161 0.00006 -0.00010 0.00010 0.00000 2.56161 R15 2.20994 0.00013 -0.00010 0.00012 0.00002 2.20996 R16 2.94444 0.00006 0.00043 -0.00025 0.00018 2.94462 R17 2.92150 -0.00002 0.00015 -0.00010 0.00004 2.92155 R18 2.89040 0.00002 0.00025 -0.00015 0.00010 2.89050 R19 2.88163 -0.00002 0.00009 -0.00009 -0.00000 2.88163 R20 2.83754 -0.00002 0.00007 -0.00004 0.00003 2.83757 R21 2.07101 -0.00007 0.00019 -0.00015 0.00004 2.07105 R22 2.06690 -0.00001 0.00003 -0.00006 -0.00002 2.06688 R23 2.06117 -0.00003 -0.00003 -0.00003 -0.00006 2.06111 R24 2.63670 -0.00004 0.00001 -0.00004 -0.00003 2.63667 R25 2.63892 0.00011 -0.00003 0.00011 0.00008 2.63900 R26 2.06158 0.00003 -0.00008 0.00010 0.00002 2.06160 R27 2.06545 -0.00002 -0.00004 -0.00003 -0.00006 2.06539 R28 2.06389 -0.00001 -0.00003 -0.00000 -0.00003 2.06386 R29 2.61735 -0.00001 -0.00015 0.00006 -0.00009 2.61726 R30 2.62908 -0.00006 -0.00002 -0.00002 -0.00004 2.62904 R31 2.04993 -0.00001 0.00003 -0.00003 -0.00000 2.04993 R32 2.60165 -0.00001 -0.00005 0.00003 -0.00002 2.60164 R33 2.76644 -0.00003 0.00019 -0.00013 0.00005 2.76649 R34 2.62174 -0.00000 0.00018 -0.00009 0.00009 2.62183 R35 2.04611 0.00000 0.00003 -0.00002 0.00001 2.04613 R36 2.62008 0.00006 -0.00000 0.00004 0.00004 2.62011 R37 2.04782 0.00001 0.00004 -0.00002 0.00002 2.04784 R38 2.04356 -0.00003 0.00009 -0.00010 -0.00001 2.04355 R39 2.04230 -0.00001 0.00003 -0.00005 -0.00002 2.04228 R40 2.65423 0.00005 -0.00011 0.00014 0.00004 2.65427 R41 2.65328 0.00004 0.00020 -0.00008 0.00011 2.65339 R42 2.04288 -0.00002 0.00005 -0.00007 -0.00001 2.04286 R43 2.61411 0.00003 -0.00015 0.00011 -0.00004 2.61408 R44 2.05137 -0.00005 0.00011 -0.00014 -0.00003 2.05134 R45 2.61649 -0.00002 -0.00012 0.00006 -0.00006 2.61643 R46 2.04936 -0.00000 -0.00005 0.00003 -0.00002 2.04934 R47 2.65486 0.00004 0.00005 0.00002 0.00007 2.65493 R48 2.04996 -0.00002 0.00009 -0.00009 0.00001 2.04997 R49 2.65249 0.00004 -0.00005 0.00008 0.00003 2.65252 R50 2.05028 -0.00002 0.00012 -0.00010 0.00002 2.05030 R51 2.68983 -0.00008 0.00009 -0.00015 -0.00006 2.68977 A1 1.55818 -0.00001 -0.00003 0.00001 -0.00002 1.55816 A2 1.86400 0.00001 0.00007 -0.00013 -0.00006 1.86394 A3 2.09177 -0.00004 0.00015 -0.00011 0.00004 2.09181 A4 1.91221 0.00001 0.00001 0.00001 0.00003 1.91224 A5 2.26720 0.00003 -0.00025 0.00010 -0.00016 2.26705 A6 1.95066 -0.00004 0.00031 -0.00027 0.00004 1.95070 A7 1.78037 -0.00002 0.00020 -0.00023 -0.00004 1.78033 A8 1.78572 -0.00008 0.00059 -0.00059 0.00000 1.78573 A9 1.86445 -0.00002 0.00052 -0.00041 0.00011 1.86457 A10 1.89858 0.00000 -0.00025 0.00011 -0.00014 1.89844 A11 1.93308 0.00000 -0.00015 0.00013 -0.00001 1.93307 A12 1.92294 -0.00000 -0.00001 -0.00004 -0.00004 1.92290 A13 1.91556 0.00001 -0.00046 0.00025 -0.00022 1.91535 A14 1.92819 0.00000 0.00035 -0.00006 0.00030 1.92848 A15 1.93818 0.00001 0.00001 0.00007 0.00008 1.93825 A16 1.95796 0.00001 0.00005 -0.00006 -0.00001 1.95795 A17 1.84987 -0.00001 -0.00032 0.00008 -0.00023 1.84963 A18 1.92998 -0.00003 -0.00007 -0.00007 -0.00014 1.92984 A19 1.90601 0.00000 0.00030 -0.00013 0.00018 1.90619 A20 1.87855 0.00001 0.00003 0.00011 0.00013 1.87869 A21 1.93270 -0.00004 -0.00008 -0.00009 -0.00017 1.93253 A22 1.90016 0.00000 0.00021 -0.00017 0.00004 1.90021 A23 1.87511 0.00002 -0.00000 0.00011 0.00011 1.87522 A24 1.89858 0.00000 -0.00018 0.00002 -0.00016 1.89842 A25 1.95657 0.00002 0.00011 0.00016 0.00027 1.95685 A26 1.89974 -0.00001 -0.00005 -0.00004 -0.00009 1.89965 A27 2.13998 0.00004 0.00018 -0.00013 0.00005 2.14003 A28 2.11326 -0.00001 -0.00019 0.00016 -0.00003 2.11324 A29 2.02989 -0.00003 0.00001 -0.00003 -0.00002 2.02987 A30 1.92652 0.00004 -0.00059 0.00049 -0.00010 1.92643 A31 1.93238 0.00000 0.00005 -0.00003 0.00002 1.93240 A32 1.92718 -0.00002 0.00012 -0.00016 -0.00004 1.92714 A33 1.89488 -0.00001 0.00024 -0.00013 0.00010 1.89498 A34 1.89187 -0.00001 0.00008 -0.00009 -0.00002 1.89185 A35 1.88993 0.00000 0.00013 -0.00009 0.00004 1.88997 A36 1.98696 -0.00001 -0.00013 0.00010 -0.00003 1.98693 A37 2.11208 -0.00004 0.00053 -0.00027 0.00026 2.11234 A38 2.18414 0.00005 -0.00039 0.00017 -0.00023 2.18391 A39 2.07760 -0.00001 0.00004 -0.00009 -0.00005 2.07755 A40 2.04548 -0.00003 -0.00000 0.00001 0.00001 2.04549 A41 2.16004 0.00004 -0.00004 0.00008 0.00004 2.16008 A42 2.13358 0.00000 0.00001 -0.00001 -0.00000 2.13358 A43 2.05742 0.00002 -0.00052 0.00040 -0.00012 2.05730 A44 2.09217 -0.00002 0.00051 -0.00039 0.00012 2.09229 A45 2.00128 0.00000 -0.00006 0.00006 -0.00001 2.00127 A46 2.08206 0.00002 0.00005 0.00001 0.00007 2.08212 A47 2.19984 -0.00002 0.00001 -0.00007 -0.00006 2.19978 A48 2.04551 -0.00001 0.00013 -0.00012 0.00002 2.04553 A49 2.11278 0.00000 0.00012 -0.00005 0.00007 2.11286 A50 2.12489 0.00001 -0.00025 0.00016 -0.00009 2.12480 A51 2.06609 0.00000 0.00007 -0.00006 0.00002 2.06611 A52 2.12206 -0.00000 0.00013 -0.00011 0.00002 2.12208 A53 2.09504 -0.00000 -0.00020 0.00016 -0.00004 2.09500 A54 1.93108 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0.00001 -0.00060 0.00007 -0.00053 -3.13528 D61 1.04975 -0.00000 -0.00054 -0.00007 -0.00061 1.04914 D62 -1.04318 0.00001 -0.00081 0.00016 -0.00064 -1.04382 D63 1.77442 0.00001 -0.00336 0.00112 -0.00224 1.77218 D64 -1.36338 0.00001 -0.00326 0.00101 -0.00225 -1.36563 D65 -2.33459 0.00002 -0.00336 0.00111 -0.00225 -2.33684 D66 0.81079 0.00001 -0.00327 0.00100 -0.00226 0.80853 D67 -0.25392 0.00001 -0.00302 0.00098 -0.00204 -0.25596 D68 2.89147 0.00001 -0.00292 0.00087 -0.00205 2.88942 D69 -0.00162 0.00002 0.00040 0.00021 0.00062 -0.00100 D70 3.12720 0.00001 0.00022 0.00021 0.00043 3.12763 D71 -3.13236 0.00002 -0.00011 0.00023 0.00012 -3.13224 D72 -0.00354 0.00001 -0.00030 0.00023 -0.00007 -0.00361 D73 -3.13000 -0.00001 -0.00055 0.00004 -0.00051 -3.13050 D74 0.01775 -0.00001 -0.00065 0.00007 -0.00058 0.01717 D75 0.00092 -0.00001 -0.00004 0.00003 -0.00001 0.00091 D76 -3.13452 -0.00001 -0.00014 0.00005 -0.00009 -3.13460 D77 3.13289 -0.00001 0.00018 -0.00023 -0.00005 3.13283 D78 -0.00683 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3.13818 -0.00001 -0.00001 -0.00009 -0.00010 3.13807 D97 3.13937 0.00001 -0.00044 0.00041 -0.00003 3.13934 D98 -0.00085 0.00001 -0.00022 0.00025 0.00003 -0.00082 D99 -0.00213 -0.00000 -0.00008 0.00004 -0.00005 -0.00217 D100 3.14084 0.00000 0.00014 -0.00012 0.00002 3.14086 D101 3.14092 -0.00000 -0.00048 0.00000 -0.00048 3.14044 D102 0.00060 -0.00001 -0.00115 -0.00013 -0.00127 -0.00068 D103 -0.00023 -0.00000 -0.00054 -0.00001 -0.00054 -0.00077 D104 -3.14055 -0.00001 -0.00120 -0.00014 -0.00134 3.14129 D105 -3.14049 0.00000 0.00041 0.00001 0.00042 -3.14007 D106 0.00133 0.00000 0.00036 -0.00006 0.00030 0.00163 D107 0.00067 0.00000 0.00047 0.00002 0.00049 0.00115 D108 -3.14070 0.00000 0.00042 -0.00005 0.00036 -3.14034 D109 -0.00036 0.00000 0.00024 -0.00001 0.00023 -0.00013 D110 -3.14106 -0.00000 -0.00008 -0.00006 -0.00014 -3.14120 D111 3.13998 0.00001 0.00089 0.00013 0.00102 3.14099 D112 -0.00072 0.00000 0.00058 0.00007 0.00065 -0.00007 D113 -0.00050 -0.00000 -0.00010 -0.00001 -0.00012 -0.00062 D114 3.14112 -0.00000 -0.00021 0.00002 -0.00019 3.14093 D115 3.14086 0.00000 -0.00005 0.00005 0.00001 3.14087 D116 -0.00070 0.00000 -0.00016 0.00009 -0.00007 -0.00077 D117 0.00054 0.00000 0.00014 0.00001 0.00015 0.00068 D118 -3.14065 0.00000 -0.00004 0.00000 -0.00004 -3.14068 D119 3.14124 0.00000 0.00045 0.00006 0.00052 -3.14143 D120 0.00006 0.00000 0.00027 0.00006 0.00033 0.00039 D121 -0.00011 -0.00000 -0.00021 0.00000 -0.00020 -0.00031 D122 3.14108 -0.00000 -0.00003 0.00001 -0.00002 3.14106 D123 3.14146 -0.00000 -0.00010 -0.00003 -0.00013 3.14133 D124 -0.00054 -0.00000 0.00008 -0.00003 0.00005 -0.00049 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.045491 0.000006 NO RMS Displacement 0.006781 0.000004 NO Predicted change in Energy=-6.918030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762581 -1.435221 2.594265 2 9 0 -3.563917 -1.050113 1.716330 3 9 0 -6.943290 -1.001288 -1.531617 4 8 0 -0.807292 0.405569 -1.189929 5 7 0 -2.266643 1.997537 0.870202 6 7 0 1.603222 -1.021597 0.197599 7 7 0 -2.044219 2.791298 -0.212876 8 7 0 -3.949467 3.409045 0.853514 9 7 0 8.798948 0.568196 -1.743108 10 6 0 -1.524599 -0.141798 -0.103254 11 6 0 -0.840115 -1.495502 0.253168 12 6 0 -1.434573 0.832600 1.093664 13 6 0 -2.985190 -0.386389 -0.485994 14 6 0 -0.755545 -2.404840 -0.967999 15 6 0 0.518992 -1.300792 0.861158 16 6 0 -3.939476 -0.826758 0.431712 17 6 0 -3.436073 -0.163613 -1.788793 18 6 0 2.692492 -0.889270 1.030944 19 6 0 -5.270747 -1.040495 0.115096 20 6 0 -4.761463 -0.365671 -2.160312 21 6 0 -3.408315 2.371636 1.476114 22 6 0 2.419709 -1.077125 2.367235 23 6 0 -5.657044 -0.801855 -1.195910 24 6 0 4.001548 -0.576967 0.454719 25 6 0 -3.082787 3.617629 -0.167696 26 6 0 5.144021 -0.437267 1.259754 27 6 0 4.133267 -0.410908 -0.933304 28 6 0 6.375867 -0.143331 0.703247 29 6 0 5.360842 -0.117002 -1.502229 30 6 0 6.495378 0.019460 -0.687089 31 6 0 7.760434 0.320887 -1.265656 32 1 0 -1.478137 -1.966103 1.009854 33 1 0 -0.395911 1.156119 1.206786 34 1 0 -1.762929 0.370156 2.025295 35 1 0 -0.118598 -1.956666 -1.731943 36 1 0 -1.747527 -2.571307 -1.395568 37 1 0 -0.333916 -3.374020 -0.692862 38 1 0 -1.073648 1.339755 -1.261024 39 1 0 -2.713798 0.172919 -2.524864 40 1 0 -5.975876 -1.378001 0.864267 41 1 0 -5.099603 -0.190385 -3.174847 42 1 0 -3.789527 1.870066 2.355050 43 1 0 3.093321 -1.034028 3.211254 44 1 0 -3.206376 4.402583 -0.900642 45 1 0 5.071734 -0.559946 2.335897 46 1 0 3.253214 -0.516825 -1.558084 47 1 0 7.251188 -0.038214 1.335344 48 1 0 5.451444 0.008661 -2.576086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431441 0.000000 3 F 8.751665 4.687398 0.000000 4 O 4.491452 4.261963 6.304480 0.000000 5 N 4.892077 3.418629 6.052496 2.984662 0.000000 6 N 2.573280 5.385785 8.719717 3.126118 4.954131 7 N 5.798416 4.559359 6.334325 2.859427 1.361098 8 N 6.978576 4.558200 5.839765 4.803102 2.196481 9 N 9.349315 12.939361 15.821696 9.623529 11.459481 10 C 3.765734 2.880059 5.669317 1.412446 2.464751 11 C 2.837782 3.123830 6.377966 2.386981 3.823223 12 C 3.496041 2.909713 6.371908 2.406373 1.448915 13 C 4.963248 2.371852 4.139805 2.421975 2.835256 14 C 3.991816 4.114348 6.369914 2.819633 5.004330 15 C 1.755297 4.179031 7.842240 2.979539 4.317269 16 C 5.211162 1.356899 3.592773 3.736164 3.311689 17 C 6.201362 3.617750 3.615026 2.755557 3.620551 18 C 2.542950 6.295894 9.971337 4.342508 5.740428 19 C 6.534763 2.340365 2.347467 4.869971 4.338716 20 C 7.366479 4.114721 2.357888 4.143902 4.581801 21 C 5.756631 3.433698 5.737517 4.211713 1.345546 22 C 1.710511 6.018985 10.142610 5.026464 5.801426 23 C 7.481856 3.594990 1.344210 4.997799 4.858007 24 C 3.975571 7.684516 11.131714 5.176407 6.789029 25 C 6.924347 5.056565 6.172370 4.066960 2.089981 26 C 4.687627 8.741408 12.418250 6.490720 7.810119 27 C 4.985427 8.165524 11.108404 5.014142 7.071923 28 C 6.062501 10.032343 13.532578 7.448704 8.905289 29 C 6.297854 9.533160 12.335902 6.198104 8.263064 30 C 6.763752 10.397587 13.503812 7.330137 9.116521 31 C 8.182472 11.790369 14.765445 8.568479 10.388229 32 H 2.795176 2.385084 6.103920 3.303620 4.043721 33 H 3.159469 3.894016 7.417643 2.544956 2.078680 34 H 3.156155 2.314342 6.431844 3.354424 2.058236 35 H 4.445724 4.958089 6.894149 2.519570 5.198171 36 H 4.848722 3.911165 5.429496 3.128597 5.126161 37 H 3.970699 4.651630 7.072284 3.841414 5.918803 38 H 5.092690 4.558240 6.325062 0.974014 2.529435 39 H 6.393498 4.495135 4.500434 2.339004 3.880162 40 H 6.957224 2.578966 2.611142 5.840813 5.015247 41 H 8.318502 5.198180 2.599414 4.766444 5.401397 42 H 5.630616 2.997718 5.770362 4.858534 2.130774 43 H 2.444173 6.823040 11.100876 6.054555 6.587877 44 H 7.876989 6.058735 6.600339 4.670697 3.131012 45 H 4.404731 8.671712 12.629855 6.922906 7.908271 46 H 4.928358 7.581521 10.208041 4.180199 6.533561 47 H 6.755629 10.869019 14.513103 8.456539 9.744216 48 H 7.127606 10.041044 12.479597 6.422674 8.683397 6 7 8 9 10 6 N 0.000000 7 N 5.292493 0.000000 8 N 7.133944 2.269090 0.000000 9 N 7.620516 11.173991 13.316717 0.000000 10 C 3.263100 2.980783 4.404982 10.477063 0.000000 11 C 2.489492 4.477021 5.838070 10.057610 1.558227 12 C 3.670037 2.432121 3.608384 10.622718 1.546017 13 C 4.682340 3.325314 4.138771 11.889386 1.529588 14 C 2.972501 5.406546 6.878975 10.036338 2.541769 15 C 1.301466 4.946594 6.492283 8.878795 2.539611 16 C 5.551060 4.134951 4.256764 12.997815 2.566513 17 C 5.484194 3.626606 4.473169 12.256973 2.548578 18 C 1.377855 6.126181 7.913445 6.863554 4.430461 19 C 6.874489 5.020028 4.699940 14.282756 3.858620 20 C 6.819032 4.598084 4.898057 13.598931 3.841731 21 C 6.185801 2.211235 1.325403 12.752767 3.515698 22 C 2.318849 6.445799 7.936213 7.765095 4.747180 23 C 7.396054 5.189374 4.984739 14.531076 4.325121 24 C 2.452708 6.952855 8.903144 5.399712 5.571267 25 C 6.604130 1.327964 1.355548 12.367562 4.070060 26 C 3.742576 8.016424 9.881835 4.835973 6.812898 27 C 2.837783 6.995318 9.116762 4.835598 5.724758 28 C 4.879055 8.963770 10.920370 3.515999 7.941525 29 C 4.222252 8.059501 10.230561 3.513986 7.026169 30 C 5.079337 8.990699 11.088621 2.592822 8.042816 31 C 6.469516 10.165751 12.294282 1.169460 9.368943 32 H 3.323645 4.944530 5.918118 10.937090 2.137582 33 H 3.123689 2.721428 4.222350 9.674345 2.162112 34 H 4.075343 3.309148 3.922864 11.215763 2.202185 35 H 2.749936 5.344038 7.081737 9.268101 2.814821 36 H 4.020857 5.499483 6.758070 11.009332 2.760849 37 H 3.174794 6.416126 7.840501 10.002664 3.494657 38 H 3.856059 2.036565 4.125963 9.914427 1.933595 39 H 5.241692 3.556618 4.838680 11.546026 2.716144 40 H 7.616705 5.831056 5.198293 15.128831 4.719974 41 H 7.549315 5.196063 5.523259 13.992678 4.713565 42 H 6.488301 3.238675 2.156072 13.302612 3.901379 43 H 3.361944 7.263064 8.654519 7.724442 5.753888 44 H 7.332128 2.102349 2.148573 12.630918 4.910763 45 H 4.100734 8.268244 9.966565 5.639426 7.045276 46 H 2.461644 6.388745 8.550256 5.653907 5.008461 47 H 5.844744 9.839091 11.729042 3.498594 8.893522 48 H 4.854232 8.337433 10.568911 3.494670 7.402885 11 12 13 14 15 11 C 0.000000 12 C 2.545560 0.000000 13 C 2.525439 2.526988 0.000000 14 C 1.524892 3.897762 3.045947 0.000000 15 C 1.501578 2.902039 3.863967 2.487807 0.000000 16 C 3.175710 3.076718 1.395267 3.819286 4.504117 17 C 3.561254 3.647876 1.396500 3.589155 4.894686 18 C 3.667665 4.472296 5.898310 4.263999 2.218621 19 C 4.456074 4.379761 2.452128 4.839584 5.843409 20 C 4.741137 4.805457 2.441090 4.650506 6.155237 21 C 4.800625 2.531908 3.411099 5.985449 5.411897 22 C 3.907783 4.486036 6.150688 4.792583 2.435369 23 C 5.077773 5.073742 2.795603 5.161995 6.528697 24 C 4.932143 5.652127 7.052359 5.291048 3.580128 25 C 5.599180 3.473330 4.017835 6.505895 6.182411 26 C 6.159785 6.702092 8.314703 6.605990 4.721805 27 C 5.226719 6.054399 7.132540 5.279911 4.132187 28 C 7.355362 7.880853 9.439426 7.665803 5.972239 29 C 6.590413 7.336079 8.411989 6.552083 5.516382 30 C 7.549082 8.168010 9.491381 7.650623 6.313265 31 C 8.920512 9.506649 10.797062 8.946512 7.719563 32 H 1.095951 2.800296 2.646557 2.150937 2.110278 33 H 2.852683 1.093745 3.456761 4.188013 2.644412 34 H 2.733624 1.090692 2.893588 4.204192 3.058503 35 H 2.161926 4.182804 3.497930 1.090951 2.749703 36 H 2.167737 4.228569 2.670769 1.092956 3.441530 37 H 2.163340 4.700933 3.999749 1.092145 2.727766 38 H 3.222732 2.435576 2.689654 3.769489 3.743347 39 H 3.743232 3.894271 2.131543 3.592135 4.907943 40 H 5.173325 5.055969 3.427929 5.627028 6.495327 41 H 5.621197 5.718315 3.426236 5.352086 7.006493 42 H 4.944087 2.865876 3.716191 6.206652 5.554223 43 H 4.943192 5.335757 7.144045 5.844574 3.495895 44 H 6.458938 4.456604 4.811975 7.235477 7.036390 45 H 6.337427 6.768630 8.538572 6.948133 4.842641 46 H 4.581898 5.552302 6.331199 4.470230 3.734074 47 H 8.292405 8.732649 10.402977 8.661067 6.865961 48 H 7.060517 7.846219 8.700652 6.851106 6.152918 16 17 18 19 20 16 C 0.000000 17 C 2.371459 0.000000 18 C 6.659278 6.785043 0.000000 19 C 1.384995 2.785631 8.017158 0.000000 20 C 2.758052 1.391227 8.125252 2.427394 0.000000 21 C 3.406263 4.133748 6.931921 4.118695 4.748415 22 C 6.651929 7.238595 1.376727 8.013525 8.519043 23 C 2.366392 2.385702 8.641833 1.387412 1.386504 24 C 7.944985 7.779616 1.463966 9.290084 9.147317 25 C 4.565718 4.129232 7.423121 5.154149 4.759742 26 C 9.129472 9.109694 2.503328 10.494832 10.479532 27 C 8.197889 7.621544 2.482525 9.483195 8.979077 28 C 10.341524 10.123480 3.772408 11.695916 11.501719 29 C 9.525743 8.801704 3.759448 10.793482 10.146722 30 C 10.528721 9.994047 4.270757 11.840975 11.359365 31 C 11.877964 11.219188 5.694109 13.174653 12.572576 32 H 2.773183 3.861982 4.307454 4.005151 4.836483 33 H 4.133932 4.467412 3.708472 5.457190 5.719374 34 H 2.951180 4.198998 4.735575 4.235986 5.201149 35 H 4.534005 3.771460 4.083517 5.549375 4.926557 36 H 3.344704 2.966952 5.332070 4.127780 3.812280 37 H 4.555576 4.596864 4.278392 5.520003 5.550384 38 H 3.971411 2.849510 4.940190 5.017463 4.161392 39 H 3.353056 1.084775 6.557438 3.870368 2.148467 40 H 2.153578 3.868341 8.683734 1.082763 3.412871 41 H 3.841631 2.165455 8.882222 3.402308 1.083672 42 H 3.315807 4.629494 7.168247 3.960148 5.131440 43 H 7.564988 8.269890 2.221569 8.918736 9.539290 44 H 5.445972 4.657437 8.156677 5.909352 5.171200 45 H 9.214066 9.463241 2.733523 10.589135 10.814130 46 H 7.469280 6.702578 2.675106 8.702395 8.038693 47 H 11.254746 11.135237 4.647436 12.621110 12.515216 48 H 9.896168 8.923982 4.629121 11.104438 10.228219 21 22 23 24 25 21 C 0.000000 22 C 6.830367 0.000000 23 C 4.718848 8.832084 0.000000 24 C 8.040123 2.531816 9.801202 0.000000 25 C 2.088199 7.664467 5.216882 8.256503 0.000000 26 C 9.004399 3.009619 11.082698 1.404578 9.282250 27 C 8.391860 3.778053 9.801632 1.404113 8.299802 28 C 10.131762 4.392268 12.199648 2.426355 10.216139 29 C 9.589680 4.954277 11.043399 2.426704 9.328629 30 C 10.406503 5.209844 12.190767 2.806891 10.244893 31 C 11.681773 6.608758 13.464550 4.230254 11.386372 32 H 4.770635 4.222081 4.866635 5.680213 5.927865 33 H 3.259540 3.776471 6.106237 4.786109 3.894552 34 H 2.648550 4.439145 5.187861 6.049211 4.134890 35 H 6.312532 4.901006 5.682896 4.864223 6.504310 36 H 5.952937 5.810088 4.295946 6.360253 6.449304 37 H 6.867965 4.714061 5.933362 5.285518 7.530953 38 H 3.742643 5.586512 5.059472 5.689922 3.228114 39 H 4.617849 7.200566 3.373278 7.384858 4.190277 40 H 4.585466 8.534359 2.162852 10.017903 5.864403 41 H 5.572776 9.383018 2.144954 9.805822 5.254662 42 H 1.081399 6.873187 4.820383 8.384515 3.149239 43 H 7.541918 1.080730 9.800300 2.938071 8.437981 44 H 3.132810 8.506413 5.760132 8.864936 1.081036 45 H 9.013580 2.702165 11.297737 2.164352 9.498227 46 H 7.869278 4.051765 8.922170 2.148254 7.692321 47 H 10.929419 5.048498 13.176223 3.409679 11.064147 48 H 10.024934 5.899727 11.223205 3.410416 9.573823 26 27 28 29 30 26 C 0.000000 27 C 2.414916 0.000000 28 C 1.383309 2.789113 0.000000 29 C 2.788930 1.384556 2.427982 0.000000 30 C 2.413496 2.413587 1.404926 1.403655 0.000000 31 C 3.714580 3.715147 2.451347 2.450664 1.423364 32 H 6.800938 6.138595 8.068574 7.516739 8.390411 33 H 5.764766 5.248715 6.913689 6.488436 7.236616 34 H 6.995995 6.642928 8.261446 7.964224 8.699405 35 H 6.241312 4.594078 7.169130 5.784582 6.981509 36 H 7.687541 6.282097 8.734393 7.520897 8.669457 37 H 6.514984 5.365964 7.576785 6.610106 7.625942 38 H 6.940571 5.503107 7.845583 6.601740 7.704721 39 H 8.743053 7.053809 9.651049 8.144301 9.392012 40 H 11.166624 10.313162 12.414343 11.649532 12.644832 41 H 11.165055 9.503633 12.113144 10.593580 11.860714 42 H 9.291487 8.876192 10.493687 10.127008 10.883870 43 H 2.893068 4.318231 4.225938 5.310321 5.280237 44 H 9.890429 8.777308 10.726471 9.704936 10.648070 45 H 1.085523 3.404498 2.130699 3.874403 3.391301 46 H 3.394361 1.084464 3.873510 2.145943 3.399685 47 H 2.145952 3.873899 1.084795 3.410489 2.159817 48 H 3.873891 2.147641 3.410526 1.084974 2.158292 31 32 33 34 35 31 C 0.000000 32 H 9.785676 0.000000 33 H 8.563675 3.310327 0.000000 34 H 10.076072 2.563266 1.776635 0.000000 35 H 8.214853 3.060373 4.289809 4.715375 0.000000 36 H 9.938962 2.494975 4.742659 4.511623 1.773229 37 H 8.916217 2.488115 4.912704 4.842449 1.770578 38 H 8.892643 4.031029 2.565762 3.495014 3.464142 39 H 10.550689 4.312367 4.501611 4.652634 3.449481 40 H 14.003892 4.538360 6.138004 4.706693 6.432951 41 H 13.011032 5.812049 6.567838 6.203956 5.478333 42 H 12.202912 4.676352 3.653062 2.542748 6.695007 43 H 6.607606 5.158794 4.581416 5.192436 5.966815 44 H 11.707451 6.870005 4.783252 5.187014 7.117969 45 H 4.579974 6.829090 5.840797 6.904649 6.740749 46 H 4.593724 5.574979 4.874358 6.228084 3.670489 47 H 2.674600 8.945603 7.740870 9.049702 8.209900 48 H 2.673228 8.048462 7.058210 8.564494 5.966612 36 37 38 39 40 36 H 0.000000 37 H 1.771000 0.000000 38 H 3.970972 4.805173 0.000000 39 H 3.120860 4.647672 2.376740 0.000000 40 H 4.940624 6.183887 5.994573 4.953051 0.000000 41 H 4.480071 6.245603 4.712999 2.499306 4.300317 42 H 6.161388 6.980792 4.553375 5.277411 4.189570 43 H 6.857102 5.697687 6.557419 8.251206 9.374273 44 H 7.142012 8.292754 3.749576 4.557498 6.648322 45 H 8.029429 6.805398 7.369696 9.207530 11.175177 46 H 5.408763 4.666870 4.717719 6.084049 9.580476 47 H 9.739163 8.530828 8.828522 10.688626 13.303088 48 H 7.737896 6.961282 6.788079 8.167054 12.014262 41 42 43 44 45 41 H 0.000000 42 H 6.044958 0.000000 43 H 10.421997 7.519338 0.000000 44 H 5.463668 4.165722 9.281735 0.000000 45 H 11.574151 9.188431 2.214750 10.179832 0.000000 46 H 8.514108 8.402981 4.799963 8.146111 4.297902 47 H 13.149411 11.250721 4.668891 11.579333 2.454248 48 H 10.569897 10.638443 6.335712 9.852487 4.959342 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478846 4.305875 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): 0.2936763 0.0604669 0.0593957 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 3101.5736562752 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000113 -0.000039 0.000149 Rot= 1.000000 -0.000114 -0.000009 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1354 388. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1280 573. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021594 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000091278 -0.000029759 0.000117035 2 9 -0.000009172 0.000011832 0.000011996 3 9 -0.000031831 -0.000005559 -0.000029491 4 8 -0.000068271 -0.000028561 0.000019204 5 7 0.000033893 0.000013771 0.000019297 6 7 -0.000018991 0.000034953 -0.000066182 7 7 0.000039251 0.000002706 0.000011622 8 7 -0.000126685 0.000075405 0.000041667 9 7 0.000127449 0.000023684 0.000002606 10 6 -0.000038285 0.000059569 -0.000040855 11 6 -0.000008775 -0.000057970 0.000100781 12 6 -0.000044647 -0.000054626 -0.000021176 13 6 0.000053986 -0.000031963 0.000136060 14 6 -0.000004781 0.000031806 0.000048843 15 6 -0.000027399 -0.000003468 -0.000175297 16 6 0.000029524 0.000020627 -0.000096278 17 6 -0.000039862 0.000009341 -0.000069723 18 6 0.000112283 -0.000001264 0.000038588 19 6 -0.000053677 -0.000021677 -0.000015262 20 6 0.000063962 0.000043313 -0.000030818 21 6 -0.000059223 -0.000028493 -0.000039821 22 6 -0.000090360 -0.000006938 -0.000032767 23 6 0.000024639 -0.000015579 0.000095899 24 6 -0.000064852 -0.000007638 -0.000003909 25 6 0.000077261 -0.000068797 0.000001109 26 6 -0.000027446 -0.000011474 0.000073045 27 6 0.000009084 -0.000009767 0.000075367 28 6 0.000105665 0.000014377 0.000008075 29 6 0.000015046 0.000016293 -0.000138472 30 6 0.000028642 -0.000001783 0.000087949 31 6 -0.000198911 -0.000027909 -0.000038852 32 1 0.000036554 0.000033894 -0.000040651 33 1 -0.000009870 0.000004920 -0.000023199 34 1 0.000041528 0.000015084 0.000001618 35 1 0.000013148 -0.000012217 -0.000033672 36 1 0.000004818 0.000004267 -0.000013363 37 1 -0.000005268 -0.000000293 0.000002401 38 1 0.000045624 -0.000002323 0.000033275 39 1 -0.000026825 0.000005274 -0.000014170 40 1 0.000009759 0.000002593 0.000002566 41 1 0.000004357 0.000001711 -0.000002490 42 1 0.000040436 0.000017028 0.000003342 43 1 -0.000019136 -0.000016387 0.000000813 44 1 0.000000577 -0.000010822 0.000017133 45 1 0.000002640 0.000011160 -0.000030961 46 1 -0.000001212 0.000003676 -0.000015374 47 1 -0.000028141 -0.000004074 -0.000006214 48 1 -0.000007782 0.000002057 0.000028706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198911 RMS 0.000049865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118587 RMS 0.000026884 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= -6.91D-07 DEPred=-6.92D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.14D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00386 0.00471 0.00708 0.00840 Eigenvalues --- 0.00994 0.01020 0.01289 0.01496 0.01669 Eigenvalues --- 0.01724 0.01762 0.01790 0.01803 0.01967 Eigenvalues --- 0.02032 0.02044 0.02117 0.02125 0.02137 Eigenvalues --- 0.02158 0.02171 0.02172 0.02189 0.02208 Eigenvalues --- 0.02213 0.02233 0.02240 0.02258 0.02262 Eigenvalues --- 0.02272 0.02341 0.02419 0.02459 0.02546 Eigenvalues --- 0.02756 0.02835 0.03906 0.04924 0.05029 Eigenvalues --- 0.05405 0.05620 0.05674 0.05728 0.05918 Eigenvalues --- 0.06678 0.07522 0.09155 0.09302 0.12764 Eigenvalues --- 0.15113 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16029 0.16051 0.16096 0.16207 0.16946 Eigenvalues --- 0.17393 0.18909 0.19450 0.22037 0.22326 Eigenvalues --- 0.22502 0.22896 0.23234 0.23628 0.23990 Eigenvalues --- 0.24189 0.24468 0.24881 0.24996 0.25000 Eigenvalues --- 0.25010 0.25257 0.25507 0.26373 0.26993 Eigenvalues --- 0.27449 0.28160 0.28773 0.29281 0.30032 Eigenvalues --- 0.31821 0.32307 0.32968 0.33970 0.34342 Eigenvalues --- 0.34504 0.34560 0.34596 0.34948 0.35112 Eigenvalues --- 0.35311 0.35375 0.35400 0.35486 0.35566 Eigenvalues --- 0.35641 0.35722 0.35834 0.35922 0.36338 Eigenvalues --- 0.37340 0.38974 0.41450 0.41893 0.42289 Eigenvalues --- 0.42918 0.43207 0.44681 0.45310 0.45884 Eigenvalues --- 0.46655 0.46755 0.47064 0.47286 0.47565 Eigenvalues --- 0.47672 0.48131 0.49025 0.50152 0.52131 Eigenvalues --- 0.52511 0.53174 0.54351 0.56179 0.59465 Eigenvalues --- 0.61522 0.64510 1.22827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.18732714D-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: 1.82777 -0.91414 0.32648 -0.39668 -0.13524 RFO-DIIS coefs: 0.05902 0.04884 0.18394 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00238894 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31703 0.00010 0.00039 0.00002 0.00041 3.31744 R2 3.23240 -0.00009 -0.00018 0.00002 -0.00016 3.23223 R3 2.56417 0.00001 0.00006 0.00003 0.00009 2.56426 R4 2.54019 0.00004 -0.00010 0.00002 -0.00007 2.54012 R5 2.66914 -0.00006 -0.00010 -0.00004 -0.00014 2.66900 R6 1.84062 -0.00002 -0.00004 0.00000 -0.00003 1.84059 R7 2.57210 -0.00005 -0.00011 0.00006 -0.00005 2.57205 R8 2.73805 -0.00000 -0.00021 0.00011 -0.00010 2.73795 R9 2.54271 0.00005 0.00016 -0.00003 0.00013 2.54284 R10 2.45942 0.00004 0.00005 -0.00005 -0.00001 2.45941 R11 2.60377 0.00008 0.00019 -0.00006 0.00014 2.60391 R12 2.50949 -0.00002 0.00000 -0.00002 -0.00002 2.50947 R13 2.50465 0.00004 0.00002 0.00001 0.00002 2.50467 R14 2.56161 0.00006 0.00014 -0.00005 0.00010 2.56171 R15 2.20996 0.00012 0.00011 -0.00003 0.00007 2.21003 R16 2.94462 0.00003 0.00032 -0.00008 0.00024 2.94486 R17 2.92155 -0.00003 0.00003 -0.00005 -0.00002 2.92153 R18 2.89050 -0.00002 0.00033 -0.00034 -0.00001 2.89049 R19 2.88163 -0.00002 0.00006 -0.00008 -0.00003 2.88160 R20 2.83757 -0.00002 -0.00001 -0.00004 -0.00005 2.83752 R21 2.07105 -0.00006 -0.00019 0.00008 -0.00011 2.07093 R22 2.06688 -0.00001 -0.00004 0.00002 -0.00002 2.06686 R23 2.06111 -0.00002 -0.00016 0.00009 -0.00007 2.06104 R24 2.63667 -0.00004 -0.00002 -0.00010 -0.00012 2.63656 R25 2.63900 0.00008 0.00030 -0.00010 0.00020 2.63920 R26 2.06160 0.00002 0.00011 -0.00005 0.00006 2.06165 R27 2.06539 -0.00000 -0.00011 0.00007 -0.00003 2.06535 R28 2.06386 0.00000 -0.00006 0.00005 -0.00001 2.06384 R29 2.61726 0.00002 -0.00009 0.00008 -0.00001 2.61725 R30 2.62904 -0.00005 -0.00012 0.00001 -0.00011 2.62893 R31 2.04993 -0.00001 -0.00004 0.00002 -0.00002 2.04991 R32 2.60164 -0.00001 -0.00005 0.00001 -0.00005 2.60159 R33 2.76649 -0.00005 0.00002 -0.00010 -0.00008 2.76642 R34 2.62183 -0.00003 0.00007 -0.00008 -0.00000 2.62183 R35 2.04613 -0.00000 0.00002 -0.00002 0.00000 2.04613 R36 2.62011 0.00005 0.00012 0.00000 0.00012 2.62023 R37 2.04784 -0.00000 0.00005 -0.00003 0.00002 2.04786 R38 2.04355 -0.00002 -0.00010 0.00005 -0.00005 2.04350 R39 2.04228 -0.00001 -0.00001 -0.00001 -0.00002 2.04226 R40 2.65427 0.00003 0.00016 -0.00010 0.00007 2.65433 R41 2.65339 -0.00001 0.00026 -0.00021 0.00005 2.65344 R42 2.04286 -0.00002 -0.00006 0.00004 -0.00003 2.04283 R43 2.61408 0.00005 -0.00004 0.00009 0.00006 2.61413 R44 2.05134 -0.00003 -0.00015 0.00007 -0.00007 2.05127 R45 2.61643 0.00001 -0.00014 0.00011 -0.00003 2.61640 R46 2.04934 0.00001 -0.00007 0.00007 0.00000 2.04934 R47 2.65493 0.00001 0.00019 -0.00012 0.00007 2.65499 R48 2.04997 -0.00003 -0.00004 -0.00001 -0.00005 2.04992 R49 2.65252 0.00003 0.00013 -0.00007 0.00006 2.65259 R50 2.05030 -0.00003 -0.00001 -0.00003 -0.00004 2.05026 R51 2.68977 -0.00005 -0.00027 0.00015 -0.00012 2.68965 A1 1.55816 -0.00000 -0.00002 -0.00004 -0.00006 1.55810 A2 1.86394 0.00001 -0.00005 0.00017 0.00012 1.86406 A3 2.09181 -0.00007 -0.00015 -0.00004 -0.00019 2.09162 A4 1.91224 0.00001 0.00010 -0.00012 -0.00002 1.91222 A5 2.26705 0.00006 0.00003 0.00013 0.00016 2.26721 A6 1.95070 -0.00004 -0.00007 0.00005 -0.00002 1.95068 A7 1.78033 -0.00002 -0.00014 0.00015 0.00001 1.78035 A8 1.78573 -0.00008 -0.00018 0.00010 -0.00008 1.78564 A9 1.86457 -0.00002 -0.00006 0.00002 -0.00004 1.86453 A10 1.89844 -0.00000 -0.00012 0.00008 -0.00003 1.89841 A11 1.93307 0.00000 -0.00001 -0.00002 -0.00003 1.93303 A12 1.92290 0.00001 -0.00034 0.00024 -0.00010 1.92280 A13 1.91535 0.00001 0.00003 -0.00010 -0.00007 1.91528 A14 1.92848 0.00000 0.00047 -0.00021 0.00026 1.92874 A15 1.93825 0.00000 0.00026 -0.00018 0.00008 1.93834 A16 1.95795 0.00001 -0.00006 0.00004 -0.00002 1.95793 A17 1.84963 0.00000 -0.00025 0.00017 -0.00008 1.84955 A18 1.92984 -0.00001 -0.00017 0.00005 -0.00012 1.92972 A19 1.90619 -0.00000 0.00013 -0.00005 0.00008 1.90627 A20 1.87869 0.00001 0.00010 -0.00002 0.00008 1.87876 A21 1.93253 -0.00003 -0.00017 0.00012 -0.00005 1.93248 A22 1.90021 -0.00001 -0.00022 0.00001 -0.00021 1.90000 A23 1.87522 0.00002 0.00032 -0.00002 0.00030 1.87552 A24 1.89842 -0.00000 -0.00013 -0.00015 -0.00028 1.89814 A25 1.95685 0.00002 0.00036 -0.00002 0.00034 1.95718 A26 1.89965 -0.00001 -0.00018 0.00007 -0.00011 1.89954 A27 2.14003 0.00004 0.00027 -0.00012 0.00015 2.14018 A28 2.11324 -0.00001 -0.00009 0.00005 -0.00005 2.11319 A29 2.02987 -0.00003 -0.00017 0.00007 -0.00010 2.02977 A30 1.92643 0.00004 0.00020 -0.00008 0.00012 1.92654 A31 1.93240 0.00000 0.00005 0.00002 0.00007 1.93247 A32 1.92714 -0.00002 -0.00017 0.00006 -0.00011 1.92704 A33 1.89498 -0.00002 0.00002 -0.00003 -0.00001 1.89497 A34 1.89185 -0.00001 -0.00005 0.00001 -0.00005 1.89181 A35 1.88997 0.00000 -0.00005 0.00002 -0.00003 1.88995 A36 1.98693 -0.00001 -0.00005 0.00000 -0.00005 1.98688 A37 2.11234 -0.00006 -0.00004 -0.00009 -0.00013 2.11221 A38 2.18391 0.00007 0.00009 0.00008 0.00018 2.18409 A39 2.07755 -0.00001 0.00004 -0.00011 -0.00007 2.07748 A40 2.04549 -0.00003 -0.00021 0.00012 -0.00008 2.04541 A41 2.16008 0.00004 0.00017 -0.00001 0.00015 2.16023 A42 2.13358 -0.00000 0.00007 -0.00007 -0.00001 2.13358 A43 2.05730 0.00003 -0.00001 0.00004 0.00003 2.05733 A44 2.09229 -0.00003 -0.00005 0.00003 -0.00002 2.09227 A45 2.00127 0.00000 0.00003 -0.00004 -0.00001 2.00127 A46 2.08212 -0.00000 0.00023 -0.00020 0.00004 2.08216 A47 2.19978 0.00000 -0.00026 0.00024 -0.00003 2.19976 A48 2.04553 -0.00002 -0.00003 -0.00002 -0.00005 2.04547 A49 2.11286 -0.00000 0.00003 -0.00002 0.00002 2.11287 A50 2.12480 0.00002 -0.00000 0.00004 0.00004 2.12484 A51 2.06611 0.00001 -0.00000 0.00005 0.00005 2.06615 A52 2.12208 -0.00001 0.00001 -0.00001 0.00000 2.12208 A53 2.09500 0.00000 -0.00001 -0.00004 -0.00005 2.09495 A54 1.93105 0.00003 0.00001 0.00002 0.00003 1.93108 A55 2.13667 -0.00003 -0.00031 0.00007 -0.00025 2.13642 A56 2.21542 0.00001 0.00029 -0.00009 0.00021 2.21564 A57 1.92767 0.00005 0.00011 0.00003 0.00014 1.92781 A58 2.10428 -0.00004 -0.00016 0.00001 -0.00016 2.10412 A59 2.25118 -0.00001 0.00005 -0.00003 0.00001 2.25120 A60 2.06791 0.00002 0.00006 0.00002 0.00008 2.06800 A61 2.08407 -0.00002 -0.00004 -0.00000 -0.00004 2.08403 A62 2.13120 0.00000 -0.00002 -0.00002 -0.00004 2.13116 A63 2.12110 0.00002 -0.00025 0.00025 -0.00000 2.12109 A64 2.09233 -0.00003 0.00013 -0.00019 -0.00006 2.09227 A65 2.06976 0.00001 0.00012 -0.00006 0.00006 2.06982 A66 2.01519 0.00007 0.00021 -0.00015 0.00006 2.01525 A67 2.11551 -0.00003 -0.00018 0.00013 -0.00004 2.11546 A68 2.15246 -0.00003 -0.00003 0.00002 -0.00002 2.15244 A69 2.11167 -0.00001 -0.00006 0.00001 -0.00004 2.11163 A70 2.09762 0.00001 0.00012 -0.00009 0.00003 2.09766 A71 2.07389 0.00000 -0.00007 0.00008 0.00001 2.07390 A72 2.11119 0.00003 0.00004 0.00001 0.00005 2.11124 A73 2.07355 -0.00000 0.00017 -0.00016 0.00001 2.07356 A74 2.09844 -0.00003 -0.00020 0.00015 -0.00006 2.09838 A75 2.09266 -0.00002 -0.00022 0.00011 -0.00010 2.09256 A76 2.09986 0.00000 -0.00008 0.00008 -0.00000 2.09985 A77 2.09067 0.00002 0.00030 -0.00019 0.00011 2.09077 A78 2.09283 -0.00004 -0.00028 0.00012 -0.00015 2.09267 A79 2.10055 0.00002 0.00002 0.00004 0.00005 2.10060 A80 2.08981 0.00003 0.00026 -0.00016 0.00010 2.08991 A81 2.08826 0.00004 0.00039 -0.00020 0.00019 2.08845 A82 2.09717 0.00001 -0.00023 0.00014 -0.00009 2.09708 A83 2.09776 -0.00005 -0.00016 0.00007 -0.00010 2.09766 A84 3.14353 -0.00012 0.00201 -0.00255 -0.00054 3.14298 A85 3.14200 0.00001 0.00013 -0.00048 -0.00036 3.14164 D1 0.00790 0.00001 0.00017 -0.00012 0.00005 0.00795 D2 -3.13032 0.00001 -0.00026 0.00038 0.00012 -3.13020 D3 -0.00654 -0.00001 -0.00012 0.00018 0.00005 -0.00648 D4 -3.13812 -0.00000 0.00043 0.00019 0.00062 -3.13750 D5 -2.88519 0.00003 0.00046 0.00078 0.00124 -2.88395 D6 -0.80988 0.00003 -0.00003 0.00111 0.00108 -0.80880 D7 1.31277 0.00003 0.00046 0.00089 0.00136 1.31413 D8 3.00667 0.00000 0.00001 -0.00037 -0.00036 3.00631 D9 0.01553 -0.00000 0.00011 -0.00020 -0.00008 0.01545 D10 -1.03356 0.00001 -0.00134 0.00020 -0.00114 -1.03470 D11 1.05274 -0.00002 -0.00174 0.00009 -0.00165 1.05109 D12 3.10736 -0.00002 -0.00189 0.00017 -0.00172 3.10564 D13 1.92290 0.00000 -0.00147 -0.00004 -0.00151 1.92139 D14 -2.27399 -0.00002 -0.00186 -0.00015 -0.00201 -2.27601 D15 -0.21937 -0.00002 -0.00202 -0.00007 -0.00209 -0.22146 D16 -0.02216 -0.00000 -0.00016 0.00018 0.00003 -0.02213 D17 3.12841 0.00002 0.00011 0.00026 0.00038 3.12878 D18 -2.99349 0.00001 -0.00002 0.00040 0.00038 -2.99311 D19 0.15707 0.00003 0.00025 0.00048 0.00073 0.15780 D20 -0.00684 -0.00001 -0.00016 0.00002 -0.00014 -0.00698 D21 3.13122 -0.00001 0.00029 -0.00050 -0.00021 3.13101 D22 0.00164 0.00000 0.00007 0.00012 0.00019 0.00183 D23 3.13963 0.00001 0.00015 0.00002 0.00017 3.13980 D24 -0.00449 0.00001 -0.00004 0.00016 0.00012 -0.00437 D25 3.12869 0.00000 0.00005 -0.00005 0.00000 3.12869 D26 0.01786 0.00000 0.00012 -0.00008 0.00004 0.01790 D27 -3.13321 -0.00002 -0.00017 -0.00016 -0.00033 -3.13354 D28 -0.00814 -0.00001 -0.00005 -0.00005 -0.00010 -0.00825 D29 -3.14113 -0.00000 -0.00014 0.00015 0.00002 -3.14111 D30 -0.95328 -0.00000 0.00000 0.00021 0.00021 -0.95307 D31 1.21621 -0.00001 -0.00007 0.00016 0.00009 1.21630 D32 -3.02138 -0.00000 -0.00014 0.00026 0.00012 -3.02126 D33 -3.01262 0.00001 0.00035 -0.00003 0.00032 -3.01230 D34 -0.84313 -0.00000 0.00028 -0.00008 0.00020 -0.84293 D35 1.20246 0.00001 0.00021 0.00003 0.00023 1.20269 D36 1.14336 -0.00001 -0.00003 0.00014 0.00011 1.14347 D37 -2.97033 -0.00002 -0.00010 0.00010 -0.00001 -2.97034 D38 -0.92474 -0.00001 -0.00017 0.00020 0.00002 -0.92472 D39 1.28167 -0.00001 0.00051 -0.00031 0.00019 1.28186 D40 -0.80569 0.00002 0.00096 -0.00030 0.00066 -0.80504 D41 -2.90743 0.00001 0.00104 -0.00027 0.00077 -2.90666 D42 -2.96316 -0.00003 0.00018 -0.00010 0.00007 -2.96309 D43 1.23266 -0.00001 0.00063 -0.00009 0.00054 1.23319 D44 -0.86908 -0.00001 0.00071 -0.00006 0.00065 -0.86843 D45 -0.84377 -0.00001 0.00030 -0.00021 0.00009 -0.84368 D46 -2.93113 0.00002 0.00075 -0.00019 0.00055 -2.93058 D47 1.25032 0.00001 0.00083 -0.00017 0.00066 1.25098 D48 -3.05456 -0.00000 0.00005 -0.00006 -0.00002 -3.05457 D49 0.07620 -0.00000 0.00047 -0.00012 0.00035 0.07655 D50 1.17419 0.00002 0.00011 -0.00002 0.00009 1.17428 D51 -1.97824 0.00002 0.00053 -0.00008 0.00045 -1.97778 D52 -0.94967 -0.00001 0.00020 -0.00011 0.00009 -0.94958 D53 2.18109 -0.00001 0.00063 -0.00017 0.00046 2.18154 D54 1.11425 0.00000 0.00053 0.00012 0.00065 1.11490 D55 -0.98451 -0.00000 0.00034 0.00020 0.00055 -0.98396 D56 -3.07748 0.00001 0.00049 0.00012 0.00060 -3.07687 D57 -1.07110 0.00001 0.00055 0.00017 0.00071 -1.07039 D58 3.11332 -0.00000 0.00036 0.00024 0.00061 3.11393 D59 1.02036 0.00001 0.00050 0.00016 0.00066 1.02102 D60 -3.13528 0.00001 0.00045 0.00020 0.00065 -3.13464 D61 1.04914 0.00000 0.00027 0.00027 0.00054 1.04968 D62 -1.04382 0.00001 0.00041 0.00019 0.00060 -1.04323 D63 1.77218 0.00003 0.00018 0.00121 0.00139 1.77358 D64 -1.36563 0.00003 -0.00031 0.00177 0.00146 -1.36417 D65 -2.33684 0.00002 0.00034 0.00105 0.00139 -2.33546 D66 0.80853 0.00002 -0.00014 0.00160 0.00146 0.80999 D67 -0.25596 0.00002 0.00046 0.00100 0.00146 -0.25450 D68 2.88942 0.00002 -0.00002 0.00155 0.00153 2.89095 D69 -0.00100 0.00001 0.00080 -0.00009 0.00071 -0.00029 D70 3.12763 0.00001 0.00057 0.00001 0.00058 3.12821 D71 -3.13224 0.00001 0.00039 -0.00003 0.00036 -3.13188 D72 -0.00361 0.00001 0.00016 0.00007 0.00023 -0.00338 D73 -3.13050 -0.00000 -0.00056 0.00006 -0.00049 -3.13100 D74 0.01717 -0.00000 -0.00070 0.00015 -0.00055 0.01663 D75 0.00091 -0.00000 -0.00015 0.00001 -0.00015 0.00076 D76 -3.13460 -0.00000 -0.00030 0.00009 -0.00020 -3.13480 D77 3.13283 -0.00001 -0.00022 0.00001 -0.00021 3.13262 D78 -0.00690 -0.00001 -0.00016 0.00005 -0.00012 -0.00701 D79 0.00398 -0.00000 0.00001 -0.00009 -0.00008 0.00390 D80 -3.13575 -0.00000 0.00006 -0.00005 0.00001 -3.13574 D81 0.00119 -0.00000 -0.00002 -0.00005 -0.00007 0.00112 D82 -3.14048 0.00000 0.00017 -0.00004 0.00013 -3.14035 D83 3.13658 -0.00000 0.00013 -0.00014 -0.00001 3.13657 D84 -0.00509 0.00000 0.00032 -0.00013 0.00019 -0.00491 D85 0.00432 0.00000 0.00006 -0.00021 -0.00015 0.00417 D86 3.13483 -0.00000 -0.00055 -0.00022 -0.00077 3.13406 D87 -3.13338 -0.00000 -0.00003 -0.00009 -0.00013 -3.13351 D88 -0.00287 -0.00001 -0.00064 -0.00011 -0.00075 -0.00362 D89 -3.13686 -0.00002 -0.00366 -0.00069 -0.00435 -3.14121 D90 0.00435 -0.00002 -0.00368 -0.00060 -0.00428 0.00007 D91 0.00067 -0.00001 -0.00356 -0.00081 -0.00437 -0.00370 D92 -3.14130 -0.00001 -0.00358 -0.00072 -0.00430 3.13759 D93 3.14137 -0.00000 -0.00014 0.00004 -0.00010 3.14127 D94 -0.00164 -0.00000 -0.00020 0.00004 -0.00016 -0.00180 D95 -0.00210 -0.00001 -0.00019 0.00000 -0.00019 -0.00229 D96 3.13807 -0.00001 -0.00025 -0.00000 -0.00025 3.13783 D97 3.13934 0.00001 0.00015 0.00002 0.00017 3.13951 D98 -0.00082 0.00001 0.00020 0.00003 0.00023 -0.00059 D99 -0.00217 -0.00000 -0.00004 0.00002 -0.00003 -0.00220 D100 3.14086 0.00000 0.00001 0.00002 0.00003 3.14089 D101 3.14044 -0.00000 -0.00023 0.00000 -0.00023 3.14022 D102 -0.00068 -0.00000 -0.00062 -0.00004 -0.00066 -0.00134 D103 -0.00077 -0.00000 -0.00021 -0.00009 -0.00029 -0.00107 D104 3.14129 -0.00001 -0.00060 -0.00013 -0.00073 3.14056 D105 -3.14007 0.00000 0.00023 -0.00002 0.00021 -3.13986 D106 0.00163 0.00000 0.00009 0.00005 0.00014 0.00176 D107 0.00115 0.00000 0.00021 0.00007 0.00027 0.00143 D108 -3.14034 0.00000 0.00007 0.00013 0.00020 -3.14014 D109 -0.00013 0.00000 0.00007 0.00003 0.00010 -0.00003 D110 -3.14120 -0.00000 -0.00009 -0.00000 -0.00009 -3.14129 D111 3.14099 0.00000 0.00046 0.00007 0.00053 3.14152 D112 -0.00007 0.00000 0.00030 0.00004 0.00034 0.00026 D113 -0.00062 -0.00000 -0.00006 0.00000 -0.00006 -0.00068 D114 3.14093 0.00000 -0.00009 0.00002 -0.00007 3.14086 D115 3.14087 0.00000 0.00008 -0.00007 0.00001 3.14088 D116 -0.00077 0.00000 0.00005 -0.00005 0.00000 -0.00077 D117 0.00068 0.00000 0.00008 0.00004 0.00011 0.00080 D118 -3.14068 0.00000 0.00004 0.00001 0.00005 -3.14063 D119 -3.14143 0.00000 0.00023 0.00007 0.00031 -3.14113 D120 0.00039 0.00000 0.00020 0.00005 0.00025 0.00063 D121 -0.00031 -0.00000 -0.00008 -0.00005 -0.00013 -0.00044 D122 3.14106 -0.00000 -0.00004 -0.00003 -0.00007 3.14098 D123 3.14133 -0.00000 -0.00005 -0.00007 -0.00012 3.14120 D124 -0.00049 -0.00000 -0.00001 -0.00005 -0.00006 -0.00055 Item Value Threshold Converged? Maximum Force 0.000119 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.015716 0.000006 NO RMS Displacement 0.002389 0.000004 NO Predicted change in Energy=-5.504879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762703 -1.439180 2.593594 2 9 0 -3.564358 -1.048709 1.716680 3 9 0 -6.943494 -1.000857 -1.531528 4 8 0 -0.807310 0.404909 -1.190124 5 7 0 -2.265032 1.997445 0.870651 6 7 0 1.602679 -1.022078 0.197136 7 7 0 -2.041631 2.791764 -0.211783 8 7 0 -3.947627 3.409362 0.853523 9 7 0 8.797974 0.571495 -1.741957 10 6 0 -1.524597 -0.142093 -0.103347 11 6 0 -0.840679 -1.496303 0.252802 12 6 0 -1.433493 0.832103 1.093640 13 6 0 -2.985371 -0.385994 -0.485811 14 6 0 -0.756620 -2.405552 -0.968448 15 6 0 0.518623 -1.302333 0.860523 16 6 0 -3.939791 -0.825914 0.431878 17 6 0 -3.436277 -0.163360 -1.788740 18 6 0 2.692113 -0.890624 1.030525 19 6 0 -5.271080 -1.039654 0.115361 20 6 0 -4.761641 -0.365327 -2.160189 21 6 0 -3.407133 2.371486 1.475942 22 6 0 2.419614 -1.080491 2.366565 23 6 0 -5.657324 -0.801358 -1.195721 24 6 0 4.000964 -0.577129 0.454585 25 6 0 -3.080096 3.618231 -0.166973 26 6 0 5.142542 -0.433175 1.260199 27 6 0 4.133358 -0.414139 -0.933764 28 6 0 6.374296 -0.138400 0.703856 29 6 0 5.360765 -0.119418 -1.502594 30 6 0 6.494420 0.021042 -0.686851 31 6 0 7.759310 0.323227 -1.265231 32 1 0 -1.478827 -1.966583 1.009493 33 1 0 -0.394619 1.155243 1.205788 34 1 0 -1.761045 0.369873 2.025615 35 1 0 -0.118987 -1.957996 -1.732226 36 1 0 -1.748596 -2.571106 -1.396338 37 1 0 -0.335985 -3.375127 -0.693206 38 1 0 -1.072232 1.339540 -1.260471 39 1 0 -2.714013 0.173021 -2.524875 40 1 0 -5.976243 -1.376810 0.864659 41 1 0 -5.099757 -0.190283 -3.174784 42 1 0 -3.788734 1.869569 2.354481 43 1 0 3.093457 -1.039052 3.210469 44 1 0 -3.202931 4.403587 -0.899594 45 1 0 5.069562 -0.552748 2.336608 46 1 0 3.253945 -0.523167 -1.558914 47 1 0 7.248888 -0.029897 1.336345 48 1 0 5.451906 0.003779 -2.576669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432257 0.000000 3 F 8.751813 4.687399 0.000000 4 O 4.492453 4.261904 6.304403 0.000000 5 N 4.893477 3.418050 6.053783 2.984614 0.000000 6 N 2.573431 5.385907 8.719277 3.125512 4.952810 7 N 5.799597 4.559265 6.336715 2.859682 1.361071 8 N 6.980217 4.557009 5.840695 4.802585 2.196572 9 N 9.349085 12.938875 15.821201 9.622565 11.456403 10 C 3.766653 2.880118 5.669358 1.412372 2.464658 11 C 2.837852 3.124373 6.377590 2.386997 3.823192 12 C 3.497409 2.909676 6.372704 2.406279 1.448863 13 C 4.963869 2.371789 4.139845 2.421887 2.835429 14 C 3.991286 4.115135 6.369273 2.819645 5.004396 15 C 1.755516 4.179481 7.841938 2.979585 4.317103 16 C 5.211772 1.356947 3.592743 3.736074 3.311902 17 C 6.201936 3.617764 3.614987 2.755493 3.621223 18 C 2.542975 6.295969 9.971017 4.342309 5.739320 19 C 6.535121 2.340343 2.347492 4.869938 4.339442 20 C 7.366817 4.114682 2.357880 4.143793 4.582765 21 C 5.758287 3.432260 5.737893 4.211225 1.345615 22 C 1.710425 6.019242 10.142448 5.026876 5.801496 23 C 7.482145 3.594965 1.344172 4.997775 4.859098 24 C 3.975529 7.684359 11.131278 5.175806 6.787065 25 C 6.925695 5.055985 6.174450 4.066674 2.089962 26 C 4.687534 8.740558 12.417257 6.489006 7.805883 27 C 4.985407 8.165927 11.108475 5.014654 7.071849 28 C 6.062435 10.031516 13.531604 7.447000 8.900992 29 C 6.297833 9.533369 12.335824 6.198201 8.262335 30 C 6.763590 10.397132 13.503159 7.329113 9.113725 31 C 8.182244 11.789803 14.764707 8.567338 10.385202 32 H 2.794993 2.385801 6.103442 3.303517 4.043626 33 H 3.161714 3.894311 7.418182 2.544348 2.078477 34 H 3.156672 2.315114 6.433502 3.354373 2.058382 35 H 4.445140 4.959067 6.894222 2.520116 5.198653 36 H 4.848447 3.912233 5.428713 3.128132 5.126169 37 H 3.969643 4.652114 7.071005 3.841581 5.918734 38 H 5.093339 4.558273 6.326345 0.973996 2.529287 39 H 6.394175 4.495165 4.500360 2.338985 3.880684 40 H 6.957478 2.578911 2.611250 5.840764 5.015847 41 H 8.318796 5.198150 2.599363 4.766364 5.402533 42 H 5.632103 2.995577 5.770002 4.857813 2.130674 43 H 2.443982 6.823342 11.100828 6.055264 6.588510 44 H 7.878233 6.058305 6.602967 4.670422 3.130965 45 H 4.404638 8.670344 12.628412 6.920446 7.902455 46 H 4.928356 7.582544 10.208658 4.182239 6.535701 47 H 6.755542 10.867793 14.511760 8.454255 9.738669 48 H 7.127578 10.041593 12.479886 6.423488 8.683885 6 7 8 9 10 6 N 0.000000 7 N 5.290898 0.000000 8 N 7.132629 2.269167 0.000000 9 N 7.620488 11.169963 13.313164 0.000000 10 C 3.262594 2.981040 4.404487 10.476150 0.000000 11 C 2.489575 4.477236 5.837768 10.057757 1.558355 12 C 3.668794 2.431920 3.608433 10.620332 1.546007 13 C 4.682010 3.326241 4.138173 11.888730 1.529584 14 C 2.973025 5.407023 6.878614 10.037499 2.541935 15 C 1.301462 4.946350 6.492111 8.878727 2.539675 16 C 5.550906 4.135807 4.256220 12.997268 2.566562 17 C 5.483810 3.628304 4.472961 12.256391 2.548631 18 C 1.377927 6.124675 7.912481 6.863380 4.430193 19 C 6.874268 5.021566 4.700016 14.282287 3.858702 20 C 6.818568 4.600213 4.898301 13.598372 3.841729 21 C 6.184646 2.211254 1.325415 12.749882 3.515136 22 C 2.318883 6.445537 7.936614 7.764824 4.747405 23 C 7.395702 5.191521 4.985241 14.530614 4.325199 24 C 2.452760 6.950284 8.901200 5.399577 5.570671 25 C 6.602532 1.327955 1.355599 12.363322 4.069848 26 C 3.742665 8.011199 9.877330 4.835751 6.811367 27 C 2.837756 6.994967 9.116791 4.835628 5.725038 28 C 4.879138 8.958354 10.915636 3.515703 7.940032 29 C 4.222214 8.058328 10.229845 3.514123 7.026138 30 C 5.079239 8.987034 11.085568 2.592799 8.041873 31 C 6.469349 10.161785 12.290879 1.169499 9.367893 32 H 3.323807 4.944707 5.917777 10.937320 2.137585 33 H 3.122067 2.720359 4.222441 9.671284 2.161889 34 H 4.073758 3.309114 3.923447 11.212856 2.202385 35 H 2.750002 5.344954 7.081887 9.268798 2.815402 36 H 4.021156 5.499947 6.757486 11.010247 2.760816 37 H 3.176156 6.416506 7.840002 10.005244 3.494745 38 H 3.854479 2.036771 4.125655 9.911746 1.933599 39 H 5.241319 3.558133 4.838314 11.545457 2.716211 40 H 7.616526 5.832401 5.198351 15.128378 4.720033 41 H 7.548799 5.198472 5.523776 13.992148 4.713577 42 H 6.487148 3.238599 2.156174 13.300038 3.900516 43 H 3.361976 7.263339 8.655660 7.724111 5.754332 44 H 7.330386 2.102303 2.148598 12.626015 4.910604 45 H 4.100841 8.261303 9.960299 5.639119 7.043079 46 H 2.461566 6.391139 8.552618 5.654029 5.009826 47 H 5.844818 9.832204 11.722780 3.498182 8.891532 48 H 4.854166 8.337785 10.569552 3.495027 7.403390 11 12 13 14 15 11 C 0.000000 12 C 2.545567 0.000000 13 C 2.525478 2.527202 0.000000 14 C 1.524878 3.897791 3.046126 0.000000 15 C 1.501549 2.901882 3.863970 2.487664 0.000000 16 C 3.175844 3.077089 1.395206 3.819522 4.504239 17 C 3.561146 3.648315 1.396605 3.588992 4.894598 18 C 3.667740 4.471286 5.898114 4.264347 2.218663 19 C 4.455993 4.380362 2.452171 4.839491 5.843366 20 C 4.740841 4.806018 2.441127 4.650049 6.154987 21 C 4.800266 2.532017 3.410286 5.985012 5.411770 22 C 3.907736 4.486066 6.150791 4.792344 2.435393 23 C 5.077523 5.074457 2.795682 5.161589 6.528510 24 C 4.932252 5.650456 7.051933 5.291764 3.580141 25 C 5.599076 3.473177 4.018015 6.505910 6.182110 26 C 6.159872 6.698724 8.313467 6.607363 4.721843 27 C 5.226859 6.054199 7.132864 5.280039 4.132150 28 C 7.355489 7.877524 9.438219 7.667239 5.972286 29 C 6.590533 7.335378 8.412068 6.552413 5.516335 30 C 7.549103 8.165769 9.490655 7.651486 6.313149 31 C 8.920478 9.504255 10.796234 8.947367 7.719380 32 H 1.095892 2.800317 2.646482 2.150938 2.110267 33 H 2.852691 1.093735 3.456720 4.187793 2.644409 34 H 2.733597 1.090653 2.894403 4.204316 3.057875 35 H 2.162022 4.183073 3.498700 1.090981 2.749326 36 H 2.167759 4.228606 2.670840 1.092939 3.441437 37 H 2.163245 4.700865 3.999647 1.092139 2.727803 38 H 3.222673 2.435127 2.690291 3.769696 3.742851 39 H 3.743195 3.894583 2.131647 3.592059 4.907904 40 H 5.173264 5.056511 3.427944 5.626994 6.495294 41 H 5.620834 5.718934 3.426296 5.351464 7.006179 42 H 4.943397 2.865870 3.714864 6.205823 5.553935 43 H 4.943106 5.336240 7.144306 5.844122 3.495902 44 H 6.458867 4.456389 4.812342 7.235576 7.036015 45 H 6.337467 6.764060 8.536733 6.949869 4.842701 46 H 4.582058 5.553817 6.332411 4.469525 3.734002 47 H 8.292497 8.728442 10.401304 8.662792 6.866001 48 H 7.060650 7.846401 8.701221 6.851061 6.152845 16 17 18 19 20 16 C 0.000000 17 C 2.371423 0.000000 18 C 6.659183 6.784860 0.000000 19 C 1.384990 2.785676 8.016993 0.000000 20 C 2.757968 1.391170 8.124964 2.427421 0.000000 21 C 3.405460 4.133333 6.931130 4.118416 4.748292 22 C 6.652056 7.238725 1.376702 8.013511 8.519001 23 C 2.366348 2.385741 8.641599 1.387410 1.386567 24 C 7.944684 7.779221 1.463926 9.289769 9.146865 25 C 4.565974 4.130064 7.421736 5.155193 4.761222 26 C 9.128479 9.108511 2.503320 10.493902 10.478382 27 C 8.198187 7.621893 2.482470 9.483427 8.979282 28 C 10.340553 10.122303 3.772404 11.695015 11.500580 29 C 9.525841 8.801804 3.759409 10.793551 10.146723 30 C 10.528136 9.993344 4.270604 11.840423 11.358649 31 C 11.877275 11.218378 5.693893 13.174010 12.571765 32 H 2.773285 3.861778 4.307536 4.004978 4.836090 33 H 4.134267 4.467392 3.707318 5.457698 5.719511 34 H 2.952429 4.200005 4.733886 4.237473 5.202408 35 H 4.534700 3.772046 4.083425 5.549865 4.926864 36 H 3.345057 2.966393 5.332315 4.127769 3.811478 37 H 4.555406 4.596461 4.279414 5.519364 5.549537 38 H 3.971917 2.850699 4.938886 5.018346 4.162667 39 H 3.353027 1.084765 6.557317 3.870403 2.148394 40 H 2.153584 3.868386 8.683564 1.082763 3.412925 41 H 3.841556 2.165411 8.881910 3.402328 1.083681 42 H 3.314340 4.628532 7.167489 3.959114 5.130648 43 H 7.565221 8.270209 2.221545 8.918810 9.539414 44 H 5.446417 4.658545 8.155095 5.910689 5.173124 45 H 9.212549 9.461470 2.733547 10.587724 10.812440 46 H 7.470257 6.703832 2.675047 8.703218 8.039656 47 H 11.253366 11.133586 4.647427 12.619826 12.513635 48 H 9.896652 8.924605 4.629067 11.104873 10.228697 21 22 23 24 25 21 C 0.000000 22 C 6.830838 0.000000 23 C 4.718907 8.832029 0.000000 24 C 8.038496 2.531741 9.800833 0.000000 25 C 2.088180 7.664438 5.218543 8.254017 0.000000 26 C 9.000534 3.009551 11.081706 1.404613 9.276987 27 C 8.391984 3.777978 9.801838 1.404139 8.299512 28 C 10.127784 4.392226 12.198680 2.426381 10.210590 29 C 9.589177 4.954233 11.043437 2.426748 9.327488 30 C 10.403991 5.209680 12.190168 2.806778 10.241162 31 C 11.678992 6.608534 13.463863 4.230079 11.382264 32 H 4.770197 4.221924 4.866268 5.680372 5.927755 33 H 3.259980 3.777012 6.106685 4.783991 3.893914 34 H 2.649189 4.438211 5.189391 6.046958 4.135114 35 H 6.312580 4.900469 5.683206 4.864456 6.504806 36 H 5.952307 5.809935 4.295394 6.360763 6.449196 37 H 6.867367 4.713903 5.932408 5.287282 7.530878 38 H 3.742276 5.586138 5.060702 5.687914 3.227954 39 H 4.617381 7.200805 3.373299 7.384499 4.190846 40 H 4.585162 8.534280 2.162873 10.017600 5.865353 41 H 5.572870 9.382960 2.144990 9.805360 5.256494 42 H 1.081375 6.873615 4.819691 8.383039 3.149241 43 H 7.543078 1.080720 9.800366 2.937999 8.438611 44 H 3.132779 8.506229 5.762221 8.862136 1.081021 45 H 9.008122 2.702154 11.296250 2.164372 9.491149 46 H 7.871425 4.051679 8.923005 2.148285 7.694722 47 H 10.924145 5.048465 13.174856 3.409688 11.056976 48 H 10.025581 5.899660 11.223647 3.410452 9.574234 26 27 28 29 30 26 C 0.000000 27 C 2.415014 0.000000 28 C 1.383340 2.789200 0.000000 29 C 2.789103 1.384542 2.428174 0.000000 30 C 2.413482 2.413496 1.404962 1.403688 0.000000 31 C 3.714488 3.714984 2.451258 2.450570 1.423301 32 H 6.801229 6.138644 8.068904 7.516822 8.390525 33 H 5.760745 5.248164 6.909679 6.487260 7.233765 34 H 6.992157 6.642032 8.257673 7.962904 8.696658 35 H 6.242065 4.593851 7.169948 5.784529 6.981873 36 H 7.688675 6.282027 8.735574 7.520976 8.670059 37 H 6.518062 5.366595 7.579978 6.611181 7.628135 38 H 6.936838 5.502754 7.841791 6.600806 7.702059 39 H 8.741837 7.054281 9.649821 8.144483 9.391308 40 H 11.165763 10.313345 12.413514 11.649578 12.644311 41 H 11.163904 9.503825 12.111995 10.593571 11.859992 42 H 9.288044 8.876228 10.490171 10.126521 10.881637 43 H 2.892989 4.318168 4.225895 5.310308 5.280099 44 H 9.884630 8.776833 10.720261 9.703509 10.643806 45 H 1.085485 3.404559 2.130702 3.874538 3.391277 46 H 3.394451 1.084466 3.873599 2.145897 3.399608 47 H 2.145956 3.873960 1.084770 3.410659 2.159893 48 H 3.874041 2.147641 3.410698 1.084952 2.158366 31 32 33 34 35 31 C 0.000000 32 H 9.785744 0.000000 33 H 8.560651 3.310564 0.000000 34 H 10.073183 2.563430 1.776526 0.000000 35 H 8.215207 3.060436 4.289541 4.715581 0.000000 36 H 9.939549 2.495245 4.742361 4.512126 1.773232 37 H 8.918455 2.487825 4.912624 4.842294 1.770568 38 H 8.889829 4.030944 2.564285 3.494722 3.464820 39 H 10.549870 4.312232 4.501354 4.653371 3.450172 40 H 14.003284 4.538233 6.138582 4.708143 6.433431 41 H 13.010214 5.811587 6.567965 6.205233 5.478490 42 H 12.200443 4.675545 3.653734 2.543376 6.694660 43 H 6.607410 5.158526 4.582614 5.191834 5.966111 44 H 11.702725 6.869950 4.782362 5.187171 7.118549 45 H 4.579882 6.829463 5.835518 6.899648 6.741749 46 H 4.593577 5.574881 4.875721 6.228684 3.669529 47 H 2.674588 8.945982 7.735943 9.045099 8.210924 48 H 2.673206 8.048475 7.057953 8.563977 5.966279 36 37 38 39 40 36 H 0.000000 37 H 1.770964 0.000000 38 H 3.971030 4.805407 0.000000 39 H 3.120233 4.647513 2.378009 0.000000 40 H 4.940794 6.183262 5.995336 4.953086 0.000000 41 H 4.479002 6.244596 4.714436 2.499229 4.300368 42 H 6.160390 6.979736 4.552822 5.276497 4.188525 43 H 6.856773 5.697105 6.557436 8.251666 9.374239 44 H 7.142002 8.292791 3.749466 4.558319 6.649574 45 H 8.030937 6.809225 7.364874 9.205694 11.173877 46 H 5.407948 4.665911 4.719593 6.085579 9.581168 47 H 9.740638 8.534632 8.823824 10.686889 13.301908 48 H 7.737600 6.961618 6.788300 8.167836 12.014631 41 42 43 44 45 41 H 0.000000 42 H 6.044381 0.000000 43 H 10.422121 7.520461 0.000000 44 H 5.466085 4.165744 9.282211 0.000000 45 H 11.572461 9.183537 2.214750 10.172139 0.000000 46 H 8.515056 8.404712 4.799886 8.148550 4.297957 47 H 13.147815 11.246052 4.668870 11.571333 2.454254 48 H 10.570383 10.638930 6.335672 9.852771 4.959455 46 47 48 46 H 0.000000 47 H 4.958368 0.000000 48 H 2.478816 4.306037 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): 0.2935855 0.0604810 0.0594031 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 3101.5788099053 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000001 -0.000090 0.000077 Rot= 1.000000 -0.000131 0.000001 -0.000000 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2800 2580. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1350 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021690 A.U. after 8 cycles NFock= 8 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 0.000039043 -0.000028580 0.000037275 2 9 -0.000001482 0.000007575 -0.000008380 3 9 -0.000055153 -0.000007881 -0.000028222 4 8 -0.000042303 -0.000013871 -0.000010711 5 7 -0.000022057 0.000053798 0.000056839 6 7 -0.000005683 0.000031302 -0.000021470 7 7 0.000015506 0.000000583 -0.000015429 8 7 -0.000076391 0.000042398 0.000024752 9 7 0.000046889 -0.000007598 0.000014869 10 6 -0.000025768 -0.000010182 -0.000004726 11 6 -0.000006187 0.000009880 0.000050001 12 6 -0.000006794 -0.000045235 -0.000037388 13 6 0.000039637 -0.000011640 0.000036933 14 6 0.000003314 0.000027911 0.000035054 15 6 -0.000005503 -0.000001153 -0.000088068 16 6 0.000042375 0.000013942 -0.000017543 17 6 0.000007968 0.000007935 0.000000305 18 6 0.000069992 0.000003193 0.000010898 19 6 -0.000068995 -0.000012178 -0.000042445 20 6 0.000007370 0.000017217 -0.000019287 21 6 0.000005301 -0.000045128 -0.000054165 22 6 -0.000066065 -0.000006888 -0.000009831 23 6 0.000074588 0.000001799 0.000077424 24 6 -0.000039205 -0.000006227 -0.000018171 25 6 0.000061535 -0.000051213 0.000016867 26 6 -0.000020337 -0.000001006 0.000013985 27 6 -0.000004299 -0.000012287 0.000078358 28 6 0.000034593 0.000003621 -0.000026569 29 6 0.000024847 0.000010229 -0.000057841 30 6 0.000014117 -0.000015820 0.000067160 31 6 -0.000062657 0.000029129 -0.000046674 32 1 0.000018069 0.000008743 -0.000013299 33 1 0.000000519 0.000003163 -0.000007996 34 1 0.000005130 -0.000001451 0.000007371 35 1 -0.000000192 -0.000008746 -0.000015579 36 1 -0.000008407 0.000002939 -0.000017007 37 1 -0.000002060 -0.000008177 -0.000001470 38 1 0.000028103 0.000003557 0.000022593 39 1 -0.000015344 0.000002176 -0.000013410 40 1 0.000011960 0.000000827 0.000001607 41 1 0.000005262 0.000004754 0.000003879 42 1 0.000008895 0.000013343 0.000010916 43 1 -0.000008325 -0.000009367 -0.000001338 44 1 -0.000004060 -0.000001157 0.000012203 45 1 -0.000001246 0.000003196 -0.000005107 46 1 -0.000006099 0.000002682 -0.000009364 47 1 -0.000010278 -0.000002762 -0.000005977 48 1 -0.000000121 0.000002655 0.000018181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088068 RMS 0.000029239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068875 RMS 0.000015827 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=-5.50D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00360 0.00475 0.00602 0.00699 Eigenvalues --- 0.00982 0.01031 0.01290 0.01504 0.01595 Eigenvalues --- 0.01707 0.01760 0.01803 0.01905 0.01986 Eigenvalues --- 0.02038 0.02049 0.02117 0.02127 0.02145 Eigenvalues --- 0.02171 0.02171 0.02183 0.02191 0.02207 Eigenvalues --- 0.02213 0.02231 0.02241 0.02258 0.02262 Eigenvalues --- 0.02272 0.02338 0.02441 0.02458 0.02496 Eigenvalues --- 0.02739 0.02818 0.03920 0.04927 0.05085 Eigenvalues --- 0.05412 0.05636 0.05678 0.05777 0.05971 Eigenvalues --- 0.06719 0.07500 0.08515 0.09290 0.12795 Eigenvalues --- 0.15117 0.15936 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16021 0.16047 0.16132 0.16243 0.17037 Eigenvalues --- 0.17589 0.18932 0.19702 0.21994 0.22260 Eigenvalues --- 0.22480 0.22798 0.23233 0.23430 0.23925 Eigenvalues --- 0.24217 0.24477 0.24809 0.24880 0.25002 Eigenvalues --- 0.25032 0.25256 0.25547 0.26187 0.27174 Eigenvalues --- 0.27746 0.28231 0.28992 0.29300 0.30037 Eigenvalues --- 0.31262 0.32575 0.32971 0.33288 0.34331 Eigenvalues --- 0.34356 0.34525 0.34612 0.34858 0.35278 Eigenvalues --- 0.35341 0.35387 0.35392 0.35457 0.35529 Eigenvalues --- 0.35646 0.35775 0.35873 0.35958 0.36246 Eigenvalues --- 0.36794 0.39414 0.41436 0.42046 0.42258 Eigenvalues --- 0.42924 0.43160 0.44657 0.45139 0.46115 Eigenvalues --- 0.46728 0.46906 0.46988 0.47076 0.47526 Eigenvalues --- 0.47705 0.48233 0.48531 0.51329 0.51938 Eigenvalues --- 0.52874 0.53253 0.54824 0.57627 0.60322 Eigenvalues --- 0.61704 0.64777 1.22737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.44465365D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.03924 -0.24454 -1.03071 0.35527 -0.14737 RFO-DIIS coefs: -0.30583 0.11489 0.06744 0.15163 0.00000 Iteration 1 RMS(Cart)= 0.00415510 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31744 0.00003 0.00075 -0.00027 0.00048 3.31792 R2 3.23223 -0.00005 -0.00030 0.00008 -0.00022 3.23201 R3 2.56426 -0.00001 0.00015 -0.00005 0.00010 2.56436 R4 2.54012 0.00006 -0.00016 0.00011 -0.00005 2.54007 R5 2.66900 -0.00002 -0.00024 0.00009 -0.00015 2.66885 R6 1.84059 -0.00001 -0.00007 0.00003 -0.00004 1.84055 R7 2.57205 -0.00002 -0.00013 0.00006 -0.00008 2.57197 R8 2.73795 0.00002 -0.00029 0.00018 -0.00011 2.73785 R9 2.54284 -0.00001 0.00027 -0.00012 0.00014 2.54299 R10 2.45941 0.00002 0.00002 -0.00003 -0.00001 2.45940 R11 2.60391 0.00003 0.00030 -0.00013 0.00017 2.60407 R12 2.50947 -0.00002 -0.00002 -0.00001 -0.00003 2.50944 R13 2.50467 0.00002 0.00003 -0.00002 0.00001 2.50468 R14 2.56171 0.00003 0.00022 -0.00010 0.00012 2.56183 R15 2.21003 0.00003 0.00016 -0.00008 0.00008 2.21012 R16 2.94486 -0.00002 0.00054 -0.00034 0.00020 2.94506 R17 2.92153 -0.00003 -0.00000 -0.00003 -0.00003 2.92149 R18 2.89049 -0.00005 0.00029 -0.00035 -0.00007 2.89043 R19 2.88160 -0.00002 0.00003 -0.00007 -0.00004 2.88156 R20 2.83752 -0.00002 -0.00006 -0.00002 -0.00009 2.83743 R21 2.07093 -0.00002 -0.00028 0.00016 -0.00012 2.07082 R22 2.06686 0.00000 -0.00005 0.00003 -0.00001 2.06685 R23 2.06104 0.00000 -0.00021 0.00013 -0.00008 2.06095 R24 2.63656 -0.00002 -0.00012 -0.00003 -0.00015 2.63641 R25 2.63920 0.00001 0.00045 -0.00023 0.00022 2.63942 R26 2.06165 0.00000 0.00014 -0.00008 0.00006 2.06172 R27 2.06535 0.00001 -0.00012 0.00010 -0.00003 2.06533 R28 2.06384 0.00001 -0.00006 0.00006 -0.00000 2.06384 R29 2.61725 0.00003 -0.00008 0.00009 0.00001 2.61727 R30 2.62893 -0.00001 -0.00021 0.00009 -0.00012 2.62881 R31 2.04991 -0.00000 -0.00005 0.00003 -0.00002 2.04989 R32 2.60159 0.00000 -0.00010 0.00005 -0.00004 2.60154 R33 2.76642 -0.00003 -0.00005 -0.00003 -0.00009 2.76633 R34 2.62183 -0.00004 0.00006 -0.00009 -0.00003 2.62180 R35 2.04613 -0.00001 0.00002 -0.00003 -0.00000 2.04612 R36 2.62023 0.00002 0.00022 -0.00008 0.00014 2.62037 R37 2.04786 -0.00001 0.00006 -0.00005 0.00002 2.04788 R38 2.04350 -0.00000 -0.00012 0.00007 -0.00005 2.04345 R39 2.04226 -0.00001 -0.00003 -0.00000 -0.00003 2.04224 R40 2.65433 0.00000 0.00019 -0.00012 0.00008 2.65441 R41 2.65344 -0.00004 0.00027 -0.00023 0.00004 2.65348 R42 2.04283 -0.00001 -0.00008 0.00004 -0.00004 2.04280 R43 2.61413 0.00003 0.00002 0.00005 0.00007 2.61420 R44 2.05127 -0.00001 -0.00019 0.00011 -0.00008 2.05119 R45 2.61640 0.00003 -0.00015 0.00013 -0.00001 2.61639 R46 2.04934 0.00001 -0.00005 0.00006 0.00001 2.04935 R47 2.65499 -0.00002 0.00023 -0.00017 0.00005 2.65505 R48 2.04992 -0.00001 -0.00008 0.00002 -0.00006 2.04986 R49 2.65259 0.00000 0.00017 -0.00010 0.00007 2.65266 R50 2.05026 -0.00002 -0.00005 -0.00001 -0.00006 2.05021 R51 2.68965 0.00000 -0.00034 0.00023 -0.00012 2.68953 A1 1.55810 -0.00000 -0.00008 -0.00001 -0.00009 1.55801 A2 1.86406 0.00000 0.00007 0.00006 0.00013 1.86419 A3 2.09162 -0.00005 -0.00034 0.00005 -0.00029 2.09133 A4 1.91222 0.00001 0.00008 -0.00007 0.00001 1.91222 A5 2.26721 0.00004 0.00018 -0.00003 0.00015 2.26736 A6 1.95068 -0.00002 -0.00007 0.00004 -0.00003 1.95065 A7 1.78035 -0.00002 -0.00011 0.00004 -0.00006 1.78028 A8 1.78564 -0.00005 -0.00020 0.00003 -0.00018 1.78547 A9 1.86453 -0.00001 -0.00009 0.00007 -0.00001 1.86452 A10 1.89841 0.00001 -0.00020 0.00023 0.00003 1.89844 A11 1.93303 -0.00000 -0.00007 0.00005 -0.00002 1.93301 A12 1.92280 0.00000 -0.00035 0.00016 -0.00020 1.92260 A13 1.91528 0.00002 -0.00000 -0.00010 -0.00010 1.91518 A14 1.92874 -0.00001 0.00067 -0.00038 0.00029 1.92903 A15 1.93834 -0.00001 0.00030 -0.00019 0.00011 1.93845 A16 1.95793 -0.00000 -0.00008 0.00002 -0.00006 1.95787 A17 1.84955 0.00001 -0.00028 0.00017 -0.00011 1.84944 A18 1.92972 0.00001 -0.00027 0.00019 -0.00008 1.92964 A19 1.90627 -0.00001 0.00019 -0.00011 0.00008 1.90634 A20 1.87876 -0.00000 0.00015 -0.00008 0.00007 1.87883 A21 1.93248 -0.00002 -0.00023 0.00013 -0.00009 1.93238 A22 1.90000 -0.00000 -0.00041 0.00021 -0.00020 1.89979 A23 1.87552 0.00001 0.00060 -0.00030 0.00030 1.87581 A24 1.89814 0.00001 -0.00039 0.00012 -0.00027 1.89787 A25 1.95718 0.00000 0.00066 -0.00028 0.00037 1.95756 A26 1.89954 -0.00000 -0.00025 0.00014 -0.00012 1.89943 A27 2.14018 -0.00000 0.00041 -0.00028 0.00013 2.14031 A28 2.11319 0.00001 -0.00015 0.00013 -0.00002 2.11317 A29 2.02977 -0.00001 -0.00026 0.00015 -0.00011 2.02966 A30 1.92654 0.00002 0.00028 -0.00011 0.00016 1.92671 A31 1.93247 0.00000 0.00011 -0.00003 0.00008 1.93255 A32 1.92704 -0.00001 -0.00024 0.00012 -0.00012 1.92692 A33 1.89497 -0.00001 0.00001 -0.00004 -0.00004 1.89493 A34 1.89181 -0.00001 -0.00009 0.00004 -0.00005 1.89176 A35 1.88995 -0.00000 -0.00007 0.00003 -0.00004 1.88991 A36 1.98688 0.00000 -0.00010 0.00006 -0.00004 1.98684 A37 2.11221 -0.00006 -0.00015 -0.00008 -0.00023 2.11198 A38 2.18409 0.00006 0.00025 0.00002 0.00027 2.18436 A39 2.07748 -0.00001 -0.00002 -0.00009 -0.00011 2.07737 A40 2.04541 -0.00000 -0.00028 0.00020 -0.00008 2.04533 A41 2.16023 0.00001 0.00029 -0.00010 0.00019 2.16042 A42 2.13358 -0.00001 0.00005 -0.00008 -0.00002 2.13355 A43 2.05733 0.00002 0.00001 0.00005 0.00006 2.05739 A44 2.09227 -0.00002 -0.00006 0.00002 -0.00004 2.09223 A45 2.00127 -0.00001 0.00001 -0.00005 -0.00004 2.00123 A46 2.08216 -0.00001 0.00023 -0.00018 0.00005 2.08221 A47 2.19976 0.00002 -0.00025 0.00023 -0.00001 2.19974 A48 2.04547 -0.00001 -0.00008 -0.00001 -0.00009 2.04539 A49 2.11287 -0.00000 0.00005 -0.00004 0.00001 2.11288 A50 2.12484 0.00002 0.00003 0.00005 0.00008 2.12492 A51 2.06615 0.00000 0.00005 0.00001 0.00006 2.06622 A52 2.12208 -0.00001 0.00002 -0.00002 -0.00001 2.12207 A53 2.09495 0.00000 -0.00006 0.00001 -0.00006 2.09489 A54 1.93108 0.00001 0.00001 0.00005 0.00007 1.93115 A55 2.13642 -0.00000 -0.00049 0.00020 -0.00030 2.13613 A56 2.21564 -0.00001 0.00047 -0.00025 0.00023 2.21586 A57 1.92781 0.00003 0.00023 -0.00003 0.00019 1.92800 A58 2.10412 -0.00002 -0.00029 0.00007 -0.00022 2.10390 A59 2.25120 -0.00001 0.00005 -0.00003 0.00001 2.25121 A60 2.06800 0.00001 0.00014 -0.00003 0.00010 2.06810 A61 2.08403 -0.00002 -0.00007 0.00000 -0.00007 2.08396 A62 2.13116 0.00001 -0.00006 0.00003 -0.00003 2.13112 A63 2.12109 0.00002 -0.00022 0.00022 0.00000 2.12110 A64 2.09227 -0.00001 0.00005 -0.00010 -0.00004 2.09222 A65 2.06982 -0.00001 0.00017 -0.00013 0.00004 2.06987 A66 2.01525 0.00004 0.00021 -0.00005 0.00016 2.01541 A67 2.11546 -0.00001 -0.00018 0.00010 -0.00008 2.11538 A68 2.15244 -0.00003 -0.00003 -0.00005 -0.00008 2.15236 A69 2.11163 -0.00000 -0.00010 0.00006 -0.00004 2.11159 A70 2.09766 0.00000 0.00013 -0.00009 0.00004 2.09770 A71 2.07390 0.00000 -0.00003 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-2.88395 0.00002 0.00170 -0.00006 0.00164 -2.88231 D6 -0.80880 0.00003 0.00113 0.00028 0.00141 -0.80739 D7 1.31413 0.00001 0.00179 -0.00001 0.00178 1.31591 D8 3.00631 0.00000 -0.00035 -0.00022 -0.00056 3.00575 D9 0.01545 0.00000 0.00009 0.00011 0.00020 0.01564 D10 -1.03470 -0.00000 -0.00219 0.00031 -0.00188 -1.03658 D11 1.05109 -0.00001 -0.00306 0.00067 -0.00240 1.04869 D12 3.10564 -0.00000 -0.00325 0.00077 -0.00248 3.10316 D13 1.92139 -0.00001 -0.00275 -0.00010 -0.00284 1.91855 D14 -2.27601 -0.00001 -0.00362 0.00026 -0.00336 -2.27936 D15 -0.22146 -0.00001 -0.00381 0.00037 -0.00344 -0.22490 D16 -0.02213 -0.00001 -0.00021 0.00002 -0.00019 -0.02233 D17 3.12878 0.00001 0.00043 -0.00019 0.00024 3.12902 D18 -2.99311 0.00001 0.00034 0.00038 0.00072 -2.99239 D19 0.15780 0.00002 0.00098 0.00017 0.00115 0.15895 D20 -0.00698 -0.00000 -0.00032 0.00008 -0.00025 -0.00722 D21 3.13101 -0.00001 0.00001 -0.00041 -0.00040 3.13060 D22 0.00183 -0.00000 0.00023 -0.00004 0.00019 0.00202 D23 3.13980 0.00000 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-0.00051 0.00093 -2.90573 D42 -2.96309 -0.00002 -0.00002 0.00028 0.00026 -2.96283 D43 1.23319 -0.00000 0.00086 -0.00013 0.00073 1.23393 D44 -0.86843 -0.00001 0.00103 -0.00020 0.00082 -0.86761 D45 -0.84368 -0.00000 0.00019 0.00001 0.00019 -0.84349 D46 -2.93058 0.00001 0.00107 -0.00040 0.00067 -2.92991 D47 1.25098 0.00000 0.00123 -0.00048 0.00076 1.25174 D48 -3.05457 0.00000 0.00025 -0.00015 0.00010 -3.05448 D49 0.07655 -0.00000 0.00092 -0.00047 0.00045 0.07700 D50 1.17428 0.00001 0.00040 -0.00021 0.00019 1.17447 D51 -1.97778 0.00000 0.00107 -0.00053 0.00054 -1.97725 D52 -0.94958 0.00000 0.00040 -0.00009 0.00031 -0.94926 D53 2.18154 -0.00000 0.00107 -0.00041 0.00066 2.18221 D54 1.11490 -0.00000 0.00111 -0.00022 0.00089 1.11579 D55 -0.98396 -0.00000 0.00085 -0.00008 0.00078 -0.98319 D56 -3.07687 0.00000 0.00102 -0.00017 0.00085 -3.07602 D57 -1.07039 0.00000 0.00119 -0.00025 0.00094 -1.06945 D58 3.11393 0.00000 0.00094 -0.00011 0.00083 3.11476 D59 1.02102 0.00001 0.00111 -0.00020 0.00090 1.02193 D60 -3.13464 0.00000 0.00106 -0.00020 0.00086 -3.13378 D61 1.04968 0.00000 0.00080 -0.00005 0.00075 1.05043 D62 -1.04323 0.00001 0.00097 -0.00015 0.00082 -1.04240 D63 1.77358 0.00002 0.00163 0.00034 0.00197 1.77554 D64 -1.36417 0.00002 0.00127 0.00086 0.00214 -1.36203 D65 -2.33546 0.00002 0.00176 0.00025 0.00201 -2.33345 D66 0.80999 0.00002 0.00140 0.00078 0.00218 0.81217 D67 -0.25450 0.00001 0.00192 0.00017 0.00210 -0.25240 D68 2.89095 0.00001 0.00157 0.00070 0.00227 2.89321 D69 -0.00029 0.00000 0.00140 -0.00061 0.00079 0.00050 D70 3.12821 0.00000 0.00102 -0.00039 0.00063 3.12884 D71 -3.13188 0.00001 0.00076 -0.00031 0.00045 -3.13143 D72 -0.00338 0.00000 0.00039 -0.00009 0.00030 -0.00308 D73 -3.13100 0.00000 -0.00095 0.00044 -0.00051 -3.13150 D74 0.01663 0.00000 -0.00111 0.00049 -0.00061 0.01601 D75 0.00076 -0.00000 -0.00032 0.00014 -0.00018 0.00058 D76 -3.13480 -0.00000 -0.00047 0.00019 -0.00028 -3.13509 D77 3.13262 -0.00001 -0.00044 0.00016 -0.00028 3.13234 D78 -0.00701 -0.00000 -0.00029 0.00014 -0.00015 -0.00717 D79 0.00390 -0.00000 -0.00007 -0.00006 -0.00013 0.00377 D80 -3.13574 -0.00000 0.00007 -0.00007 0.00000 -3.13574 D81 0.00112 -0.00000 -0.00006 -0.00005 -0.00010 0.00102 D82 -3.14035 0.00000 0.00029 -0.00016 0.00013 -3.14022 D83 3.13657 -0.00000 0.00010 -0.00010 0.00001 3.13658 D84 -0.00491 0.00000 0.00045 -0.00021 0.00024 -0.00467 D85 0.00417 0.00001 -0.00002 -0.00002 -0.00004 0.00413 D86 3.13406 -0.00000 -0.00125 -0.00003 -0.00127 3.13278 D87 -3.13351 0.00000 -0.00010 0.00021 0.00012 -3.13339 D88 -0.00362 -0.00000 -0.00132 0.00021 -0.00112 -0.00474 D89 -3.14121 -0.00001 -0.00752 -0.00018 -0.00769 3.13428 D90 0.00007 -0.00001 -0.00746 -0.00021 -0.00767 -0.00760 D91 -0.00370 -0.00001 -0.00744 -0.00042 -0.00786 -0.01156 D92 3.13759 -0.00001 -0.00738 -0.00045 -0.00783 3.12975 D93 3.14127 -0.00000 -0.00020 0.00007 -0.00013 3.14115 D94 -0.00180 -0.00000 -0.00034 0.00016 -0.00018 -0.00197 D95 -0.00229 -0.00000 -0.00035 0.00009 -0.00026 -0.00255 D96 3.13783 -0.00000 -0.00048 0.00018 -0.00031 3.13752 D97 3.13951 0.00000 0.00026 -0.00002 0.00024 3.13975 D98 -0.00059 0.00000 0.00040 -0.00011 0.00029 -0.00030 D99 -0.00220 0.00000 -0.00008 0.00009 0.00001 -0.00219 D100 3.14089 0.00000 0.00006 0.00000 0.00006 3.14095 D101 3.14022 -0.00000 -0.00042 -0.00005 -0.00047 3.13975 D102 -0.00134 -0.00000 -0.00119 0.00002 -0.00117 -0.00251 D103 -0.00107 -0.00000 -0.00048 -0.00001 -0.00049 -0.00156 D104 3.14056 -0.00000 -0.00125 0.00005 -0.00120 3.13937 D105 -3.13986 0.00000 0.00040 0.00002 0.00042 -3.13945 D106 0.00176 0.00000 0.00021 0.00007 0.00028 0.00204 D107 0.00143 0.00000 0.00046 -0.00001 0.00044 0.00187 D108 -3.14014 0.00000 0.00027 0.00004 0.00031 -3.13983 D109 -0.00003 0.00000 0.00017 0.00005 0.00022 0.00019 D110 -3.14129 -0.00000 -0.00016 0.00003 -0.00013 -3.14142 D111 3.14152 0.00000 0.00092 -0.00002 0.00091 -3.14075 D112 0.00026 0.00000 0.00059 -0.00003 0.00056 0.00082 D113 -0.00068 -0.00000 -0.00012 0.00001 -0.00011 -0.00079 D114 3.14086 -0.00000 -0.00016 0.00002 -0.00014 3.14072 D115 3.14088 -0.00000 0.00007 -0.00005 0.00002 3.14090 D116 -0.00077 0.00000 0.00003 -0.00004 -0.00000 -0.00077 D117 0.00080 -0.00000 0.00018 -0.00006 0.00012 0.00092 D118 -3.14063 -0.00000 0.00008 -0.00009 -0.00000 -3.14064 D119 -3.14113 0.00000 0.00051 -0.00004 0.00047 -3.14066 D120 0.00063 0.00000 0.00041 -0.00007 0.00034 0.00097 D121 -0.00044 0.00000 -0.00020 0.00003 -0.00017 -0.00062 D122 3.14098 0.00000 -0.00011 0.00006 -0.00005 3.14094 D123 3.14120 -0.00000 -0.00017 0.00002 -0.00015 3.14106 D124 -0.00055 0.00000 -0.00007 0.00005 -0.00002 -0.00057 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.028349 0.000006 NO RMS Displacement 0.004156 0.000004 NO Predicted change in Energy=-6.268385D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762778 -1.445080 2.592187 2 9 0 -3.564500 -1.046944 1.717058 3 9 0 -6.943981 -0.999408 -1.530838 4 8 0 -0.807303 0.404223 -1.190583 5 7 0 -2.262840 1.997033 0.871608 6 7 0 1.601968 -1.022535 0.196208 7 7 0 -2.038020 2.792560 -0.209592 8 7 0 -3.945617 3.408908 0.853906 9 7 0 8.797280 0.574305 -1.740263 10 6 0 -1.524495 -0.142473 -0.103692 11 6 0 -0.841400 -1.497384 0.251829 12 6 0 -1.431878 0.831161 1.093613 13 6 0 -2.985536 -0.385328 -0.485661 14 6 0 -0.758149 -2.406335 -0.969671 15 6 0 0.518146 -1.304514 0.859237 16 6 0 -3.940014 -0.824648 0.432136 17 6 0 -3.436664 -0.162638 -1.788629 18 6 0 2.691553 -0.892308 1.029740 19 6 0 -5.271429 -1.038162 0.115965 20 6 0 -4.762107 -0.364227 -2.159758 21 6 0 -3.405913 2.370260 1.475734 22 6 0 2.419333 -1.085161 2.365385 23 6 0 -5.657798 -0.800052 -1.195098 24 6 0 4.000176 -0.577135 0.454314 25 6 0 -3.076542 3.618948 -0.165122 26 6 0 5.140034 -0.425354 1.260995 27 6 0 4.134103 -0.420410 -0.934630 28 6 0 6.371753 -0.129594 0.705003 29 6 0 5.361395 -0.124729 -1.503191 30 6 0 6.493361 0.023170 -0.686354 31 6 0 7.758133 0.326315 -1.264340 32 1 0 -1.479716 -1.967342 1.008488 33 1 0 -0.392730 1.153798 1.204589 34 1 0 -1.758414 0.368951 2.025903 35 1 0 -0.119625 -1.959539 -1.733196 36 1 0 -1.750163 -2.570519 -1.397969 37 1 0 -0.338912 -3.376526 -0.694475 38 1 0 -1.070327 1.339458 -1.259730 39 1 0 -2.714516 0.173561 -2.524945 40 1 0 -5.976527 -1.374872 0.865521 41 1 0 -5.100361 -0.189275 -3.174331 42 1 0 -3.788311 1.867259 2.353274 43 1 0 3.093448 -1.046244 3.209173 44 1 0 -3.198360 4.405159 -0.896966 45 1 0 5.065629 -0.538865 2.337921 46 1 0 3.255963 -0.535206 -1.560546 47 1 0 7.244952 -0.014895 1.338270 48 1 0 5.453740 -0.006548 -2.577696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432799 0.000000 3 F 8.751691 4.687428 0.000000 4 O 4.493822 4.261737 6.304345 0.000000 5 N 4.895192 3.416856 6.055038 2.984671 0.000000 6 N 2.573616 5.385720 8.718742 3.124647 4.950828 7 N 5.801038 4.558938 6.339808 2.860273 1.361029 8 N 6.982250 4.554657 5.840415 4.801779 2.196689 9 N 9.348864 12.938127 15.821117 9.621803 11.453047 10 C 3.767781 2.880073 5.669383 1.412294 2.464518 11 C 2.837852 3.124911 6.377097 2.387012 3.823031 12 C 3.499074 2.909302 6.373539 2.406226 1.448806 13 C 4.964483 2.371689 4.139900 2.421777 2.835510 14 C 3.990497 4.116073 6.368584 2.819655 5.004403 15 C 1.755768 4.179737 7.841485 2.979658 4.316740 16 C 5.212198 1.357001 3.592718 3.735936 3.311787 17 C 6.202542 3.617760 3.614957 2.755454 3.622002 18 C 2.543024 6.295595 9.970534 4.341984 5.737535 19 C 6.535206 2.340338 2.347529 4.869904 4.339932 20 C 7.367061 4.114616 2.357874 4.143704 4.583783 21 C 5.760319 3.429384 5.736904 4.210383 1.345691 22 C 1.710308 6.018973 10.141969 5.027361 5.801209 23 C 7.482205 3.594928 1.344147 4.997759 4.860113 24 C 3.975497 7.683721 11.130755 5.174998 6.784235 25 C 6.927302 5.054825 6.176688 4.066383 2.089863 26 C 4.687460 8.738609 12.415607 6.486082 7.798854 27 C 4.985401 8.166547 11.109214 5.016276 7.073005 28 C 6.062389 10.029702 13.530127 7.444263 8.894183 29 C 6.297835 9.533734 12.336454 6.199222 8.262597 30 C 6.763444 10.396255 13.502629 7.327971 9.110129 31 C 8.182031 11.788833 14.764170 8.566108 10.381400 32 H 2.794574 2.386531 6.102726 3.303388 4.043302 33 H 3.164617 3.894358 7.418743 2.543734 2.078277 34 H 3.157182 2.315619 6.435287 3.354347 2.058517 35 H 4.444350 4.960266 6.894536 2.520852 5.199310 36 H 4.847972 3.913629 5.427871 3.127472 5.126045 37 H 3.968168 4.652619 7.069450 3.841819 5.918551 38 H 5.094232 4.558189 6.328002 0.973975 2.529248 39 H 6.395046 4.495186 4.500275 2.339057 3.881447 40 H 6.957338 2.578862 2.611413 5.840687 5.016099 41 H 8.319026 5.198092 2.599292 4.766324 5.403803 42 H 5.633923 2.991228 5.767353 4.856522 2.130549 43 H 2.443719 6.823099 11.100445 6.056201 6.589049 44 H 7.879728 6.057443 6.606120 4.670209 3.130834 45 H 4.404589 8.667338 12.625772 6.916003 7.892231 46 H 4.928391 7.584411 10.210545 4.186829 6.541008 47 H 6.755465 10.865213 14.509544 8.450419 9.729529 48 H 7.127565 10.042708 12.481392 6.426000 8.686635 6 7 8 9 10 6 N 0.000000 7 N 5.288586 0.000000 8 N 7.130635 2.269325 0.000000 9 N 7.620521 11.165453 13.309625 0.000000 10 C 3.261782 2.981500 4.403536 10.475265 0.000000 11 C 2.489704 4.477548 5.836982 10.058056 1.558460 12 C 3.666845 2.431633 3.608479 10.617557 1.545988 13 C 4.681471 3.327608 4.136717 11.888216 1.529549 14 C 2.973942 5.407800 6.877677 10.039137 2.542101 15 C 1.301457 4.945948 6.491653 8.878706 2.539676 16 C 5.550530 4.136857 4.254518 12.996732 2.566555 17 C 5.483322 3.630807 4.471909 12.256216 2.548688 18 C 1.378017 6.122342 7.910968 6.863219 4.429671 19 C 6.873884 5.023480 4.698805 14.281954 3.858759 20 C 6.818020 4.603162 4.897487 13.598301 3.841707 21 C 6.182808 2.211287 1.325421 12.747000 3.513993 22 C 2.318908 6.444783 7.936864 7.764560 4.747502 23 C 7.395231 5.194312 4.984509 14.530497 4.325248 24 C 2.452835 6.946613 8.898530 5.399462 5.569766 25 C 6.600180 1.327939 1.355665 12.358744 4.069510 26 C 3.742767 8.002629 9.869972 4.835527 6.808696 27 C 2.837790 6.995996 9.118356 4.835672 5.726032 28 C 4.879248 8.949847 10.908313 3.515392 7.937562 29 C 4.222239 8.058246 10.230492 3.514279 7.026692 30 C 5.079187 8.982277 11.081872 2.592782 8.040706 31 C 6.469231 10.156745 12.286867 1.169543 9.366645 32 H 3.324039 4.944906 5.916809 10.937653 2.137545 33 H 3.119628 2.718902 4.222737 9.667691 2.161669 34 H 4.071386 3.309003 3.924127 11.209320 2.202601 35 H 2.750356 5.346405 7.081774 9.269931 2.816144 36 H 4.021745 5.500701 6.756072 11.011614 2.760704 37 H 3.178303 6.417142 7.838873 10.008634 3.494815 38 H 3.852262 2.037334 4.125212 9.908887 1.933601 39 H 5.240931 3.560571 4.837325 11.545465 2.716338 40 H 7.616149 5.833969 5.197046 15.127948 4.720040 41 H 7.548250 5.201822 5.523319 13.992285 4.713580 42 H 6.485288 3.238515 2.156277 13.297590 3.898790 43 H 3.361998 7.263356 8.657026 7.723781 5.754761 44 H 7.327895 2.102224 2.148595 12.620696 4.910404 45 H 4.100953 8.249246 9.949360 5.638790 7.039058 46 H 2.461579 6.397293 8.558526 5.654158 5.012928 47 H 5.844904 9.820960 11.712637 3.497749 8.888123 48 H 4.854165 8.340827 10.573038 3.495418 7.405061 11 12 13 14 15 11 C 0.000000 12 C 2.545464 0.000000 13 C 2.525446 2.527411 0.000000 14 C 1.524855 3.897747 3.046307 0.000000 15 C 1.501503 2.901488 3.863864 2.487538 0.000000 16 C 3.175923 3.077336 1.395127 3.819824 4.504206 17 C 3.560957 3.648852 1.396722 3.588776 4.894446 18 C 3.667836 4.469576 5.897696 4.265017 2.218712 19 C 4.455839 4.380903 2.452234 4.839442 5.843165 20 C 4.740436 4.806641 2.441157 4.649536 6.154636 21 C 4.799307 2.532125 3.408381 5.983855 5.411310 22 C 3.907611 4.485702 6.150678 4.792128 2.435386 23 C 5.077160 5.075180 2.795761 5.161155 6.528175 24 C 4.932415 5.647939 7.051278 5.292954 3.580164 25 C 5.598800 3.472908 4.018116 6.505865 6.181551 26 C 6.159969 6.693047 8.311276 6.609744 4.721883 27 C 5.227159 6.054779 7.133867 5.280081 4.132159 28 C 7.355664 7.872149 9.436204 7.669654 5.972348 29 C 6.590823 7.335236 8.412761 6.552800 5.516341 30 C 7.549238 8.162754 9.489818 7.652919 6.313065 31 C 8.920572 9.501111 10.795332 8.948814 7.719235 32 H 1.095829 2.800206 2.646270 2.150926 2.110230 33 H 2.852687 1.093728 3.456661 4.187539 2.644288 34 H 2.733398 1.090609 2.895293 4.204308 3.056848 35 H 2.162144 4.183403 3.499703 1.091014 2.748912 36 H 2.167787 4.228559 2.670863 1.092925 3.441362 37 H 2.163137 4.700688 3.999436 1.092137 2.727967 38 H 3.222560 2.434607 2.691115 3.769954 3.742172 39 H 3.743139 3.895068 2.131780 3.591951 4.907901 40 H 5.173119 5.056920 3.427961 5.627017 6.495058 41 H 5.620363 5.719651 3.426349 5.350766 7.005788 42 H 4.941779 2.865837 3.711893 6.203825 5.553185 43 H 4.942918 5.336555 7.144414 5.843576 3.495866 44 H 6.458716 4.456044 4.812820 7.235770 7.035413 45 H 6.337471 6.755951 8.533314 6.952985 4.842760 46 H 4.582453 5.557641 6.335152 4.468037 3.734009 47 H 8.292600 8.721413 10.398405 8.665749 6.866040 48 H 7.060991 7.848057 8.702957 6.850714 6.152829 16 17 18 19 20 16 C 0.000000 17 C 2.371374 0.000000 18 C 6.658783 6.784591 0.000000 19 C 1.384998 2.785747 8.016567 0.000000 20 C 2.757850 1.391105 8.124581 2.427450 0.000000 21 C 3.403205 4.131899 6.929817 4.116609 4.746945 22 C 6.651812 7.238755 1.376678 8.013109 8.518787 23 C 2.366279 2.385794 8.641185 1.387395 1.386642 24 C 7.944078 7.778766 1.463880 9.289224 9.146382 25 C 4.565944 4.131084 7.419572 5.156085 4.762918 26 C 9.126539 9.106535 2.503315 10.492149 10.476530 27 C 8.198952 7.623141 2.482416 9.484166 8.980347 28 C 10.338766 10.120491 3.772408 11.693423 11.498902 29 C 9.526362 8.802770 3.759385 10.794118 10.147597 30 C 10.527351 9.992745 4.270460 11.839782 11.358105 31 C 11.876421 11.217728 5.693687 13.173326 12.571198 32 H 2.773264 3.861407 4.307625 4.004630 4.835478 33 H 4.134508 4.467426 3.705391 5.458159 5.719675 34 H 2.953667 4.201163 4.731313 4.238998 5.203795 35 H 4.535637 3.772886 4.083567 5.550623 4.927434 36 H 3.345563 2.965602 5.332823 4.127884 3.810492 37 H 4.555136 4.595903 4.281118 5.518558 5.548482 38 H 3.972514 2.852293 4.937023 5.019450 4.164352 39 H 3.352997 1.084753 6.557244 3.870463 2.148303 40 H 2.153592 3.868453 8.683056 1.082761 3.412995 41 H 3.841447 2.165356 8.881577 3.402341 1.083690 42 H 3.310612 4.625959 7.166282 3.955586 5.127891 43 H 7.565092 8.270499 2.221518 8.918473 9.539408 44 H 5.446783 4.660110 8.152695 5.912140 5.175616 45 H 9.209522 9.458274 2.733587 10.584950 10.809440 46 H 7.472392 6.706869 2.675007 8.705175 8.042247 47 H 11.250788 11.130869 4.647417 12.617484 12.511103 48 H 9.898029 8.926717 4.629022 11.106272 10.230646 21 22 23 24 25 21 C 0.000000 22 C 6.831171 0.000000 23 C 4.717543 8.831668 0.000000 24 C 8.036205 2.531670 9.800343 0.000000 25 C 2.088089 7.663990 5.220278 8.250500 0.000000 26 C 8.994153 3.009525 11.079981 1.404652 9.268350 27 C 8.393422 3.777887 9.802719 1.404160 8.300720 28 C 10.121564 4.392221 12.197131 2.426420 10.201909 29 C 9.589821 4.954194 11.044166 2.426811 9.327611 30 C 10.400918 5.209531 12.189635 2.806681 10.236423 31 C 11.675686 6.608325 13.463309 4.229921 11.377165 32 H 4.768999 4.221610 4.865668 5.680581 5.927381 33 H 3.260763 3.777311 6.107125 4.780864 3.893060 34 H 2.649939 4.436582 5.191013 6.043702 4.135279 35 H 6.312216 4.899919 5.683776 4.865080 6.505514 36 H 5.950712 5.809803 4.294802 6.361676 6.448929 37 H 6.865993 4.713917 5.931222 5.289990 7.530703 38 H 3.741695 5.585513 5.062270 5.685180 3.227869 39 H 4.616162 7.201118 3.373325 7.384214 4.191720 40 H 4.583277 8.533697 2.162905 10.016990 5.866036 41 H 5.571847 9.382796 2.145029 9.804962 5.258683 42 H 1.081348 6.873992 4.816687 8.381029 3.149182 43 H 7.544469 1.080705 9.800128 2.937936 8.439115 44 H 3.132666 8.505587 5.764716 8.858224 1.081001 45 H 8.998522 2.702236 11.293464 2.164401 9.478796 46 H 7.876631 4.051584 8.925180 2.148318 7.700962 47 H 10.915530 5.048468 13.172524 3.409701 11.045281 48 H 10.028607 5.899583 11.225306 3.410499 9.577601 26 27 28 29 30 26 C 0.000000 27 C 2.415097 0.000000 28 C 1.383377 2.789274 0.000000 29 C 2.789283 1.384534 2.428367 0.000000 30 C 2.413470 2.413401 1.404991 1.403725 0.000000 31 C 3.714399 3.714822 2.451166 2.450478 1.423240 32 H 6.801660 6.138703 8.069386 7.516951 8.390744 33 H 5.753988 5.248486 6.903253 6.486652 7.229954 34 H 6.986028 6.641506 8.251845 7.961778 8.692969 35 H 6.243630 4.593564 7.171576 5.784550 6.982736 36 H 7.690685 6.281897 8.737627 7.521118 8.671177 37 H 6.523199 5.366950 7.585125 6.612239 7.631380 38 H 6.930887 5.503536 7.835996 6.600770 7.698750 39 H 8.739908 7.055883 9.648044 8.145753 9.390849 40 H 11.164046 10.313893 12.411950 11.649985 12.643614 41 H 11.162148 9.504999 12.110417 10.594585 11.859577 42 H 9.282483 8.877409 10.484804 10.127066 10.879007 43 H 2.892994 4.318070 4.225920 5.310287 5.279980 44 H 9.875195 8.777958 10.710619 9.703443 10.638405 45 H 1.085445 3.404609 2.130701 3.874678 3.391245 46 H 3.394537 1.084471 3.873677 2.145839 3.399521 47 H 2.145956 3.874003 1.084740 3.410829 2.159963 48 H 3.874192 2.147647 3.410865 1.084922 2.158442 31 32 33 34 35 31 C 0.000000 32 H 9.785932 0.000000 33 H 8.556687 3.310817 0.000000 34 H 10.069368 2.563410 1.776411 0.000000 35 H 8.216083 3.060512 4.289292 4.715752 0.000000 36 H 9.940683 2.495595 4.741990 4.512588 1.773225 37 H 8.921766 2.487432 4.912553 4.841905 1.770559 38 H 8.886404 4.030799 2.562514 3.494386 3.465744 39 H 10.549352 4.312000 4.501220 4.654302 3.451150 40 H 14.002544 4.537926 6.139050 4.709553 6.434164 41 H 13.009795 5.810901 6.568149 6.206663 5.478908 42 H 12.197623 4.673567 3.654925 2.544127 6.693494 43 H 6.607232 5.158029 4.583882 5.190710 5.965312 44 H 11.696866 6.869735 4.781155 5.187252 7.119499 45 H 4.579781 6.830043 5.826082 6.891230 6.743824 46 H 4.593418 5.574729 4.879719 6.230898 3.667851 47 H 2.674577 8.946543 7.727735 9.037742 8.212950 48 H 2.673187 8.048493 7.059269 8.564420 5.965715 36 37 38 39 40 36 H 0.000000 37 H 1.770926 0.000000 38 H 3.971046 4.805724 0.000000 39 H 3.119299 4.647282 2.379799 0.000000 40 H 4.941165 6.182469 5.996256 4.953143 0.000000 41 H 4.477680 6.243369 4.716344 2.499122 4.300432 42 H 6.157901 6.977422 4.551902 5.274340 4.184867 43 H 6.856364 5.696470 6.557415 8.252301 9.373641 44 H 7.142014 8.292893 3.749487 4.559698 6.650815 45 H 8.033648 6.815923 7.356708 9.202482 11.171217 46 H 5.406499 4.663293 4.724578 6.089256 9.582783 47 H 9.743218 8.540937 8.816334 10.684145 13.299644 48 H 7.737048 6.961184 6.790597 8.170411 12.015784 41 42 43 44 45 41 H 0.000000 42 H 6.041955 0.000000 43 H 10.422189 7.521946 0.000000 44 H 5.469262 4.165697 9.282512 0.000000 45 H 11.569551 9.175071 2.214952 10.158808 0.000000 46 H 8.517754 8.409020 4.799769 8.155111 4.298016 47 H 13.145369 11.238578 4.668933 11.558370 2.454240 48 H 10.572531 10.641481 6.335598 9.856310 4.959565 46 47 48 46 H 0.000000 47 H 4.958416 0.000000 48 H 2.478769 4.306194 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): 0.2935280 0.0604975 0.0594128 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 3101.6350534840 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000048 -0.000178 0.000138 Rot= 1.000000 -0.000211 -0.000003 0.000012 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= 40848300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1621 1459. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1621 1459. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021743 A.U. after 8 cycles NFock= 8 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 -0.000024553 -0.000014772 -0.000056742 2 9 -0.000001476 -0.000002617 -0.000026895 3 9 -0.000069564 -0.000007382 -0.000021549 4 8 -0.000021160 0.000015648 -0.000037022 5 7 -0.000071255 0.000063559 0.000092951 6 7 0.000011836 0.000020404 0.000027226 7 7 -0.000014140 0.000026937 -0.000016734 8 7 0.000010800 0.000003155 -0.000002207 9 7 -0.000053675 0.000015003 0.000034666 10 6 -0.000004232 -0.000092074 0.000040952 11 6 -0.000001239 0.000074032 -0.000012721 12 6 0.000020701 -0.000024578 -0.000047144 13 6 0.000016331 0.000015525 -0.000080360 14 6 0.000013134 0.000014840 0.000015917 15 6 0.000023653 -0.000007971 0.000015344 16 6 0.000044601 -0.000002359 0.000067391 17 6 0.000057055 0.000009814 0.000077687 18 6 0.000008540 0.000016921 -0.000017661 19 6 -0.000070185 0.000001340 -0.000060835 20 6 -0.000055068 -0.000013277 -0.000004444 21 6 0.000080770 -0.000068478 -0.000042116 22 6 -0.000018823 -0.000015330 0.000018446 23 6 0.000115427 0.000019200 0.000040218 24 6 -0.000003969 -0.000002627 -0.000027310 25 6 0.000012707 -0.000013790 -0.000014143 26 6 -0.000009718 0.000003218 -0.000049281 27 6 -0.000017951 -0.000016812 0.000066658 28 6 -0.000046972 -0.000001515 -0.000054325 29 6 0.000030253 0.000009951 0.000039302 30 6 -0.000009966 0.000015379 0.000039468 31 6 0.000104834 -0.000019838 -0.000065400 32 1 -0.000000204 -0.000020036 0.000015089 33 1 0.000004780 0.000004675 0.000006290 34 1 -0.000027427 -0.000022400 0.000011073 35 1 -0.000013450 -0.000002375 0.000004943 36 1 -0.000020095 0.000001813 -0.000018322 37 1 0.000001253 -0.000014540 -0.000007056 38 1 0.000010649 0.000005454 0.000007305 39 1 0.000000378 -0.000001426 -0.000011177 40 1 0.000012146 -0.000001862 0.000000045 41 1 0.000005294 0.000007600 0.000009507 42 1 -0.000024914 0.000010815 0.000021963 43 1 0.000007207 -0.000000705 -0.000003721 44 1 -0.000008555 0.000014060 0.000003646 45 1 -0.000007771 -0.000009845 0.000023883 46 1 -0.000013055 0.000000785 -0.000001938 47 1 0.000010319 0.000000997 -0.000004458 48 1 0.000006746 0.000005486 0.000003587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115427 RMS 0.000033638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072997 RMS 0.000017619 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= -5.36D-07 DEPred=-6.27D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 1.88D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00120 0.00334 0.00475 0.00519 0.00701 Eigenvalues --- 0.00982 0.01037 0.01286 0.01518 0.01586 Eigenvalues --- 0.01711 0.01785 0.01803 0.01962 0.02033 Eigenvalues --- 0.02041 0.02113 0.02126 0.02141 0.02169 Eigenvalues --- 0.02171 0.02174 0.02189 0.02207 0.02212 Eigenvalues --- 0.02230 0.02240 0.02256 0.02260 0.02271 Eigenvalues --- 0.02284 0.02377 0.02457 0.02477 0.02545 Eigenvalues --- 0.02759 0.02829 0.03913 0.04926 0.05106 Eigenvalues --- 0.05413 0.05639 0.05677 0.05807 0.06036 Eigenvalues --- 0.06737 0.07511 0.08358 0.09289 0.12808 Eigenvalues --- 0.14988 0.15935 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16024 0.16063 0.16133 0.16268 0.17048 Eigenvalues --- 0.17538 0.18942 0.19726 0.21972 0.22244 Eigenvalues --- 0.22484 0.22795 0.23277 0.23389 0.23895 Eigenvalues --- 0.24231 0.24481 0.24671 0.24894 0.25002 Eigenvalues --- 0.25031 0.25238 0.25547 0.26111 0.27265 Eigenvalues --- 0.27702 0.28318 0.28973 0.29302 0.29832 Eigenvalues --- 0.31022 0.32425 0.33244 0.33364 0.34332 Eigenvalues --- 0.34355 0.34525 0.34603 0.34855 0.35285 Eigenvalues --- 0.35365 0.35392 0.35416 0.35469 0.35532 Eigenvalues --- 0.35646 0.35751 0.35862 0.35928 0.36410 Eigenvalues --- 0.36793 0.39542 0.41434 0.42072 0.42256 Eigenvalues --- 0.42926 0.43263 0.44760 0.45169 0.46145 Eigenvalues --- 0.46725 0.46815 0.47049 0.47281 0.47512 Eigenvalues --- 0.47739 0.48256 0.48544 0.51246 0.51836 Eigenvalues --- 0.52827 0.53228 0.54751 0.56761 0.60363 Eigenvalues --- 0.62545 0.66006 1.23292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.49405921D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02044 0.72116 -1.58658 1.02844 0.02204 RFO-DIIS coefs: -0.03558 -0.16396 -0.00596 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00200476 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000117 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 3.31792 -0.00005 0.00017 -0.00024 -0.00007 3.31785 R2 3.23201 0.00000 -0.00009 0.00003 -0.00006 3.23196 R3 2.56436 -0.00002 0.00002 -0.00006 -0.00004 2.56432 R4 2.54007 0.00007 0.00002 0.00011 0.00012 2.54019 R5 2.66885 0.00003 -0.00007 0.00009 0.00002 2.66887 R6 1.84055 0.00000 -0.00001 0.00001 0.00001 1.84055 R7 2.57197 0.00004 0.00002 0.00002 0.00004 2.57201 R8 2.73785 0.00004 0.00001 0.00007 0.00009 2.73793 R9 2.54299 -0.00007 0.00002 -0.00010 -0.00008 2.54290 R10 2.45940 -0.00001 -0.00001 0.00001 0.00000 2.45940 R11 2.60407 -0.00002 0.00007 -0.00006 0.00001 2.60409 R12 2.50944 -0.00002 -0.00004 -0.00000 -0.00004 2.50940 R13 2.50468 0.00002 0.00003 -0.00001 0.00002 2.50471 R14 2.56183 -0.00001 0.00005 -0.00003 0.00001 2.56185 R15 2.21012 -0.00006 0.00003 -0.00004 -0.00002 2.21010 R16 2.94506 -0.00006 0.00008 -0.00025 -0.00017 2.94490 R17 2.92149 -0.00001 -0.00002 -0.00003 -0.00005 2.92145 R18 2.89043 -0.00005 -0.00002 -0.00010 -0.00012 2.89031 R19 2.88156 -0.00001 -0.00000 -0.00001 -0.00002 2.88154 R20 2.83743 -0.00001 -0.00004 0.00000 -0.00004 2.83739 R21 2.07082 0.00002 -0.00007 0.00007 0.00000 2.07082 R22 2.06685 0.00001 0.00000 0.00001 0.00001 2.06686 R23 2.06095 0.00003 -0.00002 0.00005 0.00004 2.06099 R24 2.63641 0.00001 -0.00003 0.00005 0.00002 2.63643 R25 2.63942 -0.00007 0.00007 -0.00013 -0.00007 2.63936 R26 2.06172 -0.00002 0.00002 -0.00003 -0.00001 2.06170 R27 2.06533 0.00002 0.00001 0.00004 0.00005 2.06538 R28 2.06384 0.00001 0.00001 0.00002 0.00003 2.06387 R29 2.61727 0.00004 0.00003 0.00004 0.00007 2.61734 R30 2.62881 0.00003 -0.00004 0.00007 0.00003 2.62884 R31 2.04989 0.00001 -0.00001 0.00001 0.00000 2.04989 R32 2.60154 0.00001 -0.00002 0.00005 0.00003 2.60157 R33 2.76633 -0.00001 -0.00006 0.00003 -0.00002 2.76631 R34 2.62180 -0.00004 -0.00004 -0.00004 -0.00007 2.62172 R35 2.04612 -0.00001 -0.00000 -0.00001 -0.00001 2.04611 R36 2.62037 -0.00003 0.00004 -0.00007 -0.00003 2.62035 R37 2.04788 -0.00001 0.00000 -0.00002 -0.00002 2.04786 R38 2.04345 0.00002 -0.00001 0.00003 0.00002 2.04347 R39 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R40 2.65441 -0.00003 0.00001 -0.00003 -0.00002 2.65439 R41 2.65348 -0.00006 -0.00001 -0.00007 -0.00008 2.65340 R42 2.04280 0.00001 -0.00000 0.00001 0.00001 2.04280 R43 2.61420 0.00001 0.00004 -0.00002 0.00001 2.61422 R44 2.05119 0.00002 -0.00001 0.00004 0.00002 2.05122 R45 2.61639 0.00004 0.00000 0.00005 0.00005 2.61644 R46 2.04935 0.00001 0.00001 0.00001 0.00002 2.04937 R47 2.65505 -0.00005 0.00001 -0.00008 -0.00007 2.65498 R48 2.04986 0.00001 -0.00002 0.00002 0.00000 2.04986 R49 2.65266 -0.00003 0.00001 -0.00004 -0.00002 2.65263 R50 2.05021 -0.00000 -0.00002 0.00001 -0.00001 2.05019 R51 2.68953 0.00006 -0.00003 0.00009 0.00007 2.68960 A1 1.55801 0.00000 -0.00002 0.00001 -0.00001 1.55801 A2 1.86419 0.00001 0.00008 -0.00005 0.00003 1.86422 A3 2.09133 -0.00002 -0.00012 0.00002 -0.00010 2.09123 A4 1.91222 0.00000 -0.00001 0.00002 0.00001 1.91223 A5 2.26736 0.00002 0.00013 -0.00012 0.00002 2.26738 A6 1.95065 0.00000 -0.00001 -0.00002 -0.00003 1.95063 A7 1.78028 0.00001 0.00003 -0.00007 -0.00004 1.78024 A8 1.78547 0.00002 0.00000 -0.00006 -0.00006 1.78541 A9 1.86452 -0.00000 -0.00007 0.00009 0.00002 1.86454 A10 1.89844 0.00001 -0.00003 0.00014 0.00011 1.89854 A11 1.93301 -0.00001 -0.00002 -0.00004 -0.00006 1.93295 A12 1.92260 0.00001 -0.00001 0.00001 0.00000 1.92260 A13 1.91518 0.00001 0.00007 0.00005 0.00012 1.91530 A14 1.92903 -0.00002 0.00006 -0.00024 -0.00018 1.92885 A15 1.93845 -0.00002 0.00001 -0.00004 -0.00003 1.93842 A16 1.95787 -0.00001 -0.00001 0.00003 0.00002 1.95789 A17 1.84944 0.00002 0.00006 0.00005 0.00010 1.84954 A18 1.92964 0.00003 -0.00000 0.00014 0.00014 1.92978 A19 1.90634 -0.00001 -0.00003 -0.00010 -0.00013 1.90622 A20 1.87883 -0.00001 -0.00003 -0.00009 -0.00011 1.87872 A21 1.93238 0.00000 0.00004 -0.00007 -0.00003 1.93236 A22 1.89979 -0.00001 -0.00014 0.00015 0.00001 1.89980 A23 1.87581 0.00001 0.00012 -0.00019 -0.00006 1.87575 A24 1.89787 0.00001 -0.00009 0.00026 0.00017 1.89804 A25 1.95756 -0.00001 0.00008 -0.00024 -0.00016 1.95740 A26 1.89943 0.00001 -0.00002 0.00010 0.00008 1.89950 A27 2.14031 -0.00002 0.00009 -0.00013 -0.00005 2.14026 A28 2.11317 0.00001 -0.00003 0.00005 0.00002 2.11319 A29 2.02966 0.00002 -0.00005 0.00008 0.00002 2.02969 A30 1.92671 -0.00000 0.00008 -0.00001 0.00007 1.92678 A31 1.93255 -0.00000 0.00003 -0.00005 -0.00002 1.93253 A32 1.92692 0.00001 -0.00003 0.00007 0.00004 1.92695 A33 1.89493 -0.00000 -0.00004 -0.00004 -0.00008 1.89485 A34 1.89176 -0.00000 -0.00002 0.00003 0.00002 1.89177 A35 1.88991 -0.00000 -0.00003 -0.00000 -0.00003 1.88988 A36 1.98684 0.00001 -0.00003 0.00006 0.00004 1.98688 A37 2.11198 -0.00005 -0.00015 -0.00010 -0.00025 2.11173 A38 2.18436 0.00004 0.00017 0.00004 0.00021 2.18457 A39 2.07737 0.00000 -0.00000 0.00002 0.00002 2.07738 A40 2.04533 0.00001 -0.00006 0.00006 -0.00000 2.04533 A41 2.16042 -0.00002 0.00006 -0.00008 -0.00002 2.16040 A42 2.13355 -0.00001 0.00000 -0.00002 -0.00001 2.13354 A43 2.05739 0.00001 0.00005 0.00004 0.00008 2.05747 A44 2.09223 -0.00001 -0.00005 -0.00002 -0.00007 2.09216 A45 2.00123 -0.00001 -0.00001 -0.00002 -0.00003 2.00120 A46 2.08221 -0.00002 0.00000 -0.00002 -0.00002 2.08219 A47 2.19974 0.00003 0.00000 0.00005 0.00005 2.19979 A48 2.04539 -0.00001 -0.00003 0.00000 -0.00003 2.04536 A49 2.11288 -0.00001 -0.00002 -0.00004 -0.00006 2.11282 A50 2.12492 0.00001 0.00005 0.00004 0.00009 2.12501 A51 2.06622 0.00000 0.00002 -0.00003 -0.00001 2.06621 A52 2.12207 -0.00000 -0.00000 -0.00001 -0.00002 2.12206 A53 2.09489 0.00000 -0.00002 0.00004 0.00002 2.09492 A54 1.93115 -0.00001 -0.00001 0.00004 0.00003 1.93118 A55 2.13613 0.00003 -0.00001 0.00012 0.00011 2.13623 A56 2.21586 -0.00003 0.00002 -0.00016 -0.00015 2.21572 A57 1.92800 -0.00001 0.00006 -0.00004 0.00002 1.92803 A58 2.10390 0.00001 -0.00003 0.00004 0.00001 2.10391 A59 2.25121 -0.00000 -0.00003 -0.00001 -0.00004 2.25117 A60 2.06810 -0.00000 0.00004 -0.00004 0.00000 2.06810 A61 2.08396 -0.00001 -0.00004 -0.00001 -0.00005 2.08391 A62 2.13112 0.00001 -0.00001 0.00005 0.00005 2.13117 A63 2.12110 0.00002 0.00001 0.00003 0.00004 2.12114 A64 2.09222 -0.00000 -0.00003 0.00006 0.00002 2.09224 A65 2.06987 -0.00002 0.00002 -0.00008 -0.00006 2.06980 A66 2.01541 -0.00002 -0.00001 0.00006 0.00005 2.01546 A67 2.11538 0.00002 0.00001 0.00001 0.00002 2.11540 A68 2.15236 0.00000 -0.00000 -0.00007 -0.00007 2.15229 A69 2.11159 0.00001 -0.00002 0.00005 0.00002 2.11161 A70 2.09770 -0.00001 -0.00001 -0.00001 -0.00002 2.09768 A71 2.07390 0.00000 0.00003 -0.00004 -0.00000 2.07389 A72 2.11132 0.00000 0.00003 0.00000 0.00003 2.11135 A73 2.07357 -0.00001 -0.00002 0.00001 -0.00001 2.07357 A74 2.09829 0.00000 -0.00002 -0.00001 -0.00003 2.09826 A75 2.09246 0.00003 -0.00003 0.00008 0.00005 2.09251 A76 2.09984 -0.00000 0.00001 -0.00001 -0.00001 2.09983 A77 2.09089 -0.00002 0.00002 -0.00007 -0.00005 2.09084 A78 2.09250 0.00002 -0.00007 0.00009 0.00003 2.09253 A79 2.10067 -0.00000 0.00003 -0.00003 -0.00000 2.10066 A80 2.09002 -0.00002 0.00004 -0.00006 -0.00003 2.08999 A81 2.08864 -0.00004 0.00006 -0.00014 -0.00008 2.08856 A82 2.09699 0.00003 -0.00002 0.00007 0.00005 2.09704 A83 2.09756 0.00002 -0.00004 0.00007 0.00003 2.09759 A84 3.14240 -0.00002 -0.00060 0.00041 -0.00019 3.14222 A85 3.14281 -0.00004 -0.00039 -0.00051 -0.00090 3.14191 D1 0.00814 -0.00000 -0.00009 0.00023 0.00015 0.00828 D2 -3.12986 0.00000 -0.00001 0.00018 0.00016 -3.12970 D3 -0.00656 -0.00000 0.00005 -0.00026 -0.00021 -0.00676 D4 -3.13647 0.00000 0.00003 -0.00015 -0.00013 -3.13660 D5 -2.88231 0.00001 0.00112 -0.00024 0.00088 -2.88143 D6 -0.80739 0.00002 0.00105 -0.00010 0.00095 -0.80643 D7 1.31591 -0.00001 0.00109 -0.00033 0.00076 1.31666 D8 3.00575 -0.00001 -0.00012 -0.00014 -0.00026 3.00548 D9 0.01564 -0.00000 -0.00016 0.00035 0.00019 0.01583 D10 -1.03658 -0.00000 -0.00017 -0.00005 -0.00022 -1.03680 D11 1.04869 0.00001 -0.00034 0.00032 -0.00002 1.04867 D12 3.10316 0.00001 -0.00038 0.00041 0.00004 3.10320 D13 1.91855 -0.00001 -0.00015 -0.00063 -0.00078 1.91777 D14 -2.27936 -0.00000 -0.00032 -0.00026 -0.00058 -2.27995 D15 -0.22490 0.00000 -0.00035 -0.00017 -0.00052 -0.22542 D16 -0.02233 -0.00000 0.00014 -0.00042 -0.00028 -0.02261 D17 3.12902 0.00000 0.00048 -0.00042 0.00006 3.12908 D18 -2.99239 0.00001 0.00012 0.00012 0.00024 -2.99215 D19 0.15895 0.00001 0.00047 0.00012 0.00058 0.15954 D20 -0.00722 0.00000 0.00010 -0.00014 -0.00004 -0.00726 D21 3.13060 -0.00000 0.00002 -0.00008 -0.00006 3.13054 D22 0.00202 -0.00000 -0.00006 -0.00007 -0.00013 0.00189 D23 3.13984 -0.00001 0.00002 -0.00020 -0.00018 3.13966 D24 -0.00452 0.00000 0.00014 -0.00018 -0.00004 -0.00457 D25 3.12863 -0.00000 0.00005 -0.00014 -0.00009 3.12854 D26 0.01799 0.00000 -0.00004 0.00028 0.00024 0.01823 D27 -3.13391 0.00000 -0.00041 0.00028 -0.00012 -3.13403 D28 -0.00821 -0.00000 -0.00006 -0.00005 -0.00012 -0.00833 D29 -3.14116 0.00000 0.00002 -0.00009 -0.00007 -3.14123 D30 -0.95280 -0.00000 0.00000 0.00004 0.00004 -0.95275 D31 1.21651 0.00001 0.00000 0.00022 0.00022 1.21673 D32 -3.02107 0.00001 -0.00000 0.00015 0.00015 -3.02092 D33 -3.01195 -0.00002 0.00008 -0.00018 -0.00010 -3.01205 D34 -0.84264 0.00000 0.00008 -0.00000 0.00008 -0.84256 D35 1.20296 -0.00001 0.00008 -0.00007 0.00001 1.20297 D36 1.14366 -0.00000 -0.00003 0.00008 0.00005 1.14371 D37 -2.97022 0.00001 -0.00003 0.00025 0.00023 -2.96999 D38 -0.92462 0.00001 -0.00003 0.00019 0.00016 -0.92446 D39 1.28224 -0.00001 -0.00055 -0.00003 -0.00059 1.28165 D40 -0.80419 -0.00001 -0.00035 -0.00034 -0.00069 -0.80488 D41 -2.90573 -0.00002 -0.00032 -0.00048 -0.00080 -2.90653 D42 -2.96283 -0.00001 -0.00066 0.00016 -0.00050 -2.96333 D43 1.23393 -0.00000 -0.00045 -0.00014 -0.00060 1.23333 D44 -0.86761 -0.00001 -0.00042 -0.00028 -0.00071 -0.86832 D45 -0.84349 0.00000 -0.00054 0.00007 -0.00047 -0.84395 D46 -2.92991 0.00001 -0.00034 -0.00023 -0.00057 -2.93048 D47 1.25174 -0.00000 -0.00031 -0.00037 -0.00068 1.25106 D48 -3.05448 0.00000 -0.00059 0.00008 -0.00050 -3.05498 D49 0.07700 -0.00000 -0.00064 -0.00029 -0.00093 0.07607 D50 1.17447 0.00000 -0.00053 -0.00004 -0.00057 1.17390 D51 -1.97725 -0.00001 -0.00058 -0.00041 -0.00099 -1.97824 D52 -0.94926 -0.00001 -0.00060 0.00007 -0.00053 -0.94979 D53 2.18221 -0.00001 -0.00065 -0.00030 -0.00095 2.18125 D54 1.11579 -0.00000 0.00049 -0.00009 0.00041 1.11620 D55 -0.98319 0.00000 0.00047 0.00000 0.00048 -0.98271 D56 -3.07602 -0.00000 0.00050 -0.00000 0.00050 -3.07552 D57 -1.06945 -0.00000 0.00050 -0.00020 0.00030 -1.06914 D58 3.11476 0.00000 0.00048 -0.00011 0.00037 3.11513 D59 1.02193 0.00000 0.00051 -0.00011 0.00040 1.02233 D60 -3.13378 0.00000 0.00055 -0.00011 0.00044 -3.13334 D61 1.05043 0.00001 0.00053 -0.00002 0.00051 1.05093 D62 -1.04240 0.00001 0.00056 -0.00003 0.00053 -1.04187 D63 1.77554 0.00002 0.00154 0.00020 0.00175 1.77729 D64 -1.36203 0.00002 0.00163 0.00014 0.00177 -1.36026 D65 -2.33345 0.00001 0.00155 0.00027 0.00182 -2.33162 D66 0.81217 0.00001 0.00164 0.00021 0.00185 0.81401 D67 -0.25240 0.00000 0.00150 0.00018 0.00168 -0.25072 D68 2.89321 0.00001 0.00159 0.00012 0.00170 2.89492 D69 0.00050 -0.00001 0.00014 -0.00052 -0.00038 0.00012 D70 3.12884 -0.00001 0.00009 -0.00041 -0.00032 3.12852 D71 -3.13143 -0.00000 0.00019 -0.00016 0.00003 -3.13140 D72 -0.00308 -0.00000 0.00014 -0.00006 0.00009 -0.00300 D73 -3.13150 0.00001 -0.00004 0.00042 0.00038 -3.13113 D74 0.01601 0.00001 -0.00004 0.00040 0.00037 0.01638 D75 0.00058 0.00000 -0.00009 0.00007 -0.00002 0.00056 D76 -3.13509 0.00000 -0.00009 0.00005 -0.00003 -3.13512 D77 3.13234 0.00000 -0.00012 0.00008 -0.00005 3.13230 D78 -0.00717 0.00000 -0.00007 0.00006 -0.00001 -0.00717 D79 0.00377 -0.00000 -0.00008 -0.00003 -0.00011 0.00367 D80 -3.13574 -0.00000 -0.00002 -0.00005 -0.00007 -3.13580 D81 0.00102 -0.00000 -0.00002 0.00000 -0.00002 0.00100 D82 -3.14022 -0.00000 0.00005 -0.00010 -0.00006 -3.14028 D83 3.13658 -0.00000 -0.00003 0.00002 -0.00001 3.13657 D84 -0.00467 -0.00000 0.00004 -0.00009 -0.00005 -0.00472 D85 0.00413 0.00000 -0.00001 0.00025 0.00024 0.00437 D86 3.13278 -0.00000 0.00002 0.00013 0.00015 3.13293 D87 -3.13339 0.00001 -0.00010 0.00039 0.00029 -3.13310 D88 -0.00474 0.00000 -0.00007 0.00027 0.00020 -0.00454 D89 3.13428 0.00000 0.00065 0.00003 0.00068 3.13496 D90 -0.00760 0.00000 0.00067 -0.00009 0.00058 -0.00702 D91 -0.01156 -0.00000 0.00074 -0.00012 0.00062 -0.01093 D92 3.12975 -0.00000 0.00076 -0.00024 0.00052 3.13027 D93 3.14115 0.00000 -0.00001 0.00004 0.00002 3.14117 D94 -0.00197 0.00000 -0.00005 0.00011 0.00006 -0.00191 D95 -0.00255 0.00000 -0.00007 0.00005 -0.00002 -0.00256 D96 3.13752 0.00000 -0.00010 0.00012 0.00002 3.13754 D97 3.13975 -0.00000 0.00006 -0.00002 0.00004 3.13979 D98 -0.00030 -0.00000 0.00009 -0.00009 0.00000 -0.00030 D99 -0.00219 0.00000 -0.00001 0.00008 0.00008 -0.00211 D100 3.14095 0.00000 0.00003 0.00001 0.00004 3.14098 D101 3.13975 -0.00000 0.00003 -0.00007 -0.00004 3.13971 D102 -0.00251 0.00000 0.00006 0.00000 0.00006 -0.00244 D103 -0.00156 0.00000 0.00002 0.00005 0.00006 -0.00150 D104 3.13937 0.00000 0.00005 0.00012 0.00017 3.13954 D105 -3.13945 0.00000 -0.00002 0.00005 0.00002 -3.13942 D106 0.00204 0.00000 -0.00002 0.00005 0.00003 0.00207 D107 0.00187 -0.00000 -0.00001 -0.00007 -0.00008 0.00179 D108 -3.13983 -0.00000 -0.00000 -0.00007 -0.00007 -3.13990 D109 0.00019 -0.00000 -0.00002 -0.00001 -0.00003 0.00016 D110 -3.14142 0.00000 0.00000 0.00004 0.00004 -3.14139 D111 -3.14075 -0.00000 -0.00005 -0.00008 -0.00013 -3.14088 D112 0.00082 -0.00000 -0.00003 -0.00003 -0.00007 0.00076 D113 -0.00079 0.00000 0.00001 0.00005 0.00006 -0.00074 D114 3.14072 0.00000 0.00002 -0.00001 0.00001 3.14073 D115 3.14090 0.00000 0.00000 0.00005 0.00005 3.14095 D116 -0.00077 -0.00000 0.00001 -0.00001 0.00000 -0.00077 D117 0.00092 0.00000 0.00002 -0.00001 0.00000 0.00092 D118 -3.14064 0.00000 0.00005 0.00000 0.00005 -3.14059 D119 -3.14066 -0.00000 -0.00000 -0.00006 -0.00006 -3.14072 D120 0.00097 0.00000 0.00003 -0.00004 -0.00002 0.00096 D121 -0.00062 -0.00000 -0.00001 -0.00001 -0.00002 -0.00063 D122 3.14094 -0.00000 -0.00004 -0.00002 -0.00006 3.14087 D123 3.14106 -0.00000 -0.00002 0.00005 0.00003 3.14108 D124 -0.00057 -0.00000 -0.00005 0.00004 -0.00002 -0.00059 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.009605 0.000006 NO RMS Displacement 0.002005 0.000004 NO Predicted change in Energy=-2.063586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762868 -1.448401 2.591840 2 9 0 -3.563705 -1.047855 1.717449 3 9 0 -6.944951 -0.997365 -1.528614 4 8 0 -0.807304 0.402333 -1.191408 5 7 0 -2.261290 1.996943 0.870121 6 7 0 1.601622 -1.022630 0.196281 7 7 0 -2.035493 2.791841 -0.211365 8 7 0 -3.943357 3.409644 0.850862 9 7 0 8.796287 0.578814 -1.739172 10 6 0 -1.524340 -0.143570 -0.103999 11 6 0 -0.841672 -1.498475 0.251979 12 6 0 -1.431163 0.830556 1.092829 13 6 0 -2.985559 -0.385888 -0.485382 14 6 0 -0.759110 -2.408019 -0.969116 15 6 0 0.518000 -1.305813 0.859126 16 6 0 -3.939782 -0.824938 0.432822 17 6 0 -3.437256 -0.162496 -1.787995 18 6 0 2.691256 -0.892971 1.029850 19 6 0 -5.271517 -1.037641 0.117287 20 6 0 -4.763037 -0.363190 -2.158455 21 6 0 -3.404564 2.370888 1.473326 22 6 0 2.419187 -1.087365 2.365316 23 6 0 -5.658423 -0.798835 -1.193449 24 6 0 3.999712 -0.576836 0.454604 25 6 0 -3.073605 3.618758 -0.167790 26 6 0 5.139805 -0.426364 1.261180 27 6 0 4.133321 -0.417941 -0.934082 28 6 0 6.371379 -0.129716 0.705323 29 6 0 5.360482 -0.121331 -1.502508 30 6 0 6.492680 0.025271 -0.685779 31 6 0 7.757338 0.329289 -1.263641 32 1 0 -1.479934 -1.967971 1.008970 33 1 0 -0.391817 1.152523 1.203983 34 1 0 -1.758379 0.368940 2.025197 35 1 0 -0.120331 -1.962068 -1.732912 36 1 0 -1.751281 -2.571641 -1.397330 37 1 0 -0.340617 -3.378436 -0.693530 38 1 0 -1.069389 1.337843 -1.260450 39 1 0 -2.715377 0.173540 -2.524652 40 1 0 -5.976339 -1.374226 0.867149 41 1 0 -5.101749 -0.187645 -3.172762 42 1 0 -3.787761 1.868579 2.350924 43 1 0 3.093359 -1.049033 3.209087 44 1 0 -3.194647 4.404752 -0.900001 45 1 0 5.065719 -0.541709 2.337946 46 1 0 3.255034 -0.531777 -1.559979 47 1 0 7.244757 -0.016083 1.338536 48 1 0 5.452541 -0.001465 -2.576843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432181 0.000000 3 F 8.751689 4.687463 0.000000 4 O 4.494844 4.261718 6.304251 0.000000 5 N 4.896963 3.418340 6.054461 2.984419 0.000000 6 N 2.573615 5.384718 8.718935 3.123960 4.949139 7 N 5.802451 4.560595 6.340032 2.859839 1.361051 8 N 6.984280 4.556798 5.838938 4.801001 2.196689 9 N 9.348963 12.936912 15.821355 9.620819 11.449433 10 C 3.768481 2.880002 5.669349 1.412307 2.464509 11 C 2.837606 3.124120 6.377433 2.386968 3.823005 12 C 3.500636 2.909693 6.373000 2.406307 1.448852 13 C 4.964769 2.371691 4.139931 2.421685 2.835461 14 C 3.989698 4.115025 6.369272 2.819542 5.004301 15 C 1.755731 4.178944 7.841689 2.979745 4.316569 16 C 5.212004 1.356979 3.592771 3.735871 3.312337 17 C 6.203027 3.617732 3.614998 2.755285 3.621002 18 C 2.543029 6.294546 9.970613 4.341857 5.736273 19 C 6.534978 2.340351 2.347551 4.869846 4.340152 20 C 7.367402 4.114583 2.357886 4.143553 4.582711 21 C 5.762424 3.431141 5.735077 4.209723 1.345646 22 C 1.710279 6.017997 10.141887 5.027895 5.801330 23 C 7.482201 3.594883 1.344211 4.997616 4.859548 24 C 3.975496 7.682572 11.130843 5.174508 6.782120 25 C 6.928938 5.056837 6.176386 4.065624 2.089832 26 C 4.687515 8.737592 12.415729 6.486141 7.797535 27 C 4.985372 8.165269 11.109335 5.014862 7.069503 28 C 6.062448 10.028623 13.530261 7.444069 8.892290 29 C 6.297846 9.532454 12.336605 6.197790 8.258806 30 C 6.763523 10.395094 13.502818 7.327183 9.107157 31 C 8.182147 11.787681 14.764401 8.565258 10.378195 32 H 2.793849 2.385509 6.103100 3.303398 4.043555 33 H 3.166110 3.894379 7.418401 2.544270 2.078327 34 H 3.159193 2.315431 6.434042 3.354431 2.058523 35 H 4.443802 4.959596 6.895493 2.521021 5.199351 36 H 4.847276 3.912627 5.428609 3.126982 5.125759 37 H 3.966909 4.651099 7.069944 3.841861 5.918505 38 H 5.095141 4.558624 6.328297 0.973978 2.528710 39 H 6.395887 4.495207 4.500267 2.338938 3.880139 40 H 6.956793 2.578823 2.611497 5.840611 5.016610 41 H 8.319488 5.198049 2.599281 4.766141 5.402364 42 H 5.636366 2.992838 5.764746 4.856038 2.130578 43 H 2.443702 6.822132 11.100278 6.056896 6.589462 44 H 7.881261 6.059552 6.606270 4.669441 3.130819 45 H 4.404666 8.666497 12.625931 6.916644 7.892043 46 H 4.928356 7.583078 10.210654 4.184614 6.536792 47 H 6.755531 10.864207 14.509697 8.450526 9.728136 48 H 7.127549 10.041343 12.481523 6.424029 8.682074 6 7 8 9 10 6 N 0.000000 7 N 5.286300 0.000000 8 N 7.128837 2.269350 0.000000 9 N 7.620617 11.160607 13.304902 0.000000 10 C 3.261066 2.981517 4.403264 10.474301 0.000000 11 C 2.489822 4.477355 5.836843 10.058333 1.558372 12 C 3.665498 2.431621 3.608513 10.615288 1.545963 13 C 4.681061 3.328014 4.136301 11.887579 1.529487 14 C 2.974980 5.407577 6.877278 10.040905 2.541994 15 C 1.301458 4.945406 6.491479 8.878796 2.539600 16 C 5.549973 4.137920 4.255167 12.995982 2.566476 17 C 5.483381 3.630263 4.469887 12.256080 2.548617 18 C 1.378024 6.120508 7.909654 6.863312 4.429274 19 C 6.873609 5.024420 4.698987 14.281543 3.858712 20 C 6.818250 4.602703 4.895113 13.598472 3.841638 21 C 6.181319 2.211275 1.325433 12.743329 3.513643 22 C 2.318904 6.444509 7.937167 7.764689 4.747596 23 C 7.395248 5.194523 4.983167 14.530464 4.325149 24 C 2.452814 6.943717 8.896145 5.399566 5.569103 25 C 6.597937 1.327918 1.355672 12.353334 4.069325 26 C 3.742764 8.000633 9.868493 4.835531 6.808415 27 C 2.837758 6.991373 9.114228 4.835798 5.724810 28 C 4.879242 8.947140 10.906055 3.515359 7.937102 29 C 4.222233 8.053203 10.225828 3.514395 7.025461 30 C 5.079230 8.978236 11.078182 2.592808 8.039875 31 C 6.469304 10.152388 12.282751 1.169534 9.365784 32 H 3.324173 4.945066 5.917110 10.937967 2.137547 33 H 3.117780 2.718869 4.222882 9.665017 2.161777 34 H 4.070750 3.308996 3.924165 11.207832 2.202479 35 H 2.751263 5.346270 7.081433 9.271581 2.816297 36 H 4.022560 5.500385 6.755393 11.013329 2.760387 37 H 3.180233 6.416963 7.838553 10.011804 3.494726 38 H 3.850739 2.036676 4.124281 9.906405 1.933635 39 H 5.241257 3.559360 4.834707 11.545547 2.716374 40 H 7.615719 5.835201 5.197950 15.127384 4.719950 41 H 7.548698 5.200879 5.520137 13.992786 4.713503 42 H 6.484367 3.238546 2.156218 13.294760 3.898520 43 H 3.361990 7.263397 8.657737 7.723894 5.754959 44 H 7.325469 2.102222 2.148564 12.614456 4.910273 45 H 4.100974 8.248561 9.949275 5.638759 7.039211 46 H 2.461535 6.391781 8.553583 5.654292 5.011287 47 H 5.844900 9.818843 11.710992 3.497632 8.887870 48 H 4.854129 8.334789 10.567296 3.495576 7.403515 11 12 13 14 15 11 C 0.000000 12 C 2.545371 0.000000 13 C 2.525431 2.527179 0.000000 14 C 1.524847 3.897645 3.046323 0.000000 15 C 1.501484 2.901365 3.863791 2.487636 0.000000 16 C 3.175633 3.077246 1.395136 3.819457 4.503865 17 C 3.561374 3.648247 1.396687 3.589624 4.894738 18 C 3.667873 4.468651 5.897396 4.265707 2.218699 19 C 4.455787 4.380658 2.452263 4.839424 5.843008 20 C 4.740904 4.805961 2.441131 4.650515 6.154972 21 C 4.799174 2.532136 3.407626 5.983468 5.411273 22 C 3.907481 4.485848 6.150595 4.792090 2.435332 23 C 5.077386 5.074615 2.795727 5.161693 6.528269 24 C 4.932492 5.646458 7.050819 5.294015 3.580135 25 C 5.598553 3.472873 4.018184 6.505463 6.181066 26 C 6.160030 6.692219 8.311056 6.610474 4.721881 27 C 5.227317 6.052321 7.133079 5.281810 4.132125 28 C 7.355755 7.870956 9.435873 7.670612 5.972345 29 C 6.591013 7.332687 8.411952 6.554605 5.516334 30 C 7.549431 8.160834 9.489269 7.654387 6.313107 31 C 8.920806 9.499092 10.794767 8.950390 7.719308 32 H 1.095830 2.800208 2.646314 2.150827 2.110130 33 H 2.852449 1.093735 3.456611 4.187448 2.643881 34 H 2.733476 1.090628 2.894606 4.204277 3.057191 35 H 2.162184 4.183519 3.500029 1.091006 2.748962 36 H 2.167785 4.228275 2.670694 1.092951 3.441445 37 H 2.163168 4.700637 3.999299 1.092151 2.728320 38 H 3.222420 2.434367 2.691410 3.769964 3.741833 39 H 3.743806 3.894489 2.131802 3.593205 4.908478 40 H 5.172879 5.056740 3.427961 5.626728 6.494704 41 H 5.620977 5.718847 3.426307 5.352068 7.006283 42 H 4.941868 2.865981 3.710900 6.203602 5.553539 43 H 4.942768 5.336918 7.144376 5.843436 3.495816 44 H 6.458454 4.456021 4.813092 7.235362 7.034829 45 H 6.337502 6.755953 8.533378 6.953302 4.842780 46 H 4.582651 5.554618 6.334117 4.470207 3.733973 47 H 8.292673 8.720594 10.398211 8.666516 6.866040 48 H 7.061189 7.845007 8.701927 6.852802 6.152797 16 17 18 19 20 16 C 0.000000 17 C 2.371368 0.000000 18 C 6.658208 6.784725 0.000000 19 C 1.385035 2.785765 8.016199 0.000000 20 C 2.757839 1.391120 8.124804 2.427434 0.000000 21 C 3.403293 4.129808 6.928814 4.116117 4.744519 22 C 6.651307 7.239012 1.376692 8.012679 8.518995 23 C 2.366256 2.385791 8.641126 1.387355 1.386628 24 C 7.943400 7.778780 1.463867 9.288800 9.146557 25 C 4.566993 4.129793 7.417794 5.156950 4.761600 26 C 9.126004 9.106759 2.503323 10.491795 10.476840 27 C 8.198114 7.622864 2.482385 9.483690 8.980383 28 C 10.338164 10.120624 3.772424 11.693038 11.499172 29 C 9.525517 8.802465 3.759393 10.793644 10.147631 30 C 10.526652 9.992685 4.270524 11.839384 11.358294 31 C 11.875725 11.217652 5.693787 13.172946 12.571396 32 H 2.772963 3.861846 4.307538 4.004586 4.835977 33 H 4.134380 4.467203 3.704012 5.457948 5.719348 34 H 2.952884 4.200177 4.731003 4.238010 5.202589 35 H 4.535601 3.774053 4.084219 5.550902 4.928714 36 H 3.345141 2.966329 5.333410 4.127866 3.811463 37 H 4.554450 4.596661 4.282502 5.518199 5.549371 38 H 3.972902 2.852388 4.936036 5.019857 4.164488 39 H 3.353025 1.084755 6.557714 3.870484 2.148276 40 H 2.153583 3.868465 8.682469 1.082754 3.413001 41 H 3.841425 2.165353 8.882025 3.402314 1.083680 42 H 3.310174 4.623718 7.165825 3.954336 5.125080 43 H 7.564585 8.270774 2.221512 8.917988 9.539594 44 H 5.448054 4.659093 8.150708 5.913366 5.174632 45 H 9.209168 9.458741 2.733602 10.584693 10.809900 46 H 7.471451 6.706347 2.674981 8.704664 8.042143 47 H 11.250266 11.131129 4.647429 12.617137 12.511457 48 H 9.897067 8.926181 4.629008 11.105738 10.230540 21 22 23 24 25 21 C 0.000000 22 C 6.831634 0.000000 23 C 4.715794 8.831525 0.000000 24 C 8.034312 2.531703 9.800252 0.000000 25 C 2.088055 7.663875 5.219998 8.247558 0.000000 26 C 8.993101 3.009618 11.079967 1.404642 9.266341 27 C 8.390047 3.777885 9.802582 1.404118 8.295898 28 C 10.119877 4.392322 12.197098 2.426434 10.199074 29 C 9.586072 4.954241 11.044039 2.426822 9.322208 30 C 10.398033 5.209653 12.189594 2.806759 10.232071 31 C 11.672496 6.608487 13.463292 4.230033 11.372371 32 H 4.769226 4.221171 4.865933 5.680590 5.927570 33 H 3.260921 3.777238 6.106768 4.778889 3.893079 34 H 2.649959 4.437179 5.189771 6.042919 4.135254 35 H 6.311944 4.899972 5.684593 4.866092 6.505155 36 H 5.950008 5.809766 4.295366 6.362612 6.448360 37 H 6.865694 4.714028 5.931554 5.292034 7.530362 38 H 3.740822 5.585514 5.062521 5.683589 3.226974 39 H 4.613799 7.201765 3.373297 7.384542 4.189589 40 H 4.583378 8.532973 2.162917 10.016367 5.867439 41 H 5.568901 9.383192 2.145022 9.805399 5.256608 42 H 1.081356 6.874882 4.814255 8.379786 3.149136 43 H 7.545312 1.080707 9.799930 2.937962 8.439373 44 H 3.132626 8.505337 5.764861 8.854941 1.081004 45 H 8.998693 2.702337 11.293542 2.164390 9.478228 46 H 7.872524 4.051575 8.924986 2.148283 7.695245 47 H 10.914387 5.048570 13.172537 3.409706 11.043084 48 H 10.023983 5.899607 11.225111 3.410489 9.571036 26 27 28 29 30 26 C 0.000000 27 C 2.415006 0.000000 28 C 1.383385 2.789198 0.000000 29 C 2.789214 1.384561 2.428271 0.000000 30 C 2.413482 2.413434 1.404955 1.403713 0.000000 31 C 3.714460 3.714897 2.451201 2.450517 1.423275 32 H 6.801552 6.138948 8.069356 7.517240 8.390934 33 H 5.752825 5.245431 6.901711 6.483574 7.227599 34 H 6.985784 6.639928 8.251285 7.960104 8.691805 35 H 6.244358 4.595217 7.172503 5.786252 6.984119 36 H 7.691355 6.283436 8.738521 7.522782 8.672552 37 H 6.524618 5.370151 7.586953 6.615565 7.634083 38 H 6.930016 5.500680 7.834732 6.597804 7.696621 39 H 8.740497 7.055808 9.648515 8.145626 9.391047 40 H 11.163438 10.313299 12.411331 11.649400 12.643046 41 H 11.162717 9.505327 12.110969 10.594925 11.860068 42 H 9.282011 8.874850 10.483764 10.124180 10.876893 43 H 2.893095 4.318060 4.226037 5.310330 5.280103 44 H 9.872865 8.772607 10.707349 9.697354 10.633440 45 H 1.085458 3.404534 2.130714 3.874621 3.391253 46 H 3.394468 1.084479 3.873610 2.145852 3.399541 47 H 2.145959 3.873928 1.084740 3.410733 2.159903 48 H 3.874115 2.147664 3.410766 1.084915 2.158409 31 32 33 34 35 31 C 0.000000 32 H 9.786182 0.000000 33 H 8.554274 3.310515 0.000000 34 H 10.068113 2.563474 1.776482 0.000000 35 H 8.217554 3.060469 4.289490 4.715949 0.000000 36 H 9.942188 2.495662 4.741768 4.512289 1.773187 37 H 8.924635 2.487160 4.912511 4.841937 1.770576 38 H 8.884160 4.030784 2.562592 3.494132 3.466026 39 H 10.549510 4.312641 4.501117 4.653510 3.452815 40 H 14.002003 4.537653 6.138795 4.708597 6.434182 41 H 13.010307 5.811540 6.567755 6.205376 5.480535 42 H 12.195236 4.673972 3.655221 2.544289 6.693400 43 H 6.607402 5.157516 4.584075 5.191494 5.965299 44 H 11.691347 6.869935 4.781171 5.187237 7.119097 45 H 4.579834 6.829786 5.825890 6.891692 6.744214 46 H 4.593473 5.575130 4.876050 6.228891 3.669977 47 H 2.674574 8.946436 7.726643 9.037489 8.213719 48 H 2.673197 8.048877 7.055697 8.562322 5.967671 36 37 38 39 40 36 H 0.000000 37 H 1.770939 0.000000 38 H 3.970866 4.805808 0.000000 39 H 3.120313 4.648551 2.379724 0.000000 40 H 4.940929 6.181742 5.996678 4.953157 0.000000 41 H 4.478977 6.244688 4.716353 2.499054 4.300438 42 H 6.157289 6.977296 4.551180 5.272039 4.184166 43 H 6.856234 5.696379 6.557622 8.252991 9.372825 44 H 7.141477 8.292535 3.748677 4.557669 6.652610 45 H 8.033953 6.816549 7.356678 9.203364 11.170648 46 H 5.408391 4.667216 4.720786 6.088832 9.582218 47 H 9.743949 8.542401 8.815490 10.684777 13.299028 48 H 7.738999 6.965018 6.786915 8.169960 12.015193 41 42 43 44 45 41 H 0.000000 42 H 6.038686 0.000000 43 H 10.422562 7.523212 0.000000 44 H 5.467412 4.165629 9.282639 0.000000 45 H 11.570250 9.175716 2.215055 10.158023 0.000000 46 H 8.517941 8.405820 4.799759 8.148820 4.297965 47 H 13.146006 11.238031 4.669053 11.555778 2.454243 48 H 10.572740 10.637816 6.335624 9.848879 4.959501 46 47 48 46 H 0.000000 47 H 4.958349 0.000000 48 H 2.478766 4.306094 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): 0.2935172 0.0605176 0.0594128 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 3101.7050590122 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000122 -0.000043 -0.000008 Rot= 1.000000 -0.000042 -0.000000 -0.000015 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1349 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2050 113. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021772 A.U. after 8 cycles NFock= 8 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 -0.000027544 0.000008607 -0.000043460 2 9 -0.000004767 -0.000001560 -0.000013133 3 9 -0.000029073 -0.000000656 -0.000007418 4 8 -0.000007704 0.000009706 -0.000019431 5 7 -0.000030335 0.000012221 0.000060556 6 7 0.000005386 0.000015356 0.000023840 7 7 -0.000016942 0.000038761 0.000004769 8 7 0.000020837 -0.000023686 -0.000022428 9 7 -0.000035601 -0.000014850 0.000017814 10 6 0.000014769 -0.000062972 0.000021569 11 6 -0.000001693 0.000041852 -0.000015234 12 6 0.000000207 -0.000010358 -0.000019900 13 6 -0.000005456 0.000008570 -0.000055504 14 6 0.000008548 -0.000003841 0.000000780 15 6 0.000021511 -0.000016272 0.000015418 16 6 0.000013601 -0.000012083 0.000039924 17 6 0.000027756 0.000010236 0.000043802 18 6 -0.000011613 0.000015178 -0.000010388 19 6 -0.000024304 0.000004492 -0.000025220 20 6 -0.000035204 -0.000009696 0.000001107 21 6 0.000056682 -0.000032540 0.000005418 22 6 0.000010876 -0.000026223 0.000014280 23 6 0.000053000 0.000011852 0.000002388 24 6 0.000005969 -0.000002347 -0.000010198 25 6 -0.000007905 0.000023367 -0.000025847 26 6 -0.000001036 0.000005748 -0.000028759 27 6 -0.000009463 -0.000003926 0.000018552 28 6 -0.000034658 -0.000007052 -0.000020922 29 6 0.000012073 -0.000000201 0.000036203 30 6 -0.000003149 -0.000007577 0.000004652 31 6 0.000060659 0.000035927 -0.000025481 32 1 -0.000001020 -0.000012119 0.000008995 33 1 -0.000001530 0.000003337 0.000003226 34 1 -0.000012938 -0.000016517 0.000005335 35 1 -0.000006645 0.000003159 0.000002614 36 1 -0.000008373 0.000001943 -0.000010268 37 1 0.000000298 -0.000005742 -0.000007851 38 1 0.000007728 0.000005672 0.000001439 39 1 0.000002785 -0.000001026 -0.000002749 40 1 0.000004737 -0.000002654 -0.000001321 41 1 0.000001837 0.000006031 0.000003809 42 1 -0.000014130 0.000002791 0.000016660 43 1 0.000007819 -0.000004159 -0.000004479 44 1 -0.000004631 0.000011644 0.000002137 45 1 -0.000005223 -0.000005643 0.000016607 46 1 -0.000007860 0.000003125 0.000000183 47 1 0.000008463 -0.000000375 0.000000430 48 1 0.000003252 0.000004498 -0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062972 RMS 0.000019817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051891 RMS 0.000011230 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= -2.91D-07 DEPred=-2.06D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00135 0.00234 0.00457 0.00504 0.00708 Eigenvalues --- 0.00982 0.01024 0.01281 0.01456 0.01568 Eigenvalues --- 0.01694 0.01792 0.01804 0.01990 0.02030 Eigenvalues --- 0.02041 0.02103 0.02120 0.02128 0.02158 Eigenvalues --- 0.02171 0.02172 0.02191 0.02208 0.02213 Eigenvalues --- 0.02231 0.02238 0.02258 0.02262 0.02271 Eigenvalues --- 0.02340 0.02406 0.02460 0.02482 0.02684 Eigenvalues --- 0.02823 0.03517 0.03927 0.04937 0.05054 Eigenvalues --- 0.05421 0.05639 0.05665 0.05818 0.05969 Eigenvalues --- 0.06691 0.07531 0.08406 0.09293 0.12620 Eigenvalues --- 0.14858 0.15934 0.15979 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16015 0.16060 0.16108 0.16143 0.16951 Eigenvalues --- 0.17282 0.18956 0.19281 0.22000 0.22211 Eigenvalues --- 0.22514 0.22872 0.23135 0.23551 0.23817 Eigenvalues --- 0.23914 0.24253 0.24495 0.24910 0.24997 Eigenvalues --- 0.25006 0.25103 0.25529 0.26071 0.26863 Eigenvalues --- 0.27579 0.28152 0.28972 0.29354 0.30121 Eigenvalues --- 0.32114 0.32591 0.33357 0.33901 0.34354 Eigenvalues --- 0.34404 0.34523 0.34586 0.34872 0.35237 Eigenvalues --- 0.35337 0.35376 0.35416 0.35456 0.35535 Eigenvalues --- 0.35607 0.35696 0.35813 0.35919 0.36532 Eigenvalues --- 0.36631 0.39296 0.41432 0.41852 0.42257 Eigenvalues --- 0.42914 0.42969 0.44775 0.45287 0.45728 Eigenvalues --- 0.46335 0.46745 0.47048 0.47274 0.47581 Eigenvalues --- 0.47730 0.48102 0.48675 0.49842 0.51983 Eigenvalues --- 0.52404 0.53145 0.54344 0.55571 0.59660 Eigenvalues --- 0.62533 0.65069 1.22488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.19643473D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45887 0.27023 -1.00076 -0.51019 1.29973 RFO-DIIS coefs: -0.72991 0.21202 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00285805 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000241 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 3.31785 -0.00003 0.00013 -0.00019 -0.00006 3.31779 R2 3.23196 0.00001 -0.00014 0.00010 -0.00004 3.23191 R3 2.56432 -0.00001 -0.00000 -0.00003 -0.00003 2.56429 R4 2.54019 0.00003 0.00010 0.00002 0.00012 2.54031 R5 2.66887 0.00002 -0.00003 0.00004 0.00001 2.66889 R6 1.84055 0.00000 -0.00000 -0.00000 -0.00001 1.84055 R7 2.57201 0.00005 -0.00000 0.00010 0.00010 2.57212 R8 2.73793 0.00003 0.00007 0.00002 0.00009 2.73802 R9 2.54290 -0.00004 -0.00002 -0.00008 -0.00010 2.54281 R10 2.45940 -0.00001 0.00000 -0.00002 -0.00002 2.45938 R11 2.60409 -0.00002 0.00007 -0.00006 0.00001 2.60410 R12 2.50940 -0.00001 -0.00005 0.00001 -0.00003 2.50937 R13 2.50471 0.00002 0.00003 0.00002 0.00005 2.50475 R14 2.56185 -0.00001 0.00005 -0.00003 0.00002 2.56187 R15 2.21010 -0.00004 0.00002 -0.00004 -0.00002 2.21008 R16 2.94490 -0.00003 -0.00011 -0.00002 -0.00014 2.94476 R17 2.92145 0.00001 -0.00004 0.00003 -0.00001 2.92143 R18 2.89031 -0.00000 -0.00016 0.00010 -0.00006 2.89025 R19 2.88154 0.00001 -0.00003 0.00002 -0.00001 2.88154 R20 2.83739 0.00000 -0.00007 0.00004 -0.00003 2.83736 R21 2.07082 0.00001 -0.00004 0.00004 0.00000 2.07082 R22 2.06686 0.00000 0.00001 -0.00001 -0.00000 2.06686 R23 2.06099 0.00001 0.00001 0.00002 0.00003 2.06102 R24 2.63643 0.00002 -0.00007 0.00011 0.00004 2.63647 R25 2.63936 -0.00004 0.00003 -0.00009 -0.00007 2.63929 R26 2.06170 -0.00001 0.00001 -0.00002 -0.00001 2.06169 R27 2.06538 0.00001 0.00004 0.00002 0.00005 2.06543 R28 2.06387 0.00001 0.00002 0.00000 0.00003 2.06389 R29 2.61734 0.00001 0.00007 -0.00001 0.00007 2.61740 R30 2.62884 0.00002 -0.00002 0.00005 0.00003 2.62887 R31 2.04989 0.00000 -0.00001 0.00001 0.00000 2.04989 R32 2.60157 0.00000 0.00001 0.00002 0.00002 2.60159 R33 2.76631 -0.00001 -0.00007 0.00002 -0.00005 2.76626 R34 2.62172 -0.00001 -0.00008 0.00000 -0.00008 2.62165 R35 2.04611 -0.00000 -0.00001 0.00000 -0.00001 2.04610 R36 2.62035 -0.00002 0.00004 -0.00007 -0.00004 2.62031 R37 2.04786 -0.00000 -0.00001 -0.00001 -0.00002 2.04784 R38 2.04347 0.00001 -0.00001 0.00004 0.00003 2.04350 R39 2.04224 0.00000 -0.00001 0.00001 0.00000 2.04224 R40 2.65439 -0.00002 0.00001 -0.00003 -0.00002 2.65436 R41 2.65340 -0.00003 -0.00007 -0.00002 -0.00009 2.65331 R42 2.04280 0.00001 -0.00001 0.00003 0.00002 2.04282 R43 2.61422 -0.00000 0.00005 -0.00004 0.00001 2.61423 R44 2.05122 0.00002 -0.00001 0.00004 0.00003 2.05125 R45 2.61644 0.00001 0.00005 0.00000 0.00005 2.61649 R46 2.04937 0.00001 0.00002 0.00000 0.00003 2.04939 R47 2.65498 -0.00002 -0.00004 -0.00002 -0.00006 2.65492 R48 2.04986 0.00001 -0.00003 0.00003 0.00001 2.04987 R49 2.65263 -0.00001 0.00000 -0.00003 -0.00002 2.65261 R50 2.05019 0.00000 -0.00004 0.00003 -0.00001 2.05018 R51 2.68960 0.00003 0.00002 0.00006 0.00007 2.68967 A1 1.55801 0.00001 -0.00004 0.00005 0.00001 1.55802 A2 1.86422 0.00001 0.00009 0.00000 0.00009 1.86431 A3 2.09123 0.00001 -0.00018 0.00011 -0.00007 2.09116 A4 1.91223 -0.00001 -0.00001 -0.00002 -0.00003 1.91220 A5 2.26738 -0.00000 0.00011 -0.00013 -0.00001 2.26736 A6 1.95063 0.00001 -0.00004 0.00002 -0.00002 1.95061 A7 1.78024 0.00002 -0.00005 0.00010 0.00006 1.78030 A8 1.78541 0.00004 -0.00014 0.00018 0.00004 1.78545 A9 1.86454 -0.00000 -0.00000 -0.00001 -0.00001 1.86453 A10 1.89854 0.00000 0.00020 -0.00020 0.00001 1.89855 A11 1.93295 -0.00000 0.00001 -0.00014 -0.00012 1.93283 A12 1.92260 0.00000 -0.00014 0.00021 0.00007 1.92268 A13 1.91530 0.00001 0.00001 0.00018 0.00019 1.91549 A14 1.92885 -0.00001 -0.00008 -0.00006 -0.00014 1.92871 A15 1.93842 -0.00001 0.00002 -0.00005 -0.00003 1.93839 A16 1.95789 -0.00001 -0.00004 0.00008 0.00003 1.95792 A17 1.84954 0.00001 0.00005 0.00009 0.00013 1.84967 A18 1.92978 0.00001 0.00011 0.00002 0.00013 1.92991 A19 1.90622 -0.00000 -0.00007 -0.00006 -0.00013 1.90609 A20 1.87872 -0.00001 -0.00007 -0.00009 -0.00015 1.87856 A21 1.93236 0.00003 0.00004 -0.00003 0.00001 1.93237 A22 1.89980 -0.00001 -0.00007 -0.00004 -0.00011 1.89970 A23 1.87575 -0.00000 0.00002 0.00002 0.00004 1.87579 A24 1.89804 0.00000 0.00002 0.00011 0.00013 1.89817 A25 1.95740 -0.00002 -0.00002 -0.00013 -0.00015 1.95725 A26 1.89950 0.00001 0.00001 0.00006 0.00007 1.89958 A27 2.14026 -0.00001 -0.00005 0.00008 0.00003 2.14029 A28 2.11319 0.00000 0.00006 -0.00010 -0.00003 2.11316 A29 2.02969 0.00001 -0.00001 0.00001 0.00000 2.02969 A30 1.92678 -0.00001 0.00013 -0.00008 0.00005 1.92684 A31 1.93253 0.00000 0.00002 -0.00004 -0.00002 1.93251 A32 1.92695 0.00001 -0.00002 0.00008 0.00006 1.92702 A33 1.89485 -0.00000 -0.00009 -0.00000 -0.00009 1.89475 A34 1.89177 0.00000 -0.00001 0.00004 0.00003 1.89180 A35 1.88988 -0.00000 -0.00004 0.00001 -0.00003 1.88985 A36 1.98688 0.00000 0.00002 0.00001 0.00003 1.98691 A37 2.11173 -0.00002 -0.00031 0.00002 -0.00029 2.11144 A38 2.18457 0.00002 0.00029 -0.00003 0.00026 2.18483 A39 2.07738 0.00001 -0.00007 0.00013 0.00006 2.07744 A40 2.04533 0.00000 0.00001 -0.00005 -0.00004 2.04528 A41 2.16040 -0.00001 0.00006 -0.00008 -0.00002 2.16039 A42 2.13354 0.00000 -0.00003 0.00004 0.00000 2.13354 A43 2.05747 -0.00000 0.00011 -0.00005 0.00006 2.05753 A44 2.09216 -0.00000 -0.00008 0.00002 -0.00006 2.09210 A45 2.00120 0.00000 -0.00004 0.00003 -0.00001 2.00119 A46 2.08219 -0.00001 -0.00002 -0.00004 -0.00006 2.08213 A47 2.19979 0.00001 0.00005 0.00001 0.00007 2.19986 A48 2.04536 0.00000 -0.00006 0.00004 -0.00002 2.04534 A49 2.11282 -0.00001 -0.00005 -0.00002 -0.00007 2.11274 A50 2.12501 0.00000 0.00011 -0.00002 0.00009 2.12510 A51 2.06621 -0.00000 0.00002 -0.00003 -0.00001 2.06620 A52 2.12206 -0.00000 -0.00002 0.00001 -0.00001 2.12205 A53 2.09492 0.00000 -0.00000 0.00002 0.00002 2.09493 A54 1.93118 -0.00001 0.00008 -0.00007 0.00001 1.93119 A55 2.13623 0.00002 -0.00001 0.00012 0.00011 2.13634 A56 2.21572 -0.00001 -0.00007 -0.00004 -0.00012 2.21560 A57 1.92803 -0.00002 0.00010 -0.00010 -0.00000 1.92802 A58 2.10391 0.00002 -0.00007 0.00011 0.00004 2.10396 A59 2.25117 -0.00000 -0.00003 -0.00001 -0.00004 2.25113 A60 2.06810 -0.00000 0.00004 -0.00004 0.00000 2.06811 A61 2.08391 -0.00000 -0.00007 0.00002 -0.00004 2.08387 A62 2.13117 0.00001 0.00003 0.00001 0.00004 2.13121 A63 2.12114 0.00001 0.00006 -0.00001 0.00006 2.12119 A64 2.09224 -0.00000 -0.00002 0.00002 -0.00001 2.09224 A65 2.06980 -0.00000 -0.00004 -0.00001 -0.00005 2.06976 A66 2.01546 -0.00004 0.00012 -0.00019 -0.00007 2.01539 A67 2.11540 0.00002 -0.00002 0.00011 0.00009 2.11550 A68 2.15229 0.00002 -0.00010 0.00008 -0.00003 2.15227 A69 2.11161 0.00000 0.00000 0.00001 0.00002 2.11163 A70 2.09768 -0.00001 -0.00001 -0.00001 -0.00002 2.09766 A71 2.07389 0.00000 0.00000 -0.00000 0.00000 2.07390 A72 2.11135 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0.00000 0.00067 -0.00010 0.00057 -3.13277 D61 1.05093 0.00001 0.00068 -0.00002 0.00067 1.05160 D62 -1.04187 0.00000 0.00073 -0.00006 0.00068 -1.04119 D63 1.77729 0.00001 0.00220 0.00009 0.00229 1.77958 D64 -1.36026 0.00001 0.00239 0.00022 0.00262 -1.35764 D65 -2.33162 0.00000 0.00227 0.00010 0.00237 -2.32925 D66 0.81401 0.00001 0.00247 0.00024 0.00270 0.81672 D67 -0.25072 0.00000 0.00221 -0.00001 0.00220 -0.24852 D68 2.89492 0.00001 0.00240 0.00013 0.00253 2.89745 D69 0.00012 -0.00000 -0.00005 -0.00024 -0.00030 -0.00018 D70 3.12852 -0.00001 0.00000 -0.00042 -0.00042 3.12810 D71 -3.13140 0.00000 0.00011 0.00010 0.00021 -3.13119 D72 -0.00300 -0.00000 0.00017 -0.00008 0.00009 -0.00291 D73 -3.13113 0.00000 0.00012 0.00032 0.00044 -3.13069 D74 0.01638 0.00001 0.00007 0.00039 0.00046 0.01684 D75 0.00056 0.00000 -0.00004 -0.00002 -0.00006 0.00050 D76 -3.13512 0.00000 -0.00009 0.00005 -0.00003 -3.13515 D77 3.13230 -0.00000 -0.00009 -0.00010 -0.00019 3.13211 D78 -0.00717 -0.00000 -0.00002 -0.00011 -0.00013 -0.00730 D79 0.00367 0.00000 -0.00015 0.00008 -0.00007 0.00360 D80 -3.13580 0.00000 -0.00008 0.00007 -0.00001 -3.13581 D81 0.00100 0.00000 -0.00009 0.00012 0.00002 0.00103 D82 -3.14028 -0.00000 -0.00001 -0.00003 -0.00004 -3.14032 D83 3.13657 -0.00000 -0.00004 0.00004 -0.00000 3.13656 D84 -0.00472 -0.00000 0.00004 -0.00011 -0.00007 -0.00479 D85 0.00437 -0.00001 0.00005 -0.00037 -0.00033 0.00404 D86 3.13293 -0.00000 -0.00021 0.00000 -0.00021 3.13272 D87 -3.13310 -0.00001 0.00013 -0.00015 -0.00003 -3.13313 D88 -0.00454 0.00000 -0.00013 0.00022 0.00009 -0.00445 D89 3.13496 -0.00000 -0.00115 0.00003 -0.00111 3.13385 D90 -0.00702 0.00000 -0.00123 0.00007 -0.00116 -0.00818 D91 -0.01093 -0.00000 -0.00123 -0.00020 -0.00143 -0.01236 D92 3.13027 -0.00000 -0.00131 -0.00016 -0.00147 3.12880 D93 3.14117 0.00000 -0.00004 0.00009 0.00005 3.14122 D94 -0.00191 0.00000 0.00001 0.00002 0.00003 -0.00189 D95 -0.00256 0.00000 -0.00011 0.00010 -0.00002 -0.00258 D96 3.13754 0.00000 -0.00007 0.00003 -0.00004 3.13751 D97 3.13979 -0.00000 0.00016 -0.00018 -0.00003 3.13976 D98 -0.00030 -0.00000 0.00011 -0.00012 -0.00001 -0.00031 D99 -0.00211 -0.00000 0.00008 -0.00004 0.00004 -0.00207 D100 3.14098 0.00000 0.00003 0.00003 0.00006 3.14104 D101 3.13971 -0.00000 -0.00014 0.00001 -0.00013 3.13958 D102 -0.00244 -0.00000 -0.00023 0.00004 -0.00019 -0.00263 D103 -0.00150 -0.00000 -0.00007 -0.00002 -0.00009 -0.00159 D104 3.13954 -0.00000 -0.00015 0.00000 -0.00015 3.13939 D105 -3.13942 0.00000 0.00012 -0.00000 0.00012 -3.13931 D106 0.00207 0.00000 0.00009 0.00002 0.00011 0.00218 D107 0.00179 0.00000 0.00004 0.00003 0.00007 0.00186 D108 -3.13990 0.00000 0.00002 0.00005 0.00007 -3.13983 D109 0.00016 0.00000 0.00004 0.00000 0.00004 0.00020 D110 -3.14139 0.00000 -0.00001 0.00001 0.00000 -3.14138 D111 -3.14088 0.00000 0.00012 -0.00002 0.00010 -3.14078 D112 0.00076 -0.00000 0.00007 -0.00001 0.00006 0.00082 D113 -0.00074 -0.00000 0.00000 -0.00002 -0.00002 -0.00075 D114 3.14073 -0.00000 -0.00001 -0.00001 -0.00003 3.14070 D115 3.14095 -0.00000 0.00003 -0.00004 -0.00001 3.14094 D116 -0.00077 -0.00000 0.00001 -0.00003 -0.00002 -0.00079 D117 0.00092 -0.00000 0.00001 0.00001 0.00002 0.00094 D118 -3.14059 -0.00000 0.00002 -0.00003 -0.00001 -3.14060 D119 -3.14072 -0.00000 0.00006 -0.00000 0.00006 -3.14066 D120 0.00096 -0.00000 0.00006 -0.00004 0.00003 0.00099 D121 -0.00063 0.00000 -0.00003 0.00000 -0.00003 -0.00067 D122 3.14087 0.00000 -0.00004 0.00004 -0.00000 3.14087 D123 3.14108 -0.00000 -0.00002 -0.00001 -0.00002 3.14106 D124 -0.00059 0.00000 -0.00002 0.00003 0.00001 -0.00058 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.011839 0.000006 NO RMS Displacement 0.002859 0.000004 NO Predicted change in Energy=-2.053632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762738 -1.454049 2.590894 2 9 0 -3.562804 -1.048017 1.718404 3 9 0 -6.946780 -0.993726 -1.524762 4 8 0 -0.807570 0.399536 -1.193023 5 7 0 -2.258410 1.996752 0.868213 6 7 0 1.601071 -1.022995 0.196147 7 7 0 -2.031592 2.791033 -0.213581 8 7 0 -3.939815 3.410191 0.847091 9 7 0 8.794829 0.585079 -1.737190 10 6 0 -1.524120 -0.145262 -0.104730 11 6 0 -0.842086 -1.500342 0.251481 12 6 0 -1.429480 0.829550 1.091416 13 6 0 -2.985782 -0.386562 -0.484927 14 6 0 -0.760252 -2.410251 -0.969385 15 6 0 0.517701 -1.308227 0.858506 16 6 0 -3.939668 -0.824719 0.434090 17 6 0 -3.438401 -0.162492 -1.787065 18 6 0 2.690706 -0.894444 1.029895 19 6 0 -5.271926 -1.036022 0.119674 20 6 0 -4.764733 -0.361760 -2.156384 21 6 0 -3.401787 2.371601 1.470546 22 6 0 2.418882 -1.091945 2.364968 23 6 0 -5.659694 -0.796612 -1.190655 24 6 0 3.998909 -0.576538 0.455110 25 6 0 -3.069439 3.618319 -0.171242 26 6 0 5.138804 -0.425765 1.261888 27 6 0 4.132519 -0.416239 -0.933367 28 6 0 6.370175 -0.127580 0.706386 29 6 0 5.359498 -0.118067 -1.501429 30 6 0 6.491528 0.028753 -0.684528 31 6 0 7.756006 0.334373 -1.262035 32 1 0 -1.480382 -1.969455 1.008683 33 1 0 -0.389788 1.150553 1.202108 34 1 0 -1.756981 0.368780 2.024123 35 1 0 -0.121023 -1.965110 -1.733269 36 1 0 -1.752560 -2.572988 -1.397689 37 1 0 -0.342762 -3.381051 -0.693574 38 1 0 -1.068177 1.335477 -1.261767 39 1 0 -2.716874 0.172902 -2.524363 40 1 0 -5.976386 -1.371954 0.870160 41 1 0 -5.104164 -0.185657 -3.170344 42 1 0 -3.785777 1.870103 2.348281 43 1 0 3.093169 -1.055182 3.208717 44 1 0 -3.189744 4.403990 -0.903938 45 1 0 5.064713 -0.542037 2.338572 46 1 0 3.254375 -0.530236 -1.559461 47 1 0 7.243400 -0.013736 1.339777 48 1 0 5.451533 0.002845 -2.575644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431300 0.000000 3 F 8.751411 4.687469 0.000000 4 O 4.496629 4.261823 6.304057 0.000000 5 N 4.899285 3.419779 6.053933 2.984080 0.000000 6 N 2.573600 5.383633 8.719411 3.123289 4.946326 7 N 5.804660 4.562399 6.340557 2.859509 1.361105 8 N 6.986822 4.558173 5.836267 4.799695 2.196674 9 N 9.349055 12.935194 15.822010 9.619595 11.443559 10 C 3.769487 2.880108 5.669358 1.412314 2.464554 11 C 2.837333 3.123903 6.378008 2.386906 3.823088 12 C 3.502724 2.910231 6.372544 2.406314 1.448898 13 C 4.965039 2.371739 4.139976 2.421562 2.835533 14 C 3.988660 4.115117 6.370880 2.819070 5.004290 15 C 1.755698 4.178236 7.842024 2.980196 4.316222 16 C 5.211572 1.356964 3.592824 3.735818 3.312973 17 C 6.203564 3.617726 3.615035 2.755002 3.620113 18 C 2.543017 6.293173 9.970821 4.342083 5.734014 19 C 6.534435 2.340337 2.347572 4.869751 4.340427 20 C 7.367678 4.114556 2.357893 4.143281 4.581749 21 C 5.764898 3.432368 5.732737 4.208754 1.345596 22 C 1.710255 6.016689 10.141758 5.029295 5.801499 23 C 7.481976 3.594826 1.344274 4.997388 4.859069 24 C 3.975474 7.680997 11.131130 5.174099 6.778386 25 C 6.931370 5.058543 6.175495 4.064560 2.089907 26 C 4.687599 8.735766 12.415689 6.485913 7.793738 27 C 4.985267 8.163886 11.110090 5.013719 7.064856 28 C 6.062527 10.026737 13.530318 7.443495 8.887714 29 C 6.297789 9.530982 12.337414 6.196430 8.253495 30 C 6.763588 10.393417 13.503317 7.326177 9.101947 31 C 8.182255 11.785987 14.764985 8.564102 10.372560 32 H 2.792960 2.385211 6.103433 3.303377 4.044238 33 H 3.168752 3.894651 7.418078 2.544645 2.078290 34 H 3.161158 2.315551 6.433119 3.354454 2.058604 35 H 4.443039 4.959936 6.897682 2.520866 5.199278 36 H 4.846395 3.913126 5.430482 3.125827 5.125693 37 H 3.965249 4.650738 7.071298 3.841658 5.918586 38 H 5.096735 4.559126 6.328690 0.973975 2.527994 39 H 6.396915 4.495254 4.500258 2.338648 3.878942 40 H 6.955822 2.578726 2.611584 5.840510 5.017124 41 H 8.319929 5.198010 2.599260 4.765813 5.401034 42 H 5.638957 2.993641 5.761416 4.855216 2.130608 43 H 2.443708 6.820782 11.100008 6.058654 6.590270 44 H 7.883691 6.061373 6.605761 4.668402 3.130926 45 H 4.404818 8.664565 12.625582 6.916822 7.888950 46 H 4.928198 7.581981 10.211738 4.183079 6.532233 47 H 6.755647 10.862189 14.509554 8.450087 9.723622 48 H 7.127444 10.039992 12.482615 6.422256 8.676350 6 7 8 9 10 6 N 0.000000 7 N 5.283079 0.000000 8 N 7.125888 2.269294 0.000000 9 N 7.620620 11.153431 13.297779 0.000000 10 C 3.260025 2.981812 4.402589 10.472776 0.000000 11 C 2.489967 4.477399 5.836438 10.058525 1.558300 12 C 3.663013 2.431660 3.608488 10.611186 1.545957 13 C 4.680612 3.328846 4.135189 11.886760 1.529455 14 C 2.976372 5.407485 6.876536 10.042963 2.541908 15 C 1.301448 4.944916 6.490997 8.878801 2.539556 16 C 5.549388 4.139310 4.255000 12.994976 2.566487 17 C 5.483600 3.630189 4.467019 12.256152 2.548532 18 C 1.378030 6.117931 7.907409 6.863386 4.428703 19 C 6.873434 5.025651 4.698134 14.281089 3.858738 20 C 6.818731 4.602678 4.891724 13.599043 3.841579 21 C 6.178670 2.211254 1.325458 12.737295 3.513080 22 C 2.318912 6.444622 7.937645 7.764845 4.747935 23 C 7.395483 5.195093 4.980721 14.530692 4.325096 24 C 2.452756 6.939353 8.892187 5.399665 5.568058 25 C 6.594727 1.327901 1.355682 12.345590 4.069026 26 C 3.742732 7.996210 9.864479 4.835575 6.807414 27 C 2.837637 6.985767 9.109016 4.835898 5.723428 28 C 4.879187 8.941718 10.900987 3.515380 7.935875 29 C 4.222136 8.046715 10.219656 3.514470 7.023938 30 C 5.079206 8.971931 11.072167 2.592835 8.038474 31 C 6.469310 10.145517 12.276046 1.169521 9.364302 32 H 3.324358 4.945705 5.917390 10.938255 2.137587 33 H 3.114448 2.718615 4.223114 9.660043 2.161867 34 H 4.068789 3.309084 3.924328 11.204239 2.202381 35 H 2.752423 5.346085 7.080628 9.273398 2.816499 36 H 4.023634 5.500245 6.754373 11.015266 2.760033 37 H 3.182848 6.416943 7.837947 10.015732 3.494664 38 H 3.848739 2.036051 4.122866 9.902930 1.933703 39 H 5.241755 3.558642 4.831390 11.545945 2.716342 40 H 7.615373 5.836639 5.197794 15.126700 4.719942 41 H 7.549475 5.200368 5.515942 13.993926 4.713420 42 H 6.482270 3.238582 2.156193 13.289621 3.897955 43 H 3.361989 7.264205 8.659082 7.724078 5.755541 44 H 7.322176 2.102270 2.148568 12.605887 4.910065 45 H 4.100990 8.245022 9.946162 5.638793 7.038457 46 H 2.461379 6.386209 8.548381 5.654392 5.009837 47 H 5.844858 9.813517 11.705994 3.497605 8.886693 48 H 4.853992 8.327694 10.560423 3.495659 7.401830 11 12 13 14 15 11 C 0.000000 12 C 2.545372 0.000000 13 C 2.525517 2.527027 0.000000 14 C 1.524843 3.897573 3.046801 0.000000 15 C 1.501468 2.901009 3.863764 2.487731 0.000000 16 C 3.175661 3.077292 1.395160 3.819991 4.503559 17 C 3.561792 3.647679 1.396650 3.590752 4.895150 18 C 3.667924 4.466752 5.897046 4.266604 2.218681 19 C 4.456057 4.380529 2.452304 4.840429 5.842923 20 C 4.741450 4.805345 2.441116 4.652005 6.155442 21 C 4.798972 2.532125 3.406523 5.983066 5.410925 22 C 3.907368 4.485974 6.150599 4.791945 2.435302 23 C 5.077828 5.074146 2.795710 5.163073 6.528477 24 C 4.932556 5.643525 7.050225 5.295405 3.580071 25 C 5.598257 3.472895 4.018018 6.504846 6.180518 26 C 6.160088 6.689337 8.310344 6.611780 4.721870 27 C 5.227412 6.048766 7.132474 5.283615 4.131992 28 C 7.355822 7.867589 9.435053 7.672144 5.972313 29 C 6.591132 7.328782 8.411246 6.556563 5.516228 30 C 7.549578 8.157059 9.488505 7.656252 6.313088 31 C 8.920992 9.495108 10.793964 8.952388 7.719319 32 H 1.095830 2.800690 2.646252 2.150730 2.110002 33 H 2.852281 1.093734 3.456587 4.187117 2.643331 34 H 2.733663 1.090646 2.894103 4.204471 3.056991 35 H 2.162215 4.183423 3.501002 1.091000 2.748956 36 H 2.167786 4.228155 2.671035 1.092978 3.441529 37 H 2.163220 4.700671 3.999507 1.092165 2.728726 38 H 3.222252 2.433921 2.691860 3.769719 3.741623 39 H 3.744314 3.893897 2.131809 3.594301 4.909177 40 H 5.173034 5.056672 3.427968 5.627613 6.494409 41 H 5.621618 5.718089 3.426276 5.353747 7.006936 42 H 4.941840 2.866112 3.709393 6.203397 5.553479 43 H 4.942635 5.337559 7.144488 5.843082 3.495792 44 H 6.458144 4.456074 4.813166 7.234680 7.034258 45 H 6.337553 6.753606 8.532690 6.954353 4.842826 46 H 4.582752 5.551096 6.333627 4.472122 3.733795 47 H 8.292736 8.717319 10.397342 8.667985 6.866029 48 H 7.061293 7.840862 8.701208 6.854880 6.152642 16 17 18 19 20 16 C 0.000000 17 C 2.371358 0.000000 18 C 6.657455 6.785055 0.000000 19 C 1.385070 2.785771 8.015738 0.000000 20 C 2.757829 1.391137 8.125251 2.427409 0.000000 21 C 3.402942 4.127348 6.926738 4.115115 4.741678 22 C 6.650628 7.239545 1.376704 8.012053 8.519397 23 C 2.366236 2.385782 8.641157 1.387315 1.386609 24 C 7.942483 7.778969 1.463843 9.288273 9.146992 25 C 4.567746 4.128141 7.415324 5.157370 4.759814 26 C 9.124860 9.106804 2.503331 10.490966 10.477058 27 C 8.197377 7.623123 2.482318 9.483491 8.981082 28 C 10.336972 10.120606 3.772430 11.692220 11.499412 29 C 9.524708 8.802646 3.759363 10.793414 10.148320 30 C 10.525662 9.992779 4.270572 11.838890 11.358797 31 C 11.874726 11.217721 5.693873 13.172475 12.571928 32 H 2.772844 3.862014 4.307445 4.004677 4.836248 33 H 4.134391 4.466909 3.701502 5.457842 5.718977 34 H 2.952417 4.199354 4.729286 4.237362 5.201625 35 H 4.536516 3.775887 4.084999 5.552333 4.930903 36 H 3.345938 2.967181 5.334163 4.129236 3.812917 37 H 4.554579 4.597589 4.284330 5.518804 5.550655 38 H 3.973390 2.852684 4.934924 5.020347 4.164790 39 H 3.353045 1.084757 6.558499 3.870493 2.148254 40 H 2.153566 3.868464 8.681706 1.082748 3.412999 41 H 3.841405 2.165356 8.882814 3.402276 1.083670 42 H 3.309059 4.620952 7.164196 3.952327 5.121677 43 H 7.563892 8.271405 2.221504 8.917251 9.540009 44 H 5.449046 4.657736 8.148179 5.914135 5.173160 45 H 9.207922 9.458746 2.733630 10.583649 10.809956 46 H 7.470958 6.706734 2.674908 8.704776 8.043059 47 H 11.248954 11.131043 4.647439 12.616144 12.511575 48 H 9.896363 8.926372 4.628953 11.105699 10.231364 21 22 23 24 25 21 C 0.000000 22 C 6.832008 0.000000 23 C 4.713566 8.831368 0.000000 24 C 8.030749 2.531736 9.800285 0.000000 25 C 2.088117 7.664243 5.219217 8.243220 0.000000 26 C 8.989466 3.009744 11.079714 1.404629 9.261951 27 C 8.385500 3.777849 9.802974 1.404072 8.290156 28 C 10.115389 4.392449 12.196889 2.426438 10.193542 29 C 9.580772 4.954259 11.044437 2.426818 9.315415 30 C 10.392832 5.209782 12.189732 2.806831 10.225484 31 C 11.666775 6.608663 13.463477 4.230145 11.365051 32 H 4.769683 4.220639 4.866137 5.680607 5.927945 33 H 3.261159 3.777522 6.106445 4.775093 3.893133 34 H 2.650118 4.437085 5.188844 6.040339 4.135417 35 H 6.311490 4.899906 5.686536 4.867338 6.504442 36 H 5.949427 5.809647 4.296984 6.363810 6.447528 37 H 6.865425 4.713953 5.932637 5.294797 7.529859 38 H 3.739629 5.586159 5.062893 5.681446 3.225780 39 H 4.611148 7.202873 3.373265 7.385165 4.187168 40 H 4.582927 8.531903 2.162931 10.015561 5.868362 41 H 5.565565 9.383883 2.145005 9.806255 5.254041 42 H 1.081372 6.875449 4.811132 8.376842 3.149190 43 H 7.546425 1.080707 9.799691 2.937995 8.440585 44 H 3.132690 8.505747 5.764470 8.850390 1.081016 45 H 8.995798 2.702502 11.293058 2.164383 9.474817 46 H 7.868043 4.051507 8.925671 2.148249 7.689491 47 H 10.909947 5.048715 13.172160 3.409707 11.037647 48 H 10.018181 5.899592 11.225716 3.410466 9.563460 26 27 28 29 30 26 C 0.000000 27 C 2.414921 0.000000 28 C 1.383390 2.789125 0.000000 29 C 2.789140 1.384586 2.428170 0.000000 30 C 2.413500 2.413475 1.404923 1.403701 0.000000 31 C 3.714530 3.714983 2.451247 2.450564 1.423314 32 H 6.801524 6.139112 8.069395 7.517463 8.391135 33 H 5.749234 5.240835 6.897569 6.478642 7.222904 34 H 6.983134 6.636958 8.248240 7.956809 8.688516 35 H 6.245505 4.596897 7.173847 5.788042 6.985784 36 H 7.692517 6.285007 8.739907 7.524544 8.674251 37 H 6.527259 5.373616 7.590025 6.619325 7.637693 38 H 6.928018 5.497599 7.832193 6.594334 7.693496 39 H 8.741040 7.056383 9.648963 8.146094 9.391509 40 H 11.162266 10.312907 12.410191 11.648988 12.642306 41 H 11.163365 9.506500 12.111683 10.596134 11.861084 42 H 9.278977 8.871076 10.479977 10.119740 10.872511 43 H 2.893257 4.318027 4.226212 5.310359 5.280257 44 H 9.868235 8.766471 10.701417 9.689971 10.626282 45 H 1.085475 3.404467 2.130735 3.874565 3.391273 46 H 3.394407 1.084493 3.873552 2.145878 3.399579 47 H 2.145963 3.873858 1.084743 3.410634 2.159845 48 H 3.874036 2.147674 3.410666 1.084910 2.158375 31 32 33 34 35 31 C 0.000000 32 H 9.786452 0.000000 33 H 8.549392 3.310778 0.000000 34 H 10.064638 2.564170 1.776540 0.000000 35 H 8.219323 3.060420 4.289059 4.716079 0.000000 36 H 9.944042 2.495788 4.741397 4.512518 1.773145 37 H 8.928469 2.486858 4.912357 4.842224 1.770599 38 H 8.880790 4.030810 2.562243 3.493713 3.466020 39 H 10.549918 4.312889 4.500857 4.652794 3.454761 40 H 14.001299 4.537647 6.138672 4.707989 6.435445 41 H 13.011381 5.811884 6.567277 6.204315 5.483004 42 H 12.190390 4.674566 3.655709 2.544614 6.693155 43 H 6.607612 5.156881 4.585056 5.191810 5.965084 44 H 11.683299 6.870286 4.781217 5.187415 7.118306 45 H 4.579903 6.829671 5.823057 6.889410 6.745137 46 H 4.593549 5.575360 4.871472 6.226074 3.671837 47 H 2.674578 8.946443 7.722699 9.034462 8.214998 48 H 2.673215 8.049150 7.050509 8.558881 5.969575 36 37 38 39 40 36 H 0.000000 37 H 1.770953 0.000000 38 H 3.970259 4.805696 0.000000 39 H 3.120771 4.649600 2.379901 0.000000 40 H 4.942299 6.182188 5.997150 4.953158 0.000000 41 H 4.480503 6.246270 4.716535 2.499001 4.300436 42 H 6.156892 6.977238 4.550123 5.269317 4.182647 43 H 6.855932 5.695890 6.558757 8.254272 9.371554 44 H 7.140555 8.291950 3.747647 4.555381 6.653896 45 H 8.034900 6.818702 7.355260 9.203932 11.169192 46 H 5.410028 4.670793 4.717411 6.089438 9.582197 47 H 9.745296 8.545360 8.813100 10.685199 13.297670 48 H 7.740895 6.968988 6.782979 8.170338 12.015031 41 42 43 44 45 41 H 0.000000 42 H 6.034858 0.000000 43 H 10.423280 7.524463 0.000000 44 H 5.465021 4.165666 9.283937 0.000000 45 H 11.570705 9.173314 2.215278 10.154463 0.000000 46 H 8.519322 8.402132 4.799696 8.142663 4.297921 47 H 13.146599 11.234263 4.669257 11.549937 2.454255 48 H 10.574116 10.632948 6.335625 9.840546 4.959440 46 47 48 46 H 0.000000 47 H 4.958294 0.000000 48 H 2.478771 4.305994 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): 0.2935198 0.0605471 0.0594144 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 3101.8034044576 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000077 -0.000053 0.000120 Rot= 1.000000 -0.000098 -0.000003 -0.000010 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 3042. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2094 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3125 591. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021788 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000022719 -0.000011789 -0.000030521 2 9 0.000008632 -0.000004219 -0.000010130 3 9 0.000010279 0.000004007 0.000005571 4 8 0.000018939 -0.000001029 -0.000011192 5 7 0.000017081 0.000009859 0.000030974 6 7 0.000003990 0.000001805 0.000011046 7 7 -0.000016773 -0.000005844 -0.000022682 8 7 0.000016400 -0.000025146 -0.000007657 9 7 -0.000017020 -0.000004993 0.000006012 10 6 0.000027929 -0.000016199 -0.000007159 11 6 -0.000007741 0.000020794 -0.000010259 12 6 -0.000002889 0.000006105 0.000012745 13 6 -0.000023279 -0.000001118 -0.000018502 14 6 0.000001086 -0.000017382 -0.000016452 15 6 0.000006695 0.000007401 0.000031796 16 6 -0.000012227 -0.000010740 0.000019011 17 6 -0.000000088 0.000003006 0.000004414 18 6 -0.000026816 -0.000012865 -0.000006627 19 6 0.000021162 0.000005580 0.000007714 20 6 -0.000013377 -0.000003605 0.000004781 21 6 -0.000008230 -0.000012345 -0.000001945 22 6 0.000024940 0.000006458 0.000009059 23 6 -0.000011676 0.000005067 -0.000031328 24 6 0.000017864 -0.000001812 0.000007951 25 6 -0.000005676 0.000030102 0.000025715 26 6 0.000008361 0.000002570 -0.000006155 27 6 0.000002307 0.000005589 -0.000032620 28 6 -0.000018662 -0.000006454 0.000012194 29 6 -0.000005897 -0.000001025 0.000025458 30 6 -0.000000901 -0.000000152 -0.000018813 31 6 0.000017891 0.000014724 0.000002490 32 1 -0.000007472 -0.000003636 0.000005812 33 1 0.000001201 -0.000007486 0.000003716 34 1 -0.000007880 -0.000004797 0.000001595 35 1 -0.000000716 0.000007428 0.000002090 36 1 0.000001374 0.000002490 -0.000002672 37 1 -0.000001645 0.000003376 -0.000006061 38 1 -0.000002105 0.000010509 -0.000005029 39 1 0.000003941 0.000001478 0.000006237 40 1 -0.000002653 -0.000003097 -0.000002909 41 1 -0.000000594 0.000004946 -0.000002326 42 1 -0.000004366 0.000000402 0.000006214 43 1 0.000005484 -0.000002936 -0.000004272 44 1 0.000001505 0.000001833 0.000005303 45 1 -0.000002918 -0.000003734 0.000006464 46 1 0.000002259 0.000003636 0.000003851 47 1 0.000004986 -0.000001090 0.000004347 48 1 0.000000013 0.000004326 -0.000007251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032620 RMS 0.000012160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030954 RMS 0.000007464 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= -1.59D-07 DEPred=-2.05D-07 R= 7.73D-01 Trust test= 7.73D-01 RLast= 8.48D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00240 0.00456 0.00489 0.00703 Eigenvalues --- 0.00985 0.01024 0.01294 0.01433 0.01564 Eigenvalues --- 0.01674 0.01802 0.01815 0.02010 0.02029 Eigenvalues --- 0.02041 0.02101 0.02119 0.02128 0.02156 Eigenvalues --- 0.02171 0.02172 0.02190 0.02208 0.02213 Eigenvalues --- 0.02232 0.02235 0.02257 0.02262 0.02272 Eigenvalues --- 0.02352 0.02438 0.02458 0.02503 0.02809 Eigenvalues --- 0.02857 0.03693 0.03981 0.04935 0.05041 Eigenvalues --- 0.05429 0.05635 0.05670 0.05852 0.06210 Eigenvalues --- 0.06673 0.07511 0.08426 0.09295 0.12702 Eigenvalues --- 0.14977 0.15852 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16014 0.16039 0.16134 0.16149 0.16967 Eigenvalues --- 0.17306 0.18919 0.19363 0.22006 0.22171 Eigenvalues --- 0.22541 0.22878 0.22972 0.23509 0.23819 Eigenvalues --- 0.24180 0.24303 0.24500 0.24918 0.24983 Eigenvalues --- 0.25017 0.25121 0.25592 0.26096 0.26732 Eigenvalues --- 0.27648 0.28135 0.28999 0.29741 0.30118 Eigenvalues --- 0.31787 0.32682 0.33069 0.33581 0.34335 Eigenvalues --- 0.34392 0.34509 0.34593 0.34838 0.35180 Eigenvalues --- 0.35304 0.35377 0.35405 0.35464 0.35537 Eigenvalues --- 0.35635 0.35776 0.35802 0.35931 0.36161 Eigenvalues --- 0.36708 0.39090 0.41425 0.41873 0.42254 Eigenvalues --- 0.42793 0.42935 0.44635 0.45171 0.45956 Eigenvalues --- 0.46562 0.46761 0.47053 0.47160 0.47584 Eigenvalues --- 0.47746 0.48147 0.48649 0.50333 0.52087 Eigenvalues --- 0.52181 0.53107 0.54510 0.55938 0.59257 Eigenvalues --- 0.61868 0.64340 1.22050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.05606640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90989 0.39493 0.00620 -0.66995 0.12811 RFO-DIIS coefs: 0.47349 -0.35561 0.10695 0.04947 -0.04346 Iteration 1 RMS(Cart)= 0.00062736 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31779 -0.00002 -0.00005 -0.00003 -0.00007 3.31771 R2 3.23191 0.00002 -0.00001 0.00006 0.00005 3.23197 R3 2.56429 -0.00001 -0.00002 0.00001 -0.00001 2.56428 R4 2.54031 -0.00001 0.00004 -0.00005 -0.00001 2.54030 R5 2.66889 0.00003 0.00003 0.00001 0.00004 2.66893 R6 1.84055 0.00001 0.00001 0.00000 0.00001 1.84056 R7 2.57212 0.00002 0.00001 0.00003 0.00004 2.57216 R8 2.73802 0.00000 0.00003 -0.00002 0.00001 2.73803 R9 2.54281 -0.00000 -0.00003 0.00002 -0.00001 2.54280 R10 2.45938 -0.00001 0.00000 -0.00001 -0.00001 2.45937 R11 2.60410 -0.00001 -0.00001 -0.00002 -0.00003 2.60407 R12 2.50937 0.00001 -0.00001 0.00002 0.00001 2.50938 R13 2.50475 -0.00001 0.00000 -0.00002 -0.00001 2.50474 R14 2.56187 -0.00001 -0.00000 -0.00002 -0.00002 2.56185 R15 2.21008 -0.00002 -0.00001 -0.00001 -0.00002 2.21006 R16 2.94476 -0.00002 -0.00009 0.00004 -0.00005 2.94471 R17 2.92143 0.00002 -0.00001 0.00006 0.00005 2.92149 R18 2.89025 0.00002 -0.00007 0.00013 0.00007 2.89032 R19 2.88154 0.00001 -0.00000 0.00003 0.00002 2.88156 R20 2.83736 0.00001 -0.00001 0.00003 0.00002 2.83738 R21 2.07082 0.00001 0.00002 0.00000 0.00002 2.07084 R22 2.06686 -0.00000 0.00001 -0.00001 -0.00000 2.06685 R23 2.06102 0.00000 0.00002 -0.00000 0.00001 2.06104 R24 2.63647 -0.00000 -0.00001 0.00002 0.00002 2.63649 R25 2.63929 -0.00001 -0.00003 0.00001 -0.00002 2.63926 R26 2.06169 -0.00000 -0.00001 0.00000 -0.00001 2.06168 R27 2.06543 -0.00000 0.00002 -0.00001 0.00000 2.06543 R28 2.06389 -0.00000 0.00001 -0.00002 -0.00000 2.06389 R29 2.61740 -0.00001 0.00002 -0.00004 -0.00001 2.61739 R30 2.62887 0.00001 0.00002 0.00001 0.00002 2.62889 R31 2.04989 -0.00000 0.00000 -0.00001 -0.00000 2.04989 R32 2.60159 -0.00000 0.00001 -0.00001 0.00000 2.60160 R33 2.76626 0.00001 0.00000 0.00001 0.00001 2.76628 R34 2.62165 0.00002 -0.00002 0.00004 0.00002 2.62166 R35 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04610 R36 2.62031 -0.00001 -0.00001 -0.00001 -0.00002 2.62029 R37 2.04784 0.00000 -0.00001 0.00001 0.00000 2.04784 R38 2.04350 0.00000 0.00001 0.00000 0.00001 2.04351 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65436 -0.00000 -0.00001 0.00000 -0.00001 2.65436 R41 2.65331 0.00002 -0.00003 0.00005 0.00002 2.65333 R42 2.04282 0.00000 0.00000 0.00000 0.00001 2.04283 R43 2.61423 -0.00001 0.00000 -0.00002 -0.00002 2.61421 R44 2.05125 0.00001 0.00001 0.00001 0.00002 2.05127 R45 2.61649 -0.00001 0.00002 -0.00004 -0.00001 2.61647 R46 2.04939 -0.00000 0.00000 -0.00001 -0.00000 2.04939 R47 2.65492 0.00001 -0.00003 0.00004 0.00001 2.65493 R48 2.04987 0.00001 0.00000 0.00001 0.00002 2.04988 R49 2.65261 -0.00000 -0.00001 0.00000 -0.00001 2.65260 R50 2.05018 0.00001 -0.00000 0.00002 0.00002 2.05020 R51 2.68967 -0.00000 0.00003 -0.00002 0.00001 2.68968 A1 1.55802 0.00000 -0.00000 0.00002 0.00002 1.55803 A2 1.86431 0.00001 0.00001 0.00003 0.00004 1.86435 A3 2.09116 0.00002 -0.00002 0.00006 0.00004 2.09121 A4 1.91220 -0.00001 0.00000 -0.00002 -0.00001 1.91219 A5 2.26736 -0.00002 -0.00002 -0.00006 -0.00007 2.26729 A6 1.95061 0.00000 -0.00000 0.00001 0.00000 1.95061 A7 1.78030 -0.00000 -0.00002 0.00003 0.00001 1.78031 A8 1.78545 0.00002 -0.00003 0.00006 0.00004 1.78549 A9 1.86453 0.00000 0.00004 -0.00002 0.00003 1.86456 A10 1.89855 0.00001 0.00010 -0.00005 0.00005 1.89860 A11 1.93283 0.00001 0.00001 0.00008 0.00009 1.93292 A12 1.92268 -0.00001 -0.00005 -0.00000 -0.00006 1.92262 A13 1.91549 -0.00000 -0.00001 -0.00002 -0.00004 1.91545 A14 1.92871 -0.00000 -0.00008 0.00001 -0.00007 1.92864 A15 1.93839 0.00000 0.00000 -0.00001 -0.00000 1.93839 A16 1.95792 -0.00000 -0.00001 0.00003 0.00001 1.95794 A17 1.84967 -0.00000 0.00001 -0.00001 -0.00001 1.84967 A18 1.92991 0.00000 0.00007 -0.00003 0.00004 1.92994 A19 1.90609 0.00000 -0.00003 0.00003 -0.00001 1.90608 A20 1.87856 -0.00000 -0.00004 -0.00000 -0.00004 1.87852 A21 1.93237 0.00003 0.00001 0.00007 0.00008 1.93245 A22 1.89970 -0.00000 0.00005 -0.00002 0.00003 1.89973 A23 1.87579 -0.00001 -0.00008 0.00002 -0.00005 1.87573 A24 1.89817 -0.00001 0.00007 -0.00005 0.00002 1.89820 A25 1.95725 -0.00001 -0.00007 -0.00001 -0.00008 1.95717 A26 1.89958 0.00000 0.00002 -0.00002 0.00001 1.89958 A27 2.14029 -0.00003 -0.00007 -0.00000 -0.00007 2.14022 A28 2.11316 0.00003 0.00004 0.00002 0.00006 2.11322 A29 2.02969 0.00001 0.00002 -0.00001 0.00001 2.02970 A30 1.92684 -0.00001 0.00001 -0.00006 -0.00005 1.92679 A31 1.93251 0.00000 -0.00000 -0.00001 -0.00001 1.93249 A32 1.92702 0.00000 0.00002 0.00001 0.00003 1.92704 A33 1.89475 0.00000 -0.00002 0.00003 0.00000 1.89476 A34 1.89180 0.00000 0.00000 0.00002 0.00003 1.89183 A35 1.88985 -0.00000 -0.00001 0.00002 0.00001 1.88985 A36 1.98691 0.00000 0.00002 -0.00001 0.00001 1.98691 A37 2.11144 0.00000 -0.00007 0.00006 -0.00000 2.11144 A38 2.18483 -0.00001 0.00005 -0.00005 -0.00000 2.18483 A39 2.07744 -0.00001 -0.00002 0.00001 -0.00001 2.07743 A40 2.04528 0.00001 0.00003 -0.00000 0.00003 2.04531 A41 2.16039 -0.00000 -0.00001 -0.00001 -0.00002 2.16037 A42 2.13354 -0.00000 -0.00002 0.00002 0.00001 2.13355 A43 2.05753 -0.00001 0.00003 -0.00006 -0.00003 2.05750 A44 2.09210 0.00001 -0.00001 0.00004 0.00003 2.09212 A45 2.00119 0.00000 -0.00002 0.00003 0.00002 2.00120 A46 2.08213 0.00000 -0.00001 0.00000 -0.00000 2.08213 A47 2.19986 -0.00001 0.00002 -0.00003 -0.00001 2.19985 A48 2.04534 0.00000 -0.00001 0.00003 0.00002 2.04535 A49 2.11274 -0.00000 -0.00002 0.00001 -0.00000 2.11274 A50 2.12510 -0.00000 0.00003 -0.00004 -0.00001 2.12509 A51 2.06620 -0.00000 -0.00000 -0.00001 -0.00001 2.06619 A52 2.12205 0.00000 -0.00001 0.00002 0.00001 2.12206 A53 2.09493 0.00000 0.00001 -0.00000 0.00000 2.09494 A54 1.93119 -0.00000 0.00002 -0.00002 -0.00001 1.93119 A55 2.13634 0.00001 0.00003 0.00001 0.00005 2.13639 A56 2.21560 -0.00000 -0.00005 0.00001 -0.00004 2.21556 A57 1.92802 -0.00001 0.00001 -0.00005 -0.00005 1.92798 A58 2.10396 0.00001 -0.00000 0.00006 0.00006 2.10402 A59 2.25113 -0.00000 -0.00001 -0.00001 -0.00002 2.25112 A60 2.06811 -0.00001 -0.00000 -0.00002 -0.00002 2.06809 A61 2.08387 0.00001 -0.00001 0.00003 0.00002 2.08389 A62 2.13121 -0.00000 0.00002 -0.00002 0.00000 2.13121 A63 2.12119 -0.00001 0.00002 -0.00004 -0.00002 2.12117 A64 2.09224 0.00000 0.00001 -0.00001 0.00001 2.09224 A65 2.06976 0.00001 -0.00003 0.00005 0.00002 2.06977 A66 2.01539 -0.00001 0.00002 -0.00005 -0.00003 2.01536 A67 2.11550 0.00000 0.00001 0.00001 0.00001 2.11551 A68 2.15227 0.00001 -0.00003 0.00004 0.00002 2.15228 A69 2.11163 -0.00000 0.00001 -0.00002 -0.00001 2.11162 A70 2.09766 -0.00000 -0.00001 0.00000 -0.00001 2.09766 A71 2.07390 0.00000 -0.00001 0.00002 0.00001 2.07391 A72 2.11137 -0.00001 0.00001 -0.00004 -0.00003 2.11135 A73 2.07356 0.00000 -0.00000 0.00001 0.00000 2.07356 A74 2.09825 0.00001 -0.00001 0.00003 0.00002 2.09827 A75 2.09257 0.00000 0.00003 -0.00002 0.00001 2.09258 A76 2.09983 0.00000 -0.00000 0.00000 0.00000 2.09983 A77 2.09079 -0.00000 -0.00002 0.00001 -0.00001 2.09078 A78 2.09257 0.00000 0.00002 0.00000 0.00003 2.09260 A79 2.10065 -0.00000 -0.00000 -0.00002 -0.00002 2.10063 A80 2.08996 -0.00000 -0.00002 0.00001 -0.00001 2.08995 A81 2.08847 -0.00000 -0.00004 0.00003 -0.00002 2.08845 A82 2.09709 -0.00000 0.00003 -0.00002 0.00001 2.09710 A83 2.09762 0.00000 0.00002 -0.00001 0.00001 2.09763 A84 3.14214 0.00001 -0.00016 0.00021 0.00005 3.14219 A85 3.14205 0.00001 0.00010 -0.00006 0.00004 3.14209 D1 0.00797 0.00000 0.00003 0.00008 0.00011 0.00808 D2 -3.12971 0.00000 0.00005 0.00001 0.00005 -3.12966 D3 -0.00642 -0.00000 -0.00006 -0.00006 -0.00012 -0.00654 D4 -3.13636 -0.00000 0.00006 -0.00006 -0.00000 -3.13636 D5 -2.88019 0.00000 0.00008 -0.00005 0.00004 -2.88016 D6 -0.80511 -0.00001 0.00009 -0.00008 0.00001 -0.80510 D7 1.31774 -0.00000 0.00007 -0.00005 0.00001 1.31776 D8 3.00454 0.00000 -0.00002 -0.00000 -0.00002 3.00451 D9 0.01557 0.00001 0.00017 0.00008 0.00025 0.01582 D10 -1.03735 -0.00000 -0.00016 0.00012 -0.00004 -1.03740 D11 1.04822 0.00001 -0.00005 0.00009 0.00005 1.04827 D12 3.10279 0.00000 -0.00003 0.00007 0.00004 3.10284 D13 1.91637 -0.00001 -0.00040 0.00003 -0.00037 1.91599 D14 -2.28125 -0.00000 -0.00028 -0.00000 -0.00028 -2.28153 D15 -0.22667 -0.00000 -0.00027 -0.00002 -0.00029 -0.22696 D16 -0.02240 -0.00001 -0.00015 0.00005 -0.00011 -0.02251 D17 3.12924 -0.00000 -0.00008 -0.00001 -0.00010 3.12915 D18 -2.99116 -0.00000 0.00006 0.00013 0.00019 -2.99097 D19 0.16049 0.00000 0.00013 0.00006 0.00020 0.16068 D20 -0.00708 -0.00000 0.00000 -0.00007 -0.00007 -0.00715 D21 3.13042 0.00000 -0.00001 0.00001 -0.00001 3.13041 D22 0.00199 -0.00000 -0.00005 0.00002 -0.00003 0.00196 D23 3.13948 -0.00000 -0.00012 0.00011 -0.00001 3.13947 D24 -0.00432 -0.00001 -0.00014 -0.00018 -0.00033 -0.00465 D25 3.12852 -0.00000 -0.00004 -0.00001 -0.00006 3.12846 D26 0.01818 -0.00000 0.00006 -0.00015 -0.00009 0.01809 D27 -3.13404 -0.00001 -0.00001 -0.00008 -0.00010 -3.13413 D28 -0.00845 0.00001 0.00006 0.00021 0.00027 -0.00819 D29 -3.14109 -0.00000 -0.00004 0.00004 -0.00001 -3.14110 D30 -0.95209 -0.00000 0.00028 0.00001 0.00029 -0.95180 D31 1.21756 0.00000 0.00037 -0.00001 0.00035 1.21792 D32 -3.02017 -0.00000 0.00031 -0.00001 0.00030 -3.01987 D33 -3.01143 -0.00001 0.00017 0.00008 0.00025 -3.01118 D34 -0.84177 -0.00000 0.00026 0.00005 0.00031 -0.84146 D35 1.20368 -0.00001 0.00020 0.00006 0.00026 1.20394 D36 1.14433 0.00001 0.00032 0.00008 0.00040 1.14473 D37 -2.96920 0.00001 0.00040 0.00006 0.00046 -2.96875 D38 -0.92376 0.00001 0.00035 0.00006 0.00041 -0.92335 D39 1.28098 0.00001 -0.00003 -0.00000 -0.00004 1.28094 D40 -0.80551 -0.00000 -0.00014 0.00001 -0.00013 -0.80564 D41 -2.90724 0.00000 -0.00017 0.00007 -0.00011 -2.90734 D42 -2.96396 0.00001 0.00004 -0.00005 -0.00001 -2.96397 D43 1.23274 0.00000 -0.00006 -0.00004 -0.00010 1.23263 D44 -0.86899 0.00001 -0.00009 0.00002 -0.00008 -0.86907 D45 -0.84439 -0.00000 -0.00006 -0.00008 -0.00014 -0.84452 D46 -2.93087 -0.00001 -0.00017 -0.00007 -0.00023 -2.93111 D47 1.25059 -0.00001 -0.00020 -0.00001 -0.00021 1.25038 D48 -3.05526 -0.00000 -0.00021 0.00006 -0.00016 -3.05542 D49 0.07525 -0.00000 -0.00031 0.00005 -0.00026 0.07500 D50 1.17358 -0.00001 -0.00027 0.00004 -0.00022 1.17336 D51 -1.97908 -0.00001 -0.00036 0.00004 -0.00032 -1.97941 D52 -0.95024 0.00001 -0.00014 0.00006 -0.00008 -0.95033 D53 2.18028 0.00001 -0.00024 0.00005 -0.00018 2.18009 D54 1.11670 -0.00000 0.00004 0.00003 0.00006 1.11676 D55 -0.98212 0.00000 0.00006 0.00004 0.00010 -0.98202 D56 -3.07491 -0.00000 0.00006 0.00002 0.00008 -3.07483 D57 -1.06876 -0.00000 -0.00000 0.00002 0.00002 -1.06874 D58 3.11561 0.00000 0.00002 0.00003 0.00005 3.11566 D59 1.02282 -0.00000 0.00002 0.00001 0.00004 1.02285 D60 -3.13277 -0.00000 0.00003 0.00002 0.00005 -3.13272 D61 1.05160 0.00000 0.00005 0.00004 0.00009 1.05169 D62 -1.04119 -0.00000 0.00005 0.00002 0.00007 -1.04112 D63 1.77958 -0.00000 0.00024 0.00006 0.00030 1.77988 D64 -1.35764 -0.00000 0.00026 -0.00002 0.00024 -1.35741 D65 -2.32925 0.00000 0.00029 0.00005 0.00034 -2.32891 D66 0.81672 -0.00000 0.00031 -0.00003 0.00027 0.81699 D67 -0.24852 0.00000 0.00027 0.00006 0.00033 -0.24819 D68 2.89745 0.00000 0.00028 -0.00002 0.00026 2.89771 D69 -0.00018 -0.00000 -0.00015 0.00003 -0.00012 -0.00030 D70 3.12810 -0.00000 -0.00009 -0.00008 -0.00017 3.12793 D71 -3.13119 -0.00000 -0.00006 0.00004 -0.00003 -3.13122 D72 -0.00291 -0.00000 0.00000 -0.00008 -0.00008 -0.00299 D73 -3.13069 0.00000 0.00011 0.00002 0.00013 -3.13056 D74 0.01684 0.00000 0.00009 0.00005 0.00014 0.01698 D75 0.00050 0.00000 0.00002 0.00002 0.00004 0.00054 D76 -3.13515 0.00000 -0.00000 0.00005 0.00005 -3.13511 D77 3.13211 0.00000 0.00004 -0.00003 0.00000 3.13211 D78 -0.00730 0.00000 0.00004 -0.00005 -0.00002 -0.00732 D79 0.00360 0.00000 -0.00003 0.00008 0.00005 0.00365 D80 -3.13581 0.00000 -0.00003 0.00006 0.00003 -3.13578 D81 0.00103 0.00000 -0.00002 0.00005 0.00003 0.00105 D82 -3.14032 -0.00000 -0.00004 0.00001 -0.00002 -3.14035 D83 3.13656 0.00000 0.00000 0.00001 0.00002 3.13658 D84 -0.00479 -0.00000 -0.00001 -0.00002 -0.00003 -0.00482 D85 0.00404 0.00000 0.00007 0.00004 0.00011 0.00415 D86 3.13272 0.00000 -0.00006 0.00004 -0.00002 3.13270 D87 -3.13313 0.00000 0.00015 -0.00006 0.00009 -3.13304 D88 -0.00445 -0.00000 0.00002 -0.00006 -0.00004 -0.00448 D89 3.13385 -0.00000 -0.00042 -0.00010 -0.00052 3.13333 D90 -0.00818 -0.00000 -0.00047 -0.00001 -0.00048 -0.00866 D91 -0.01236 -0.00000 -0.00050 0.00000 -0.00050 -0.01285 D92 3.12880 0.00000 -0.00055 0.00009 -0.00046 3.12834 D93 3.14122 0.00000 0.00001 0.00002 0.00003 3.14124 D94 -0.00189 0.00000 0.00003 -0.00001 0.00002 -0.00187 D95 -0.00258 0.00000 0.00000 0.00004 0.00004 -0.00254 D96 3.13751 0.00000 0.00003 0.00001 0.00004 3.13754 D97 3.13976 -0.00000 0.00002 -0.00008 -0.00006 3.13970 D98 -0.00031 -0.00000 -0.00001 -0.00005 -0.00006 -0.00037 D99 -0.00207 -0.00000 0.00004 -0.00005 -0.00001 -0.00209 D100 3.14104 -0.00000 0.00001 -0.00002 -0.00001 3.14104 D101 3.13958 0.00000 -0.00006 0.00004 -0.00002 3.13956 D102 -0.00263 -0.00000 -0.00007 0.00002 -0.00005 -0.00268 D103 -0.00159 -0.00000 -0.00001 -0.00004 -0.00005 -0.00164 D104 3.13939 -0.00000 -0.00002 -0.00006 -0.00009 3.13930 D105 -3.13931 0.00000 0.00005 -0.00003 0.00002 -3.13929 D106 0.00218 0.00000 0.00004 -0.00002 0.00002 0.00220 D107 0.00186 0.00000 -0.00000 0.00005 0.00005 0.00192 D108 -3.13983 0.00000 -0.00001 0.00006 0.00005 -3.13978 D109 0.00020 0.00000 0.00001 0.00001 0.00002 0.00022 D110 -3.14138 0.00000 0.00001 -0.00001 -0.00000 -3.14138 D111 -3.14078 0.00000 0.00003 0.00003 0.00005 -3.14073 D112 0.00082 0.00000 0.00002 0.00001 0.00003 0.00085 D113 -0.00075 -0.00000 0.00001 -0.00003 -0.00002 -0.00077 D114 3.14070 -0.00000 -0.00001 -0.00002 -0.00002 3.14068 D115 3.14094 -0.00000 0.00002 -0.00004 -0.00002 3.14093 D116 -0.00079 -0.00000 -0.00000 -0.00002 -0.00002 -0.00081 D117 0.00094 -0.00000 -0.00001 0.00002 0.00001 0.00096 D118 -3.14060 -0.00000 -0.00000 -0.00000 -0.00001 -3.14060 D119 -3.14066 0.00000 0.00000 0.00003 0.00003 -3.14063 D120 0.00099 -0.00000 0.00000 0.00001 0.00001 0.00100 D121 -0.00067 0.00000 -0.00001 -0.00001 -0.00001 -0.00068 D122 3.14087 0.00000 -0.00001 0.00001 0.00001 3.14088 D123 3.14106 0.00000 0.00001 -0.00002 -0.00001 3.14106 D124 -0.00058 0.00000 0.00001 -0.00000 0.00001 -0.00057 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002914 0.000006 NO RMS Displacement 0.000627 0.000004 NO Predicted change in Energy=-4.460698D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762519 -1.454842 2.590487 2 9 0 -3.562034 -1.048296 1.718484 3 9 0 -6.947402 -0.993159 -1.523219 4 8 0 -0.807658 0.399178 -1.193784 5 7 0 -2.257882 1.996777 0.867793 6 7 0 1.601025 -1.023045 0.195973 7 7 0 -2.031161 2.791102 -0.214017 8 7 0 -3.939318 3.410155 0.846784 9 7 0 8.794877 0.585720 -1.736396 10 6 0 -1.524052 -0.145447 -0.105274 11 6 0 -0.842112 -1.500534 0.250967 12 6 0 -1.429089 0.829437 1.090826 13 6 0 -2.985880 -0.386675 -0.485022 14 6 0 -0.760235 -2.410445 -0.969911 15 6 0 0.517619 -1.308500 0.858164 16 6 0 -3.939428 -0.824827 0.434360 17 6 0 -3.439002 -0.162449 -1.786944 18 6 0 2.690574 -0.894639 1.029833 19 6 0 -5.271842 -1.035889 0.120476 20 6 0 -4.765523 -0.361519 -2.155744 21 6 0 -3.401272 2.371530 1.470150 22 6 0 2.418666 -1.092447 2.364844 23 6 0 -5.660135 -0.796296 -1.189675 24 6 0 3.998813 -0.576530 0.455225 25 6 0 -3.068910 3.618509 -0.171460 26 6 0 5.138494 -0.425296 1.262209 27 6 0 4.132650 -0.416466 -0.933267 28 6 0 6.369898 -0.126948 0.706899 29 6 0 5.359679 -0.118134 -1.501117 30 6 0 6.491512 0.029113 -0.684030 31 6 0 7.756041 0.334909 -1.261345 32 1 0 -1.480495 -1.969631 1.008122 33 1 0 -0.389330 1.150250 1.201407 34 1 0 -1.756578 0.368704 2.023564 35 1 0 -0.120878 -1.965316 -1.733689 36 1 0 -1.752516 -2.573048 -1.398333 37 1 0 -0.342884 -3.381300 -0.694091 38 1 0 -1.068146 1.335153 -1.262583 39 1 0 -2.717712 0.172898 -2.524490 40 1 0 -5.976040 -1.371796 0.871221 41 1 0 -5.105355 -0.185276 -3.169546 42 1 0 -3.785291 1.869970 2.347843 43 1 0 3.092912 -1.055855 3.208636 44 1 0 -3.189232 4.404269 -0.904062 45 1 0 5.064184 -0.541305 2.338917 46 1 0 3.254653 -0.530775 -1.559506 47 1 0 7.242970 -0.012743 1.340450 48 1 0 5.451905 0.002575 -2.575349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430285 0.000000 3 F 8.750921 4.687473 0.000000 4 O 4.497061 4.261816 6.304252 0.000000 5 N 4.899406 3.420082 6.053780 2.984220 0.000000 6 N 2.573566 5.382923 8.719641 3.123443 4.945891 7 N 5.804993 4.562796 6.340668 2.859756 1.361127 8 N 6.986843 4.558507 5.835637 4.799708 2.196658 9 N 9.349042 12.934429 15.822695 9.619662 11.442743 10 C 3.769622 2.880035 5.669384 1.412335 2.464648 11 C 2.837302 3.123476 6.378067 2.386923 3.823097 12 C 3.502865 2.910204 6.372351 2.406396 1.448905 13 C 4.964900 2.371736 4.139968 2.421685 2.835653 14 C 3.988532 4.114972 6.371491 2.818927 5.004369 15 C 1.755658 4.177491 7.842001 2.980438 4.316058 16 C 5.210961 1.356959 3.592821 3.735911 3.313142 17 C 6.203625 3.617718 3.615038 2.755220 3.620073 18 C 2.543003 6.292293 9.970876 4.342356 5.733564 19 C 6.533758 2.340348 2.347565 4.869870 4.340449 20 C 7.367585 4.114570 2.357892 4.143515 4.581659 21 C 5.764845 3.432597 5.732052 4.208747 1.345591 22 C 1.710283 6.015688 10.141506 5.029707 5.801256 23 C 7.481563 3.594847 1.344271 4.997570 4.858987 24 C 3.975472 7.680156 11.131372 5.174302 6.777784 25 C 6.931601 5.059064 6.175552 4.064787 2.089934 26 C 4.687584 8.734730 12.415715 6.486014 7.792842 27 C 4.985263 8.163280 11.110723 5.013959 7.064450 28 C 6.062500 10.025740 13.530493 7.443569 8.886770 29 C 6.297769 9.530372 12.338169 6.196621 8.252988 30 C 6.763575 10.392626 13.503840 7.326301 9.101195 31 C 8.182247 11.785222 14.765622 8.564206 10.371773 32 H 2.792848 2.384591 6.103135 3.303386 4.044306 33 H 3.169039 3.894486 7.417958 2.544808 2.078315 34 H 3.161103 2.315304 6.432651 3.354505 2.058576 35 H 4.442912 4.959836 6.898610 2.520713 5.199296 36 H 4.846284 3.913282 5.431252 3.125495 5.125819 37 H 3.965048 4.650414 7.071799 3.841578 5.918650 38 H 5.097211 4.559283 6.328872 0.973980 2.528185 39 H 6.397229 4.495222 4.500279 2.338864 3.878860 40 H 6.954923 2.578746 2.611562 5.840614 5.017170 41 H 8.319959 5.198026 2.599270 4.766069 5.400885 42 H 5.638779 2.993696 5.760346 4.855167 2.130635 43 H 2.443774 6.819744 11.099653 6.059115 6.590077 44 H 7.883997 6.061947 6.606015 4.668682 3.130958 45 H 4.404788 8.663349 12.625311 6.916864 7.887884 46 H 4.928192 7.581574 10.212593 4.183412 6.532101 47 H 6.755627 10.861095 14.509600 8.450126 9.722539 48 H 7.127431 10.039543 12.483641 6.422472 8.675995 6 7 8 9 10 6 N 0.000000 7 N 5.282858 0.000000 8 N 7.125463 2.269270 0.000000 9 N 7.620609 11.152778 13.296991 0.000000 10 C 3.259913 2.981997 4.402526 10.472605 0.000000 11 C 2.489968 4.477521 5.836313 10.058510 1.558272 12 C 3.662519 2.431715 3.608450 10.610470 1.545985 13 C 4.680643 3.329144 4.135053 11.886872 1.529490 14 C 2.976527 5.407654 6.876506 10.043140 2.541895 15 C 1.301442 4.944956 6.490772 8.878784 2.539552 16 C 5.549121 4.139664 4.255016 12.994782 2.566478 17 C 5.484019 3.630370 4.466580 12.256840 2.548595 18 C 1.378015 6.117731 7.906973 6.863381 4.428637 19 C 6.873294 5.025909 4.697919 14.281113 3.858728 20 C 6.819173 4.602832 4.891147 13.599910 3.841647 21 C 6.178159 2.211258 1.325451 12.736448 3.512989 22 C 2.318913 6.444645 7.937373 7.764823 4.747981 23 C 7.395666 5.195266 4.980222 14.531216 4.325126 24 C 2.452748 6.938979 8.891620 5.399654 5.567946 25 C 6.594491 1.327906 1.355671 12.344888 4.069193 26 C 3.742706 7.995525 9.863566 4.835589 6.807190 27 C 2.837647 6.985584 9.108692 4.835882 5.723399 28 C 4.879158 8.940968 10.900028 3.515411 7.935642 29 C 4.222138 8.046415 10.219237 3.514449 7.023878 30 C 5.079203 8.971369 11.071452 2.592832 8.038326 31 C 6.469314 10.144905 12.275291 1.169513 9.364153 32 H 3.324362 4.945850 5.917257 10.938258 2.137568 33 H 3.113780 2.718718 4.223191 9.659143 2.161907 34 H 4.068237 3.309105 3.924231 11.203464 2.202355 35 H 2.752530 5.346223 7.080608 9.273537 2.816479 36 H 4.023749 5.500396 6.754359 11.015425 2.759971 37 H 3.183138 6.417110 7.837888 10.016104 3.494654 38 H 3.848761 2.036339 4.122947 9.902796 1.933750 39 H 5.242394 3.558740 4.830904 11.546914 2.716390 40 H 7.615084 5.836911 5.197681 15.126518 4.719923 41 H 7.550106 5.200446 5.515222 13.995170 4.713500 42 H 6.481704 3.238608 2.156170 13.288752 3.897806 43 H 3.361985 7.264280 8.658860 7.724022 5.755623 44 H 7.322048 2.102284 2.148570 12.605276 4.910276 45 H 4.100945 8.244170 9.945026 5.638832 7.038155 46 H 2.461406 6.386317 8.548356 5.654373 5.009919 47 H 5.844833 9.812616 11.704850 3.497650 8.886417 48 H 4.854008 8.327548 10.560193 3.495620 7.401834 11 12 13 14 15 11 C 0.000000 12 C 2.545323 0.000000 13 C 2.525491 2.527017 0.000000 14 C 1.524856 3.897542 3.047009 0.000000 15 C 1.501477 2.900789 3.863731 2.487780 0.000000 16 C 3.175466 3.077229 1.395169 3.820136 4.503201 17 C 3.561937 3.647622 1.396638 3.591215 4.895394 18 C 3.667916 4.466294 5.897028 4.266699 2.218667 19 C 4.455944 4.380384 2.452291 4.840759 5.842633 20 C 4.741599 4.805245 2.441121 4.652593 6.155648 21 C 4.798811 2.532083 3.406308 5.982997 5.410625 22 C 3.907389 4.485754 6.150526 4.791986 2.435312 23 C 5.077868 5.073996 2.795705 5.163603 6.528449 24 C 4.932551 5.642947 7.050251 5.295544 3.580063 25 C 5.598364 3.472938 4.018297 6.505058 6.180512 26 C 6.160065 6.688563 8.310220 6.611972 4.721841 27 C 5.227415 6.048319 7.132691 5.283712 4.131996 28 C 7.355794 7.866783 9.434973 7.672343 5.972279 29 C 6.591133 7.328262 8.411475 6.556692 5.516223 30 C 7.549575 8.156381 9.488595 7.656435 6.313079 31 C 8.920996 9.494413 10.794083 8.952589 7.719317 32 H 1.095842 2.800761 2.646018 2.150746 2.109987 33 H 2.852193 1.093732 3.456624 4.186973 2.643072 34 H 2.733569 1.090653 2.893921 4.204433 3.056656 35 H 2.162189 4.183293 3.501359 1.090996 2.748960 36 H 2.167789 4.228169 2.671246 1.092981 3.441565 37 H 2.163248 4.700646 3.999615 1.092162 2.728820 38 H 3.222274 2.434042 2.692024 3.769611 3.741807 39 H 3.744518 3.893854 2.131776 3.594732 4.909608 40 H 5.172863 5.056522 3.427961 5.627894 6.493981 41 H 5.621837 5.717983 3.426282 5.354422 7.007276 42 H 4.941608 2.866093 3.708993 6.203258 5.553094 43 H 4.942667 5.337410 7.144412 5.843108 3.495809 44 H 6.458311 4.456131 4.813532 7.234964 7.034339 45 H 6.337506 6.752723 8.532413 6.954558 4.842775 46 H 4.582765 5.550845 6.333998 4.472148 3.733810 47 H 8.292711 8.716433 10.397189 8.668219 6.865998 48 H 7.061307 7.840448 8.701563 6.854982 6.152650 16 17 18 19 20 16 C 0.000000 17 C 2.371363 0.000000 18 C 6.657056 6.785428 0.000000 19 C 1.385062 2.785758 8.015419 0.000000 20 C 2.757848 1.391150 8.125607 2.427408 0.000000 21 C 3.402817 4.126879 6.926206 4.114748 4.741080 22 C 6.650095 7.239787 1.376705 8.011511 8.519539 23 C 2.366249 2.385775 8.641193 1.387325 1.386597 24 C 7.942151 7.779452 1.463850 9.288063 9.147511 25 C 4.568156 4.128244 7.415069 5.157669 4.759884 26 C 9.124343 9.107133 2.503317 10.490542 10.477405 27 C 8.197293 7.623857 2.482336 9.483592 8.981923 28 C 10.336514 10.121020 3.772408 11.691885 11.499884 29 C 9.524646 8.803434 3.759360 10.793566 10.149260 30 C 10.525423 9.993410 4.270571 11.838833 11.359550 31 C 11.874528 11.218405 5.693878 13.172481 12.572769 32 H 2.772387 3.861871 4.307423 4.004260 4.836060 33 H 4.134306 4.466981 3.700921 5.457705 5.719001 34 H 2.952104 4.199124 4.728710 4.236945 5.201306 35 H 4.536792 3.776654 4.085053 5.552855 4.931837 36 H 3.346286 2.967531 5.334237 4.129806 3.813494 37 H 4.554568 4.597964 4.284537 5.518976 5.551147 38 H 3.973587 2.852845 4.935090 5.020533 4.164976 39 H 3.353035 1.084755 6.559146 3.870477 2.148279 40 H 2.153557 3.868452 8.681188 1.082750 3.412994 41 H 3.841425 2.165373 8.883382 3.402279 1.083671 42 H 3.308641 4.620293 7.163592 3.951584 5.120810 43 H 7.563319 8.271632 2.221497 8.916627 9.540108 44 H 5.449552 4.657981 8.148036 5.914580 5.173407 45 H 9.207212 9.458881 2.733601 10.582983 10.810061 46 H 7.471063 6.707639 2.674931 8.705091 8.044089 47 H 11.248401 11.131376 4.647423 12.615692 12.511951 48 H 9.896469 8.927321 4.628961 11.106063 10.232520 21 22 23 24 25 21 C 0.000000 22 C 6.831640 0.000000 23 C 4.712987 8.831157 0.000000 24 C 8.030093 2.531735 9.800472 0.000000 25 C 2.088134 7.664166 5.219359 8.242802 0.000000 26 C 8.988497 3.009711 11.079700 1.404624 9.261168 27 C 8.385065 3.777860 9.803501 1.404081 8.289983 28 C 10.114382 4.392402 12.196996 2.426419 10.192696 29 C 9.580246 4.954240 11.045053 2.426800 9.315126 30 C 10.392045 5.209760 12.190139 2.806823 10.224879 31 C 11.665956 6.608643 13.463971 4.230142 11.364393 32 H 4.769542 4.220617 4.865841 5.680602 5.928050 33 H 3.261218 3.777317 6.106365 4.774344 3.893226 34 H 2.650018 4.436677 5.188438 6.039675 4.135405 35 H 6.311402 4.899914 5.687348 4.867434 6.504656 36 H 5.949406 5.809685 4.297659 6.363925 6.447750 37 H 6.865328 4.714032 5.933043 5.295091 7.530052 38 H 3.739703 5.586531 5.063077 5.681502 3.226037 39 H 4.610681 7.203407 3.373266 7.385936 4.187161 40 H 4.582644 8.531122 2.162936 10.015148 5.868708 41 H 5.564883 9.384206 2.144998 9.807033 5.253989 42 H 1.081378 6.874976 4.810203 8.376135 3.149203 43 H 7.546107 1.080708 9.799405 2.937972 8.440543 44 H 3.132710 8.505772 5.764791 8.850086 1.081019 45 H 8.994627 2.702442 11.292785 2.164383 9.473819 46 H 7.867880 4.051528 8.926406 2.148257 7.689647 47 H 10.908780 5.048668 13.172153 3.409698 11.036608 48 H 10.017822 5.899586 11.226563 3.410457 9.563364 26 27 28 29 30 26 C 0.000000 27 C 2.414936 0.000000 28 C 1.383378 2.789130 0.000000 29 C 2.789130 1.384578 2.428159 0.000000 30 C 2.413502 2.413481 1.404930 1.403696 0.000000 31 C 3.714538 3.714992 2.451263 2.450569 1.423319 32 H 6.801511 6.139113 8.069380 7.517467 8.391142 33 H 5.748294 5.240204 6.896589 6.477927 7.222037 34 H 6.982272 6.636440 8.247356 7.956224 8.687772 35 H 6.245643 4.596967 7.173997 5.788149 6.985931 36 H 7.692681 6.285086 8.740080 7.524658 8.674414 37 H 6.527678 5.373811 7.590456 6.619575 7.638062 38 H 6.927925 5.497717 7.832056 6.594382 7.693432 39 H 8.741676 7.057393 9.649686 8.147161 9.392432 40 H 11.161613 10.312829 12.409627 11.648956 12.642041 41 H 11.163982 9.507634 12.112458 10.597409 11.862170 42 H 9.277973 8.870584 10.478943 10.119166 10.871692 43 H 2.893197 4.318013 4.226132 5.310304 5.280198 44 H 9.867546 8.766430 10.700659 9.689813 10.625781 45 H 1.085486 3.404486 2.130742 3.874565 3.391290 46 H 3.394416 1.084491 3.873554 2.145883 3.399587 47 H 2.145959 3.873871 1.084751 3.410630 2.159852 48 H 3.874035 2.147665 3.410666 1.084919 2.158373 31 32 33 34 35 31 C 0.000000 32 H 9.786470 0.000000 33 H 8.548509 3.310839 0.000000 34 H 10.063880 2.564206 1.776548 0.000000 35 H 8.219489 3.060410 4.288777 4.715942 0.000000 36 H 9.944226 2.495824 4.741294 4.512571 1.773145 37 H 8.928862 2.486865 4.912231 4.842180 1.770611 38 H 8.880696 4.030847 2.562465 3.493812 3.465884 39 H 10.550890 4.312828 4.500987 4.652624 3.455557 40 H 14.001097 4.537187 6.138491 4.707557 6.435895 41 H 13.012583 5.811750 6.567324 6.203997 5.484089 42 H 12.189544 4.674342 3.655798 2.544530 6.693000 43 H 6.607551 5.156869 4.584962 5.191466 5.965076 44 H 11.682737 6.870432 4.781327 5.187415 7.118616 45 H 4.579927 6.829638 5.822036 6.888422 6.745279 46 H 4.593561 5.575361 4.871048 6.225744 3.671846 47 H 2.674592 8.946435 7.721651 9.033494 8.215177 48 H 2.673217 8.049164 7.049899 8.558404 5.969665 36 37 38 39 40 36 H 0.000000 37 H 1.770957 0.000000 38 H 3.969990 4.805634 0.000000 39 H 3.120906 4.650000 2.379982 0.000000 40 H 4.942878 6.182294 5.997342 4.953144 0.000000 41 H 4.481091 6.246885 4.716701 2.499044 4.300433 42 H 6.156819 6.977060 4.550174 5.268720 4.181966 43 H 6.855961 5.695934 6.559201 8.254812 9.370657 44 H 7.140827 8.292218 3.747935 4.555504 6.654386 45 H 8.035074 6.819171 7.355091 9.204386 11.168276 46 H 5.410045 4.670836 4.717674 6.090607 9.582351 47 H 9.745504 8.545860 8.812903 10.685851 13.296971 48 H 7.740987 6.969170 6.783081 8.171551 12.015227 41 42 43 44 45 41 H 0.000000 42 H 6.033920 0.000000 43 H 10.423564 7.524035 0.000000 44 H 5.465151 4.165674 9.283996 0.000000 45 H 11.571060 9.172107 2.215195 10.153546 0.000000 46 H 8.520641 8.401891 4.799693 8.142968 4.297931 47 H 13.147279 11.233076 4.669174 11.548969 2.454266 48 H 10.575637 10.632534 6.335582 9.840598 4.959450 46 47 48 46 H 0.000000 47 H 4.958304 0.000000 48 H 2.478773 4.305999 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): 0.2935471 0.0605503 0.0594133 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 3101.8152669489 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000012 -0.000035 0.000071 Rot= 1.000000 -0.000015 -0.000003 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021792 A.U. after 7 cycles NFock= 7 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 -0.000012112 -0.000000342 -0.000012304 2 9 -0.000000038 -0.000005925 -0.000004655 3 9 0.000009962 0.000003118 0.000002882 4 8 -0.000003723 0.000001530 -0.000000203 5 7 0.000012142 -0.000005492 -0.000000749 6 7 0.000007070 0.000004875 -0.000003644 7 7 0.000010601 0.000006287 0.000002448 8 7 0.000011973 0.000003430 0.000014898 9 7 0.000000350 0.000000564 0.000000359 10 6 0.000013540 -0.000002200 -0.000002512 11 6 -0.000004699 0.000003310 -0.000001829 12 6 -0.000007229 0.000004699 0.000007606 13 6 -0.000005320 0.000003652 -0.000010795 14 6 0.000000661 -0.000007506 -0.000010879 15 6 0.000000411 -0.000006419 0.000018765 16 6 -0.000009446 -0.000002843 0.000007847 17 6 0.000000893 0.000002112 0.000002674 18 6 -0.000016340 -0.000003780 -0.000004315 19 6 0.000015746 0.000001301 0.000007236 20 6 -0.000002371 0.000002407 0.000000961 21 6 -0.000015942 -0.000007737 -0.000002520 22 6 0.000013075 -0.000004589 0.000002356 23 6 -0.000013041 0.000002067 -0.000018126 24 6 0.000008017 0.000001772 0.000004574 25 6 -0.000017118 -0.000010604 0.000005071 26 6 0.000002937 -0.000001335 0.000001771 27 6 0.000000876 0.000003014 -0.000015356 28 6 -0.000000815 -0.000002226 0.000008629 29 6 -0.000002081 0.000001431 0.000006217 30 6 0.000000789 0.000000609 -0.000008609 31 6 -0.000004115 0.000006537 0.000007997 32 1 -0.000000191 0.000000012 -0.000002357 33 1 0.000001165 -0.000004635 0.000001737 34 1 -0.000000783 -0.000002412 -0.000001137 35 1 0.000001048 0.000004755 -0.000001646 36 1 0.000001429 0.000002865 -0.000002778 37 1 -0.000000998 0.000003051 -0.000004621 38 1 -0.000002084 0.000002199 0.000000742 39 1 0.000003934 0.000004734 0.000001425 40 1 -0.000002496 -0.000002469 -0.000003736 41 1 0.000000581 0.000004508 -0.000001949 42 1 -0.000000047 -0.000000673 0.000003219 43 1 0.000000646 -0.000005878 -0.000002962 44 1 0.000001931 -0.000000199 0.000006557 45 1 -0.000001212 -0.000003333 -0.000000762 46 1 0.000001608 0.000002942 0.000002469 47 1 0.000000729 -0.000001480 0.000001316 48 1 0.000000088 0.000004298 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018765 RMS 0.000006269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010758 RMS 0.000002871 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= -3.98D-08 DEPred=-4.46D-08 R= 8.92D-01 Trust test= 8.92D-01 RLast= 2.00D-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 --- 0.00125 0.00221 0.00458 0.00494 0.00702 Eigenvalues --- 0.00974 0.01026 0.01292 0.01438 0.01562 Eigenvalues --- 0.01650 0.01799 0.01832 0.02024 0.02031 Eigenvalues --- 0.02042 0.02104 0.02119 0.02128 0.02148 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02226 0.02236 0.02256 0.02260 0.02271 Eigenvalues --- 0.02357 0.02420 0.02462 0.02722 0.02815 Eigenvalues --- 0.03567 0.03827 0.04033 0.04945 0.05028 Eigenvalues --- 0.05431 0.05630 0.05670 0.05845 0.06374 Eigenvalues --- 0.07229 0.07495 0.08311 0.09281 0.12774 Eigenvalues --- 0.14912 0.15557 0.15962 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16010 0.16050 0.16139 0.16163 0.17072 Eigenvalues --- 0.17328 0.18937 0.19264 0.21732 0.22040 Eigenvalues --- 0.22542 0.22838 0.23238 0.23386 0.23829 Eigenvalues --- 0.24176 0.24288 0.24488 0.24900 0.24971 Eigenvalues --- 0.25014 0.25174 0.25721 0.26080 0.26779 Eigenvalues --- 0.27620 0.28281 0.28996 0.30046 0.30795 Eigenvalues --- 0.31108 0.32405 0.32902 0.33451 0.34346 Eigenvalues --- 0.34399 0.34520 0.34598 0.34841 0.35267 Eigenvalues --- 0.35302 0.35379 0.35407 0.35509 0.35565 Eigenvalues --- 0.35645 0.35782 0.35828 0.35931 0.36146 Eigenvalues --- 0.36747 0.39678 0.41421 0.41988 0.42250 Eigenvalues --- 0.42844 0.43070 0.44666 0.45088 0.45984 Eigenvalues --- 0.46605 0.46697 0.46807 0.47063 0.47528 Eigenvalues --- 0.47833 0.48417 0.48523 0.50942 0.51292 Eigenvalues --- 0.52141 0.52924 0.54529 0.55944 0.59522 Eigenvalues --- 0.62009 0.64899 1.22144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.20524509D-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: 1.24719 -0.14632 -0.12872 0.02786 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033792 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31771 -0.00001 -0.00002 -0.00004 -0.00006 3.31765 R2 3.23197 0.00001 0.00001 0.00003 0.00004 3.23200 R3 2.56428 -0.00000 -0.00000 -0.00001 -0.00001 2.56427 R4 2.54030 -0.00001 0.00001 -0.00002 -0.00001 2.54029 R5 2.66893 -0.00000 0.00001 0.00000 0.00001 2.66894 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57216 0.00000 0.00002 -0.00000 0.00002 2.57217 R8 2.73803 -0.00001 0.00001 -0.00002 -0.00001 2.73802 R9 2.54280 0.00001 -0.00001 0.00001 0.00001 2.54280 R10 2.45937 0.00001 -0.00000 0.00001 0.00001 2.45937 R11 2.60407 -0.00001 -0.00001 -0.00001 -0.00002 2.60405 R12 2.50938 0.00000 -0.00000 0.00001 0.00001 2.50939 R13 2.50474 -0.00001 0.00000 -0.00002 -0.00002 2.50472 R14 2.56185 -0.00000 -0.00000 -0.00001 -0.00001 2.56184 R15 2.21006 0.00000 -0.00001 0.00000 -0.00000 2.21005 R16 2.94471 -0.00000 -0.00002 -0.00002 -0.00004 2.94467 R17 2.92149 0.00000 0.00001 -0.00000 0.00001 2.92150 R18 2.89032 0.00000 0.00001 0.00000 0.00002 2.89033 R19 2.88156 0.00001 0.00001 0.00002 0.00002 2.88158 R20 2.83738 0.00000 0.00000 0.00001 0.00001 2.83739 R21 2.07084 -0.00000 0.00001 -0.00000 0.00000 2.07084 R22 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 R23 2.06104 -0.00000 0.00001 -0.00000 0.00001 2.06104 R24 2.63649 0.00000 0.00001 0.00001 0.00001 2.63650 R25 2.63926 -0.00000 -0.00001 -0.00001 -0.00002 2.63924 R26 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R28 2.06389 -0.00000 0.00000 -0.00001 -0.00001 2.06388 R29 2.61739 -0.00001 0.00000 -0.00002 -0.00002 2.61737 R30 2.62889 0.00000 0.00001 0.00000 0.00001 2.62891 R31 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76628 0.00001 -0.00000 0.00002 0.00002 2.76630 R34 2.62166 0.00001 -0.00000 0.00002 0.00002 2.62169 R35 2.04610 0.00000 0.00000 0.00000 0.00000 2.04610 R36 2.62029 -0.00000 -0.00001 -0.00000 -0.00001 2.62028 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 0.00001 -0.00000 0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65436 0.00000 -0.00000 0.00000 -0.00000 2.65435 R41 2.65333 0.00001 -0.00000 0.00002 0.00002 2.65334 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61421 -0.00000 -0.00000 -0.00001 -0.00001 2.61420 R44 2.05127 -0.00000 0.00001 -0.00000 0.00000 2.05128 R45 2.61647 -0.00000 -0.00000 -0.00001 -0.00001 2.61646 R46 2.04939 -0.00000 0.00000 -0.00001 -0.00001 2.04938 R47 2.65493 0.00001 -0.00000 0.00001 0.00001 2.65494 R48 2.04988 0.00000 0.00000 0.00000 0.00001 2.04989 R49 2.65260 -0.00000 -0.00000 -0.00000 -0.00000 2.65260 R50 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R51 2.68968 -0.00001 0.00001 -0.00001 -0.00000 2.68968 A1 1.55803 -0.00000 0.00000 0.00000 0.00001 1.55804 A2 1.86435 -0.00000 0.00002 -0.00001 0.00001 1.86436 A3 2.09121 0.00000 0.00001 0.00001 0.00002 2.09122 A4 1.91219 0.00000 -0.00001 0.00001 0.00000 1.91219 A5 2.26729 -0.00001 -0.00002 -0.00003 -0.00005 2.26724 A6 1.95061 -0.00000 -0.00000 -0.00001 -0.00001 1.95060 A7 1.78031 -0.00001 0.00001 -0.00003 -0.00002 1.78028 A8 1.78549 0.00000 0.00002 -0.00002 -0.00000 1.78549 A9 1.86456 0.00000 0.00001 0.00004 0.00005 1.86460 A10 1.89860 0.00000 0.00001 0.00003 0.00004 1.89864 A11 1.93292 -0.00000 0.00001 -0.00002 -0.00001 1.93292 A12 1.92262 -0.00000 -0.00001 -0.00001 -0.00002 1.92261 A13 1.91545 0.00000 0.00001 0.00000 0.00001 1.91546 A14 1.92864 0.00000 -0.00003 -0.00004 -0.00007 1.92857 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.95794 -0.00000 0.00001 -0.00000 0.00001 1.95794 A17 1.84967 -0.00000 0.00001 -0.00001 -0.00000 1.84966 A18 1.92994 -0.00000 0.00002 0.00000 0.00002 1.92996 A19 1.90608 0.00000 -0.00001 0.00001 0.00000 1.90608 A20 1.87852 -0.00000 -0.00002 -0.00000 -0.00003 1.87850 A21 1.93245 -0.00000 0.00002 -0.00004 -0.00001 1.93243 A22 1.89973 0.00000 -0.00000 0.00005 0.00005 1.89977 A23 1.87573 0.00000 -0.00001 -0.00002 -0.00002 1.87571 A24 1.89820 -0.00000 0.00001 -0.00000 0.00001 1.89821 A25 1.95717 0.00000 -0.00003 -0.00000 -0.00003 1.95714 A26 1.89958 -0.00000 0.00001 0.00001 0.00001 1.89960 A27 2.14022 0.00000 -0.00001 -0.00002 -0.00003 2.14019 A28 2.11322 -0.00001 0.00001 -0.00000 0.00001 2.11323 A29 2.02970 0.00000 0.00000 0.00002 0.00002 2.02972 A30 1.92679 -0.00000 -0.00001 -0.00002 -0.00003 1.92676 A31 1.93249 -0.00000 -0.00000 -0.00001 -0.00001 1.93248 A32 1.92704 -0.00000 0.00001 -0.00001 0.00001 1.92705 A33 1.89476 0.00000 -0.00001 0.00001 0.00001 1.89476 A34 1.89183 0.00000 0.00001 0.00001 0.00002 1.89185 A35 1.88985 0.00000 -0.00000 0.00001 0.00001 1.88986 A36 1.98691 0.00000 0.00000 0.00001 0.00002 1.98693 A37 2.11144 0.00000 -0.00002 0.00002 -0.00001 2.11143 A38 2.18483 -0.00001 0.00002 -0.00003 -0.00001 2.18482 A39 2.07743 0.00000 0.00000 -0.00000 0.00000 2.07744 A40 2.04531 0.00000 0.00000 0.00002 0.00002 2.04534 A41 2.16037 -0.00000 -0.00001 -0.00002 -0.00003 2.16034 A42 2.13355 0.00000 0.00000 -0.00000 0.00000 2.13355 A43 2.05750 -0.00000 -0.00000 -0.00002 -0.00002 2.05748 A44 2.09212 0.00000 0.00000 0.00002 0.00002 2.09214 A45 2.00120 0.00000 0.00000 0.00001 0.00001 2.00122 A46 2.08213 0.00000 -0.00001 0.00001 0.00001 2.08213 A47 2.19985 -0.00000 0.00000 -0.00002 -0.00002 2.19983 A48 2.04535 0.00000 0.00000 0.00001 0.00001 2.04537 A49 2.11274 0.00000 -0.00001 0.00001 0.00000 2.11274 A50 2.12509 -0.00000 0.00000 -0.00002 -0.00002 2.12508 A51 2.06619 -0.00000 -0.00000 -0.00001 -0.00001 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A54 1.93119 -0.00000 -0.00000 0.00000 -0.00000 1.93118 A55 2.13639 0.00000 0.00002 0.00001 0.00003 2.13642 A56 2.21556 -0.00000 -0.00002 -0.00001 -0.00003 2.21553 A57 1.92798 -0.00000 -0.00001 -0.00001 -0.00002 1.92795 A58 2.10402 0.00000 0.00002 0.00001 0.00003 2.10405 A59 2.25112 0.00000 -0.00001 -0.00000 -0.00001 2.25111 A60 2.06809 -0.00000 -0.00000 -0.00001 -0.00002 2.06807 A61 2.08389 0.00000 0.00000 0.00001 0.00002 2.08390 A62 2.13121 -0.00000 0.00000 -0.00000 0.00000 2.13121 A63 2.12117 -0.00000 -0.00000 -0.00001 -0.00001 2.12116 A64 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A65 2.06977 0.00000 0.00000 0.00001 0.00001 2.06978 A66 2.01536 0.00000 -0.00001 0.00003 0.00002 2.01538 A67 2.11551 -0.00000 0.00001 -0.00003 -0.00002 2.11549 A68 2.15228 -0.00000 0.00000 -0.00000 0.00000 2.15228 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11162 A70 2.09766 -0.00000 -0.00000 -0.00000 -0.00001 2.09765 A71 2.07391 0.00000 0.00000 0.00001 0.00001 2.07392 A72 2.11135 -0.00000 -0.00001 -0.00001 -0.00002 2.11133 A73 2.07356 0.00000 0.00000 -0.00000 -0.00000 2.07356 A74 2.09827 0.00000 0.00001 0.00001 0.00002 2.09829 A75 2.09258 -0.00000 0.00001 -0.00001 -0.00000 2.09257 A76 2.09983 0.00000 -0.00000 0.00001 0.00001 2.09983 A77 2.09078 0.00000 -0.00001 0.00000 -0.00000 2.09078 A78 2.09260 0.00000 0.00001 0.00000 0.00001 2.09261 A79 2.10063 -0.00000 -0.00001 -0.00000 -0.00001 2.10062 A80 2.08995 0.00000 -0.00000 0.00000 -0.00000 2.08995 A81 2.08845 0.00000 -0.00001 0.00001 -0.00000 2.08845 A82 2.09710 -0.00000 0.00001 -0.00001 -0.00000 2.09710 A83 2.09763 -0.00000 0.00000 -0.00000 0.00000 2.09763 A84 3.14219 0.00000 0.00001 0.00004 0.00005 3.14224 A85 3.14209 0.00001 0.00005 0.00016 0.00020 3.14230 D1 0.00808 -0.00000 -0.00001 -0.00008 -0.00009 0.00799 D2 -3.12966 -0.00000 0.00001 -0.00008 -0.00007 -3.12973 D3 -0.00654 0.00000 0.00001 0.00007 0.00008 -0.00646 D4 -3.13636 0.00000 0.00003 0.00005 0.00008 -3.13628 D5 -2.88016 -0.00000 0.00011 -0.00013 -0.00002 -2.88018 D6 -0.80510 -0.00000 0.00011 -0.00010 0.00001 -0.80509 D7 1.31776 -0.00000 0.00009 -0.00015 -0.00006 1.31770 D8 3.00451 -0.00000 -0.00009 -0.00009 -0.00018 3.00433 D9 0.01582 -0.00000 0.00003 -0.00003 -0.00000 0.01582 D10 -1.03740 0.00000 -0.00006 0.00009 0.00003 -1.03737 D11 1.04827 -0.00000 -0.00003 0.00010 0.00006 1.04833 D12 3.10284 0.00000 -0.00003 0.00012 0.00009 3.10293 D13 1.91599 0.00000 -0.00021 0.00003 -0.00019 1.91581 D14 -2.28153 -0.00000 -0.00018 0.00003 -0.00015 -2.28168 D15 -0.22696 0.00000 -0.00018 0.00006 -0.00012 -0.22708 D16 -0.02251 -0.00000 0.00000 -0.00018 -0.00017 -0.02268 D17 3.12915 0.00000 -0.00001 0.00007 0.00006 3.12921 D18 -2.99097 -0.00000 0.00014 -0.00012 0.00002 -2.99095 D19 0.16068 0.00000 0.00013 0.00012 0.00025 0.16094 D20 -0.00715 0.00000 0.00000 0.00007 0.00007 -0.00707 D21 3.13041 0.00000 -0.00001 0.00007 0.00005 3.13046 D22 0.00196 -0.00000 0.00001 -0.00002 -0.00001 0.00195 D23 3.13947 -0.00000 -0.00002 -0.00004 -0.00005 3.13941 D24 -0.00465 0.00001 -0.00005 0.00023 0.00018 -0.00447 D25 3.12846 -0.00000 -0.00001 -0.00005 -0.00006 3.12840 D26 0.01809 0.00001 -0.00003 0.00029 0.00026 0.01835 D27 -3.13413 0.00000 -0.00002 0.00004 0.00002 -3.13412 D28 -0.00819 -0.00001 0.00006 -0.00034 -0.00028 -0.00846 D29 -3.14110 -0.00000 0.00001 -0.00005 -0.00003 -3.14113 D30 -0.95180 0.00000 0.00014 0.00002 0.00016 -0.95164 D31 1.21792 0.00000 0.00017 0.00002 0.00019 1.21810 D32 -3.01987 0.00000 0.00015 0.00001 0.00016 -3.01971 D33 -3.01118 -0.00000 0.00013 -0.00004 0.00009 -3.01109 D34 -0.84146 -0.00000 0.00015 -0.00003 0.00012 -0.84134 D35 1.20394 -0.00000 0.00014 -0.00004 0.00009 1.20403 D36 1.14473 0.00000 0.00016 0.00002 0.00018 1.14491 D37 -2.96875 0.00000 0.00019 0.00003 0.00021 -2.96853 D38 -0.92335 -0.00000 0.00017 0.00002 0.00018 -0.92316 D39 1.28094 -0.00000 -0.00006 -0.00001 -0.00007 1.28087 D40 -0.80564 -0.00000 -0.00008 -0.00005 -0.00013 -0.80577 D41 -2.90734 -0.00000 -0.00008 -0.00006 -0.00013 -2.90747 D42 -2.96397 0.00000 -0.00005 0.00005 0.00000 -2.96397 D43 1.23263 0.00000 -0.00007 0.00001 -0.00005 1.23258 D44 -0.86907 0.00000 -0.00007 0.00001 -0.00006 -0.86913 D45 -0.84452 0.00000 -0.00006 0.00002 -0.00004 -0.84456 D46 -2.93111 0.00000 -0.00008 -0.00002 -0.00010 -2.93120 D47 1.25038 0.00000 -0.00008 -0.00002 -0.00010 1.25028 D48 -3.05542 -0.00000 -0.00005 -0.00009 -0.00015 -3.05557 D49 0.07500 -0.00000 -0.00012 -0.00013 -0.00025 0.07475 D50 1.17336 -0.00000 -0.00007 -0.00014 -0.00021 1.17315 D51 -1.97941 -0.00000 -0.00014 -0.00017 -0.00031 -1.97972 D52 -0.95033 -0.00000 -0.00005 -0.00010 -0.00015 -0.95047 D53 2.18009 -0.00000 -0.00012 -0.00014 -0.00025 2.17984 D54 1.11676 0.00000 0.00005 0.00003 0.00009 1.11684 D55 -0.98202 0.00000 0.00007 0.00003 0.00010 -0.98192 D56 -3.07483 0.00000 0.00007 0.00003 0.00010 -3.07473 D57 -1.06874 0.00000 0.00003 0.00003 0.00006 -1.06868 D58 3.11566 0.00000 0.00005 0.00003 0.00008 3.11574 D59 1.02285 0.00000 0.00005 0.00003 0.00007 1.02293 D60 -3.13272 0.00000 0.00006 0.00002 0.00008 -3.13264 D61 1.05169 0.00000 0.00007 0.00002 0.00010 1.05179 D62 -1.04112 0.00000 0.00007 0.00002 0.00009 -1.04103 D63 1.77988 -0.00000 0.00026 -0.00006 0.00020 1.78007 D64 -1.35741 -0.00000 0.00027 -0.00006 0.00022 -1.35719 D65 -2.32891 0.00000 0.00027 -0.00006 0.00022 -2.32869 D66 0.81699 0.00000 0.00029 -0.00005 0.00024 0.81723 D67 -0.24819 0.00000 0.00026 -0.00004 0.00021 -0.24798 D68 2.89771 0.00000 0.00027 -0.00004 0.00024 2.89794 D69 -0.00030 -0.00000 -0.00005 -0.00008 -0.00013 -0.00043 D70 3.12793 -0.00000 -0.00008 -0.00003 -0.00010 3.12783 D71 -3.13122 -0.00000 0.00001 -0.00005 -0.00003 -3.13125 D72 -0.00299 -0.00000 -0.00001 0.00001 -0.00001 -0.00299 D73 -3.13056 0.00000 0.00007 0.00003 0.00010 -3.13046 D74 0.01698 -0.00000 0.00007 0.00002 0.00009 0.01708 D75 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00053 D76 -3.13511 -0.00000 0.00001 -0.00001 -0.00000 -3.13511 D77 3.13211 0.00000 -0.00002 0.00004 0.00003 3.13213 D78 -0.00732 0.00000 -0.00002 0.00003 0.00001 -0.00731 D79 0.00365 0.00000 0.00001 -0.00001 0.00000 0.00365 D80 -3.13578 -0.00000 0.00001 -0.00002 -0.00001 -3.13579 D81 0.00105 -0.00000 0.00001 0.00000 0.00001 0.00107 D82 -3.14035 -0.00000 -0.00001 0.00001 -0.00000 -3.14035 D83 3.13658 0.00000 0.00000 0.00001 0.00001 3.13659 D84 -0.00482 0.00000 -0.00001 0.00002 0.00000 -0.00482 D85 0.00415 -0.00000 -0.00001 -0.00005 -0.00006 0.00409 D86 3.13270 -0.00000 -0.00003 -0.00003 -0.00006 3.13264 D87 -3.13304 -0.00000 0.00001 -0.00002 -0.00001 -3.13305 D88 -0.00448 -0.00000 -0.00001 -0.00001 -0.00001 -0.00450 D89 3.13333 0.00000 -0.00026 -0.00002 -0.00028 3.13305 D90 -0.00866 -0.00000 -0.00025 -0.00004 -0.00029 -0.00895 D91 -0.01285 -0.00000 -0.00028 -0.00004 -0.00032 -0.01318 D92 3.12834 -0.00000 -0.00028 -0.00006 -0.00033 3.12800 D93 3.14124 0.00000 0.00001 0.00000 0.00001 3.14125 D94 -0.00187 0.00000 0.00001 0.00000 0.00001 -0.00186 D95 -0.00254 0.00000 0.00001 0.00002 0.00003 -0.00251 D96 3.13754 0.00000 0.00000 0.00002 0.00002 3.13757 D97 3.13970 -0.00000 -0.00002 0.00000 -0.00002 3.13968 D98 -0.00037 -0.00000 -0.00001 -0.00000 -0.00002 -0.00038 D99 -0.00209 -0.00000 -0.00000 -0.00001 -0.00001 -0.00209 D100 3.14104 -0.00000 0.00000 -0.00001 -0.00000 3.14103 D101 3.13956 -0.00000 -0.00002 -0.00001 -0.00003 3.13953 D102 -0.00268 -0.00000 -0.00003 -0.00002 -0.00005 -0.00273 D103 -0.00164 0.00000 -0.00002 0.00001 -0.00002 -0.00165 D104 3.13930 0.00000 -0.00004 0.00000 -0.00004 3.13926 D105 -3.13929 0.00000 0.00002 0.00001 0.00003 -3.13926 D106 0.00220 0.00000 0.00001 0.00001 0.00003 0.00223 D107 0.00192 -0.00000 0.00002 -0.00001 0.00002 0.00193 D108 -3.13978 -0.00000 0.00002 -0.00001 0.00002 -3.13977 D109 0.00022 0.00000 0.00001 0.00000 0.00001 0.00023 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14073 0.00000 0.00003 0.00000 0.00003 -3.14070 D112 0.00085 -0.00000 0.00002 0.00000 0.00002 0.00087 D113 -0.00077 -0.00000 -0.00001 -0.00000 -0.00001 -0.00078 D114 3.14068 -0.00000 -0.00001 -0.00000 -0.00001 3.14066 D115 3.14093 -0.00000 -0.00001 -0.00000 -0.00001 3.14092 D116 -0.00081 -0.00000 -0.00001 -0.00000 -0.00001 -0.00082 D117 0.00096 -0.00000 0.00001 -0.00001 -0.00000 0.00095 D118 -3.14060 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D119 -3.14063 -0.00000 0.00002 -0.00000 0.00001 -3.14061 D120 0.00100 0.00000 0.00001 0.00000 0.00001 0.00101 D121 -0.00068 0.00000 -0.00001 0.00001 -0.00000 -0.00068 D122 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D123 3.14106 0.00000 -0.00000 0.00001 0.00001 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00001 -0.00056 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001487 0.000006 NO RMS Displacement 0.000338 0.000004 NO Predicted change in Energy=-1.096248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762460 -1.455258 2.590320 2 9 0 -3.561606 -1.048684 1.718502 3 9 0 -6.947693 -0.992649 -1.522433 4 8 0 -0.807732 0.398990 -1.194136 5 7 0 -2.257661 1.996738 0.867516 6 7 0 1.601002 -1.022970 0.195921 7 7 0 -2.031005 2.790995 -0.214369 8 7 0 -3.939135 3.410063 0.846496 9 7 0 8.794929 0.585911 -1.736055 10 6 0 -1.523996 -0.145555 -0.105492 11 6 0 -0.842105 -1.500634 0.250784 12 6 0 -1.428908 0.829380 1.090563 13 6 0 -2.985902 -0.386708 -0.485019 14 6 0 -0.760220 -2.410577 -0.970083 15 6 0 0.517606 -1.308627 0.858048 16 6 0 -3.939280 -0.824936 0.434515 17 6 0 -3.439276 -0.162225 -1.786797 18 6 0 2.690532 -0.894722 1.029812 19 6 0 -5.271770 -1.035819 0.120871 20 6 0 -4.765897 -0.361118 -2.155356 21 6 0 -3.401100 2.371422 1.469828 22 6 0 2.418638 -1.092843 2.364782 23 6 0 -5.660332 -0.795967 -1.189165 24 6 0 3.998788 -0.576487 0.455285 25 6 0 -3.068855 3.618284 -0.171877 26 6 0 5.138379 -0.425084 1.262364 27 6 0 4.132720 -0.416487 -0.933213 28 6 0 6.369798 -0.126655 0.707147 29 6 0 5.359770 -0.118073 -1.500962 30 6 0 6.491518 0.029333 -0.683788 31 6 0 7.756064 0.335216 -1.261012 32 1 0 -1.480520 -1.969699 1.007934 33 1 0 -0.389119 1.150109 1.201108 34 1 0 -1.756425 0.368692 2.023316 35 1 0 -0.120762 -1.965497 -1.733803 36 1 0 -1.752487 -2.573075 -1.398578 37 1 0 -0.342992 -3.381470 -0.694220 38 1 0 -1.068212 1.334967 -1.262970 39 1 0 -2.718094 0.173187 -2.524423 40 1 0 -5.975845 -1.371804 0.871700 41 1 0 -5.105927 -0.184673 -3.169058 42 1 0 -3.785073 1.869952 2.347593 43 1 0 3.092901 -1.056467 3.208567 44 1 0 -3.189222 4.404001 -0.904516 45 1 0 5.063969 -0.541007 2.339077 46 1 0 3.254786 -0.530914 -1.559512 47 1 0 7.242808 -0.012313 1.340765 48 1 0 5.452081 0.002574 -2.575198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429776 0.000000 3 F 8.750726 4.687471 0.000000 4 O 4.497316 4.261812 6.304249 0.000000 5 N 4.899537 3.420387 6.053486 2.984209 0.000000 6 N 2.573553 5.382512 8.719739 3.123497 4.945600 7 N 5.805204 4.563098 6.340411 2.859725 1.361136 8 N 6.986935 4.558875 5.834991 4.799627 2.196653 9 N 9.349035 12.934057 15.823010 9.619757 11.442410 10 C 3.769696 2.880009 5.669372 1.412341 2.464636 11 C 2.837273 3.123162 6.378131 2.386953 3.823057 12 C 3.502990 2.910297 6.372168 2.406438 1.448899 13 C 4.964849 2.371740 4.139949 2.421692 2.835578 14 C 3.988441 4.114731 6.371847 2.818887 5.004351 15 C 1.755626 4.177071 7.842016 2.980594 4.315975 16 C 5.210678 1.356954 3.592815 3.735919 3.313183 17 C 6.203682 3.617719 3.615036 2.755218 3.619767 18 C 2.543000 6.291838 9.970904 4.342521 5.733366 19 C 6.533456 2.340353 2.347558 4.869862 4.340361 20 C 7.367586 4.114589 2.357893 4.143522 4.581320 21 C 5.764913 3.432889 5.731398 4.208652 1.345594 22 C 1.710303 6.015226 10.141431 5.030003 5.801300 23 C 7.481405 3.594863 1.344266 4.997566 4.858735 24 C 3.975479 7.679729 11.131487 5.174435 6.777505 25 C 6.931777 5.059340 6.174957 4.064670 2.089924 26 C 4.687578 8.734224 12.415730 6.486118 7.792466 27 C 4.985277 8.162960 11.111017 5.014095 7.064223 28 C 6.062489 10.025256 13.530578 7.443663 8.886369 29 C 6.297771 9.530055 12.338517 6.196740 8.252719 30 C 6.763571 10.392228 13.504079 7.326401 9.100843 31 C 8.182240 11.784835 14.765908 8.564295 10.371402 32 H 2.792769 2.384134 6.103062 3.303399 4.044291 33 H 3.169225 3.894491 7.417815 2.544919 2.078343 34 H 3.161181 2.315285 6.432329 3.354540 2.058554 35 H 4.442800 4.959674 6.899137 2.520708 5.199279 36 H 4.846213 3.913166 5.431689 3.125304 5.125775 37 H 3.964912 4.650010 7.072091 3.841585 5.918623 38 H 5.097506 4.559384 6.328777 0.973982 2.528182 39 H 6.397397 4.495208 4.500296 2.338831 3.878477 40 H 6.954522 2.578766 2.611535 5.840615 5.017170 41 H 8.320023 5.198046 2.599289 4.766073 5.400472 42 H 5.638794 2.994015 5.759666 4.855114 2.130655 43 H 2.443812 6.819297 11.099547 6.059463 6.590227 44 H 7.884199 6.062233 6.605435 4.668564 3.130945 45 H 4.404765 8.662758 12.625183 6.916940 7.887452 46 H 4.928206 7.581336 10.212989 4.183572 6.531964 47 H 6.755619 10.860575 14.509627 8.450212 9.722096 48 H 7.127440 10.039300 12.484117 6.422596 8.675776 6 7 8 9 10 6 N 0.000000 7 N 5.282627 0.000000 8 N 7.125177 2.269281 0.000000 9 N 7.620605 11.152524 13.296683 0.000000 10 C 3.259804 2.981985 4.402453 10.472535 0.000000 11 C 2.489968 4.477491 5.836215 10.058510 1.558251 12 C 3.662231 2.431728 3.608425 10.610179 1.545990 13 C 4.680620 3.329096 4.134859 11.886928 1.529499 14 C 2.976641 5.407620 6.876432 10.043233 2.541889 15 C 1.301445 4.944937 6.490663 8.878779 2.539545 16 C 5.548953 4.139749 4.254991 12.994690 2.566470 17 C 5.484200 3.630050 4.466020 12.257163 2.548599 18 C 1.378005 6.117631 7.906785 6.863378 4.428590 19 C 6.873194 5.025877 4.697692 14.281114 3.858707 20 C 6.819381 4.602486 4.890446 13.600319 3.841657 21 C 6.177845 2.211271 1.325443 12.736125 3.512880 22 C 2.318915 6.444807 7.937419 7.764803 4.748049 23 C 7.395739 5.195048 4.979671 14.531457 4.325119 24 C 2.452752 6.938788 8.891358 5.399640 5.567882 25 C 6.594246 1.327910 1.355665 12.344687 4.069088 26 C 3.742700 7.995247 9.863191 4.835596 6.807085 27 C 2.837668 6.985427 9.108495 4.835861 5.723369 28 C 4.879155 8.940658 10.899628 3.515430 7.935535 29 C 4.222154 8.046214 10.218999 3.514424 7.023840 30 C 5.079210 8.971094 11.071116 2.592827 8.038250 31 C 6.469321 10.144607 12.274932 1.169510 9.364074 32 H 3.324371 4.945833 5.917152 10.938257 2.137548 33 H 3.113400 2.718799 4.223239 9.658778 2.161919 34 H 4.067974 3.309105 3.924164 11.203175 2.202340 35 H 2.752574 5.346207 7.080576 9.273578 2.816496 36 H 4.023822 5.500288 6.754237 11.015492 2.759915 37 H 3.183392 6.417084 7.837791 10.016343 3.494641 38 H 3.848757 2.036309 4.122872 9.902850 1.933763 39 H 5.242676 3.558280 4.830259 11.547362 2.716375 40 H 7.614918 5.836968 5.197603 15.126428 4.719911 41 H 7.550412 5.199993 5.514363 13.995753 4.713512 42 H 6.481396 3.238629 2.156146 13.288393 3.897739 43 H 3.361981 7.264562 8.659029 7.723977 5.755735 44 H 7.321832 2.102275 2.148564 12.605124 4.910181 45 H 4.100920 8.243845 9.944577 5.638857 7.038009 46 H 2.461436 6.386241 8.548255 5.654348 5.009933 47 H 5.844832 9.812267 11.704392 3.497682 8.886296 48 H 4.854034 8.327388 10.560014 3.495580 7.401826 11 12 13 14 15 11 C 0.000000 12 C 2.545295 0.000000 13 C 2.525490 2.526966 0.000000 14 C 1.524867 3.897528 3.047129 0.000000 15 C 1.501483 2.900699 3.863720 2.487810 0.000000 16 C 3.175346 3.077195 1.395176 3.820155 4.503019 17 C 3.562073 3.647472 1.396627 3.591580 4.895544 18 C 3.667906 4.466095 5.897007 4.266742 2.218654 19 C 4.455880 4.380280 2.452272 4.840891 5.842494 20 C 4.741745 4.805077 2.441119 4.653020 6.155792 21 C 4.798681 2.532051 3.406039 5.982887 5.410480 22 C 3.907393 4.485775 6.150532 4.791960 2.435309 23 C 5.077924 5.073840 2.795691 5.163919 6.528462 24 C 4.932556 5.642687 7.050254 5.295632 3.580066 25 C 5.598248 3.472919 4.018072 6.504929 6.180445 26 C 6.160055 6.688232 8.310160 6.612070 4.721828 27 C 5.227437 6.048104 7.132780 5.283807 4.132019 28 C 7.355789 7.866437 9.434936 7.672455 5.972268 29 C 6.591156 7.328016 8.411573 6.556805 5.516240 30 C 7.549585 8.156073 9.488629 7.656554 6.313083 31 C 8.921008 9.494094 10.794127 8.952716 7.719321 32 H 1.095844 2.800773 2.645929 2.150758 2.109974 33 H 2.852148 1.093732 3.456605 4.186917 2.642958 34 H 2.733538 1.090655 2.893785 4.204427 3.056545 35 H 2.162179 4.183255 3.501580 1.090995 2.748943 36 H 2.167791 4.228146 2.671348 1.092981 3.441586 37 H 2.163259 4.700629 3.999667 1.092159 2.728890 38 H 3.222298 2.434099 2.692009 3.769581 3.741942 39 H 3.744701 3.893675 2.131754 3.595147 4.909851 40 H 5.172758 5.056456 3.427952 5.627963 6.493773 41 H 5.622032 5.717791 3.426279 5.354933 7.007494 42 H 4.941510 2.866083 3.708757 6.203196 5.552941 43 H 4.942675 5.337519 7.144438 5.843053 3.495807 44 H 6.458203 4.456116 4.813338 7.234834 7.034297 45 H 6.337472 6.752347 8.532276 6.954639 4.842737 46 H 4.582798 5.550701 6.334155 4.472229 3.733844 47 H 8.292705 8.716060 10.397123 8.668341 6.865987 48 H 7.061344 7.840243 8.701721 6.855098 6.152680 16 17 18 19 20 16 C 0.000000 17 C 2.371374 0.000000 18 C 6.656851 6.785600 0.000000 19 C 1.385053 2.785749 8.015256 0.000000 20 C 2.757872 1.391157 8.125783 2.427414 0.000000 21 C 3.402678 4.126310 6.925987 4.114411 4.740402 22 C 6.649874 7.239945 1.376708 8.011289 8.519660 23 C 2.366261 2.385767 8.641211 1.387337 1.386591 24 C 7.941982 7.779674 1.463860 9.287952 9.147760 25 C 4.568102 4.127642 7.414972 5.157442 4.759179 26 C 9.124095 9.107284 2.503317 10.490338 10.477575 27 C 8.197237 7.624196 2.482354 9.483623 8.982320 28 C 10.336297 10.121213 3.772405 11.691724 11.500113 29 C 9.524604 8.803798 3.759366 10.793621 10.149701 30 C 10.525299 9.993697 4.270573 11.838791 11.359901 31 C 11.874420 11.218714 5.693877 13.172464 12.573156 32 H 2.772146 3.861891 4.307404 4.004072 4.836076 33 H 4.134261 4.466906 3.700666 5.457607 5.718902 34 H 2.951931 4.198907 4.728497 4.236697 5.201043 35 H 4.536911 3.777185 4.085034 5.553107 4.932445 36 H 3.346384 2.967855 5.334263 4.130040 3.813935 37 H 4.554470 4.598285 4.284679 5.518995 5.551534 38 H 3.973622 2.852704 4.935232 5.020513 4.164845 39 H 3.353037 1.084757 6.559439 3.870470 2.148299 40 H 2.153553 3.868445 8.680939 1.082752 3.412994 41 H 3.841450 2.165381 8.883661 3.402291 1.083671 42 H 3.308484 4.619794 7.163339 3.951210 5.120180 43 H 7.563104 8.271799 2.221494 8.916390 9.540224 44 H 5.449530 4.657400 8.147981 5.914395 5.172705 45 H 9.206870 9.458936 2.733586 10.582664 10.810113 46 H 7.471090 6.708058 2.674946 8.705215 8.044576 47 H 11.248144 11.131533 4.647424 12.615481 12.512134 48 H 9.896505 8.927763 4.628973 11.106216 10.233064 21 22 23 24 25 21 C 0.000000 22 C 6.831649 0.000000 23 C 4.712401 8.831105 0.000000 24 C 8.029808 2.531734 9.800560 0.000000 25 C 2.088120 7.664328 5.218835 8.242633 0.000000 26 C 8.988114 3.009688 11.079697 1.404624 9.260915 27 C 8.384837 3.777871 9.803743 1.404089 8.289854 28 C 10.113977 4.392373 12.197049 2.426412 10.192420 29 C 9.579981 4.954232 11.045334 2.426792 9.314964 30 C 10.391695 5.209741 12.190323 2.806814 10.224644 31 C 11.665588 6.608620 13.464190 4.230130 11.364137 32 H 4.769414 4.220585 4.865769 5.680605 5.927927 33 H 3.261264 3.777363 6.106251 4.774004 3.893322 34 H 2.649950 4.436646 5.188155 6.039417 4.135359 35 H 6.311318 4.899844 5.687817 4.867458 6.504574 36 H 5.949263 5.809668 4.298048 6.363987 6.447522 37 H 6.865195 4.714011 5.933287 5.295313 7.529922 38 H 3.739625 5.586856 5.062992 5.681597 3.225925 39 H 4.610073 7.203691 3.373268 7.386283 4.186430 40 H 4.582446 8.530795 2.162937 10.014951 5.868613 41 H 5.564110 9.384414 2.144999 9.807406 5.253117 42 H 1.081378 6.874916 4.809612 8.375821 3.149184 43 H 7.546236 1.080707 9.799335 2.937954 8.440849 44 H 3.132696 8.505980 5.764294 8.849961 1.081018 45 H 8.994177 2.702399 11.292657 2.164380 9.473511 46 H 7.867737 4.051542 8.926742 2.148261 7.689591 47 H 10.908328 5.048641 13.172155 3.409697 11.036290 48 H 10.017609 5.899586 11.226952 3.410454 9.563245 26 27 28 29 30 26 C 0.000000 27 C 2.414950 0.000000 28 C 1.383373 2.789140 0.000000 29 C 2.789129 1.384573 2.428163 0.000000 30 C 2.413501 2.413482 1.404936 1.403693 0.000000 31 C 3.714534 3.714988 2.451266 2.450566 1.423317 32 H 6.801499 6.139135 8.069373 7.517490 8.391152 33 H 5.747888 5.239903 6.896165 6.477592 7.221643 34 H 6.981937 6.636234 8.247010 7.955986 8.687469 35 H 6.245675 4.597009 7.174047 5.788215 6.985995 36 H 7.692757 6.285149 8.740170 7.524741 8.674507 37 H 6.527930 5.374034 7.590732 6.619826 7.638338 38 H 6.927976 5.497819 7.832094 6.594461 7.693480 39 H 8.741959 7.057855 9.650012 8.147650 9.392847 40 H 11.161311 10.312780 12.409367 11.648929 12.641909 41 H 11.164278 9.508172 12.112828 10.598009 11.862676 42 H 9.277548 8.870340 10.478498 10.118882 10.871314 43 H 2.893152 4.318002 4.226075 5.310268 5.280150 44 H 9.867338 8.766342 10.700428 9.689694 10.625590 45 H 1.085488 3.404499 2.130745 3.874567 3.391297 46 H 3.394423 1.084487 3.873561 2.145886 3.399589 47 H 2.145961 3.873884 1.084754 3.410634 2.159858 48 H 3.874040 2.147659 3.410674 1.084924 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786482 0.000000 33 H 8.548105 3.310842 0.000000 34 H 10.063567 2.564215 1.776560 0.000000 35 H 8.219563 3.060405 4.288674 4.715907 0.000000 36 H 9.944327 2.495862 4.741228 4.512579 1.773147 37 H 8.929150 2.486844 4.912190 4.842160 1.770620 38 H 8.880729 4.030859 2.562620 3.493852 3.465892 39 H 10.551325 4.312899 4.500898 4.652415 3.456180 40 H 14.000990 4.536958 6.138409 4.707341 6.436079 41 H 13.013137 5.811811 6.567211 6.203719 5.484811 42 H 12.189146 4.674245 3.655832 2.544475 6.692954 43 H 6.607496 5.156836 4.585121 5.191517 5.964980 44 H 11.682525 6.870312 4.781427 5.187372 7.118544 45 H 4.579933 6.829600 5.821599 6.888034 6.745292 46 H 4.593560 5.575393 4.870822 6.225607 3.671884 47 H 2.674594 8.946428 7.721207 9.033118 8.215233 48 H 2.673215 8.049202 7.049606 8.558208 5.969743 36 37 38 39 40 36 H 0.000000 37 H 1.770960 0.000000 38 H 3.969813 4.805642 0.000000 39 H 3.121198 4.650413 2.379728 0.000000 40 H 4.943073 6.182224 5.997357 4.953139 0.000000 41 H 4.481587 6.247390 4.716526 2.499073 4.300437 42 H 6.156760 6.976961 4.550133 5.268206 4.181713 43 H 6.855922 5.695853 6.559608 8.255112 9.370301 44 H 7.140581 8.292093 3.747819 4.554761 6.654332 45 H 8.035137 6.819409 7.355111 9.204575 11.167852 46 H 5.410093 4.671017 4.717813 6.091150 9.582402 47 H 9.745605 8.546154 8.812925 10.686143 13.296655 48 H 7.741072 6.969412 6.783172 8.172114 12.015303 41 42 43 44 45 41 H 0.000000 42 H 6.033206 0.000000 43 H 10.423766 7.524076 0.000000 44 H 5.464233 4.165652 9.284354 0.000000 45 H 11.571227 9.171605 2.215134 10.153283 0.000000 46 H 8.521269 8.401740 4.799687 8.142950 4.297935 47 H 13.147602 11.232576 4.669118 11.548695 2.454278 48 H 10.576353 10.632308 6.335553 9.840521 4.959457 46 47 48 46 H 0.000000 47 H 4.958314 0.000000 48 H 2.478776 4.306007 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): 0.2935733 0.0605520 0.0594125 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 3101.8349679129 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000015 -0.000023 0.000027 Rot= 1.000000 -0.000007 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1380 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1330 232. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021792 A.U. after 6 cycles NFock= 6 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 0.000000555 -0.000006237 -0.000003075 2 9 -0.000003527 -0.000003614 -0.000000495 3 9 0.000006901 0.000002425 0.000000150 4 8 -0.000003043 -0.000002413 0.000008322 5 7 0.000009837 -0.000011150 -0.000003739 6 7 0.000005848 -0.000001160 -0.000008183 7 7 -0.000006313 -0.000004235 0.000003534 8 7 -0.000012007 -0.000015999 -0.000010546 9 7 0.000005170 0.000009411 0.000000354 10 6 0.000003247 0.000002589 -0.000005330 11 6 -0.000001348 -0.000002537 -0.000001621 12 6 -0.000006714 0.000001995 0.000003185 13 6 0.000000475 0.000000894 -0.000001952 14 6 0.000001017 0.000000050 -0.000005198 15 6 -0.000004302 -0.000002225 0.000005254 16 6 -0.000005763 -0.000002640 -0.000003884 17 6 -0.000001192 0.000001903 -0.000001746 18 6 -0.000004841 -0.000002880 -0.000001654 19 6 0.000007673 -0.000000673 0.000003668 20 6 0.000002590 0.000004398 -0.000000200 21 6 0.000002692 0.000009724 0.000017275 22 6 0.000002904 -0.000000710 -0.000001021 23 6 -0.000010228 0.000001023 -0.000007099 24 6 0.000001671 0.000000667 0.000001469 25 6 0.000006681 0.000016943 0.000015743 26 6 -0.000001160 -0.000003164 0.000003253 27 6 0.000000067 0.000001463 -0.000001347 28 6 0.000005158 0.000000664 0.000003701 29 6 -0.000000400 0.000003669 -0.000002868 30 6 0.000000078 0.000005449 0.000000570 31 6 -0.000007079 -0.000008906 0.000004725 32 1 0.000002402 0.000000560 -0.000006179 33 1 -0.000000401 -0.000001051 0.000001886 34 1 0.000002616 -0.000002937 -0.000001417 35 1 0.000001491 0.000003099 -0.000003429 36 1 0.000001022 0.000002846 -0.000003212 37 1 0.000000059 0.000001716 -0.000004653 38 1 -0.000001236 0.000000686 0.000003666 39 1 0.000000720 0.000004034 0.000000021 40 1 -0.000002066 -0.000001887 -0.000004142 41 1 0.000000520 0.000004369 -0.000001232 42 1 0.000002457 -0.000003452 0.000002770 43 1 -0.000001692 -0.000005342 -0.000001011 44 1 0.000000485 0.000000463 0.000005683 45 1 -0.000000270 -0.000003207 -0.000002521 46 1 0.000000037 0.000002312 0.000000542 47 1 -0.000001187 -0.000001530 0.000000097 48 1 0.000000396 0.000004602 0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017275 RMS 0.000004873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011406 RMS 0.000002427 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= -3.07D-09 DEPred=-1.10D-08 R= 2.80D-01 Trust test= 2.80D-01 RLast= 1.39D-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 --- 0.00120 0.00215 0.00462 0.00500 0.00700 Eigenvalues --- 0.00941 0.01017 0.01290 0.01427 0.01562 Eigenvalues --- 0.01643 0.01798 0.01837 0.02014 0.02031 Eigenvalues --- 0.02041 0.02111 0.02119 0.02128 0.02142 Eigenvalues --- 0.02171 0.02172 0.02190 0.02207 0.02213 Eigenvalues --- 0.02228 0.02238 0.02255 0.02260 0.02271 Eigenvalues --- 0.02352 0.02421 0.02462 0.02795 0.03390 Eigenvalues --- 0.03835 0.04178 0.04882 0.04940 0.05361 Eigenvalues --- 0.05461 0.05637 0.05670 0.05853 0.06775 Eigenvalues --- 0.07290 0.07486 0.08280 0.09256 0.12774 Eigenvalues --- 0.14595 0.15398 0.15977 0.15990 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16015 0.16061 0.16125 0.16288 0.17069 Eigenvalues --- 0.17412 0.18917 0.19197 0.21183 0.22041 Eigenvalues --- 0.22521 0.22856 0.23036 0.23385 0.23865 Eigenvalues --- 0.24110 0.24256 0.24462 0.24914 0.24972 Eigenvalues --- 0.25011 0.25142 0.25787 0.26071 0.26683 Eigenvalues --- 0.27566 0.28280 0.28990 0.30149 0.30450 Eigenvalues --- 0.31111 0.32308 0.33044 0.33411 0.34357 Eigenvalues --- 0.34445 0.34541 0.34611 0.34853 0.35302 Eigenvalues --- 0.35339 0.35387 0.35403 0.35512 0.35564 Eigenvalues --- 0.35620 0.35708 0.35815 0.35924 0.36163 Eigenvalues --- 0.36645 0.39598 0.41425 0.41965 0.42252 Eigenvalues --- 0.42871 0.43035 0.44864 0.45056 0.45935 Eigenvalues --- 0.46337 0.46659 0.46833 0.47066 0.47494 Eigenvalues --- 0.47895 0.48418 0.48869 0.50235 0.51134 Eigenvalues --- 0.52104 0.52925 0.54443 0.55682 0.59557 Eigenvalues --- 0.62146 0.65042 1.22458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.90798220D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89610 0.10390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007359 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 3.31765 -0.00000 0.00001 -0.00002 -0.00001 3.31764 R2 3.23200 0.00000 -0.00000 0.00001 0.00001 3.23201 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54029 -0.00001 0.00000 -0.00001 -0.00001 2.54028 R5 2.66894 -0.00001 -0.00000 -0.00001 -0.00001 2.66892 R6 1.84056 -0.00000 -0.00000 0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 -0.00000 0.00000 0.00000 2.57218 R8 2.73802 -0.00000 0.00000 -0.00001 -0.00001 2.73801 R9 2.54280 0.00001 -0.00000 0.00001 0.00001 2.54281 R10 2.45937 0.00001 -0.00000 0.00001 0.00001 2.45938 R11 2.60405 -0.00000 0.00000 -0.00001 -0.00000 2.60405 R12 2.50939 0.00000 -0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 -0.00000 0.00000 2.50472 R14 2.56184 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21005 0.00001 0.00000 0.00000 0.00000 2.21006 R16 2.94467 0.00000 0.00000 -0.00000 0.00000 2.94467 R17 2.92150 0.00000 -0.00000 0.00001 0.00001 2.92151 R18 2.89033 0.00001 -0.00000 0.00001 0.00001 2.89035 R19 2.88158 0.00000 -0.00000 0.00001 0.00001 2.88159 R20 2.83739 0.00000 -0.00000 0.00001 0.00000 2.83740 R21 2.07084 -0.00000 -0.00000 -0.00001 -0.00001 2.07084 R22 2.06685 0.00000 -0.00000 0.00000 0.00000 2.06685 R23 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06104 R24 2.63650 0.00001 -0.00000 0.00001 0.00001 2.63651 R25 2.63924 0.00000 0.00000 -0.00000 0.00000 2.63924 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61737 -0.00000 0.00000 -0.00001 -0.00001 2.61736 R30 2.62891 -0.00000 -0.00000 0.00000 -0.00000 2.62890 R31 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 -0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 -0.00000 0.00001 0.00001 2.76630 R34 2.62169 0.00000 -0.00000 0.00001 0.00001 2.62170 R35 2.04610 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 0.00000 -0.00000 0.00000 0.00000 2.04784 R38 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04351 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65436 R41 2.65334 0.00000 -0.00000 0.00001 0.00001 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05128 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65494 0.00000 -0.00000 0.00001 0.00001 2.65495 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 -0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68968 -0.00000 0.00000 -0.00001 -0.00001 2.68967 A1 1.55804 0.00000 -0.00000 0.00000 0.00000 1.55804 A2 1.86436 -0.00000 -0.00000 -0.00001 -0.00001 1.86435 A3 2.09122 0.00000 -0.00000 0.00002 0.00002 2.09124 A4 1.91219 -0.00000 -0.00000 -0.00001 -0.00001 1.91218 A5 2.26724 -0.00000 0.00001 -0.00001 -0.00001 2.26723 A6 1.95060 -0.00000 0.00000 -0.00001 -0.00001 1.95060 A7 1.78028 0.00000 0.00000 0.00001 0.00001 1.78029 A8 1.78549 0.00000 0.00000 0.00001 0.00001 1.78549 A9 1.86460 -0.00000 -0.00000 -0.00000 -0.00001 1.86460 A10 1.89864 -0.00000 -0.00000 -0.00000 -0.00001 1.89863 A11 1.93292 -0.00000 0.00000 -0.00002 -0.00002 1.93290 A12 1.92261 0.00000 0.00000 0.00001 0.00001 1.92262 A13 1.91546 0.00000 -0.00000 0.00001 0.00001 1.91548 A14 1.92857 0.00000 0.00001 0.00000 0.00001 1.92858 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.95794 0.00000 -0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92996 -0.00000 -0.00000 -0.00001 -0.00002 1.92995 A19 1.90608 0.00000 -0.00000 0.00001 0.00001 1.90609 A20 1.87850 0.00000 0.00000 0.00000 0.00001 1.87850 A21 1.93243 0.00000 0.00000 0.00001 0.00001 1.93244 A22 1.89977 -0.00000 -0.00000 0.00000 -0.00000 1.89977 A23 1.87571 0.00000 0.00000 0.00001 0.00001 1.87572 A24 1.89821 -0.00000 -0.00000 -0.00001 -0.00001 1.89819 A25 1.95714 -0.00000 0.00000 0.00000 0.00000 1.95714 A26 1.89960 -0.00000 -0.00000 -0.00000 -0.00000 1.89959 A27 2.14019 0.00001 0.00000 0.00001 0.00002 2.14021 A28 2.11323 -0.00001 -0.00000 -0.00001 -0.00002 2.11321 A29 2.02972 -0.00000 -0.00000 0.00000 -0.00000 2.02972 A30 1.92676 0.00000 0.00000 -0.00001 -0.00001 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92704 A33 1.89476 0.00000 -0.00000 0.00001 0.00001 1.89477 A34 1.89185 0.00000 -0.00000 0.00001 0.00000 1.89185 A35 1.88986 0.00000 -0.00000 0.00000 0.00000 1.88986 A36 1.98693 0.00000 -0.00000 0.00000 0.00000 1.98693 A37 2.11143 0.00000 0.00000 0.00001 0.00001 2.11145 A38 2.18482 -0.00000 0.00000 -0.00002 -0.00002 2.18480 A39 2.07744 0.00000 -0.00000 0.00001 0.00001 2.07744 A40 2.04534 -0.00000 -0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 -0.00000 0.00000 -0.00001 -0.00000 2.16034 A42 2.13355 0.00000 -0.00000 0.00000 0.00000 2.13356 A43 2.05748 -0.00000 0.00000 -0.00001 -0.00001 2.05747 A44 2.09214 -0.00000 -0.00000 0.00001 0.00000 2.09215 A45 2.00122 0.00000 -0.00000 0.00001 0.00001 2.00122 A46 2.08213 0.00000 -0.00000 0.00000 0.00000 2.08213 A47 2.19983 -0.00000 0.00000 -0.00001 -0.00001 2.19982 A48 2.04537 0.00000 -0.00000 0.00001 0.00001 2.04537 A49 2.11274 0.00000 -0.00000 0.00001 0.00001 2.11275 A50 2.12508 -0.00000 0.00000 -0.00002 -0.00002 2.12506 A51 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06617 A52 2.12206 -0.00000 -0.00000 0.00000 -0.00000 2.12206 A53 2.09495 -0.00000 -0.00000 0.00000 0.00000 2.09495 A54 1.93118 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00095 0.00000 0.00000 0.00001 0.00001 0.00096 D118 -3.14061 0.00000 0.00000 0.00001 0.00001 -3.14060 D119 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D120 0.00101 0.00000 -0.00000 0.00001 0.00001 0.00102 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D122 3.14088 -0.00000 -0.00000 -0.00001 -0.00001 3.14087 D123 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D124 -0.00056 -0.00000 -0.00000 -0.00001 -0.00001 -0.00057 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-5.739182D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762469 -1.455304 2.590348 2 9 0 -3.561673 -1.048694 1.718521 3 9 0 -6.947705 -0.992602 -1.522455 4 8 0 -0.807752 0.398920 -1.194138 5 7 0 -2.257607 1.996753 0.867482 6 7 0 1.600993 -1.023006 0.195942 7 7 0 -2.030999 2.790958 -0.214451 8 7 0 -3.939117 3.410042 0.846416 9 7 0 8.794847 0.586135 -1.736049 10 6 0 -1.524001 -0.145590 -0.105478 11 6 0 -0.842109 -1.500668 0.250811 12 6 0 -1.428883 0.829383 1.090549 13 6 0 -2.985919 -0.386728 -0.484999 14 6 0 -0.760193 -2.410612 -0.970057 15 6 0 0.517600 -1.308659 0.858083 16 6 0 -3.939319 -0.824937 0.434527 17 6 0 -3.439275 -0.162238 -1.786783 18 6 0 2.690525 -0.894757 1.029826 19 6 0 -5.271803 -1.035795 0.120863 20 6 0 -4.765894 -0.361104 -2.155361 21 6 0 -3.400998 2.371508 1.469853 22 6 0 2.418649 -1.092886 2.364798 23 6 0 -5.660349 -0.795937 -1.189182 24 6 0 3.998778 -0.576501 0.455296 25 6 0 -3.068820 3.618285 -0.171936 26 6 0 5.138388 -0.425170 1.262364 27 6 0 4.132676 -0.416408 -0.933198 28 6 0 6.369799 -0.126715 0.707141 29 6 0 5.359716 -0.117968 -1.500953 30 6 0 6.491481 0.029365 -0.683790 31 6 0 7.756017 0.335262 -1.261020 32 1 0 -1.480530 -1.969730 1.007952 33 1 0 -0.389084 1.150091 1.201059 34 1 0 -1.756381 0.368730 2.023324 35 1 0 -0.120701 -1.965534 -1.733751 36 1 0 -1.752447 -2.573096 -1.398583 37 1 0 -0.342985 -3.381507 -0.694177 38 1 0 -1.068247 1.334891 -1.262998 39 1 0 -2.718072 0.173160 -2.524396 40 1 0 -5.975904 -1.371769 0.871673 41 1 0 -5.105904 -0.184659 -3.169070 42 1 0 -3.784914 1.870107 2.347680 43 1 0 3.092919 -1.056512 3.208577 44 1 0 -3.189223 4.403944 -0.904631 45 1 0 5.063996 -0.541172 2.339067 46 1 0 3.254722 -0.530783 -1.559477 47 1 0 7.242826 -0.012427 1.340743 48 1 0 5.452005 0.002753 -2.575182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429856 0.000000 3 F 8.750773 4.687460 0.000000 4 O 4.497341 4.261836 6.304216 0.000000 5 N 4.899574 3.420468 6.053517 2.984196 0.000000 6 N 2.573555 5.382567 8.719750 3.123500 4.945574 7 N 5.805266 4.563142 6.340362 2.859715 1.361137 8 N 6.986974 4.558876 5.834931 4.799601 2.196658 9 N 9.349026 12.934076 15.822957 9.619700 11.442244 10 C 3.769718 2.880047 5.669375 1.412334 2.464642 11 C 2.837281 3.123216 6.378158 2.386942 3.823070 12 C 3.503030 2.910380 6.372190 2.406428 1.448894 13 C 4.964880 2.371749 4.139945 2.421679 2.835600 14 C 3.988433 4.114798 6.371907 2.818855 5.004365 15 C 1.755621 4.177129 7.842043 2.980603 4.315971 16 C 5.210733 1.356954 3.592809 3.735918 3.313237 17 C 6.203704 3.617725 3.615032 2.755184 3.619765 18 C 2.542999 6.291898 9.970917 4.342529 5.733340 19 C 6.533512 2.340346 2.347554 4.869844 4.340410 20 C 7.367620 4.114595 2.357893 4.143486 4.581329 21 C 5.764934 3.432992 5.731516 4.208667 1.345599 22 C 1.710307 6.015304 10.141468 5.030028 5.801309 23 C 7.481457 3.594866 1.344259 4.997540 4.858769 24 C 3.975479 7.679787 11.131492 5.174438 6.777454 25 C 6.931832 5.059389 6.174944 4.064682 2.089934 26 C 4.687577 8.734295 12.415749 6.486147 7.792456 27 C 4.985276 8.162990 11.110988 5.014048 7.064100 28 C 6.062489 10.025322 13.530586 7.443682 8.886335 29 C 6.297768 9.530081 12.338478 6.196690 8.252583 30 C 6.763564 10.392267 13.504055 7.326380 9.100747 31 C 8.182229 11.784868 14.765873 8.564267 10.371294 32 H 2.792786 2.384192 6.103092 3.303383 4.044325 33 H 3.169271 3.894579 7.417828 2.544899 2.078338 34 H 3.161206 2.315399 6.432388 3.354530 2.058557 35 H 4.442764 4.959744 6.899219 2.520687 5.199278 36 H 4.846218 3.913238 5.431759 3.125240 5.125793 37 H 3.964894 4.650062 7.072145 3.841562 5.918634 38 H 5.097546 4.559397 6.328710 0.973982 2.528158 39 H 6.397395 4.495212 4.500298 2.338776 3.878447 40 H 6.954602 2.578767 2.611516 5.840608 5.017239 41 H 8.320050 5.198052 2.599296 4.766029 5.400473 42 H 5.638789 2.994173 5.759887 4.855138 2.130655 43 H 2.443817 6.819379 11.099589 6.059490 6.590241 44 H 7.884259 6.062253 6.605347 4.668558 3.130953 45 H 4.404760 8.662841 12.625217 6.916989 7.887489 46 H 4.928196 7.581342 10.212941 4.183482 6.531795 47 H 6.755622 10.860652 14.509646 8.450245 9.722088 48 H 7.127438 10.039314 12.484060 6.422522 8.675603 6 7 8 9 10 6 N 0.000000 7 N 5.282624 0.000000 8 N 7.125156 2.269277 0.000000 9 N 7.620595 11.152374 13.296519 0.000000 10 C 3.259801 2.981986 4.402432 10.472479 0.000000 11 C 2.489964 4.477497 5.836204 10.058493 1.558253 12 C 3.662214 2.431738 3.608418 10.610065 1.545995 13 C 4.680630 3.329077 4.134817 11.886885 1.529505 14 C 2.976609 5.407608 6.876420 10.043208 2.541894 15 C 1.301449 4.944952 6.490655 8.878772 2.539550 16 C 5.548982 4.139753 4.254962 12.994672 2.566491 17 C 5.484197 3.629990 4.465955 12.257095 2.548595 18 C 1.378003 6.117639 7.906775 6.863370 4.428589 19 C 6.873218 5.025861 4.697653 14.281086 3.858718 20 C 6.819384 4.602421 4.890375 13.600249 3.841658 21 C 6.177822 2.211270 1.325443 12.735933 3.512914 22 C 2.318918 6.444854 7.937445 7.764790 4.748065 23 C 7.395757 5.195007 4.979614 14.531411 4.325129 24 C 2.452754 6.938772 8.891326 5.399629 5.567876 25 C 6.594245 1.327912 1.355663 12.344512 4.069108 26 C 3.742703 7.995284 9.863213 4.835588 6.807098 27 C 2.837664 6.985320 9.108380 4.835856 5.723326 28 C 4.879157 8.940669 10.899624 3.515422 7.935540 29 C 4.222149 8.046093 10.218869 3.514422 7.023793 30 C 5.079202 8.971029 11.071039 2.592824 8.038222 31 C 6.469308 10.144528 12.274841 1.169512 9.364040 32 H 3.324370 4.945851 5.917152 10.938253 2.137546 33 H 3.113361 2.718824 4.223256 9.658635 2.161913 34 H 4.067949 3.309115 3.924160 11.203060 2.202344 35 H 2.752508 5.346188 7.080563 9.273511 2.816508 36 H 4.023785 5.500258 6.754220 11.015445 2.759908 37 H 3.183377 6.417075 7.837776 10.016370 3.494642 38 H 3.848769 2.036289 4.122836 9.902779 1.933750 39 H 5.242649 3.558199 4.830189 11.547266 2.716352 40 H 7.614960 5.836971 5.197581 15.126423 4.719933 41 H 7.550404 5.199915 5.514290 13.995662 4.713508 42 H 6.481363 3.238627 2.156148 13.288183 3.897787 43 H 3.361984 7.264619 8.659067 7.723963 5.755753 44 H 7.321831 2.102274 2.148570 12.604953 4.910181 45 H 4.100919 8.243937 9.944654 5.638851 7.038039 46 H 2.461423 6.386072 8.548085 5.654349 5.009859 47 H 5.844837 9.812310 11.704423 3.497670 8.886313 48 H 4.854030 8.327214 10.559836 3.495579 7.401764 11 12 13 14 15 11 C 0.000000 12 C 2.545309 0.000000 13 C 2.525510 2.526982 0.000000 14 C 1.524870 3.897539 3.047170 0.000000 15 C 1.501485 2.900699 3.863738 2.487801 0.000000 16 C 3.175385 3.077243 1.395180 3.820218 4.503055 17 C 3.562085 3.647468 1.396627 3.591617 4.895555 18 C 3.667901 4.466080 5.897017 4.266709 2.218652 19 C 4.455915 4.380321 2.452269 4.840956 5.842528 20 C 4.741767 4.805084 2.441122 4.653071 6.155812 21 C 4.798721 2.532046 3.406113 5.982950 5.410480 22 C 3.907400 4.485792 6.150558 4.791941 2.435310 23 C 5.077958 5.073869 2.795694 5.163984 6.528494 24 C 4.932554 5.642655 7.050259 5.295601 3.580069 25 C 5.598271 3.472929 4.018085 6.504949 6.180463 26 C 6.160055 6.688234 8.310181 6.612029 4.721829 27 C 5.227426 6.048015 7.132752 5.283784 4.132018 28 C 7.355787 7.866420 9.434949 7.672416 5.972270 29 C 6.591143 7.327921 8.411540 6.556778 5.516238 30 C 7.549572 8.156009 9.488613 7.656515 6.313077 31 C 8.920989 9.494020 10.794103 8.952671 7.719311 32 H 1.095839 2.800807 2.645939 2.150764 2.109976 33 H 2.852144 1.093732 3.456611 4.186893 2.642945 34 H 2.733558 1.090653 2.893815 4.204457 3.056535 35 H 2.162178 4.183248 3.501640 1.090996 2.748912 36 H 2.167790 4.228159 2.671384 1.092979 3.441577 37 H 2.163257 4.700639 3.999695 1.092158 2.728886 38 H 3.222289 2.434087 2.691973 3.769549 3.741958 39 H 3.744691 3.893644 2.131749 3.595155 4.909840 40 H 5.172807 5.056518 3.427955 5.628037 6.493825 41 H 5.622047 5.717790 3.426282 5.354973 7.007506 42 H 4.941567 2.866072 3.708877 6.203295 5.552934 43 H 4.942682 5.337540 7.144466 5.843033 3.495807 44 H 6.458207 4.456123 4.813311 7.234822 7.034311 45 H 6.337470 6.752384 8.532311 6.954587 4.842733 46 H 4.582778 5.550572 6.334103 4.472216 3.733836 47 H 8.292707 8.716065 10.397147 8.668299 6.865992 48 H 7.061330 7.840123 8.701673 6.855083 6.152680 16 17 18 19 20 16 C 0.000000 17 C 2.371377 0.000000 18 C 6.656882 6.785596 0.000000 19 C 1.385049 2.785744 8.015284 0.000000 20 C 2.757878 1.391157 8.125786 2.427416 0.000000 21 C 3.402786 4.126380 6.925948 4.114535 4.740495 22 C 6.649924 7.239959 1.376707 8.011339 8.519683 23 C 2.366267 2.385765 8.641231 1.387342 1.386591 24 C 7.942010 7.779663 1.463864 9.287974 9.147754 25 C 4.568127 4.127629 7.414974 5.157453 4.759157 26 C 9.124137 9.107289 2.503321 10.490374 10.477583 27 C 8.197235 7.624149 2.482354 9.483612 8.982276 28 C 10.336331 10.121208 3.772409 11.691751 11.500109 29 C 9.524596 8.803743 3.759364 10.793603 10.149647 30 C 10.525305 9.993659 4.270568 11.838787 11.359863 31 C 11.874419 11.218667 5.693868 13.172452 12.573107 32 H 2.772184 3.861897 4.307407 4.004111 4.836098 33 H 4.134305 4.466886 3.700637 5.457643 5.718893 34 H 2.952005 4.198925 4.728468 4.236772 5.201080 35 H 4.536984 3.777251 4.084962 5.553184 4.932522 36 H 3.346454 2.967882 5.334228 4.130118 3.813986 37 H 4.554518 4.598314 4.284658 5.519048 5.551578 38 H 3.973600 2.852633 4.935254 5.020468 4.164769 39 H 3.353038 1.084757 6.559410 3.870466 2.148301 40 H 2.153555 3.868441 8.680988 1.082752 3.412990 41 H 3.841457 2.165381 8.883653 3.402295 1.083672 42 H 3.308664 4.619921 7.163276 3.951432 5.120352 43 H 7.563157 8.271814 2.221495 8.916444 9.540250 44 H 5.449513 4.657331 8.147993 5.914350 5.172611 45 H 9.206925 9.458955 2.733587 10.582713 10.810136 46 H 7.471065 6.707987 2.674937 8.705183 8.044511 47 H 11.248189 11.131538 4.647431 12.615519 12.512141 48 H 9.896483 8.927690 4.628972 11.106182 10.232991 21 22 23 24 25 21 C 0.000000 22 C 6.831635 0.000000 23 C 4.712520 8.831147 0.000000 24 C 8.029742 2.531731 9.800571 0.000000 25 C 2.088125 7.664363 5.218828 8.242608 0.000000 26 C 8.988079 3.009682 11.079723 1.404625 9.260940 27 C 8.384711 3.777869 9.803720 1.404092 8.289742 28 C 10.113917 4.392369 12.197064 2.426412 10.192416 29 C 9.579837 4.954227 11.045301 2.426790 9.314832 30 C 10.391581 5.209731 12.190305 2.806806 10.224564 31 C 11.665459 6.608605 13.464162 4.230118 11.364042 32 H 4.769475 4.220603 4.865807 5.680610 5.927960 33 H 3.261248 3.777379 6.106269 4.773951 3.893338 34 H 2.649946 4.436643 5.188218 6.039373 4.135368 35 H 6.311367 4.899787 5.687901 4.867385 6.504591 36 H 5.949349 5.809656 4.298121 6.363949 6.447534 37 H 6.865249 4.713994 5.933344 5.295304 7.529940 38 H 3.739622 5.586899 5.062932 5.681610 3.225926 39 H 4.610113 7.203679 3.373269 7.386245 4.186404 40 H 4.582585 8.530868 2.162933 10.014993 5.868636 41 H 5.564199 9.384427 2.145001 9.807385 5.253086 42 H 1.081377 6.874868 4.809827 8.375731 3.149187 43 H 7.546220 1.080706 9.799382 2.937949 8.440890 44 H 3.132702 8.506029 5.764217 8.849948 1.081018 45 H 8.994184 2.702390 11.292698 2.164378 9.473590 46 H 7.867576 4.051533 8.926698 2.148259 7.689423 47 H 10.908291 5.048640 13.172181 3.409699 11.036318 48 H 10.017433 5.899583 11.226902 3.410455 9.563061 26 27 28 29 30 26 C 0.000000 27 C 2.414959 0.000000 28 C 1.383374 2.789149 0.000000 29 C 2.789136 1.384571 2.428173 0.000000 30 C 2.413499 2.413479 1.404940 1.403694 0.000000 31 C 3.714526 3.714980 2.451261 2.450560 1.423312 32 H 6.801505 6.139134 8.069378 7.517486 8.391147 33 H 5.747882 5.239779 6.896135 6.477463 7.221555 34 H 6.981917 6.636148 8.246976 7.955893 8.687397 35 H 6.245593 4.596943 7.173966 5.788148 6.985914 36 H 7.692712 6.285106 8.740122 7.524692 8.674450 37 H 6.527896 5.374057 7.590707 6.619846 7.638330 38 H 6.928028 5.497765 7.832130 6.594401 7.693463 39 H 8.741939 7.057779 9.649982 8.147567 9.392783 40 H 11.161369 10.312791 12.409416 11.648933 12.641928 41 H 11.164272 9.508112 12.112809 10.597937 11.862621 42 H 9.277474 8.870205 10.478400 10.118728 10.871175 43 H 2.893143 4.318000 4.226067 5.310263 5.280139 44 H 9.867386 8.766231 10.700448 9.689563 10.625523 45 H 1.085486 3.404503 2.130746 3.874571 3.391296 46 H 3.394427 1.084486 3.873568 2.145888 3.399589 47 H 2.145964 3.873892 1.084753 3.410642 2.159861 48 H 3.874046 2.147659 3.410682 1.084924 2.158376 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548008 3.310865 0.000000 34 H 10.063486 2.564267 1.776555 0.000000 35 H 8.219478 3.060407 4.288619 4.715914 0.000000 36 H 9.944262 2.495876 4.741204 4.512626 1.773151 37 H 8.929139 2.486839 4.912171 4.842187 1.770623 38 H 8.880704 4.030845 2.562614 3.493838 3.465870 39 H 10.551253 4.312884 4.500843 4.652402 3.456222 40 H 14.000999 4.537016 6.138471 4.707442 6.436163 41 H 13.013070 5.811827 6.567190 6.203749 5.484880 42 H 12.188993 4.674334 3.655794 2.544462 6.693032 43 H 6.607481 5.156855 4.585146 5.191517 5.964920 44 H 11.682443 6.870322 4.781451 5.187380 7.118533 45 H 4.579928 6.829602 5.821641 6.888044 6.745200 46 H 4.593557 5.575382 4.870649 6.225491 3.671834 47 H 2.674588 8.946437 7.721205 9.033102 8.215148 48 H 2.673211 8.049198 7.049447 8.558097 5.969691 36 37 38 39 40 36 H 0.000000 37 H 1.770960 0.000000 38 H 3.969745 4.805619 0.000000 39 H 3.121187 4.650419 2.379636 0.000000 40 H 4.943160 6.182290 5.997326 4.953136 0.000000 41 H 4.481622 6.247426 4.716442 2.499077 4.300434 42 H 6.156903 6.977049 4.550135 5.268292 4.181960 43 H 6.855911 5.695834 6.559656 8.255100 9.370382 44 H 7.140546 8.292081 3.747807 4.554685 6.654300 45 H 8.035087 6.819348 7.355194 9.204570 11.167924 46 H 5.410053 4.671067 4.717701 6.091049 9.582391 47 H 9.745556 8.546118 8.812983 10.686123 13.296716 48 H 7.741028 6.969455 6.783075 8.172012 12.015291 41 42 43 44 45 41 H 0.000000 42 H 6.033375 0.000000 43 H 10.423781 7.524017 0.000000 44 H 5.464122 4.165659 9.284415 0.000000 45 H 11.571238 9.171562 2.215122 10.153392 0.000000 46 H 8.521190 8.401585 4.799678 8.142775 4.297933 47 H 13.147594 11.232493 4.669116 11.548752 2.454287 48 H 10.576260 10.632133 6.335550 9.840327 4.959461 46 47 48 46 H 0.000000 47 H 4.958320 0.000000 48 H 2.478783 4.306012 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): 0.2935695 0.0605525 0.0594125 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 3101.8317137704 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000011 0.000001 -0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2325 1754. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 5 cycles NFock= 5 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 0.000001805 -0.000005381 -0.000002507 2 9 -0.000000425 -0.000002456 -0.000001529 3 9 0.000002463 0.000002015 -0.000001688 4 8 0.000000130 0.000000833 0.000005538 5 7 0.000004164 -0.000001434 0.000000498 6 7 0.000002843 -0.000000192 -0.000005119 7 7 -0.000000272 -0.000000178 0.000007679 8 7 0.000001671 0.000002279 0.000008136 9 7 0.000003067 0.000001846 0.000001089 10 6 -0.000000686 0.000001806 -0.000004434 11 6 -0.000000005 -0.000000680 -0.000002019 12 6 -0.000001350 0.000000205 0.000001905 13 6 0.000001182 -0.000000045 0.000000649 14 6 0.000000456 0.000002689 -0.000003653 15 6 -0.000003033 -0.000002520 0.000001439 16 6 -0.000001283 -0.000001276 -0.000003586 17 6 -0.000000166 0.000001974 -0.000001399 18 6 -0.000000607 -0.000002401 -0.000001174 19 6 0.000001741 -0.000000813 -0.000000884 20 6 0.000001384 0.000003674 -0.000000717 21 6 -0.000004868 -0.000003435 0.000002157 22 6 -0.000000601 -0.000001671 -0.000001807 23 6 -0.000003775 0.000001113 -0.000002284 24 6 0.000000157 -0.000000243 -0.000000290 25 6 -0.000002527 -0.000003219 0.000002928 26 6 -0.000001697 -0.000001989 0.000000779 27 6 -0.000000117 0.000001782 0.000002759 28 6 0.000002552 -0.000000411 0.000000143 29 6 0.000000452 0.000002737 -0.000002129 30 6 0.000000154 -0.000000473 0.000002444 31 6 -0.000003088 0.000005861 0.000003270 32 1 0.000000764 -0.000001229 -0.000004240 33 1 0.000000256 -0.000001790 0.000002396 34 1 0.000000259 -0.000003656 0.000000032 35 1 0.000000562 0.000002404 -0.000002828 36 1 -0.000000016 0.000002444 -0.000004182 37 1 0.000000310 0.000000879 -0.000004724 38 1 0.000000003 0.000001518 0.000002368 39 1 -0.000000514 0.000003556 -0.000000146 40 1 -0.000000949 -0.000001698 -0.000003662 41 1 0.000000567 0.000004598 -0.000000744 42 1 0.000000563 -0.000004756 0.000002267 43 1 -0.000001462 -0.000005112 -0.000000473 44 1 0.000000298 0.000001061 0.000006615 45 1 -0.000000126 -0.000003260 -0.000000965 46 1 -0.000000171 0.000002453 -0.000000201 47 1 -0.000000774 -0.000001809 0.000000364 48 1 0.000000705 0.000004398 0.000001929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008136 RMS 0.000002524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004450 RMS 0.000000848 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= -4.84D-09 DEPred=-5.74D-09 R= 8.43D-01 Trust test= 8.43D-01 RLast= 4.76D-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 --- 0.00134 0.00239 0.00462 0.00509 0.00708 Eigenvalues --- 0.00934 0.01016 0.01288 0.01430 0.01565 Eigenvalues --- 0.01626 0.01800 0.01852 0.02030 0.02041 Eigenvalues --- 0.02101 0.02116 0.02122 0.02129 0.02154 Eigenvalues --- 0.02171 0.02172 0.02191 0.02207 0.02213 Eigenvalues --- 0.02228 0.02237 0.02257 0.02260 0.02272 Eigenvalues --- 0.02375 0.02413 0.02462 0.02867 0.03497 Eigenvalues --- 0.03869 0.04318 0.04949 0.05085 0.05425 Eigenvalues --- 0.05631 0.05671 0.05858 0.06438 0.06919 Eigenvalues --- 0.07336 0.07530 0.08290 0.09221 0.12763 Eigenvalues --- 0.14247 0.15454 0.15950 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16022 0.16065 0.16139 0.16225 0.17034 Eigenvalues --- 0.17455 0.18970 0.19269 0.20906 0.22035 Eigenvalues --- 0.22491 0.22870 0.22936 0.23397 0.23828 Eigenvalues --- 0.23880 0.24304 0.24531 0.24806 0.24980 Eigenvalues --- 0.24996 0.25165 0.25783 0.26080 0.26579 Eigenvalues --- 0.27534 0.28201 0.28938 0.29980 0.30527 Eigenvalues --- 0.31411 0.32323 0.33030 0.33466 0.34354 Eigenvalues --- 0.34455 0.34538 0.34586 0.34843 0.35292 Eigenvalues --- 0.35313 0.35378 0.35408 0.35515 0.35572 Eigenvalues --- 0.35623 0.35689 0.35802 0.35929 0.36147 Eigenvalues --- 0.36550 0.39501 0.41421 0.41898 0.42253 Eigenvalues --- 0.42760 0.42947 0.44952 0.45125 0.45956 Eigenvalues --- 0.46057 0.46623 0.46804 0.47070 0.47451 Eigenvalues --- 0.47901 0.48231 0.48644 0.49862 0.51262 Eigenvalues --- 0.52113 0.52952 0.54355 0.55378 0.59364 Eigenvalues --- 0.62151 0.64270 1.22255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.90661916D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.78203 0.07652 0.07510 0.06634 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013126 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 3.31764 -0.00000 0.00002 -0.00002 -0.00000 3.31764 R2 3.23201 -0.00000 -0.00001 0.00001 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 -0.00000 0.00000 2.56427 R4 2.54028 -0.00000 0.00000 -0.00001 -0.00001 2.54028 R5 2.66892 -0.00000 -0.00000 -0.00001 -0.00001 2.66891 R6 1.84056 -0.00000 -0.00000 0.00000 -0.00000 1.84056 R7 2.57218 -0.00000 -0.00001 0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00001 -0.00000 2.73801 R9 2.54281 0.00000 -0.00000 0.00001 0.00000 2.54282 R10 2.45938 0.00000 -0.00000 0.00001 0.00001 2.45939 R11 2.60405 0.00000 0.00001 -0.00001 -0.00000 2.60405 R12 2.50939 -0.00000 -0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 -0.00000 0.00000 2.50473 R14 2.56183 0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94467 0.00000 0.00001 -0.00001 0.00000 2.94467 R17 2.92151 0.00000 -0.00001 0.00001 0.00000 2.92151 R18 2.89035 0.00000 -0.00001 0.00001 0.00000 2.89035 R19 2.88159 -0.00000 -0.00001 0.00000 -0.00000 2.88158 R20 2.83740 -0.00000 -0.00000 0.00000 0.00000 2.83740 R21 2.07084 -0.00000 -0.00000 -0.00000 -0.00000 2.07083 R22 2.06685 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06104 -0.00000 -0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 -0.00000 0.00001 0.00000 2.63651 R25 2.63924 0.00000 0.00000 -0.00000 0.00000 2.63924 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00001 -0.00001 -0.00000 2.61736 R30 2.62890 -0.00000 -0.00000 0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 -0.00000 0.00000 -0.00000 2.60160 R33 2.76630 0.00000 -0.00000 0.00001 0.00000 2.76630 R34 2.62170 -0.00000 -0.00001 0.00001 0.00000 2.62170 R35 2.04611 -0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 -0.00000 0.00000 2.62028 R37 2.04784 -0.00000 -0.00000 0.00000 -0.00000 2.04784 R38 2.04351 -0.00000 -0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65436 -0.00000 0.00000 -0.00000 -0.00000 2.65436 R41 2.65335 -0.00000 -0.00000 0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 -0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 -0.00000 0.00000 2.61420 R44 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 -0.00000 0.00000 2.04938 R47 2.65495 -0.00000 -0.00000 0.00000 -0.00000 2.65495 R48 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.84966 A18 1.92995 -0.00000 -0.00000 -0.00001 -0.00001 1.92994 A19 1.90609 0.00000 -0.00000 0.00000 0.00000 1.90610 A20 1.87850 0.00000 0.00001 0.00000 0.00001 1.87851 A21 1.93244 -0.00000 -0.00000 0.00001 0.00000 1.93244 A22 1.89977 0.00000 -0.00001 0.00001 0.00000 1.89977 A23 1.87572 0.00000 0.00000 -0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95714 -0.00000 0.00001 -0.00001 0.00000 1.95714 A26 1.89959 -0.00000 -0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00001 0.00000 0.00001 2.14021 A28 2.11321 0.00000 -0.00000 -0.00000 -0.00000 2.11321 A29 2.02972 -0.00000 -0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00001 -0.00001 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 -0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 -0.00000 0.00001 0.00000 1.89477 A34 1.89185 0.00000 -0.00001 0.00000 -0.00000 1.89185 A35 1.88986 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.93119 A55 2.13641 -0.00000 -0.00001 -0.00000 -0.00001 2.13640 A56 2.21553 0.00000 0.00001 0.00000 0.00001 2.21554 A57 1.92795 0.00000 0.00001 -0.00001 0.00000 1.92795 A58 2.10405 -0.00000 -0.00001 0.00000 -0.00001 2.10404 A59 2.25111 0.00000 0.00000 0.00001 0.00001 2.25112 A60 2.06807 0.00000 0.00000 -0.00000 0.00000 2.06807 A61 2.08391 0.00000 -0.00001 0.00001 0.00000 2.08392 A62 2.13121 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 -0.00000 0.00000 -0.00000 2.06979 A66 2.01537 0.00000 0.00000 -0.00001 -0.00001 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 -0.00000 0.00001 0.00001 2.15230 A69 2.11161 0.00000 0.00000 -0.00000 0.00000 2.11162 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 -0.00000 -0.00000 0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 -0.00000 0.00000 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D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 -0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 -0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D120 0.00102 -0.00000 -0.00000 -0.00000 -0.00001 0.00101 D121 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 -0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000563 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-8.169483D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762512 -1.455153 2.590414 2 9 0 -3.561810 -1.048636 1.718483 3 9 0 -6.947589 -0.992708 -1.522753 4 8 0 -0.807701 0.399016 -1.193984 5 7 0 -2.257715 1.996754 0.867600 6 7 0 1.601009 -1.023011 0.195970 7 7 0 -2.031122 2.790972 -0.214325 8 7 0 -3.939233 3.410037 0.846558 9 7 0 8.794858 0.585901 -1.736227 10 6 0 -1.524007 -0.145540 -0.105390 11 6 0 -0.842100 -1.500614 0.250893 12 6 0 -1.428968 0.829404 1.090669 13 6 0 -2.985897 -0.386707 -0.485008 14 6 0 -0.760180 -2.410551 -0.969979 15 6 0 0.517616 -1.308597 0.858148 16 6 0 -3.939359 -0.824919 0.434454 17 6 0 -3.439159 -0.162266 -1.786833 18 6 0 2.690550 -0.894709 1.029834 19 6 0 -5.271813 -1.035817 0.120693 20 6 0 -4.765746 -0.361171 -2.155508 21 6 0 -3.401113 2.371490 1.469973 22 6 0 2.418683 -1.092724 2.364825 23 6 0 -5.660268 -0.796000 -1.189387 24 6 0 3.998800 -0.576504 0.455269 25 6 0 -3.068954 3.618286 -0.171808 26 6 0 5.138435 -0.425191 1.262305 27 6 0 4.132670 -0.416446 -0.933231 28 6 0 6.369842 -0.126781 0.707045 29 6 0 5.359704 -0.118050 -1.501023 30 6 0 6.491493 0.029270 -0.683890 31 6 0 7.756023 0.335125 -1.261155 32 1 0 -1.480515 -1.969682 1.008034 33 1 0 -0.389181 1.150139 1.201229 34 1 0 -1.756485 0.368716 2.023418 35 1 0 -0.120688 -1.965467 -1.733669 36 1 0 -1.752434 -2.573036 -1.398504 37 1 0 -0.342968 -3.381444 -0.694100 38 1 0 -1.068239 1.334974 -1.262849 39 1 0 -2.717909 0.173125 -2.524402 40 1 0 -5.975970 -1.371789 0.871451 41 1 0 -5.105680 -0.184763 -3.169248 42 1 0 -3.785017 1.870070 2.347795 43 1 0 3.092955 -1.056285 3.208599 44 1 0 -3.189360 4.403950 -0.904497 45 1 0 5.064068 -0.541176 2.339010 46 1 0 3.254696 -0.530814 -1.559484 47 1 0 7.242889 -0.012507 1.340621 48 1 0 5.451973 0.002648 -2.575256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430043 0.000000 3 F 8.750867 4.687456 0.000000 4 O 4.497242 4.261840 6.304222 0.000000 5 N 4.899544 3.420391 6.053561 2.984197 0.000000 6 N 2.573555 5.382694 8.719716 3.123462 4.945687 7 N 5.805216 4.563041 6.340337 2.859711 1.361134 8 N 6.986954 4.558780 5.835067 4.799641 2.196660 9 N 9.349027 12.934217 15.822839 9.619672 11.442455 10 C 3.769697 2.880058 5.669379 1.412329 2.464642 11 C 2.837289 3.123288 6.378149 2.386932 3.823072 12 C 3.503002 2.910361 6.372225 2.406417 1.448892 13 C 4.964913 2.371750 4.139947 2.421682 2.835610 14 C 3.988456 4.114823 6.371803 2.818883 5.004363 15 C 1.755620 4.177257 7.842052 2.980546 4.316005 16 C 5.210849 1.356954 3.592807 3.735921 3.313214 17 C 6.203700 3.617725 3.615031 2.755192 3.619833 18 C 2.542998 6.292053 9.970909 4.342447 5.733429 19 C 6.533640 2.340344 2.347552 4.869848 4.340408 20 C 7.367646 4.114593 2.357893 4.143492 4.581398 21 C 5.764925 3.432906 5.731643 4.208694 1.345600 22 C 1.710307 6.015480 10.141515 5.029907 5.801315 23 C 7.481543 3.594866 1.344256 4.997548 4.858810 24 C 3.975479 7.679938 11.131453 5.174372 6.777585 25 C 6.931795 5.059275 6.174960 4.064702 2.089938 26 C 4.687579 8.734474 12.415740 6.486077 7.792601 27 C 4.985274 8.163104 11.110885 5.014004 7.064244 28 C 6.062492 10.025494 13.530551 7.443622 8.886502 29 C 6.297768 9.530195 12.338353 6.196653 8.252747 30 C 6.763565 10.392410 13.503965 7.326332 9.100921 31 C 8.182229 11.785006 14.765764 8.564226 10.371478 32 H 2.792818 2.384293 6.103136 3.303376 4.044302 33 H 3.169192 3.894578 7.417857 2.544875 2.078337 34 H 3.161223 2.315398 6.432446 3.354517 2.058557 35 H 4.442764 4.959764 6.899082 2.520720 5.199296 36 H 4.846245 3.913214 5.431622 3.125291 5.125770 37 H 3.964936 4.650107 7.072040 3.841581 5.918630 38 H 5.097460 4.559369 6.328698 0.973982 2.528165 39 H 6.397341 4.495214 4.500296 2.338789 3.878541 40 H 6.954778 2.578772 2.611505 5.840615 5.017223 41 H 8.320053 5.198051 2.599298 4.766035 5.400561 42 H 5.638793 2.994111 5.760078 4.855162 2.130652 43 H 2.443811 6.819560 11.099652 6.059353 6.590220 44 H 7.884212 6.062132 6.605335 4.668576 3.130956 45 H 4.404764 8.663044 12.625253 6.916912 7.887626 46 H 4.928188 7.581422 10.212802 4.183449 6.531922 47 H 6.755627 10.860841 14.509631 8.450182 9.722261 48 H 7.127439 10.039406 12.483895 6.422502 8.675771 6 7 8 9 10 6 N 0.000000 7 N 5.282725 0.000000 8 N 7.125269 2.269273 0.000000 9 N 7.620594 11.152595 13.296751 0.000000 10 C 3.259830 2.981969 4.402460 10.472517 0.000000 11 C 2.489960 4.477489 5.836227 10.058487 1.558255 12 C 3.662333 2.431738 3.608419 10.610242 1.545996 13 C 4.680632 3.329041 4.134874 11.886871 1.529508 14 C 2.976561 5.407601 6.876440 10.043138 2.541893 15 C 1.301452 4.944971 6.490697 8.878774 2.539553 16 C 5.549035 4.139680 4.254960 12.994712 2.566498 17 C 5.484130 3.630009 4.466114 12.256977 2.548596 18 C 1.378003 6.117709 7.906861 6.863372 4.428597 19 C 6.873246 5.025796 4.697687 14.281084 3.858725 20 C 6.819314 4.602430 4.890555 13.600100 3.841660 21 C 6.177940 2.211267 1.325444 12.736159 3.512938 22 C 2.318919 6.444834 7.937449 7.764793 4.748044 23 C 7.395734 5.194979 4.979737 14.531323 4.325136 24 C 2.452756 6.938891 8.891456 5.399630 5.567896 25 C 6.594349 1.327912 1.355663 12.344748 4.069110 26 C 3.742705 7.995417 9.863360 4.835590 6.807123 27 C 2.837662 6.985463 9.108526 4.835856 5.723347 28 C 4.879160 8.940828 10.899797 3.515423 7.935569 29 C 4.222148 8.046261 10.219039 3.514421 7.023818 30 C 5.079202 8.971202 11.071220 2.592825 8.038250 31 C 6.469308 10.144715 12.275038 1.169513 9.364069 32 H 3.324367 4.945822 5.917157 10.938247 2.137545 33 H 3.113516 2.718842 4.223246 9.658860 2.161913 34 H 4.068075 3.309115 3.924159 11.203256 2.202345 35 H 2.752447 5.346202 7.080601 9.273426 2.816511 36 H 4.023742 5.500230 6.754225 11.015367 2.759902 37 H 3.183312 6.417069 7.837791 10.016273 3.494640 38 H 3.848783 2.036290 4.122874 9.902821 1.933743 39 H 5.242539 3.558266 4.830383 11.547095 2.716353 40 H 7.615020 5.836893 5.197574 15.126464 4.719945 41 H 7.550300 5.199950 5.514516 13.995443 4.713508 42 H 6.481476 3.238621 2.156153 13.288400 3.897815 43 H 3.361986 7.264569 8.659038 7.723975 5.755720 44 H 7.321924 2.102273 2.148573 12.605188 4.910177 45 H 4.100922 8.244055 9.944794 5.638852 7.038064 46 H 2.461414 6.386203 8.548214 5.654350 5.009873 47 H 5.844841 9.812473 11.704604 3.497670 8.886344 48 H 4.854029 8.327392 10.560012 3.495574 7.401790 11 12 13 14 15 11 C 0.000000 12 C 2.545313 0.000000 13 C 2.525510 2.526997 0.000000 14 C 1.524869 3.897545 3.047122 0.000000 15 C 1.501485 2.900742 3.863748 2.487793 0.000000 16 C 3.175416 3.077250 1.395181 3.820188 4.503120 17 C 3.562052 3.647505 1.396628 3.591513 4.895516 18 C 3.667899 4.466172 5.897021 4.266681 2.218652 19 C 4.455934 4.380338 2.452270 4.840898 5.842580 20 C 4.741739 4.805124 2.441124 4.652955 6.155782 21 C 4.798738 2.532046 3.406172 5.982960 5.410528 22 C 3.907402 4.485808 6.150568 4.791947 2.435310 23 C 5.077955 5.073903 2.795699 5.163891 6.528507 24 C 4.932552 5.642781 7.050258 5.295560 3.580072 25 C 5.598275 3.472933 4.018079 6.504951 6.180491 26 C 6.160056 6.688366 8.310195 6.611989 4.721833 27 C 5.227419 6.048151 7.132726 5.283729 4.132019 28 C 7.355787 7.866568 9.434957 7.672369 5.972275 29 C 6.591135 7.328069 8.411511 6.556718 5.516240 30 C 7.549567 8.156162 9.488599 7.656457 6.313079 31 C 8.920984 9.494179 10.794086 8.952611 7.719313 32 H 1.095838 2.800780 2.645970 2.150764 2.109983 33 H 2.852151 1.093733 3.456621 4.186920 2.642985 34 H 2.733558 1.090652 2.893841 4.204447 3.056595 35 H 2.162177 4.183274 3.501580 1.090996 2.748895 36 H 2.167789 4.228145 2.671318 1.092979 3.441571 37 H 2.163254 4.700642 3.999655 1.092158 2.728878 38 H 3.222284 2.434086 2.691958 3.769567 3.741929 39 H 3.744639 3.893688 2.131750 3.595040 4.909763 40 H 5.172844 5.056535 3.427960 5.627998 6.493908 41 H 5.622005 5.717835 3.426282 5.354838 7.007452 42 H 4.941585 2.866063 3.708963 6.203303 5.552983 43 H 4.942683 5.337531 7.144474 5.843048 3.495805 44 H 6.458207 4.456125 4.813291 7.234821 7.034330 45 H 6.337474 6.752507 8.532342 6.954555 4.842738 46 H 4.582763 5.550694 6.334056 4.472154 3.733831 47 H 8.292709 8.716214 10.397163 8.668253 6.865998 48 H 7.061322 7.840273 8.701631 6.855019 6.152682 16 17 18 19 20 16 C 0.000000 17 C 2.371376 0.000000 18 C 6.656954 6.785530 0.000000 19 C 1.385048 2.785743 8.015340 0.000000 20 C 2.757876 1.391156 8.125725 2.427414 0.000000 21 C 3.402799 4.126518 6.926047 4.114585 4.740650 22 C 6.650019 7.239913 1.376707 8.011436 8.519659 23 C 2.366268 2.385766 8.641229 1.387342 1.386591 24 C 7.942072 7.779580 1.463865 9.288013 9.147666 25 C 4.568066 4.127703 7.415049 5.157404 4.759227 26 C 9.124224 9.107222 2.503324 10.490443 10.477515 27 C 8.197259 7.624031 2.482352 9.483600 8.982139 28 C 10.336408 10.121127 3.772413 11.691805 11.500020 29 C 9.524616 8.803615 3.759365 10.793582 10.149492 30 C 10.525351 9.993550 4.270569 11.838798 11.359733 31 C 11.874458 11.218549 5.693869 13.172452 12.572963 32 H 2.772254 3.861907 4.307414 4.004176 4.836119 33 H 4.134316 4.466911 3.700746 5.457661 5.718921 34 H 2.952034 4.198969 4.728591 4.236815 5.201134 35 H 4.536943 3.777117 4.084914 5.553107 4.932371 36 H 3.346384 2.967769 5.334202 4.130016 3.813850 37 H 4.554501 4.598214 4.284627 5.519001 5.551462 38 H 3.973577 2.852640 4.935218 5.020446 4.164769 39 H 3.353037 1.084757 6.559291 3.870464 2.148299 40 H 2.153560 3.868440 8.681087 1.082752 3.412985 41 H 3.841455 2.165380 8.883553 3.402294 1.083672 42 H 3.308725 4.620081 7.163378 3.951547 5.120546 43 H 7.563257 8.271767 2.221498 8.916554 9.540231 44 H 5.449437 4.657387 8.148053 5.914278 5.172658 45 H 9.207037 9.458912 2.733590 10.582818 10.810103 46 H 7.471058 6.707848 2.674929 8.705135 8.044347 47 H 11.248281 11.131467 4.647436 12.615592 12.512066 48 H 9.896481 8.927544 4.628972 11.106130 10.232806 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712639 8.831190 0.000000 24 C 8.029882 2.531730 9.800544 0.000000 25 C 2.088127 7.664351 5.218840 8.242732 0.000000 26 C 8.988238 3.009684 11.079723 1.404624 9.261080 27 C 8.384859 3.777867 9.803637 1.404091 8.289886 28 C 10.114098 4.392373 12.197043 2.426414 10.192584 29 C 9.580007 4.954228 11.045203 2.426792 9.315004 30 C 10.391765 5.209733 12.190238 2.806806 10.224745 31 C 11.665656 6.608606 13.464080 4.230118 11.364240 32 H 4.769471 4.220625 4.865853 5.680615 5.927946 33 H 3.261236 3.777365 6.106297 4.774110 3.893349 34 H 2.649944 4.436710 5.188275 6.039524 4.135371 35 H 6.311395 4.899769 5.687780 4.867324 6.504612 36 H 5.949339 5.809664 4.297994 6.363907 6.447517 37 H 6.865254 4.714020 5.933255 5.295252 7.529941 38 H 3.739651 5.586803 5.062922 5.681599 3.225949 39 H 4.610272 7.203575 3.373269 7.386106 4.186533 40 H 4.582603 8.531017 2.162927 10.015076 5.868558 41 H 5.564382 9.384370 2.145001 9.807250 5.253197 42 H 1.081376 6.874906 4.810005 8.375869 3.149190 43 H 7.546216 1.080706 9.799436 2.937954 8.440846 44 H 3.132706 8.506001 5.764202 8.850059 1.081018 45 H 8.994339 2.702394 11.292736 2.164376 9.473720 46 H 7.867704 4.051526 8.926583 2.148256 7.689553 47 H 10.908481 5.048646 13.172177 3.409700 11.036494 48 H 10.017606 5.899584 11.226770 3.410456 9.563242 26 27 28 29 30 26 C 0.000000 27 C 2.414957 0.000000 28 C 1.383375 2.789149 0.000000 29 C 2.789136 1.384572 2.428173 0.000000 30 C 2.413499 2.413479 1.404939 1.403694 0.000000 31 C 3.714525 3.714981 2.451258 2.450561 1.423312 32 H 6.801514 6.139128 8.069385 7.517479 8.391146 33 H 5.748037 5.239966 6.896313 6.477665 7.221751 34 H 6.982085 6.636294 8.247154 7.956053 8.687571 35 H 6.245532 4.596870 7.173899 5.788071 6.985839 36 H 7.692673 6.285046 8.740073 7.524624 8.674388 37 H 6.527843 5.373987 7.590643 6.619768 7.638255 38 H 6.928014 5.497779 7.832130 6.594426 7.693478 39 H 8.741812 7.057610 9.649841 8.147387 9.392618 40 H 11.161488 10.312816 12.409519 11.648949 12.641982 41 H 11.164155 9.507921 12.112664 10.597721 11.862430 42 H 9.277634 8.870346 10.478580 10.118890 10.871353 43 H 2.893152 4.318004 4.226079 5.310271 5.280148 44 H 9.867513 8.766366 10.700605 9.689728 10.625696 45 H 1.085485 3.404500 2.130746 3.874570 3.391294 46 H 3.394424 1.084486 3.873568 2.145891 3.399590 47 H 2.145966 3.873891 1.084752 3.410640 2.159858 48 H 3.874046 2.147661 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786469 0.000000 33 H 8.548212 3.310833 0.000000 34 H 10.063665 2.564228 1.776553 0.000000 35 H 8.219402 3.060406 4.288673 4.715924 0.000000 36 H 9.944195 2.495878 4.741214 4.512590 1.773153 37 H 8.929059 2.486835 4.912195 4.842172 1.770622 38 H 8.880726 4.030836 2.562609 3.493836 3.465896 39 H 10.551080 4.312873 4.500873 4.652446 3.456067 40 H 14.001043 4.537098 6.138493 4.707487 6.436104 41 H 13.012860 5.811837 6.567222 6.203807 5.484701 42 H 12.189182 4.674332 3.655765 2.544450 6.693056 43 H 6.607490 5.156879 4.585097 5.191566 5.964908 44 H 11.682635 6.870307 4.781462 5.187382 7.118550 45 H 4.579925 6.829618 5.821770 6.888211 6.745147 46 H 4.593560 5.575367 4.870829 6.225615 3.671755 47 H 2.674582 8.946447 7.721377 9.033288 8.215082 48 H 2.673210 8.049189 7.049656 8.558252 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969770 4.805632 0.000000 39 H 3.121088 4.650303 2.379668 0.000000 40 H 4.943071 6.182263 5.997302 4.953134 0.000000 41 H 4.481478 6.247284 4.716449 2.499072 4.300428 42 H 6.156893 6.977050 4.550160 5.268457 4.182047 43 H 6.855927 5.695875 6.559536 8.254992 9.370550 44 H 7.140528 8.292080 3.747824 4.554804 6.654198 45 H 8.035058 6.819305 7.355169 9.204465 11.168084 46 H 5.409985 4.670993 4.717724 6.090863 9.582374 47 H 9.745509 8.546055 8.812979 10.685989 13.296842 48 H 7.740954 6.969374 6.783116 8.171819 12.015272 41 42 43 44 45 41 H 0.000000 42 H 6.033593 0.000000 43 H 10.423728 7.524030 0.000000 44 H 5.464217 4.165664 9.284354 0.000000 45 H 11.571159 9.171722 2.215132 10.153506 0.000000 46 H 8.520973 8.401704 4.799677 8.142897 4.297928 47 H 13.147462 11.232684 4.669129 11.548917 2.454289 48 H 10.576010 10.632294 6.335558 9.840505 4.959459 46 47 48 46 H 0.000000 47 H 4.958319 0.000000 48 H 2.478790 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): 0.2935639 0.0605515 0.0594127 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 3101.8270335662 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000001 0.000003 -0.000013 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2567 210. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 5 cycles NFock= 5 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 0.000000237 -0.000001953 -0.000002290 2 9 0.000000296 -0.000002703 -0.000002016 3 9 0.000000522 0.000002038 -0.000002330 4 8 -0.000000149 0.000001829 0.000001577 5 7 -0.000000312 -0.000000114 0.000000844 6 7 0.000001061 0.000001226 -0.000002417 7 7 0.000001383 -0.000000720 0.000004389 8 7 -0.000001803 -0.000001384 0.000006187 9 7 0.000000832 0.000003985 0.000002511 10 6 0.000000134 0.000000926 -0.000001951 11 6 0.000000081 -0.000000910 -0.000002212 12 6 -0.000000581 -0.000001984 0.000001183 13 6 0.000000678 0.000000392 0.000001001 14 6 0.000000140 0.000001899 -0.000003512 15 6 -0.000001202 -0.000003615 -0.000000511 16 6 0.000000094 -0.000000734 -0.000002363 17 6 0.000000216 0.000002617 -0.000000888 18 6 -0.000000094 -0.000001034 -0.000000855 19 6 0.000000225 -0.000000604 -0.000002050 20 6 0.000000656 0.000003217 -0.000001229 21 6 -0.000001672 -0.000001185 0.000003452 22 6 -0.000000180 -0.000004952 -0.000001831 23 6 -0.000000452 0.000001031 -0.000001413 24 6 -0.000000222 -0.000000415 -0.000000231 25 6 0.000000708 -0.000002443 0.000006727 26 6 -0.000000712 -0.000001923 0.000000382 27 6 0.000000406 0.000001756 0.000001242 28 6 0.000000510 -0.000000437 0.000000476 29 6 0.000000080 0.000002759 -0.000000651 30 6 -0.000000064 0.000001784 0.000002331 31 6 -0.000000568 0.000001295 0.000000974 32 1 -0.000000062 -0.000001887 -0.000003040 33 1 -0.000000215 -0.000002148 0.000001944 34 1 -0.000000359 -0.000003265 0.000000714 35 1 0.000000413 0.000002492 -0.000003015 36 1 0.000000319 0.000002067 -0.000004337 37 1 0.000000297 0.000000960 -0.000005108 38 1 -0.000000009 0.000001891 0.000001887 39 1 -0.000000084 0.000003837 -0.000000164 40 1 -0.000000190 -0.000001742 -0.000003013 41 1 0.000000590 0.000004679 -0.000000848 42 1 -0.000000161 -0.000004149 0.000002538 43 1 -0.000000760 -0.000005271 -0.000000766 44 1 -0.000000030 0.000000901 0.000006918 45 1 -0.000000152 -0.000003377 -0.000000037 46 1 0.000000168 0.000002633 -0.000000467 47 1 -0.000000401 -0.000001718 0.000001091 48 1 0.000000390 0.000004450 0.000001174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006918 RMS 0.000002115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002410 RMS 0.000000440 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= -7.98D-10 DEPred=-8.17D-10 R= 9.77D-01 Trust test= 9.77D-01 RLast= 3.92D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00241 0.00435 0.00499 0.00700 Eigenvalues --- 0.00927 0.01008 0.01300 0.01435 0.01566 Eigenvalues --- 0.01613 0.01801 0.01865 0.02029 0.02041 Eigenvalues --- 0.02101 0.02118 0.02127 0.02141 0.02170 Eigenvalues --- 0.02172 0.02188 0.02207 0.02212 0.02227 Eigenvalues --- 0.02234 0.02253 0.02259 0.02271 0.02327 Eigenvalues --- 0.02392 0.02458 0.02551 0.02876 0.03817 Eigenvalues --- 0.04059 0.04467 0.04965 0.05120 0.05439 Eigenvalues --- 0.05629 0.05671 0.05860 0.06673 0.06934 Eigenvalues --- 0.07351 0.07587 0.08326 0.09230 0.12777 Eigenvalues --- 0.14319 0.15266 0.15550 0.15976 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16011 0.16040 0.16129 0.16300 0.17046 Eigenvalues --- 0.17426 0.19034 0.19302 0.20964 0.21989 Eigenvalues --- 0.22448 0.22753 0.22910 0.23393 0.23777 Eigenvalues --- 0.23857 0.24308 0.24516 0.24797 0.24968 Eigenvalues --- 0.25009 0.25202 0.25861 0.26076 0.26976 Eigenvalues --- 0.27536 0.28257 0.29021 0.30401 0.30822 Eigenvalues --- 0.31726 0.32392 0.33084 0.33504 0.34350 Eigenvalues --- 0.34459 0.34546 0.34594 0.34843 0.35267 Eigenvalues --- 0.35310 0.35376 0.35405 0.35515 0.35577 Eigenvalues --- 0.35649 0.35777 0.35836 0.35929 0.36178 Eigenvalues --- 0.36572 0.39224 0.41402 0.41886 0.42187 Eigenvalues --- 0.42376 0.42958 0.44710 0.45094 0.45968 Eigenvalues --- 0.46363 0.46677 0.46820 0.47100 0.47438 Eigenvalues --- 0.47920 0.48342 0.48475 0.49950 0.51006 Eigenvalues --- 0.52091 0.52936 0.54265 0.55087 0.59225 Eigenvalues --- 0.62654 0.62917 1.21872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.80538601D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40414874D-03 Quartic linear search produced a step of -0.09495. Iteration 1 RMS(Cart)= 0.00003804 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 -0.00000 0.00000 0.00000 2.56427 R4 2.54028 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00001 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 -0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 -0.00000 -0.00000 -0.00000 2.50939 R13 2.50473 -0.00000 -0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 -0.00000 0.00000 0.00000 2.21006 R16 2.94467 0.00000 -0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 -0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 -0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 -0.00000 -0.00000 -0.00000 2.63651 R25 2.63924 0.00000 -0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 -0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 -0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 -0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65436 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 -0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 -0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 0.00000 -0.00000 0.00000 0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 -0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09125 -0.00000 -0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 -0.00000 -0.00000 -0.00000 2.26723 A6 1.95060 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78030 -0.00000 -0.00000 -0.00000 -0.00000 1.78029 A8 1.78550 -0.00000 -0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 -0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 -0.00000 0.00001 0.00001 1.93291 A12 1.92262 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00001 -0.00000 1.91547 A14 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 -0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 -0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 -0.00000 0.00000 0.00000 1.87851 A21 1.93244 -0.00000 -0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 -0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95714 0.00000 -0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 -0.00000 0.00000 0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 -0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 -0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 -0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 -0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 -0.00000 0.00000 0.00000 2.13356 A43 2.05747 0.00000 -0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 0.00000 -0.00000 0.00000 0.00000 2.00122 A46 2.08213 0.00000 -0.00000 0.00000 0.00000 2.08214 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 -0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 -0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00001 -0.00000 2.12504 A51 2.06618 0.00000 -0.00000 0.00000 0.00000 2.06618 A52 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21554 0.00000 -0.00000 0.00001 0.00000 2.21555 A57 1.92795 0.00000 -0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00001 -0.00001 2.10404 A59 2.25112 0.00000 -0.00000 0.00001 0.00000 2.25113 A60 2.06807 0.00000 -0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 -0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 -0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00001 0.00001 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 -0.00000 -0.00000 -0.00000 2.15230 A69 2.11162 -0.00000 -0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 -0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 -0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 -0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 -0.00000 0.00000 0.00000 2.08847 A82 2.09709 0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 -0.00000 -0.00000 -0.00000 2.09763 A84 3.14224 -0.00000 -0.00000 -0.00001 -0.00001 3.14223 A85 3.14218 -0.00000 -0.00001 -0.00001 -0.00002 3.14217 D1 0.00805 -0.00000 -0.00000 -0.00003 -0.00004 0.00801 D2 -3.12971 -0.00000 -0.00000 -0.00001 -0.00001 -3.12972 D3 -0.00650 0.00000 0.00000 0.00003 0.00003 -0.00647 D4 -3.13630 0.00000 0.00000 0.00001 0.00001 -3.13629 D5 -2.88024 -0.00000 0.00000 -0.00002 -0.00002 -2.88026 D6 -0.80516 -0.00000 0.00000 -0.00002 -0.00002 -0.80518 D7 1.31764 -0.00000 0.00000 -0.00002 -0.00001 1.31762 D8 3.00435 -0.00000 -0.00000 0.00001 0.00001 3.00436 D9 0.01582 -0.00000 0.00000 0.00000 0.00000 0.01582 D10 -1.03728 0.00000 -0.00000 0.00002 0.00002 -1.03726 D11 1.04840 -0.00000 -0.00000 0.00002 0.00001 1.04842 D12 3.10300 -0.00000 -0.00000 0.00002 0.00001 3.10301 D13 1.91593 0.00000 -0.00001 0.00003 0.00002 1.91595 D14 -2.28157 -0.00000 -0.00001 0.00002 0.00002 -2.28155 D15 -0.22698 0.00000 -0.00000 0.00002 0.00002 -0.22696 D16 -0.02258 0.00000 0.00000 -0.00000 -0.00000 -0.02258 D17 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D18 -2.99088 0.00000 0.00000 -0.00001 -0.00001 -2.99088 D19 0.16093 0.00000 0.00000 -0.00000 -0.00000 0.16093 D20 -0.00712 0.00000 0.00000 0.00003 0.00003 -0.00709 D21 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13945 -0.00000 -0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 0.00000 0.00000 -0.00000 0.00000 3.12844 D26 0.01820 -0.00000 -0.00000 0.00000 0.00000 0.01820 D27 -3.13419 0.00000 -0.00000 -0.00000 -0.00000 -3.13419 D28 -0.00830 -0.00000 0.00000 -0.00000 0.00000 -0.00830 D29 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 -0.00000 0.00001 -0.00003 -0.00002 -0.95170 D31 1.21805 -0.00000 0.00001 -0.00003 -0.00003 1.21802 D32 -3.01975 -0.00000 0.00001 -0.00003 -0.00002 -3.01978 D33 -3.01109 -0.00000 0.00001 -0.00003 -0.00002 -3.01111 D34 -0.84137 -0.00000 0.00001 -0.00003 -0.00002 -0.84140 D35 1.20402 -0.00000 0.00001 -0.00003 -0.00002 1.20399 D36 1.14487 0.00000 0.00001 -0.00003 -0.00002 1.14485 D37 -2.96860 0.00000 0.00001 -0.00003 -0.00002 -2.96862 D38 -0.92322 0.00000 0.00001 -0.00003 -0.00002 -0.92324 D39 1.28088 0.00000 -0.00000 0.00001 0.00001 1.28090 D40 -0.80575 0.00000 -0.00000 0.00002 0.00001 -0.80574 D41 -2.90744 -0.00000 -0.00000 0.00002 0.00002 -2.90742 D42 -2.96398 0.00000 -0.00000 0.00001 0.00001 -2.96397 D43 1.23257 0.00000 -0.00000 0.00001 0.00001 1.23258 D44 -0.86912 0.00000 -0.00000 0.00001 0.00001 -0.86910 D45 -0.84455 -0.00000 -0.00000 0.00001 0.00000 -0.84454 D46 -2.93118 -0.00000 -0.00000 0.00001 0.00001 -2.93117 D47 1.25032 -0.00000 -0.00000 0.00001 0.00001 1.25033 D48 -3.05554 0.00000 -0.00000 0.00002 0.00001 -3.05553 D49 0.07480 0.00000 -0.00001 0.00003 0.00002 0.07482 D50 1.17320 -0.00000 -0.00000 0.00002 0.00001 1.17321 D51 -1.97965 -0.00000 -0.00001 0.00003 0.00002 -1.97963 D52 -0.95046 0.00000 -0.00000 0.00002 0.00002 -0.95044 D53 2.17987 0.00000 -0.00001 0.00003 0.00003 2.17990 D54 1.11688 0.00000 -0.00000 0.00002 0.00002 1.11689 D55 -0.98189 -0.00000 -0.00000 0.00001 0.00001 -0.98188 D56 -3.07471 -0.00000 -0.00000 0.00001 0.00001 -3.07469 D57 -1.06864 0.00000 -0.00000 0.00002 0.00002 -1.06862 D58 3.11578 0.00000 -0.00000 0.00002 0.00001 3.11580 D59 1.02297 0.00000 -0.00000 0.00002 0.00002 1.02298 D60 -3.13260 0.00000 -0.00000 0.00002 0.00002 -3.13258 D61 1.05182 0.00000 -0.00000 0.00001 0.00001 1.05183 D62 -1.04100 0.00000 -0.00000 0.00001 0.00001 -1.04098 D63 1.78004 -0.00000 0.00001 -0.00004 -0.00003 1.78001 D64 -1.35726 0.00000 0.00001 -0.00001 -0.00001 -1.35727 D65 -2.32874 -0.00000 0.00001 -0.00004 -0.00003 -2.32878 D66 0.81714 0.00000 0.00001 -0.00001 -0.00001 0.81714 D67 -0.24802 -0.00000 0.00001 -0.00004 -0.00003 -0.24805 D68 2.89786 0.00000 0.00001 -0.00001 -0.00001 2.89786 D69 -0.00042 0.00000 -0.00000 0.00001 0.00001 -0.00041 D70 3.12784 0.00000 -0.00000 0.00001 0.00001 3.12785 D71 -3.13126 0.00000 0.00000 -0.00000 -0.00000 -3.13126 D72 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13047 -0.00000 0.00000 -0.00001 -0.00001 -3.13048 D74 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D75 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D76 -3.13510 -0.00000 -0.00000 0.00000 0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 0.00000 0.00000 3.13213 D78 -0.00731 -0.00000 -0.00000 0.00000 0.00000 -0.00731 D79 0.00365 0.00000 -0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 -0.00000 0.00000 0.00000 -3.13579 D81 0.00106 0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D84 -0.00481 0.00000 -0.00000 0.00000 0.00000 -0.00481 D85 0.00412 -0.00000 -0.00000 -0.00002 -0.00003 0.00410 D86 3.13265 -0.00000 -0.00000 -0.00000 -0.00000 3.13264 D87 -3.13304 -0.00000 -0.00000 -0.00002 -0.00002 -3.13306 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13318 0.00000 -0.00001 0.00002 0.00002 3.13319 D90 -0.00883 0.00000 -0.00001 0.00002 0.00002 -0.00881 D91 -0.01303 -0.00000 -0.00001 0.00002 0.00001 -0.01302 D92 3.12815 -0.00000 -0.00001 0.00002 0.00002 3.12816 D93 3.14125 0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 -0.00000 -0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00038 0.00000 -0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 0.00000 -0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 -0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D104 3.13928 -0.00000 -0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 -0.00000 0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 -0.00000 -0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 0.00000 -0.00000 0.00000 0.00000 3.14067 D115 3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 -0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 -0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 -0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.735027D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762517 -1.455073 2.590435 2 9 0 -3.561834 -1.048598 1.718473 3 9 0 -6.947553 -0.992759 -1.522829 4 8 0 -0.807682 0.399050 -1.193946 5 7 0 -2.257747 1.996759 0.867629 6 7 0 1.601009 -1.022997 0.195976 7 7 0 -2.031162 2.790974 -0.214295 8 7 0 -3.939275 3.410030 0.846598 9 7 0 8.794865 0.585857 -1.736254 10 6 0 -1.524005 -0.145517 -0.105372 11 6 0 -0.842100 -1.500591 0.250915 12 6 0 -1.428989 0.829417 1.090697 13 6 0 -2.985887 -0.386694 -0.485014 14 6 0 -0.760182 -2.410533 -0.969953 15 6 0 0.517618 -1.308573 0.858164 16 6 0 -3.939363 -0.824905 0.434434 17 6 0 -3.439128 -0.162277 -1.786852 18 6 0 2.690556 -0.894695 1.029834 19 6 0 -5.271808 -1.035823 0.120650 20 6 0 -4.765705 -0.361203 -2.155549 21 6 0 -3.401147 2.371486 1.470009 22 6 0 2.418696 -1.092697 2.364828 23 6 0 -5.660241 -0.796030 -1.189440 24 6 0 3.998807 -0.576507 0.455260 25 6 0 -3.068998 3.618281 -0.171770 26 6 0 5.138450 -0.425214 1.262287 27 6 0 4.132666 -0.416444 -0.933239 28 6 0 6.369857 -0.126818 0.707018 29 6 0 5.359699 -0.118062 -1.501043 30 6 0 6.491497 0.029238 -0.683917 31 6 0 7.756026 0.335078 -1.261190 32 1 0 -1.480515 -1.969655 1.008058 33 1 0 -0.389206 1.150162 1.201268 34 1 0 -1.756508 0.368719 2.023440 35 1 0 -0.120676 -1.965462 -1.733639 36 1 0 -1.752433 -2.573010 -1.398486 37 1 0 -0.342983 -3.381430 -0.694064 38 1 0 -1.068233 1.335004 -1.262821 39 1 0 -2.717870 0.173112 -2.524414 40 1 0 -5.975979 -1.371792 0.871397 41 1 0 -5.105620 -0.184815 -3.169300 42 1 0 -3.785038 1.870060 2.347833 43 1 0 3.092969 -1.056259 3.208601 44 1 0 -3.189410 4.403944 -0.904460 45 1 0 5.064091 -0.541205 2.338992 46 1 0 3.254685 -0.530797 -1.559484 47 1 0 7.242911 -0.012559 1.340586 48 1 0 5.451961 0.002641 -2.575276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430073 0.000000 3 F 8.750876 4.687457 0.000000 4 O 4.497203 4.261834 6.304230 0.000000 5 N 4.899509 3.420348 6.053576 2.984201 0.000000 6 N 2.573556 5.382713 8.719697 3.123443 4.945710 7 N 5.805176 4.562989 6.340330 2.859707 1.361132 8 N 6.986919 4.558728 5.835107 4.799657 2.196660 9 N 9.349024 12.934241 15.822809 9.619662 11.442512 10 C 3.769681 2.880054 5.669380 1.412327 2.464640 11 C 2.837291 3.123296 6.378135 2.386932 3.823068 12 C 3.502971 2.910339 6.372235 2.406415 1.448891 13 C 4.964912 2.371748 4.139948 2.421685 2.835609 14 C 3.988468 4.114822 6.371759 2.818899 5.004362 15 C 1.755619 4.177278 7.842044 2.980530 4.316012 16 C 5.210866 1.356954 3.592806 3.735922 3.313197 17 C 6.203691 3.617724 3.615031 2.755202 3.619858 18 C 2.542997 6.292081 9.970900 4.342424 5.733456 19 C 6.533658 2.340345 2.347551 4.869851 4.340402 20 C 7.367642 4.114592 2.357893 4.143502 4.581424 21 C 5.764893 3.432860 5.731686 4.208708 1.345602 22 C 1.710305 6.015518 10.141522 5.029880 5.801332 23 C 7.481551 3.594867 1.344255 4.997556 4.858824 24 C 3.975477 7.679965 11.131437 5.174353 6.777626 25 C 6.931753 5.059216 6.174969 4.064708 2.089932 26 C 4.687577 8.734509 12.415733 6.486060 7.792653 27 C 4.985272 8.163120 11.110851 5.013984 7.064280 28 C 6.062490 10.025528 13.530539 7.443606 8.886559 29 C 6.297767 9.530211 12.338314 6.196636 8.252791 30 C 6.763562 10.392433 13.503936 7.326315 9.100973 31 C 8.182227 11.785029 14.765732 8.564211 10.371533 32 H 2.792830 2.384308 6.103132 3.303376 4.044285 33 H 3.169148 3.894562 7.417865 2.544866 2.078337 34 H 3.161200 2.315382 6.432463 3.354515 2.058556 35 H 4.442763 4.959767 6.899046 2.520747 5.199314 36 H 4.846261 3.913208 5.431567 3.125305 5.125759 37 H 3.964960 4.650101 7.071983 3.841596 5.918625 38 H 5.097426 4.559355 6.328703 0.973982 2.528177 39 H 6.397324 4.495213 4.500293 2.338806 3.878577 40 H 6.954808 2.578777 2.611501 5.840618 5.017210 41 H 8.320043 5.198050 2.599299 4.766046 5.400596 42 H 5.638761 2.994074 5.760143 4.855175 2.130651 43 H 2.443807 6.819600 11.099664 6.059326 6.590237 44 H 7.884167 6.062070 6.605333 4.668577 3.130948 45 H 4.404762 8.663087 12.625259 6.916896 7.887679 46 H 4.928186 7.581428 10.212757 4.183426 6.531946 47 H 6.755626 10.860879 14.509624 8.450167 9.722322 48 H 7.127438 10.039416 12.483845 6.422486 8.675811 6 7 8 9 10 6 N 0.000000 7 N 5.282743 0.000000 8 N 7.125293 2.269278 0.000000 9 N 7.620596 11.152657 13.296819 0.000000 10 C 3.259831 2.981954 4.402464 10.472524 0.000000 11 C 2.489959 4.477479 5.836226 10.058489 1.558256 12 C 3.662357 2.431732 3.608418 10.610286 1.545996 13 C 4.680625 3.329018 4.134882 11.886866 1.529507 14 C 2.976554 5.407596 6.876442 10.043131 2.541895 15 C 1.301454 4.944972 6.490705 8.878777 2.539553 16 C 5.549038 4.139645 4.254945 12.994718 2.566497 17 C 5.484107 3.630013 4.466160 12.256951 2.548598 18 C 1.378003 6.117732 7.906889 6.863371 4.428599 19 C 6.873242 5.025768 4.697686 14.281079 3.858725 20 C 6.819288 4.602435 4.890611 13.600065 3.841661 21 C 6.177964 2.211269 1.325443 12.736219 3.512946 22 C 2.318919 6.444844 7.937466 7.764789 4.748045 23 C 7.395718 5.194971 4.979771 14.531301 4.325138 24 C 2.452756 6.938931 8.891500 5.399630 5.567900 25 C 6.594367 1.327911 1.355664 12.344815 4.069101 26 C 3.742706 7.995468 9.863417 4.835586 6.807131 27 C 2.837661 6.985499 9.108565 4.835859 5.723347 28 C 4.879161 8.940887 10.899862 3.515416 7.935578 29 C 4.222147 8.046306 10.219089 3.514426 7.023819 30 C 5.079201 8.971257 11.071280 2.592825 8.038254 31 C 6.469307 10.144775 12.275104 1.169513 9.364073 32 H 3.324369 4.945801 5.917143 10.938250 2.137545 33 H 3.113549 2.718843 4.223244 9.658915 2.161911 34 H 4.068098 3.309111 3.924157 11.203300 2.202348 35 H 2.752428 5.346218 7.080625 9.273409 2.816521 36 H 4.023733 5.500211 6.754217 11.015354 2.759899 37 H 3.183313 6.417063 7.837786 10.016276 3.494640 38 H 3.848781 2.036293 4.122895 9.902831 1.933742 39 H 5.242511 3.558289 4.830445 11.547061 2.716358 40 H 7.615025 5.836860 5.197557 15.126469 4.719947 41 H 7.550265 5.199967 5.514590 13.995393 4.713508 42 H 6.481495 3.238620 2.156154 13.288450 3.897824 43 H 3.361987 7.264582 8.659057 7.723973 5.755721 44 H 7.321938 2.102270 2.148573 12.605258 4.910164 45 H 4.100924 8.244108 9.944853 5.638845 7.038075 46 H 2.461412 6.386226 8.548240 5.654357 5.009867 47 H 5.844841 9.812537 11.704675 3.497658 8.886354 48 H 4.854029 8.327434 10.560058 3.495584 7.401789 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526998 0.000000 14 C 1.524869 3.897546 3.047107 0.000000 15 C 1.501485 2.900751 3.863747 2.487791 0.000000 16 C 3.175416 3.077245 1.395180 3.820172 4.503128 17 C 3.562040 3.647520 1.396629 3.591481 4.895503 18 C 3.667899 4.466198 5.897019 4.266674 2.218653 19 C 4.455928 4.380339 2.452271 4.840870 5.842584 20 C 4.741724 4.805139 2.441124 4.652914 6.155768 21 C 4.798738 2.532046 3.406187 5.982961 5.410537 22 C 3.907403 4.485824 6.150574 4.791943 2.435310 23 C 5.077944 5.073913 2.795701 5.163853 6.528502 24 C 4.932552 5.642816 7.050255 5.295551 3.580073 25 C 5.598267 3.472926 4.018066 6.504947 6.180492 26 C 6.160056 6.688408 8.310199 6.611977 4.721834 27 C 5.227418 6.048182 7.132713 5.283721 4.132020 28 C 7.355787 7.866613 9.434958 7.672356 5.972277 29 C 6.591134 7.328105 8.411497 6.556708 5.516241 30 C 7.549565 8.156203 9.488592 7.656444 6.313080 31 C 8.920982 9.494222 10.794077 8.952597 7.719313 32 H 1.095838 2.800766 2.645973 2.150763 2.109984 33 H 2.852153 1.093733 3.456620 4.186929 2.642996 34 H 2.733552 1.090652 2.893849 4.204439 3.056604 35 H 2.162178 4.183289 3.501573 1.090996 2.748885 36 H 2.167790 4.228139 2.671295 1.092979 3.441570 37 H 2.163252 4.700640 3.999636 1.092158 2.728879 38 H 3.222286 2.434093 2.691955 3.769578 3.741925 39 H 3.744629 3.893710 2.131753 3.595013 4.909747 40 H 5.172843 5.056533 3.427961 5.627975 6.493919 41 H 5.621987 5.717853 3.426283 5.354790 7.007432 42 H 4.941583 2.866059 3.708989 6.203301 5.552988 43 H 4.942682 5.337547 7.144481 5.843042 3.495804 44 H 6.458196 4.456116 4.813270 7.234815 7.034328 45 H 6.337475 6.752551 8.532353 6.954543 4.842739 46 H 4.582761 5.550716 6.334035 4.472149 3.733831 47 H 8.292709 8.716262 10.397168 8.668239 6.865999 48 H 7.061321 7.840305 8.701612 6.855012 6.152684 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656966 6.785513 0.000000 19 C 1.385048 2.785743 8.015346 0.000000 20 C 2.757874 1.391156 8.125706 2.427414 0.000000 21 C 3.402794 4.126566 6.926076 4.114595 4.740705 22 C 6.650041 7.239905 1.376707 8.011455 8.519654 23 C 2.366268 2.385767 8.641222 1.387342 1.386592 24 C 7.942082 7.779558 1.463864 9.288016 9.147641 25 C 4.568032 4.127725 7.415071 5.157380 4.759253 26 C 9.124241 9.107208 2.503324 10.490455 10.477499 27 C 8.197257 7.623997 2.482350 9.483589 8.982099 28 C 10.336423 10.121109 3.772413 11.691813 11.499998 29 C 9.524612 8.803579 3.759365 10.793568 10.149448 30 C 10.525355 9.993521 4.270568 11.838793 11.359697 31 C 11.874461 11.218519 5.693867 13.172445 12.572924 32 H 2.772261 3.861904 4.307417 4.004178 4.836114 33 H 4.134312 4.466921 3.700779 5.457661 5.718932 34 H 2.952038 4.198987 4.728620 4.236824 5.201153 35 H 4.536935 3.777093 4.084893 5.553088 4.932337 36 H 3.346360 2.967726 5.334195 4.129978 3.813795 37 H 4.554479 4.598179 4.284627 5.518963 5.551412 38 H 3.973570 2.852648 4.935212 5.020443 4.164778 39 H 3.353037 1.084757 6.559266 3.870463 2.148297 40 H 2.153562 3.868440 8.681103 1.082752 3.412984 41 H 3.841453 2.165378 8.883525 3.402294 1.083672 42 H 3.308738 4.620137 7.163401 3.951579 5.120614 43 H 7.563281 8.271762 2.221500 8.916578 9.540229 44 H 5.449397 4.657398 8.148072 5.914245 5.172674 45 H 9.207063 9.458907 2.733591 10.582840 10.810097 46 H 7.471046 6.707804 2.674927 8.705113 8.044296 47 H 11.248300 11.131453 4.647437 12.615606 12.512048 48 H 9.896471 8.927501 4.628972 11.106108 10.232753 21 22 23 24 25 21 C 0.000000 22 C 6.831678 0.000000 23 C 4.712679 8.831198 0.000000 24 C 8.029924 2.531729 9.800532 0.000000 25 C 2.088123 7.664361 5.218845 8.242771 0.000000 26 C 8.988292 3.009683 11.079720 1.404624 9.261133 27 C 8.384897 3.777865 9.803610 1.404090 8.289922 28 C 10.114158 4.392372 12.197035 2.426414 10.192646 29 C 9.580053 4.954228 11.045171 2.426793 9.315050 30 C 10.391820 5.209731 12.190216 2.806805 10.224803 31 C 11.665715 6.608604 13.464055 4.230117 11.364304 32 H 4.769457 4.220631 4.865851 5.680617 5.927925 33 H 3.261233 3.777380 6.106305 4.774156 3.893345 34 H 2.649943 4.436734 5.188292 6.039560 4.135364 35 H 6.311416 4.899752 5.687750 4.867301 6.504632 36 H 5.949332 5.809662 4.297943 6.363895 6.447500 37 H 6.865247 4.714021 5.933205 5.295250 7.529934 38 H 3.739671 5.586792 5.062927 5.681599 3.225958 39 H 4.610329 7.203559 3.373268 7.386077 4.186576 40 H 4.582601 8.531049 2.162925 10.015089 5.868523 41 H 5.564449 9.384356 2.145001 9.807214 5.253242 42 H 1.081376 6.874921 4.810065 8.375904 3.149188 43 H 7.546236 1.080706 9.799448 2.937956 8.440858 44 H 3.132702 8.506007 5.764196 8.850096 1.081018 45 H 8.994395 2.702393 11.292745 2.164376 9.473774 46 H 7.867730 4.051523 8.926544 2.148256 7.689575 47 H 10.908546 5.048646 13.172175 3.409699 11.036562 48 H 10.017647 5.899584 11.226729 3.410457 9.563286 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789149 0.000000 29 C 2.789138 1.384573 2.428175 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714524 3.714979 2.451256 2.450561 1.423312 32 H 6.801516 6.139129 8.069387 7.517480 8.391145 33 H 5.748088 5.240010 6.896368 6.477714 7.221805 34 H 6.982129 6.636325 8.247202 7.956088 8.687613 35 H 6.245506 4.596849 7.173873 5.788048 6.985813 36 H 7.692660 6.285032 8.740058 7.524607 8.674369 37 H 6.527835 5.373992 7.590636 6.619771 7.638250 38 H 6.928020 5.497777 7.832137 6.594427 7.693483 39 H 8.741789 7.057568 9.649813 8.147343 9.392580 40 H 11.161511 10.312813 12.409539 11.648944 12.641987 41 H 11.164126 9.507868 12.112629 10.597661 11.862380 42 H 9.277679 8.870377 10.478630 10.118927 10.871399 43 H 2.893155 4.318006 4.226082 5.310275 5.280151 44 H 9.867564 8.766400 10.700666 9.689774 10.625754 45 H 1.085484 3.404499 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873568 2.145891 3.399589 47 H 2.145966 3.873890 1.084751 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084922 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786469 0.000000 33 H 8.548267 3.310822 0.000000 34 H 10.063709 2.564208 1.776552 0.000000 35 H 8.219375 3.060406 4.288695 4.715930 0.000000 36 H 9.944175 2.495883 4.741215 4.512578 1.773153 37 H 8.929054 2.486827 4.912204 4.842158 1.770622 38 H 8.880732 4.030836 2.562612 3.493843 3.465922 39 H 10.551041 4.312871 4.500890 4.652468 3.456044 40 H 14.001046 4.537104 6.138493 4.707495 6.436088 41 H 13.012805 5.811829 6.567236 6.203829 5.484659 42 H 12.189232 4.674316 3.655755 2.544443 6.693071 43 H 6.607492 5.156882 4.585109 5.191589 5.964889 44 H 11.682701 6.870285 4.781457 5.187374 7.118568 45 H 4.579924 6.829621 5.821820 6.888259 6.745121 46 H 4.593559 5.575366 4.870864 6.225635 3.671738 47 H 2.674580 8.946449 7.721434 9.033339 8.215054 48 H 2.673210 8.049189 7.049703 8.558284 5.969595 36 37 38 39 40 36 H 0.000000 37 H 1.770962 0.000000 38 H 3.969774 4.805645 0.000000 39 H 3.121052 4.650273 2.379687 0.000000 40 H 4.943039 6.182230 5.997299 4.953134 0.000000 41 H 4.481419 6.247227 4.716461 2.499067 4.300427 42 H 6.156887 6.977036 4.550179 5.268517 4.182067 43 H 6.855925 5.695874 6.559524 8.254978 9.370587 44 H 7.140508 8.292073 3.747827 4.554837 6.654154 45 H 8.035047 6.819293 7.355177 9.204450 11.168118 46 H 5.409971 4.671004 4.717716 6.090812 9.582360 47 H 9.745493 8.546044 8.812989 10.685965 13.296868 48 H 7.740937 6.969381 6.783116 8.171768 12.015258 41 42 43 44 45 41 H 0.000000 42 H 6.033672 0.000000 43 H 10.423718 7.524045 0.000000 44 H 5.464254 4.165663 9.284362 0.000000 45 H 11.571142 9.171771 2.215135 10.153559 0.000000 46 H 8.520910 8.401723 4.799677 8.142917 4.297927 47 H 13.147431 11.232741 4.669133 11.548985 2.454289 48 H 10.575940 10.632328 6.335561 9.840548 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478792 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): 0.2935632 0.0605513 0.0594128 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 3101.8273959731 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= -0.000000 0.000006 -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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3471 807. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 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 0.000000090 -0.000005391 -0.000002699 2 9 -0.000000234 -0.000003039 -0.000001973 3 9 -0.000000273 0.000001891 -0.000002545 4 8 -0.000000529 0.000001811 0.000000160 5 7 -0.000000895 -0.000001717 0.000002917 6 7 0.000000376 -0.000000985 -0.000001116 7 7 -0.000000022 0.000000576 0.000005244 8 7 -0.000000421 -0.000001489 0.000005101 9 7 -0.000000445 0.000003101 0.000002471 10 6 0.000000069 0.000000105 -0.000000119 11 6 0.000000074 -0.000000298 -0.000002540 12 6 -0.000000024 -0.000002271 0.000001222 13 6 0.000000286 0.000000741 -0.000000673 14 6 0.000000385 0.000001494 -0.000003383 15 6 -0.000000394 -0.000000046 -0.000001129 16 6 0.000000497 -0.000000716 -0.000001507 17 6 0.000000580 0.000002656 -0.000000129 18 6 0.000000053 -0.000001787 -0.000001012 19 6 -0.000000373 -0.000000585 -0.000002480 20 6 0.000000146 0.000002975 -0.000001253 21 6 0.000000323 -0.000002337 0.000003425 22 6 -0.000000642 -0.000002760 -0.000001067 23 6 0.000001043 0.000001500 -0.000001396 24 6 -0.000000152 -0.000000651 -0.000000360 25 6 -0.000000335 -0.000000228 0.000004691 26 6 -0.000000060 -0.000001626 0.000000047 27 6 0.000000298 0.000001744 0.000000161 28 6 -0.000000480 -0.000000800 0.000000472 29 6 0.000000142 0.000002697 0.000000879 30 6 -0.000000094 0.000001412 0.000001197 31 6 0.000001020 0.000002774 0.000001531 32 1 -0.000000108 -0.000001956 -0.000002919 33 1 -0.000000368 -0.000002067 0.000001850 34 1 -0.000000390 -0.000003327 0.000000682 35 1 0.000000357 0.000002674 -0.000003087 36 1 0.000000412 0.000002023 -0.000004209 37 1 0.000000303 0.000000967 -0.000005341 38 1 -0.000000119 0.000001697 0.000002083 39 1 0.000000390 0.000003942 -0.000000101 40 1 0.000000096 -0.000001802 -0.000002688 41 1 0.000000500 0.000004696 -0.000000801 42 1 -0.000000514 -0.000004081 0.000002636 43 1 -0.000000443 -0.000004762 -0.000000984 44 1 -0.000000350 0.000001284 0.000006810 45 1 -0.000000218 -0.000003404 0.000000195 46 1 0.000000242 0.000002663 -0.000000376 47 1 -0.000000099 -0.000001691 0.000001289 48 1 0.000000299 0.000004394 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006810 RMS 0.000002026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001134 RMS 0.000000196 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= -6.59D-11 DEPred=-1.74D-10 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.53D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00238 0.00406 0.00550 0.00696 Eigenvalues --- 0.00918 0.01007 0.01367 0.01436 0.01559 Eigenvalues --- 0.01591 0.01801 0.01870 0.02027 0.02041 Eigenvalues --- 0.02083 0.02117 0.02127 0.02145 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02212 0.02227 Eigenvalues --- 0.02236 0.02257 0.02261 0.02271 0.02358 Eigenvalues --- 0.02389 0.02462 0.02825 0.02987 0.03883 Eigenvalues --- 0.04423 0.04769 0.04982 0.05147 0.05442 Eigenvalues --- 0.05629 0.05672 0.05852 0.06713 0.06902 Eigenvalues --- 0.07435 0.07748 0.08325 0.09232 0.12737 Eigenvalues --- 0.14483 0.14711 0.15516 0.15983 0.15998 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16009 Eigenvalues --- 0.16023 0.16041 0.16129 0.16331 0.17077 Eigenvalues --- 0.17611 0.19081 0.19302 0.20959 0.21870 Eigenvalues --- 0.22443 0.22740 0.22943 0.23413 0.23774 Eigenvalues --- 0.23888 0.24293 0.24636 0.24794 0.24963 Eigenvalues --- 0.25015 0.25254 0.25866 0.26088 0.26997 Eigenvalues --- 0.27297 0.28282 0.29053 0.30388 0.30647 Eigenvalues --- 0.32125 0.32441 0.33122 0.33538 0.34355 Eigenvalues --- 0.34478 0.34558 0.34634 0.34846 0.35313 Eigenvalues --- 0.35353 0.35395 0.35405 0.35521 0.35597 Eigenvalues --- 0.35650 0.35765 0.35835 0.35931 0.36195 Eigenvalues --- 0.36618 0.39229 0.41416 0.41785 0.41995 Eigenvalues --- 0.42340 0.42998 0.44622 0.45088 0.45971 Eigenvalues --- 0.46342 0.46684 0.46785 0.47059 0.47475 Eigenvalues --- 0.47943 0.48434 0.48504 0.49968 0.50606 Eigenvalues --- 0.52103 0.52920 0.54346 0.55141 0.59105 Eigenvalues --- 0.61839 0.62889 1.22197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.55711095D-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= 1.40025390D-03 Quartic linear search produced a step of -0.39144. Iteration 1 RMS(Cart)= 0.00004569 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 -0.00000 0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 -0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 -0.00000 0.00000 2.73801 R9 2.54282 -0.00000 -0.00000 0.00000 -0.00000 2.54282 R10 2.45939 0.00000 -0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 -0.00000 0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 -0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 -0.00000 0.00000 -0.00000 2.21006 R16 2.94468 0.00000 -0.00000 0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 -0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 -0.00000 0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 -0.00000 0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 -0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 -0.00000 0.00000 0.00000 2.62028 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 -0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 -0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 -0.00000 0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R46 2.04938 0.00000 -0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 0.00000 -0.00000 0.00000 2.04988 R49 2.65260 -0.00000 -0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 -0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 -0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 -0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 -0.00000 0.00000 0.00000 1.91219 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 -0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 -0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 -0.00000 0.00000 1.91547 A14 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 0.00000 1.92994 A19 1.90610 0.00000 -0.00000 -0.00000 -0.00000 1.90609 A20 1.87851 -0.00000 -0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 -0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 0.00000 1.89819 A25 1.95715 0.00000 -0.00000 0.00000 -0.00000 1.95714 A26 1.89959 0.00000 0.00000 -0.00000 0.00000 1.89959 A27 2.14021 0.00000 -0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 -0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 -0.00000 0.00000 2.02971 A30 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 -0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 0.00000 1.92704 A33 1.89477 -0.00000 -0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 0.00000 1.89185 A35 1.88987 -0.00000 -0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 -0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 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-0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 -0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 -0.00000 0.00000 2.13120 A63 2.12116 -0.00000 -0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 -0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 -0.00000 0.00000 0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 -0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.917733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.455159 2.590406 2 9 0 -3.561799 -1.048597 1.718493 3 9 0 -6.947591 -0.992721 -1.522732 4 8 0 -0.807703 0.399017 -1.193997 5 7 0 -2.257704 1.996758 0.867596 6 7 0 1.601005 -1.023008 0.195963 7 7 0 -2.031119 2.790969 -0.214332 8 7 0 -3.939229 3.410034 0.846563 9 7 0 8.794862 0.585930 -1.736194 10 6 0 -1.524004 -0.145534 -0.105400 11 6 0 -0.842104 -1.500612 0.250883 12 6 0 -1.428956 0.829409 1.090659 13 6 0 -2.985896 -0.386699 -0.485008 14 6 0 -0.760185 -2.410550 -0.969988 15 6 0 0.517612 -1.308603 0.858140 16 6 0 -3.939354 -0.824899 0.434462 17 6 0 -3.439165 -0.162275 -1.786835 18 6 0 2.690546 -0.894718 1.029829 19 6 0 -5.271810 -1.035803 0.120709 20 6 0 -4.765751 -0.361187 -2.155502 21 6 0 -3.401098 2.371495 1.469980 22 6 0 2.418680 -1.092749 2.364818 23 6 0 -5.660270 -0.796006 -1.189373 24 6 0 3.998798 -0.576508 0.455269 25 6 0 -3.068957 3.618274 -0.171812 26 6 0 5.138430 -0.425196 1.262309 27 6 0 4.132670 -0.416442 -0.933229 28 6 0 6.369838 -0.126780 0.707052 29 6 0 5.359704 -0.118042 -1.501020 30 6 0 6.491491 0.029276 -0.683882 31 6 0 7.756022 0.335136 -1.261141 32 1 0 -1.480523 -1.969677 1.008023 33 1 0 -0.389167 1.150142 1.201210 34 1 0 -1.756465 0.368722 2.023411 35 1 0 -0.120672 -1.965481 -1.733669 36 1 0 -1.752435 -2.573017 -1.398528 37 1 0 -0.342995 -3.381451 -0.694100 38 1 0 -1.068246 1.334973 -1.262872 39 1 0 -2.717921 0.173109 -2.524414 40 1 0 -5.975966 -1.371765 0.871472 41 1 0 -5.105688 -0.184793 -3.169244 42 1 0 -3.784987 1.870076 2.347809 43 1 0 3.092949 -1.056326 3.208595 44 1 0 -3.189371 4.403933 -0.904506 45 1 0 5.064061 -0.541184 2.339013 46 1 0 3.254698 -0.530809 -1.559484 47 1 0 7.242883 -0.012507 1.340630 48 1 0 5.451975 0.002663 -2.575251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430027 0.000000 3 F 8.750849 4.687457 0.000000 4 O 4.497247 4.261834 6.304223 0.000000 5 N 4.899538 3.420362 6.053569 2.984199 0.000000 6 N 2.573556 5.382684 8.719709 3.123463 4.945676 7 N 5.805213 4.563010 6.340341 2.859707 1.361132 8 N 6.986945 4.558739 5.835071 4.799642 2.196661 9 N 9.349024 12.934202 15.822849 9.619676 11.442437 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837289 3.123289 6.378137 2.386934 3.823069 12 C 3.502998 2.910344 6.372229 2.406417 1.448891 13 C 4.964906 2.371748 4.139948 2.421681 2.835607 14 C 3.988453 4.114837 6.371795 2.818884 5.004362 15 C 1.755618 4.177248 7.842040 2.980553 4.316003 16 C 5.210836 1.356954 3.592807 3.735919 3.313202 17 C 6.203694 3.617724 3.615031 2.755194 3.619845 18 C 2.542997 6.292039 9.970901 4.342453 5.733423 19 C 6.533623 2.340345 2.347552 4.869847 4.340404 20 C 7.367635 4.114592 2.357893 4.143495 4.581411 21 C 5.764913 3.432872 5.731657 4.208698 1.345602 22 C 1.710305 6.015464 10.141503 5.029918 5.801318 23 C 7.481528 3.594867 1.344255 4.997550 4.858818 24 C 3.975477 7.679923 11.131449 5.174377 6.777575 25 C 6.931787 5.059232 6.174954 4.064696 2.089931 26 C 4.687576 8.734455 12.415734 6.486082 7.792589 27 C 4.985272 8.163093 11.110887 5.014006 7.064233 28 C 6.062489 10.025476 13.530548 7.443624 8.886488 29 C 6.297767 9.530184 12.338357 6.196654 8.252734 30 C 6.763562 10.392393 13.503965 7.326333 9.100905 31 C 8.182226 11.784990 14.765767 8.564226 10.371461 32 H 2.792821 2.384296 6.103114 3.303376 4.044298 33 H 3.169197 3.894563 7.417860 2.544873 2.078338 34 H 3.161208 2.315382 6.432453 3.354517 2.058556 35 H 4.442753 4.959783 6.899101 2.520735 5.199310 36 H 4.846249 3.913243 5.431612 3.125274 5.125764 37 H 3.964936 4.650109 7.072012 3.841587 5.918627 38 H 5.097473 4.559358 6.328696 0.973982 2.528173 39 H 6.397343 4.495214 4.500293 2.338798 3.878559 40 H 6.954761 2.578776 2.611502 5.840615 5.017215 41 H 8.320042 5.198050 2.599299 4.766037 5.400579 42 H 5.638770 2.994078 5.760100 4.855165 2.130651 43 H 2.443806 6.819540 11.099637 6.059367 6.590226 44 H 7.884205 6.062087 6.605323 4.668565 3.130948 45 H 4.404761 8.663023 12.625243 6.916918 7.887614 46 H 4.928187 7.581415 10.212807 4.183450 6.531913 47 H 6.755624 10.860819 14.509625 8.450184 9.722245 48 H 7.127438 10.039398 12.483903 6.422502 8.675757 6 7 8 9 10 6 N 0.000000 7 N 5.282716 0.000000 8 N 7.125260 2.269278 0.000000 9 N 7.620597 11.152584 13.296739 0.000000 10 C 3.259826 2.981960 4.402455 10.472513 0.000000 11 C 2.489960 4.477482 5.836220 10.058491 1.558256 12 C 3.662320 2.431732 3.608418 10.610222 1.545996 13 C 4.680627 3.329030 4.134865 11.886872 1.529506 14 C 2.976563 5.407596 6.876437 10.043151 2.541895 15 C 1.301454 4.944969 6.490693 8.878778 2.539554 16 C 5.549028 4.139662 4.254937 12.994708 2.566497 17 C 5.484128 3.630015 4.466122 12.256989 2.548596 18 C 1.378003 6.117708 7.906858 6.863371 4.428596 19 C 6.873238 5.025785 4.697670 14.281084 3.858724 20 C 6.819309 4.602439 4.890567 13.600113 3.841659 21 C 6.177928 2.211269 1.325443 12.736138 3.512938 22 C 2.318919 6.444842 7.937453 7.764789 4.748047 23 C 7.395728 5.194981 4.979738 14.531331 4.325136 24 C 2.452756 6.938888 8.891451 5.399630 5.567893 25 C 6.594339 1.327911 1.355664 12.344740 4.069096 26 C 3.742706 7.995412 9.863352 4.835586 6.807119 27 C 2.837662 6.985456 9.108520 4.835859 5.723343 28 C 4.879161 8.940822 10.899788 3.515416 7.935564 29 C 4.222148 8.046252 10.219032 3.514426 7.023813 30 C 5.079201 8.971193 11.071210 2.592825 8.038243 31 C 6.469308 10.144705 12.275027 1.169513 9.364062 32 H 3.324370 4.945813 5.917145 10.938253 2.137545 33 H 3.113501 2.718838 4.223248 9.658833 2.161912 34 H 4.068056 3.309111 3.924157 11.203227 2.202348 35 H 2.752436 5.346215 7.080617 9.273427 2.816524 36 H 4.023740 5.500212 6.754214 11.015373 2.759897 37 H 3.183332 6.417064 7.837781 10.016312 3.494640 38 H 3.848789 2.036292 4.122880 9.902827 1.933742 39 H 5.242544 3.558281 4.830400 11.547115 2.716357 40 H 7.615014 5.836878 5.197550 15.126462 4.719946 41 H 7.550295 5.199965 5.514537 13.995461 4.713506 42 H 6.481457 3.238620 2.156154 13.288367 3.897815 43 H 3.361987 7.264584 8.659047 7.723973 5.755724 44 H 7.321914 2.102270 2.148572 12.605185 4.910159 45 H 4.100924 8.244053 9.944786 5.638845 7.038061 46 H 2.461414 6.386196 8.548210 5.654357 5.009869 47 H 5.844841 9.812466 11.704593 3.497658 8.886338 48 H 4.854030 8.327382 10.560005 3.495584 7.401785 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524869 3.897544 3.047125 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175413 3.077244 1.395180 3.820194 4.503113 17 C 3.562045 3.647512 1.396629 3.591506 4.895512 18 C 3.667899 4.466163 5.897017 4.266680 2.218653 19 C 4.455926 4.380336 2.452270 4.840899 5.842570 20 C 4.741728 4.805131 2.441124 4.652945 6.155775 21 C 4.798734 2.532046 3.406171 5.982960 5.410522 22 C 3.907402 4.485808 6.150565 4.791942 2.435309 23 C 5.077945 5.073908 2.795700 5.163886 6.528498 24 C 4.932553 5.642768 7.050255 5.295563 3.580073 25 C 5.598262 3.472924 4.018059 6.504939 6.180485 26 C 6.160056 6.688352 8.310190 6.611991 4.721834 27 C 5.227421 6.048136 7.132725 5.283734 4.132021 28 C 7.355788 7.866552 9.434952 7.672372 5.972276 29 C 6.591137 7.328053 8.411509 6.556724 5.516242 30 C 7.549567 8.156143 9.488595 7.656462 6.313080 31 C 8.920984 9.494160 10.794083 8.952616 7.719314 32 H 1.095838 2.800781 2.645961 2.150763 2.109983 33 H 2.852152 1.093733 3.456619 4.186918 2.642985 34 H 2.733554 1.090652 2.893843 4.204446 3.056583 35 H 2.162178 4.183281 3.501602 1.090996 2.748885 36 H 2.167790 4.228143 2.671316 1.092979 3.441571 37 H 2.163252 4.700640 3.999648 1.092158 2.728882 38 H 3.222287 2.434094 2.691953 3.769566 3.741942 39 H 3.744636 3.893701 2.131753 3.595033 4.909767 40 H 5.172840 5.056532 3.427961 5.628004 6.493899 41 H 5.621992 5.717844 3.426282 5.354822 7.007444 42 H 4.941577 2.866059 3.708966 6.203302 5.552969 43 H 4.942681 5.337534 7.144470 5.843040 3.495803 44 H 6.458191 4.456115 4.813266 7.234805 7.034323 45 H 6.337474 6.752495 8.532337 6.954557 4.842738 46 H 4.582765 5.550681 6.334057 4.472160 3.733833 47 H 8.292709 8.716197 10.397158 8.668256 6.865998 48 H 7.061325 7.840256 8.701632 6.855027 6.152686 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656945 6.785531 0.000000 19 C 1.385048 2.785743 8.015330 0.000000 20 C 2.757875 1.391156 8.125722 2.427414 0.000000 21 C 3.402786 4.126534 6.926038 4.114581 4.740670 22 C 6.650009 7.239913 1.376707 8.011423 8.519655 23 C 2.366268 2.385767 8.641223 1.387342 1.386592 24 C 7.942065 7.779582 1.463864 9.288005 9.147667 25 C 4.568036 4.127700 7.415047 5.157380 4.759228 26 C 9.124213 9.107224 2.503324 10.490432 10.477515 27 C 8.197255 7.624036 2.482351 9.483598 8.982144 28 C 10.336398 10.121130 3.772413 11.691795 11.500022 29 C 9.524611 8.803620 3.759365 10.793580 10.149498 30 C 10.525343 9.993553 4.270568 11.838792 11.359737 31 C 11.874450 11.218555 5.693867 13.172447 12.572969 32 H 2.772245 3.861892 4.307416 4.004160 4.836099 33 H 4.134310 4.466916 3.700737 5.457659 5.718927 34 H 2.952033 4.198977 4.728572 4.236816 5.201143 35 H 4.536965 3.777138 4.084899 5.553129 4.932390 36 H 3.346398 2.967746 5.334200 4.130025 3.813827 37 H 4.554493 4.598198 4.284641 5.518984 5.551438 38 H 3.973569 2.852638 4.935232 5.020441 4.164768 39 H 3.353038 1.084757 6.559300 3.870464 2.148296 40 H 2.153562 3.868440 8.681077 1.082752 3.412984 41 H 3.841454 2.165378 8.883551 3.402294 1.083672 42 H 3.308718 4.620099 7.163357 3.951550 5.120570 43 H 7.563244 8.271768 2.221501 8.916538 9.540227 44 H 5.449403 4.657376 8.148054 5.914249 5.172652 45 H 9.207025 9.458913 2.733591 10.582804 10.810101 46 H 7.471057 6.707854 2.674928 8.705136 8.044353 47 H 11.248269 11.131469 4.647436 12.615580 12.512067 48 H 9.896480 8.927551 4.628973 11.106132 10.232816 21 22 23 24 25 21 C 0.000000 22 C 6.831656 0.000000 23 C 4.712651 8.831181 0.000000 24 C 8.029870 2.531729 9.800541 0.000000 25 C 2.088123 7.664358 5.218832 8.242729 0.000000 26 C 8.988222 3.009683 11.079718 1.404624 9.261077 27 C 8.384847 3.777865 9.803640 1.404090 8.289881 28 C 10.114080 4.392372 12.197040 2.426413 10.192580 29 C 9.579993 4.954228 11.045206 2.426793 9.314997 30 C 10.391747 5.209731 12.190238 2.806805 10.224739 31 C 11.665637 6.608604 13.464082 4.230117 11.364233 32 H 4.769464 4.220626 4.865833 5.680617 5.927928 33 H 3.261237 3.777373 6.106300 4.774095 3.893345 34 H 2.649944 4.436698 5.188282 6.039501 4.135363 35 H 6.311412 4.899751 5.687801 4.867312 6.504622 36 H 5.949338 5.809662 4.297986 6.363905 6.447492 37 H 6.865247 4.714021 5.933231 5.295274 7.529927 38 H 3.739660 5.586825 5.062920 5.681610 3.225945 39 H 4.610294 7.203586 3.373268 7.386118 4.186541 40 H 4.582593 8.531004 2.162925 10.015068 5.868529 41 H 5.564408 9.384367 2.145002 9.807252 5.253208 42 H 1.081376 6.874889 4.810024 8.375845 3.149187 43 H 7.546216 1.080706 9.799425 2.937957 8.440860 44 H 3.132701 8.506011 5.764187 8.850059 1.081018 45 H 8.994322 2.702393 11.292729 2.164376 9.473717 46 H 7.867696 4.051524 8.926587 2.148256 7.689547 47 H 10.908461 5.048645 13.172173 3.409699 11.036489 48 H 10.017593 5.899584 11.226777 3.410457 9.563235 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714524 3.714979 2.451257 2.450561 1.423312 32 H 6.801516 6.139131 8.069388 7.517483 8.391148 33 H 5.748021 5.239945 6.896294 6.477642 7.221728 34 H 6.982059 6.636273 8.247128 7.956030 8.687545 35 H 6.245519 4.596862 7.173887 5.788063 6.985829 36 H 7.692672 6.285044 8.740072 7.524621 8.674385 37 H 6.527863 5.374015 7.590668 6.619799 7.638283 38 H 6.928026 5.497786 7.832140 6.594430 7.693483 39 H 8.741823 7.057623 9.649853 8.147400 9.392630 40 H 11.161476 10.312813 12.409509 11.648947 12.641975 41 H 11.164157 9.507928 12.112669 10.597729 11.862437 42 H 9.277604 8.870325 10.478548 10.118866 10.871324 43 H 2.893155 4.318006 4.226082 5.310276 5.280151 44 H 9.867514 8.766363 10.700605 9.689725 10.625694 45 H 1.085484 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873568 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548187 3.310839 0.000000 34 H 10.063638 2.564229 1.776552 0.000000 35 H 8.219393 3.060406 4.288672 4.715927 0.000000 36 H 9.944193 2.495885 4.741208 4.512595 1.773153 37 H 8.929089 2.486825 4.912196 4.842165 1.770622 38 H 8.880730 4.030837 2.562618 3.493844 3.465912 39 H 10.551094 4.312864 4.500884 4.652459 3.456089 40 H 14.001037 4.537087 6.138491 4.707489 6.436127 41 H 13.012869 5.811815 6.567229 6.203817 5.484716 42 H 12.189152 4.674322 3.655761 2.544445 6.693068 43 H 6.607492 5.156876 4.585109 5.191554 5.964888 44 H 11.682633 6.870286 4.781458 5.187374 7.118557 45 H 4.579924 6.829620 5.821759 6.888186 6.745133 46 H 4.593559 5.575370 4.870809 6.225596 3.671749 47 H 2.674581 8.946449 7.721358 9.033260 8.215069 48 H 2.673210 8.049193 7.049632 8.558230 5.969610 36 37 38 39 40 36 H 0.000000 37 H 1.770962 0.000000 38 H 3.969749 4.805637 0.000000 39 H 3.121056 4.650292 2.379673 0.000000 40 H 4.943088 6.182250 5.997297 4.953134 0.000000 41 H 4.481446 6.247256 4.716448 2.499066 4.300427 42 H 6.156897 6.977037 4.550168 5.268479 4.182044 43 H 6.855923 5.695871 6.559563 8.255005 9.370532 44 H 7.140495 8.292064 3.747814 4.554803 6.654164 45 H 8.035059 6.819322 7.355184 9.204476 11.168068 46 H 5.409982 4.671022 4.717729 6.090875 9.582375 47 H 9.745509 8.546078 8.812989 10.686001 13.296829 48 H 7.740952 6.969408 6.783117 8.171832 12.015274 41 42 43 44 45 41 H 0.000000 42 H 6.033623 0.000000 43 H 10.423725 7.524013 0.000000 44 H 5.464221 4.165662 9.284372 0.000000 45 H 11.571159 9.171690 2.215136 10.153509 0.000000 46 H 8.520980 8.401687 4.799678 8.142892 4.297928 47 H 13.147465 11.232650 4.669133 11.548917 2.454288 48 H 10.576021 10.632273 6.335562 9.840500 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478791 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): 0.2935647 0.0605516 0.0594128 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 3101.8286007325 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000000 -0.000003 0.000005 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2346 2240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3340 1629. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 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 -0.000000380 -0.000003736 -0.000002291 2 9 -0.000000185 -0.000003071 -0.000001801 3 9 0.000000032 0.000001878 -0.000002430 4 8 0.000000227 0.000001942 0.000000765 5 7 -0.000000017 -0.000001364 0.000003614 6 7 0.000000049 -0.000000079 -0.000001162 7 7 -0.000001047 -0.000000302 0.000004144 8 7 -0.000000155 -0.000001731 0.000004939 9 7 -0.000000164 0.000003219 0.000002341 10 6 -0.000000155 0.000000059 -0.000000229 11 6 0.000000164 -0.000000506 -0.000002526 12 6 0.000000134 -0.000002080 0.000001497 13 6 0.000000034 0.000000608 -0.000000887 14 6 0.000000239 0.000001538 -0.000003632 15 6 0.000000030 -0.000001650 -0.000001558 16 6 0.000000122 -0.000000817 -0.000001855 17 6 0.000000420 0.000002510 -0.000000324 18 6 -0.000000099 -0.000001291 -0.000000913 19 6 -0.000000224 -0.000000601 -0.000002358 20 6 0.000000246 0.000003059 -0.000001137 21 6 -0.000000351 -0.000002968 0.000003210 22 6 -0.000000241 -0.000003920 -0.000001181 23 6 0.000000534 0.000001528 -0.000001572 24 6 -0.000000153 -0.000000466 -0.000000394 25 6 0.000000098 0.000000913 0.000005252 26 6 -0.000000086 -0.000001692 0.000000136 27 6 0.000000147 0.000001711 0.000000103 28 6 -0.000000236 -0.000000734 0.000000588 29 6 0.000000157 0.000002667 0.000000934 30 6 0.000000038 0.000001477 0.000001086 31 6 0.000000633 0.000002581 0.000001726 32 1 0.000000002 -0.000001751 -0.000002996 33 1 -0.000000284 -0.000001986 0.000001908 34 1 -0.000000271 -0.000003397 0.000000577 35 1 0.000000351 0.000002672 -0.000002951 36 1 0.000000334 0.000002075 -0.000004205 37 1 0.000000264 0.000001001 -0.000005256 38 1 0.000000036 0.000001773 0.000002156 39 1 0.000000287 0.000003796 0.000000046 40 1 0.000000046 -0.000001799 -0.000002725 41 1 0.000000426 0.000004673 -0.000000804 42 1 -0.000000475 -0.000004070 0.000002624 43 1 -0.000000388 -0.000004942 -0.000001077 44 1 -0.000000301 0.000001316 0.000006736 45 1 -0.000000261 -0.000003434 0.000000097 46 1 0.000000248 0.000002670 -0.000000265 47 1 -0.000000140 -0.000001685 0.000001197 48 1 0.000000313 0.000004406 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000107 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= 9.05D-11 DEPred=-5.92D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 1.38D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00139 0.00232 0.00421 0.00558 0.00676 Eigenvalues --- 0.00920 0.01011 0.01362 0.01436 0.01563 Eigenvalues --- 0.01584 0.01801 0.01876 0.02030 0.02041 Eigenvalues --- 0.02100 0.02117 0.02127 0.02141 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02212 0.02227 Eigenvalues --- 0.02237 0.02256 0.02262 0.02272 0.02354 Eigenvalues --- 0.02403 0.02461 0.02797 0.03118 0.03876 Eigenvalues --- 0.04457 0.04830 0.04983 0.05210 0.05457 Eigenvalues --- 0.05630 0.05670 0.05854 0.06740 0.06957 Eigenvalues --- 0.07445 0.07786 0.08384 0.09230 0.12763 Eigenvalues --- 0.14328 0.14745 0.15505 0.15982 0.15998 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16010 Eigenvalues --- 0.16038 0.16042 0.16122 0.16376 0.17141 Eigenvalues --- 0.17530 0.19066 0.19289 0.20914 0.21849 Eigenvalues --- 0.22445 0.22783 0.23046 0.23388 0.23741 Eigenvalues --- 0.23869 0.24314 0.24687 0.24803 0.24957 Eigenvalues --- 0.25074 0.25257 0.25869 0.26083 0.27138 Eigenvalues --- 0.27488 0.28280 0.29079 0.30402 0.30579 Eigenvalues --- 0.32249 0.32922 0.33112 0.33673 0.34367 Eigenvalues --- 0.34481 0.34559 0.34610 0.34844 0.35311 Eigenvalues --- 0.35348 0.35387 0.35418 0.35516 0.35592 Eigenvalues --- 0.35662 0.35781 0.35819 0.35932 0.36241 Eigenvalues --- 0.36591 0.39926 0.41457 0.41787 0.41974 Eigenvalues --- 0.42340 0.43045 0.44611 0.45079 0.45923 Eigenvalues --- 0.46210 0.46683 0.46764 0.47124 0.47474 Eigenvalues --- 0.47967 0.48368 0.48615 0.50036 0.50654 Eigenvalues --- 0.52083 0.52916 0.54387 0.55403 0.59200 Eigenvalues --- 0.61874 0.63828 1.22429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.45633399D-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= 1.38896759D-03 Quartic linear search produced a step of -0.84263. Iteration 1 RMS(Cart)= 0.00011206 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 3.31764 -0.00000 0.00000 -0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 -0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 -0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 -0.00000 0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 -0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 -0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 0.00000 2.83740 R21 2.07083 0.00000 -0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 0.00000 2.06686 R23 2.06103 0.00000 -0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 -0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 -0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 -0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 -0.00000 0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 -0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 -0.00000 0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 -0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 -0.00000 0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.65260 -0.00000 -0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 -0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 -0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 -0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91219 -0.00000 -0.00000 0.00000 0.00000 1.91219 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26724 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 0.00000 1.78549 A9 1.86459 -0.00000 -0.00000 0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 -0.00000 0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 -0.00000 0.00000 -0.00000 1.92261 A13 1.91547 0.00000 -0.00000 0.00000 0.00000 1.91547 A14 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A15 1.93839 -0.00000 -0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 -0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 -0.00000 0.00000 -0.00000 1.84966 A18 1.92994 0.00000 -0.00000 -0.00000 -0.00000 1.92994 A19 1.90609 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 -0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 0.00000 -0.00000 0.00000 -0.00000 1.89819 A25 1.95714 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 -0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 -0.00000 0.00000 -0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 -0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 -0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 -0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 -0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 0.00000 1.89477 A34 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 -0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 -0.00000 -0.00000 -0.00000 2.18478 A39 2.07744 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0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 0.00000 2.10404 A59 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 -0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 -0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 0.00000 2.12116 A64 2.09223 0.00000 -0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 -0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 -0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 -0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 -0.00000 -0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 -0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A76 2.09984 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0.00000 0.01581 D10 -1.03727 0.00000 0.00001 0.00002 0.00003 -1.03724 D11 1.04841 0.00000 0.00001 0.00002 0.00003 1.04844 D12 3.10300 0.00000 0.00001 0.00002 0.00003 3.10303 D13 1.91593 -0.00000 0.00001 0.00005 0.00006 1.91600 D14 -2.28157 -0.00000 0.00001 0.00005 0.00006 -2.28151 D15 -0.22698 -0.00000 0.00001 0.00005 0.00006 -0.22692 D16 -0.02257 -0.00000 -0.00001 0.00001 -0.00000 -0.02257 D17 3.12924 -0.00000 -0.00000 -0.00000 -0.00000 3.12923 D18 -2.99087 -0.00000 -0.00001 -0.00002 -0.00003 -2.99090 D19 0.16094 -0.00000 -0.00001 -0.00002 -0.00003 0.16091 D20 -0.00710 0.00000 0.00001 -0.00001 0.00001 -0.00710 D21 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D22 0.00196 0.00000 -0.00000 -0.00000 -0.00000 0.00195 D23 3.13944 -0.00000 -0.00000 0.00000 0.00000 3.13945 D24 -0.00456 -0.00000 -0.00001 0.00000 -0.00000 -0.00457 D25 3.12844 -0.00000 -0.00000 0.00000 0.00000 3.12845 D26 0.01820 0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13419 -0.00000 -0.00000 0.00000 0.00000 -3.13418 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D46 -2.93118 0.00000 0.00000 0.00001 0.00001 -2.93117 D47 1.25032 0.00000 0.00000 0.00001 0.00001 1.25033 D48 -3.05553 0.00000 0.00000 0.00001 0.00001 -3.05552 D49 0.07481 0.00000 0.00001 0.00001 0.00002 0.07483 D50 1.17320 0.00000 0.00001 0.00001 0.00001 1.17322 D51 -1.97964 0.00000 0.00001 0.00001 0.00002 -1.97962 D52 -0.95045 -0.00000 0.00001 0.00001 0.00001 -0.95044 D53 2.17989 -0.00000 0.00001 0.00001 0.00002 2.17991 D54 1.11690 -0.00000 -0.00000 -0.00002 -0.00003 1.11687 D55 -0.98187 0.00000 -0.00000 -0.00002 -0.00003 -0.98190 D56 -3.07469 -0.00000 -0.00000 -0.00002 -0.00003 -3.07471 D57 -1.06862 0.00000 -0.00000 -0.00002 -0.00002 -1.06864 D58 3.11580 0.00000 -0.00000 -0.00002 -0.00002 3.11578 D59 1.02298 0.00000 -0.00000 -0.00002 -0.00002 1.02296 D60 -3.13258 0.00000 -0.00000 -0.00002 -0.00002 -3.13260 D61 1.05184 0.00000 -0.00000 -0.00002 -0.00002 1.05181 D62 -1.04098 0.00000 -0.00001 -0.00002 -0.00003 -1.04100 D63 1.78004 -0.00000 -0.00003 -0.00004 -0.00007 1.77997 D64 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-3.14034 -0.00000 -0.00000 -0.00000 -0.00000 -3.14034 D83 3.13659 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D84 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 -0.00000 -0.00001 0.00001 -0.00000 0.00411 D86 3.13264 -0.00000 0.00000 0.00002 0.00002 3.13266 D87 -3.13305 -0.00000 -0.00001 0.00000 -0.00001 -3.13306 D88 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D89 3.13317 0.00000 0.00002 0.00010 0.00012 3.13329 D90 -0.00884 0.00000 0.00002 0.00010 0.00012 -0.00872 D91 -0.01304 0.00000 0.00002 0.00011 0.00012 -0.01292 D92 3.12814 0.00000 0.00002 0.00011 0.00013 3.12827 D93 3.14125 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 -0.00000 0.00000 0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 -0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.14102 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-3.14060 0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 -0.00000 -0.00001 -0.00001 -3.14062 D120 0.00101 -0.00000 -0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 -0.00000 0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-8.760779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762528 -1.454947 2.590465 2 9 0 -3.561866 -1.048600 1.718456 3 9 0 -6.947508 -0.992821 -1.522929 4 8 0 -0.807676 0.399096 -1.193903 5 7 0 -2.257817 1.996762 0.867659 6 7 0 1.601026 -1.022990 0.195988 7 7 0 -2.031246 2.790978 -0.214267 8 7 0 -3.939355 3.410021 0.846640 9 7 0 8.794890 0.585737 -1.736315 10 6 0 -1.524010 -0.145490 -0.105345 11 6 0 -0.842088 -1.500555 0.250946 12 6 0 -1.429036 0.829437 1.090732 13 6 0 -2.985878 -0.386688 -0.485018 14 6 0 -0.760163 -2.410505 -0.969916 15 6 0 0.517630 -1.308518 0.858190 16 6 0 -3.939368 -0.824912 0.434407 17 6 0 -3.439091 -0.162282 -1.786868 18 6 0 2.690573 -0.894659 1.029840 19 6 0 -5.271803 -1.035853 0.120592 20 6 0 -4.765655 -0.361231 -2.155597 21 6 0 -3.401211 2.371484 1.470051 22 6 0 2.418708 -1.092586 2.364844 23 6 0 -5.660207 -0.796071 -1.189509 24 6 0 3.998827 -0.576510 0.455252 25 6 0 -3.069089 3.618275 -0.171737 26 6 0 5.138493 -0.425300 1.262261 27 6 0 4.132667 -0.416401 -0.933244 28 6 0 6.369901 -0.126933 0.706979 29 6 0 5.359700 -0.118049 -1.501061 30 6 0 6.491520 0.029174 -0.683952 31 6 0 7.756051 0.334985 -1.261238 32 1 0 -1.480494 -1.969623 1.008096 33 1 0 -0.389262 1.150204 1.201324 34 1 0 -1.756562 0.368725 2.023467 35 1 0 -0.120682 -1.965422 -1.733616 36 1 0 -1.752417 -2.573012 -1.398433 37 1 0 -0.342933 -3.381388 -0.694027 38 1 0 -1.068259 1.335041 -1.262787 39 1 0 -2.717821 0.173118 -2.524414 40 1 0 -5.975985 -1.371833 0.871323 41 1 0 -5.105548 -0.184850 -3.169356 42 1 0 -3.785092 1.870057 2.347877 43 1 0 3.092978 -1.056100 3.208618 44 1 0 -3.189516 4.403935 -0.904428 45 1 0 5.064154 -0.541339 2.338963 46 1 0 3.254669 -0.530694 -1.559478 47 1 0 7.242973 -0.012740 1.340535 48 1 0 5.451946 0.002692 -2.575291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430113 0.000000 3 F 8.750899 4.687457 0.000000 4 O 4.497162 4.261833 6.304223 0.000000 5 N 4.899473 3.420326 6.053571 2.984205 0.000000 6 N 2.573555 5.382751 8.719691 3.123455 4.945777 7 N 5.805134 4.562957 6.340297 2.859704 1.361131 8 N 6.986884 4.558713 5.835140 4.799677 2.196660 9 N 9.349025 12.934293 15.822784 9.619684 11.442640 10 C 3.769659 2.880054 5.669378 1.412327 2.464640 11 C 2.837291 3.123306 6.378133 2.386933 3.823068 12 C 3.502936 2.910331 6.372235 2.406416 1.448892 13 C 4.964910 2.371748 4.139947 2.421681 2.835603 14 C 3.988483 4.114810 6.371725 2.818916 5.004363 15 C 1.755618 4.177308 7.842046 2.980515 4.316025 16 C 5.210888 1.356954 3.592807 3.735918 3.313181 17 C 6.203679 3.617724 3.615031 2.755194 3.619860 18 C 2.542996 6.292129 9.970901 4.342417 5.733514 19 C 6.533687 2.340345 2.347552 4.869846 4.340389 20 C 7.367641 4.114592 2.357893 4.143495 4.581425 21 C 5.764861 3.432855 5.731728 4.208727 1.345601 22 C 1.710305 6.015565 10.141535 5.029847 5.801338 23 C 7.481567 3.594866 1.344256 4.997549 4.858818 24 C 3.975477 7.680015 11.131431 5.174359 6.777713 25 C 6.931712 5.059188 6.174954 4.064717 2.089931 26 C 4.687576 8.734579 12.415748 6.486085 7.792785 27 C 4.985273 8.163150 11.110817 5.013977 7.064339 28 C 6.062489 10.025595 13.530545 7.443634 8.886699 29 C 6.297768 9.530245 12.338277 6.196638 8.252868 30 C 6.763562 10.392485 13.503919 7.326334 9.101088 31 C 8.182227 11.785081 14.765710 8.564232 10.371656 32 H 2.792836 2.384324 6.103153 3.303379 4.044275 33 H 3.169092 3.894558 7.417864 2.544867 2.078338 34 H 3.161184 2.315376 6.432469 3.354516 2.058556 35 H 4.442784 4.959749 6.898978 2.520754 5.199315 36 H 4.846270 3.913174 5.431526 3.125347 5.125762 37 H 3.964986 4.650108 7.071969 3.841604 5.918626 38 H 5.097388 4.559345 6.328679 0.973982 2.528185 39 H 6.397298 4.495214 4.500293 2.338799 3.878587 40 H 6.954849 2.578776 2.611503 5.840614 5.017193 41 H 8.320036 5.198050 2.599299 4.766037 5.400602 42 H 5.638737 2.994088 5.760216 4.855197 2.130651 43 H 2.443806 6.819647 11.099680 6.059282 6.590225 44 H 7.884125 6.062038 6.605303 4.668585 3.130948 45 H 4.404761 8.663173 12.625295 6.916932 7.887836 46 H 4.928188 7.581440 10.212704 4.183396 6.531962 47 H 6.755624 10.860957 14.509643 8.450203 9.722485 48 H 7.127439 10.039436 12.483788 6.422479 8.675866 6 7 8 9 10 6 N 0.000000 7 N 5.282808 0.000000 8 N 7.125360 2.269277 0.000000 9 N 7.620596 11.152800 13.296964 0.000000 10 C 3.259855 2.981945 4.402480 10.472558 0.000000 11 C 2.489959 4.477475 5.836238 10.058488 1.558256 12 C 3.662421 2.431733 3.608420 10.610384 1.545996 13 C 4.680635 3.328992 4.134904 11.886878 1.529506 14 C 2.976532 5.407595 6.876457 10.043101 2.541896 15 C 1.301454 4.944978 6.490722 8.878778 2.539553 16 C 5.549058 4.139610 4.254949 12.994741 2.566496 17 C 5.484096 3.629992 4.466204 12.256932 2.548595 18 C 1.378003 6.117786 7.906945 6.863372 4.428613 19 C 6.873254 5.025732 4.697697 14.281089 3.858723 20 C 6.819274 4.602410 4.890659 13.600034 3.841658 21 C 6.178030 2.211268 1.325443 12.736348 3.512963 22 C 2.318919 6.444842 7.937467 7.764791 4.748037 23 C 7.395715 5.194937 4.979804 14.531285 4.325135 24 C 2.452756 6.939021 8.891589 5.399630 5.567924 25 C 6.594433 1.327911 1.355664 12.344967 4.069104 26 C 3.742706 7.995608 9.863557 4.835587 6.807172 27 C 2.837662 6.985559 9.108624 4.835859 5.723356 28 C 4.879161 8.941039 10.900015 3.515417 7.935619 29 C 4.222148 8.046388 10.219169 3.514426 7.023834 30 C 5.079201 8.971383 11.071405 2.592825 8.038285 31 C 6.469308 10.144912 12.275240 1.169513 9.364106 32 H 3.324364 4.945788 5.917147 10.938244 2.137546 33 H 3.113634 2.718851 4.223238 9.659037 2.161911 34 H 4.068162 3.309111 3.924155 11.203401 2.202348 35 H 2.752422 5.346215 7.080634 9.273395 2.816514 36 H 4.023720 5.500217 6.754239 11.015332 2.759911 37 H 3.183260 6.417061 7.837802 10.016200 3.494642 38 H 3.848820 2.036293 4.122914 9.902899 1.933741 39 H 5.242490 3.558280 4.830496 11.547029 2.716357 40 H 7.615042 5.836820 5.197557 15.126488 4.719945 41 H 7.550242 5.199946 5.514647 13.995342 4.713505 42 H 6.481560 3.238620 2.156154 13.288569 3.897848 43 H 3.361987 7.264560 8.659035 7.723975 5.755705 44 H 7.322002 2.102270 2.148572 12.605422 4.910164 45 H 4.100925 8.244272 9.945022 5.638846 7.038128 46 H 2.461413 6.386235 8.548253 5.654356 5.009857 47 H 5.844841 9.812715 11.704857 3.497660 8.886404 48 H 4.854029 8.327492 10.560115 3.495583 7.401794 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524869 3.897548 3.047092 0.000000 15 C 1.501485 2.900765 3.863749 2.487790 0.000000 16 C 3.175421 3.077239 1.395180 3.820153 4.503144 17 C 3.562034 3.647521 1.396629 3.591458 4.895491 18 C 3.667899 4.466251 5.897028 4.266661 2.218654 19 C 4.455930 4.380335 2.452270 4.840843 5.842597 20 C 4.741718 4.805140 2.441124 4.652883 6.155759 21 C 4.798751 2.532048 3.406216 5.982975 5.410555 22 C 3.907403 4.485830 6.150575 4.791947 2.435309 23 C 5.077941 5.073912 2.795699 5.163821 6.528503 24 C 4.932551 5.642891 7.050266 5.295529 3.580073 25 C 5.598270 3.472927 4.018059 6.504953 6.180502 26 C 6.160055 6.688515 8.310228 6.611944 4.721834 27 C 5.227417 6.048234 7.132705 5.283709 4.132021 28 C 7.355787 7.866723 9.434985 7.672321 5.972276 29 C 6.591133 7.328169 8.411492 6.556691 5.516242 30 C 7.549564 8.156294 9.488604 7.656417 6.313080 31 C 8.920981 9.494318 10.794090 8.952569 7.719314 32 H 1.095838 2.800752 2.645989 2.150764 2.109984 33 H 2.852156 1.093733 3.456617 4.186943 2.643011 34 H 2.733551 1.090652 2.893850 4.204434 3.056627 35 H 2.162179 4.183297 3.501535 1.090996 2.748895 36 H 2.167790 4.228141 2.671286 1.092979 3.441570 37 H 2.163253 4.700642 3.999634 1.092159 2.728871 38 H 3.222289 2.434101 2.691939 3.769590 3.741924 39 H 3.744621 3.893713 2.131754 3.594996 4.909725 40 H 5.172846 5.056528 3.427960 5.627948 6.493938 41 H 5.621978 5.717856 3.426282 5.354759 7.007417 42 H 4.941601 2.866061 3.709035 6.203318 5.553011 43 H 4.942682 5.337537 7.144478 5.843052 3.495804 44 H 6.458197 4.456118 4.813256 7.234820 7.034336 45 H 6.337476 6.752675 8.532398 6.954504 4.842740 46 H 4.582760 5.550735 6.334006 4.472153 3.733833 47 H 8.292708 8.716387 10.397206 8.668198 6.865998 48 H 7.061320 7.840353 8.701594 6.855002 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656991 6.785499 0.000000 19 C 1.385048 2.785743 8.015366 0.000000 20 C 2.757875 1.391155 8.125693 2.427414 0.000000 21 C 3.402811 4.126611 6.926132 4.114620 4.740755 22 C 6.650066 7.239889 1.376707 8.011482 8.519645 23 C 2.366268 2.385767 8.641225 1.387342 1.386592 24 C 7.942108 7.779544 1.463864 9.288033 9.147623 25 C 4.568009 4.127731 7.415125 5.157355 4.759255 26 C 9.124286 9.107212 2.503324 10.490493 10.477500 27 C 8.197262 7.623960 2.482351 9.483583 8.982055 28 C 10.336465 10.121109 3.772413 11.691846 11.499994 29 C 9.524619 8.803543 3.759365 10.793562 10.149402 30 C 10.525380 9.993504 4.270568 11.838807 11.359672 31 C 11.874486 11.218501 5.693868 13.172457 12.572896 32 H 2.772281 3.861918 4.307415 4.004199 4.836131 33 H 4.134307 4.466919 3.700845 5.457658 5.718931 34 H 2.952037 4.198991 4.728683 4.236826 5.201159 35 H 4.536899 3.777034 4.084897 5.553038 4.932268 36 H 3.346328 2.967722 5.334186 4.129936 3.813775 37 H 4.554479 4.598167 4.284588 5.518958 5.551397 38 H 3.973554 2.852627 4.935232 5.020424 4.164755 39 H 3.353038 1.084757 6.559238 3.870464 2.148296 40 H 2.153562 3.868440 8.681132 1.082752 3.412984 41 H 3.841454 2.165378 8.883501 3.402294 1.083672 42 H 3.308780 4.620199 7.163457 3.951635 5.120687 43 H 7.563305 8.271742 2.221501 8.916607 9.540218 44 H 5.449367 4.657394 8.148125 5.914210 5.172663 45 H 9.207125 9.458929 2.733592 10.582897 10.810118 46 H 7.471032 6.707746 2.674929 8.705087 8.044232 47 H 11.248353 11.131464 4.647436 12.615650 12.512055 48 H 9.896463 8.927450 4.628973 11.106086 10.232690 21 22 23 24 25 21 C 0.000000 22 C 6.831683 0.000000 23 C 4.712720 8.831207 0.000000 24 C 8.030009 2.531729 9.800530 0.000000 25 C 2.088123 7.664358 5.218832 8.242862 0.000000 26 C 8.988422 3.009683 11.079737 1.404624 9.261278 27 C 8.384953 3.777866 9.803581 1.404090 8.289982 28 C 10.114297 4.392372 12.197046 2.426413 10.192805 29 C 9.580127 4.954229 11.045141 2.426793 9.315134 30 C 10.391933 5.209732 12.190205 2.806806 10.224934 31 C 11.665837 6.608605 13.464042 4.230118 11.364448 32 H 4.769462 4.220632 4.865870 5.680612 5.927921 33 H 3.261223 3.777378 6.106302 4.774252 3.893347 34 H 2.649940 4.436761 5.188295 6.039641 4.135363 35 H 6.311427 4.899768 5.687686 4.867296 6.504633 36 H 5.949350 5.809664 4.297906 6.363880 6.447515 37 H 6.865263 4.714018 5.933192 5.295192 7.529940 38 H 3.739690 5.586772 5.062904 5.681641 3.225968 39 H 4.610378 7.203526 3.373268 7.386048 4.186596 40 H 4.582615 8.531088 2.162925 10.015115 5.868492 41 H 5.564504 9.384338 2.145002 9.807182 5.253252 42 H 1.081376 6.874932 4.810135 8.375985 3.149188 43 H 7.546220 1.080706 9.799459 2.937958 8.440833 44 H 3.132702 8.506002 5.764169 8.850188 1.081018 45 H 8.994551 2.702393 11.292782 2.164377 9.473946 46 H 7.867745 4.051526 8.926496 2.148256 7.689583 47 H 10.908710 5.048644 13.172197 3.409699 11.036751 48 H 10.017701 5.899585 11.226681 3.410457 9.563344 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801509 6.139127 8.069380 7.517477 8.391140 33 H 5.748217 5.240083 6.896502 6.477802 7.221921 34 H 6.982241 6.636383 8.247316 7.956157 8.687708 35 H 6.245493 4.596851 7.173857 5.788045 6.985802 36 H 7.692633 6.285028 8.740030 7.524599 8.674350 37 H 6.527752 5.373952 7.590550 6.619721 7.638179 38 H 6.928091 5.497798 7.832214 6.594460 7.693543 39 H 8.741778 7.057517 9.649800 8.147293 9.392550 40 H 11.161559 10.312816 12.409581 11.648946 12.642009 41 H 11.164113 9.507809 12.112608 10.597598 11.862337 42 H 9.277802 8.870432 10.478760 10.118998 10.871504 43 H 2.893155 4.318008 4.226083 5.310278 5.280153 44 H 9.867714 8.766460 10.700834 9.689861 10.625893 45 H 1.085485 3.404499 2.130746 3.874571 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786463 0.000000 33 H 8.548387 3.310807 0.000000 34 H 10.063808 2.564188 1.776552 0.000000 35 H 8.219364 3.060407 4.288722 4.715933 0.000000 36 H 9.944156 2.495877 4.741230 4.512564 1.773153 37 H 8.928981 2.486836 4.912212 4.842155 1.770621 38 H 8.880798 4.030837 2.562624 3.493850 3.465925 39 H 10.551010 4.312881 4.500890 4.652473 3.455987 40 H 14.001067 4.537125 6.138489 4.707495 6.436042 41 H 13.012758 5.811845 6.567235 6.203835 5.484585 42 H 12.189346 4.674326 3.655740 2.544440 6.693085 43 H 6.607495 5.156885 4.585085 5.191604 5.964911 44 H 11.682855 6.870279 4.781462 5.187373 7.118567 45 H 4.579924 6.829613 5.821966 6.888390 6.745105 46 H 4.593559 5.575368 4.870901 6.225663 3.671753 47 H 2.674581 8.946440 7.721582 9.033468 8.215034 48 H 2.673210 8.049187 7.049774 8.558337 5.969596 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969805 4.805651 0.000000 39 H 3.121069 4.650261 2.379669 0.000000 40 H 4.942990 6.182226 5.997280 4.953134 0.000000 41 H 4.481403 6.247208 4.716437 2.499066 4.300428 42 H 6.156905 6.977057 4.550200 5.268576 4.182114 43 H 6.855931 5.695883 6.559490 8.254940 9.370632 44 H 7.140524 8.292078 3.747834 4.554850 6.654111 45 H 8.035015 6.819200 7.355263 9.204457 11.168186 46 H 5.409983 4.670996 4.717701 6.090738 9.582343 47 H 9.745459 8.545946 8.813080 10.685962 13.296923 48 H 7.740936 6.969345 6.783133 8.171703 12.015244 41 42 43 44 45 41 H 0.000000 42 H 6.033748 0.000000 43 H 10.423697 7.524036 0.000000 44 H 5.464250 4.165662 9.284334 0.000000 45 H 11.571149 9.171918 2.215133 10.153738 0.000000 46 H 8.520830 8.401742 4.799681 8.142921 4.297928 47 H 13.147422 11.232893 4.669132 11.549186 2.454288 48 H 10.575857 10.632380 6.335564 9.840608 4.959459 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935631 0.0605507 0.0594127 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 3101.8254770036 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-88634.chk" B after Tr= -0.000000 0.000003 -0.000006 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000006 -0.000011 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3164. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3653 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 5 cycles NFock= 5 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 -0.000000235 -0.000004361 -0.000002218 2 9 -0.000000176 -0.000003021 -0.000001837 3 9 0.000000210 0.000001900 -0.000002336 4 8 0.000000034 0.000001583 0.000000670 5 7 0.000000059 -0.000001567 0.000003582 6 7 0.000000004 -0.000000104 -0.000001114 7 7 -0.000000213 0.000000408 0.000004568 8 7 -0.000000132 -0.000001683 0.000005147 9 7 0.000000036 0.000003373 0.000002329 10 6 0.000000073 0.000000089 -0.000000517 11 6 0.000000022 -0.000000416 -0.000002461 12 6 -0.000000063 -0.000001873 0.000001266 13 6 -0.000000093 0.000000383 -0.000000583 14 6 0.000000371 0.000001482 -0.000003521 15 6 0.000000059 -0.000001180 -0.000001551 16 6 0.000000003 -0.000000995 -0.000001913 17 6 0.000000225 0.000002596 -0.000000553 18 6 -0.000000163 -0.000001533 -0.000000918 19 6 -0.000000006 -0.000000568 -0.000002189 20 6 0.000000277 0.000003058 -0.000001047 21 6 -0.000000594 -0.000002730 0.000003259 22 6 -0.000000210 -0.000003661 -0.000001104 23 6 0.000000253 0.000001526 -0.000001802 24 6 -0.000000063 -0.000000473 -0.000000256 25 6 -0.000000365 0.000000204 0.000004985 26 6 -0.000000089 -0.000001630 0.000000255 27 6 0.000000172 0.000001629 -0.000000092 28 6 -0.000000143 -0.000000734 0.000000850 29 6 0.000000099 0.000002687 0.000000770 30 6 0.000000036 0.000001566 0.000001108 31 6 0.000000402 0.000002309 0.000001656 32 1 -0.000000263 -0.000001738 -0.000003229 33 1 -0.000000245 -0.000001999 0.000001873 34 1 -0.000000238 -0.000003244 0.000000513 35 1 0.000000401 0.000002730 -0.000002999 36 1 0.000000386 0.000002097 -0.000004154 37 1 0.000000277 0.000001069 -0.000005246 38 1 0.000000037 0.000001804 0.000002213 39 1 0.000000282 0.000003785 0.000000124 40 1 -0.000000010 -0.000001802 -0.000002752 41 1 0.000000423 0.000004665 -0.000000811 42 1 -0.000000383 -0.000004020 0.000002624 43 1 -0.000000393 -0.000004918 -0.000001114 44 1 -0.000000231 0.000001251 0.000006733 45 1 -0.000000249 -0.000003342 0.000000001 46 1 0.000000261 0.000002663 -0.000000231 47 1 -0.000000164 -0.000001674 0.000001170 48 1 0.000000320 0.000004409 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000080 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= -2.32D-11 DEPred=-8.76D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 3.88D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00228 0.00435 0.00557 0.00684 Eigenvalues --- 0.00924 0.01010 0.01363 0.01428 0.01553 Eigenvalues --- 0.01579 0.01801 0.01876 0.02029 0.02041 Eigenvalues --- 0.02100 0.02118 0.02127 0.02142 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02212 0.02227 Eigenvalues --- 0.02235 0.02256 0.02261 0.02271 0.02357 Eigenvalues --- 0.02385 0.02461 0.02805 0.03240 0.03856 Eigenvalues --- 0.04419 0.04790 0.04988 0.05284 0.05474 Eigenvalues --- 0.05630 0.05672 0.05862 0.06737 0.06924 Eigenvalues --- 0.07446 0.07824 0.08382 0.09243 0.12802 Eigenvalues --- 0.14338 0.14703 0.15522 0.15975 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16029 0.16042 0.16117 0.16401 0.17131 Eigenvalues --- 0.17523 0.19058 0.19311 0.20986 0.21868 Eigenvalues --- 0.22460 0.22784 0.22975 0.23459 0.23769 Eigenvalues --- 0.23885 0.24321 0.24692 0.24797 0.24961 Eigenvalues --- 0.25060 0.25261 0.25877 0.26079 0.27090 Eigenvalues --- 0.27514 0.28287 0.29079 0.30421 0.30904 Eigenvalues --- 0.32188 0.32906 0.33122 0.33552 0.34362 Eigenvalues --- 0.34478 0.34557 0.34571 0.34841 0.35279 Eigenvalues --- 0.35316 0.35376 0.35412 0.35520 0.35589 Eigenvalues --- 0.35662 0.35788 0.35831 0.35937 0.36224 Eigenvalues --- 0.36526 0.39657 0.41441 0.41778 0.41952 Eigenvalues --- 0.42332 0.43068 0.44603 0.45083 0.45858 Eigenvalues --- 0.46212 0.46683 0.46760 0.47135 0.47425 Eigenvalues --- 0.47924 0.48389 0.48612 0.49865 0.50739 Eigenvalues --- 0.52113 0.52931 0.54333 0.55332 0.59306 Eigenvalues --- 0.61915 0.63526 1.22195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.55868256D-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. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07900 0.92100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010167 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 3.31764 -0.00000 -0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 -0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 -0.00000 0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 -0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 -0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 -0.00000 0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 -0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 -0.00000 0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 -0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 -0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 -0.00000 0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 -0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 -0.00000 0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 -0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 -0.00000 0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 -0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 -0.00000 0.00000 2.65335 R42 2.04283 0.00000 -0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 -0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 -0.00000 0.00000 2.65260 R50 2.05021 0.00000 -0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 -0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 -0.00000 0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 0.00000 1.86434 A3 2.09124 0.00000 -0.00000 0.00000 -0.00000 2.09124 A4 1.91219 -0.00000 -0.00000 -0.00000 -0.00000 1.91218 A5 2.26724 -0.00000 -0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 -0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 -0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 -0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 -0.00000 0.00000 -0.00000 1.91547 A14 1.92859 0.00000 -0.00000 0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 -0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 -0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 -0.00000 0.00000 -0.00000 1.90610 A20 1.87851 0.00000 -0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 -0.00000 -0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 -0.00000 0.00000 -0.00000 1.95715 A26 1.89959 0.00000 -0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 -0.00000 0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 -0.00000 0.00000 -0.00000 1.92676 A31 1.93248 0.00000 -0.00000 0.00000 -0.00000 1.93248 A32 1.92704 0.00000 -0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 -0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 -0.00000 -0.00000 -0.00000 2.11146 A38 2.18478 0.00000 0.00000 -0.00000 0.00000 2.18479 A39 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 -0.00000 0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 -0.00000 -0.00000 0.00000 -0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 0.00000 -0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 -0.00000 0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 -0.00000 0.00000 0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 -0.00000 0.00000 2.12206 A53 2.09495 0.00000 -0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 -0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 0.00000 0.00000 -0.00000 0.00000 2.21555 A57 1.92795 -0.00000 -0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 -0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 0.00000 -0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 -0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A62 2.13120 -0.00000 -0.00000 0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 -0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 -0.00000 0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 -0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 -0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 -0.00000 0.00000 -0.00000 2.11161 A70 2.09765 0.00000 -0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 0.00000 2.07392 A72 2.11133 -0.00000 -0.00000 0.00000 -0.00000 2.11133 A73 2.07355 0.00000 -0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 0.00000 2.09830 A75 2.09257 0.00000 -0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 -0.00000 0.00000 -0.00000 2.09078 A78 2.09260 0.00000 -0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 -0.00000 0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 0.00000 2.08847 A82 2.09709 -0.00000 -0.00000 0.00000 -0.00000 2.09709 A83 2.09763 0.00000 -0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 -0.00000 0.00000 0.00000 3.14223 A85 3.14217 -0.00000 -0.00000 0.00000 -0.00000 3.14217 D1 0.00802 0.00000 0.00000 -0.00001 -0.00000 0.00802 D2 -3.12972 0.00000 0.00001 -0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 -0.00000 0.00001 0.00000 -0.00648 D4 -3.13631 -0.00000 0.00001 0.00000 0.00001 -3.13629 D5 -2.88028 -0.00000 0.00002 -0.00000 0.00002 -2.88026 D6 -0.80520 -0.00000 0.00002 -0.00000 0.00002 -0.80518 D7 1.31760 0.00000 0.00002 -0.00000 0.00002 1.31762 D8 3.00437 -0.00000 -0.00003 0.00000 -0.00002 3.00435 D9 0.01581 -0.00000 -0.00000 0.00001 0.00001 0.01582 D10 -1.03724 -0.00000 -0.00003 0.00000 -0.00003 -1.03727 D11 1.04844 -0.00000 -0.00003 0.00000 -0.00003 1.04841 D12 3.10303 -0.00000 -0.00003 0.00000 -0.00002 3.10301 D13 1.91600 -0.00000 -0.00006 -0.00001 -0.00006 1.91593 D14 -2.28151 -0.00000 -0.00006 -0.00001 -0.00006 -2.28157 D15 -0.22692 -0.00000 -0.00006 -0.00001 -0.00006 -0.22698 D16 -0.02257 -0.00000 0.00000 -0.00001 -0.00001 -0.02258 D17 3.12923 0.00000 0.00000 -0.00001 -0.00000 3.12923 D18 -2.99090 0.00000 0.00003 -0.00000 0.00002 -2.99087 D19 0.16091 0.00000 0.00003 0.00000 0.00003 0.16094 D20 -0.00710 -0.00000 -0.00001 0.00000 -0.00000 -0.00710 D21 3.13046 -0.00000 -0.00001 0.00000 -0.00001 3.13045 D22 0.00195 0.00000 0.00000 0.00000 0.00000 0.00196 D23 3.13945 0.00000 -0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 0.00000 0.00000 -0.00001 -0.00000 -0.00457 D25 3.12845 -0.00000 -0.00000 -0.00000 -0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00001 0.01820 D27 -3.13418 0.00000 -0.00000 -0.00000 -0.00000 -3.13419 D28 -0.00830 -0.00000 -0.00000 0.00000 0.00000 -0.00830 D29 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95172 0.00000 0.00005 -0.00000 0.00005 -0.95167 D31 1.21799 0.00000 0.00005 -0.00000 0.00005 1.21804 D32 -3.01980 0.00000 0.00005 -0.00000 0.00005 -3.01975 D33 -3.01114 0.00000 0.00005 -0.00000 0.00005 -3.01109 D34 -0.84142 0.00000 0.00005 -0.00000 0.00005 -0.84138 D35 1.20396 0.00000 0.00005 -0.00000 0.00005 1.20401 D36 1.14482 0.00000 0.00005 -0.00000 0.00005 1.14487 D37 -2.96865 0.00000 0.00005 -0.00000 0.00005 -2.96860 D38 -0.92327 0.00000 0.00005 -0.00000 0.00005 -0.92322 D39 1.28090 0.00000 -0.00001 0.00000 -0.00001 1.28089 D40 -0.80573 0.00000 -0.00001 0.00000 -0.00001 -0.80574 D41 -2.90742 0.00000 -0.00001 0.00000 -0.00001 -2.90743 D42 -2.96397 -0.00000 -0.00001 0.00000 -0.00001 -2.96397 D43 1.23259 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0.00002 0.00001 0.00003 1.05184 D62 -1.04100 -0.00000 0.00002 0.00001 0.00003 -1.04097 D63 1.77997 0.00000 0.00007 0.00001 0.00007 1.78004 D64 -1.35732 0.00000 0.00007 0.00001 0.00008 -1.35724 D65 -2.32882 0.00000 0.00007 0.00001 0.00007 -2.32874 D66 0.81708 0.00000 0.00007 0.00001 0.00008 0.81716 D67 -0.24809 0.00000 0.00006 0.00001 0.00007 -0.24802 D68 2.89780 0.00000 0.00007 0.00001 0.00008 2.89788 D69 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D70 3.12785 -0.00000 -0.00001 0.00000 -0.00001 3.12785 D71 -3.13126 -0.00000 0.00001 -0.00000 0.00000 -3.13125 D72 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D73 -3.13049 0.00000 0.00001 0.00000 0.00001 -3.13048 D74 0.01705 -0.00000 0.00001 -0.00000 0.00001 0.01706 D75 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D76 -3.13510 -0.00000 -0.00000 -0.00000 -0.00000 -3.13510 D77 3.13214 -0.00000 -0.00000 0.00000 -0.00000 3.13213 D78 -0.00730 -0.00000 -0.00000 0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 -0.00000 -0.00000 -0.00000 0.00365 D80 -3.13579 0.00000 0.00000 -0.00000 0.00000 -3.13579 D81 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 -0.00000 0.00000 -0.00000 -0.00000 -3.14034 D83 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 -0.00001 -0.00001 0.00410 D86 3.13266 -0.00000 -0.00002 -0.00000 -0.00002 3.13264 D87 -3.13306 0.00000 0.00001 -0.00000 0.00000 -3.13306 D88 -0.00451 -0.00000 -0.00001 0.00000 -0.00001 -0.00452 D89 3.13329 -0.00000 -0.00011 0.00000 -0.00011 3.13318 D90 -0.00872 -0.00000 -0.00011 0.00000 -0.00011 -0.00882 D91 -0.01292 -0.00000 -0.00012 0.00000 -0.00011 -0.01303 D92 3.12827 -0.00000 -0.00012 0.00000 -0.00011 3.12815 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 -0.00000 0.00000 -0.00000 -0.00186 D95 -0.00251 -0.00000 -0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 -0.00000 0.00000 -0.00000 3.13757 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13955 -0.00000 -0.00001 -0.00000 -0.00001 3.13954 D102 -0.00270 -0.00000 -0.00002 0.00000 -0.00002 -0.00272 D103 -0.00164 -0.00000 -0.00001 0.00000 -0.00001 -0.00164 D104 3.13929 -0.00000 -0.00002 0.00000 -0.00001 3.13928 D105 -3.13928 0.00000 0.00001 0.00000 0.00001 -3.13927 D106 0.00221 0.00000 0.00001 0.00000 0.00001 0.00222 D107 0.00192 0.00000 0.00001 -0.00000 0.00001 0.00192 D108 -3.13978 0.00000 0.00000 -0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D111 -3.14072 0.00000 0.00001 -0.00000 0.00001 -3.14071 D112 0.00086 0.00000 0.00001 -0.00000 0.00001 0.00086 D113 -0.00077 -0.00000 -0.00000 0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 -0.00000 0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 -0.00000 0.00000 3.14092 D116 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00082 D117 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00001 -0.00000 0.00001 -3.14062 D120 0.00101 0.00000 0.00000 -0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 -0.00000 0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000424 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-1.278267D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762512 -1.455149 2.590415 2 9 0 -3.561812 -1.048586 1.718492 3 9 0 -6.947579 -0.992720 -1.522760 4 8 0 -0.807695 0.399018 -1.193984 5 7 0 -2.257712 1.996758 0.867600 6 7 0 1.601005 -1.023005 0.195970 7 7 0 -2.031130 2.790965 -0.214331 8 7 0 -3.939240 3.410030 0.846562 9 7 0 8.794855 0.585927 -1.736215 10 6 0 -1.524002 -0.145533 -0.105390 11 6 0 -0.842104 -1.500610 0.250897 12 6 0 -1.428960 0.829411 1.090668 13 6 0 -2.985891 -0.386698 -0.485007 14 6 0 -0.760188 -2.410553 -0.969971 15 6 0 0.517614 -1.308600 0.858151 16 6 0 -3.939357 -0.824893 0.434457 17 6 0 -3.439149 -0.162279 -1.786838 18 6 0 2.690549 -0.894715 1.029832 19 6 0 -5.271810 -1.035797 0.120695 20 6 0 -4.765733 -0.361191 -2.155515 21 6 0 -3.401110 2.371490 1.469980 22 6 0 2.418687 -1.092747 2.364822 23 6 0 -5.660260 -0.796005 -1.189391 24 6 0 3.998798 -0.576507 0.455268 25 6 0 -3.068966 3.618273 -0.171810 26 6 0 5.138437 -0.425212 1.262301 27 6 0 4.132663 -0.416426 -0.933229 28 6 0 6.369843 -0.126797 0.707041 29 6 0 5.359695 -0.118026 -1.501024 30 6 0 6.491488 0.029275 -0.683892 31 6 0 7.756018 0.335134 -1.261156 32 1 0 -1.480521 -1.969672 1.008040 33 1 0 -0.389173 1.150148 1.201222 34 1 0 -1.756471 0.368724 2.023420 35 1 0 -0.120673 -1.965490 -1.733653 36 1 0 -1.752439 -2.573016 -1.398511 37 1 0 -0.343004 -3.381456 -0.694080 38 1 0 -1.068241 1.334973 -1.262862 39 1 0 -2.717900 0.173101 -2.524413 40 1 0 -5.975973 -1.371755 0.871454 41 1 0 -5.105662 -0.184802 -3.169261 42 1 0 -3.785001 1.870070 2.347806 43 1 0 3.092957 -1.056325 3.208597 44 1 0 -3.189380 4.403931 -0.904504 45 1 0 5.064075 -0.541214 2.339005 46 1 0 3.254687 -0.530780 -1.559481 47 1 0 7.242893 -0.012538 1.340615 48 1 0 5.451960 0.002690 -2.575255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430047 0.000000 3 F 8.750860 4.687457 0.000000 4 O 4.497239 4.261834 6.304221 0.000000 5 N 4.899541 3.420353 6.053565 2.984200 0.000000 6 N 2.573555 5.382695 8.719704 3.123453 4.945680 7 N 5.805215 4.562997 6.340325 2.859707 1.361132 8 N 6.986949 4.558725 5.835067 4.799646 2.196661 9 N 9.349024 12.934212 15.822829 9.619663 11.442444 10 C 3.769696 2.880056 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378138 2.386933 3.823068 12 C 3.502999 2.910343 6.372231 2.406417 1.448891 13 C 4.964910 2.371748 4.139948 2.421680 2.835604 14 C 3.988453 4.114837 6.371784 2.818887 5.004361 15 C 1.755617 4.177261 7.842042 2.980547 4.316006 16 C 5.210849 1.356954 3.592807 3.735918 3.313194 17 C 6.203693 3.617724 3.615031 2.755192 3.619845 18 C 2.542997 6.292054 9.970900 4.342443 5.733430 19 C 6.533637 2.340345 2.347552 4.869846 4.340397 20 C 7.367638 4.114592 2.357893 4.143492 4.581410 21 C 5.764918 3.432856 5.731653 4.208699 1.345602 22 C 1.710305 6.015485 10.141510 5.029910 5.801329 23 C 7.481537 3.594867 1.344255 4.997548 4.858814 24 C 3.975477 7.679937 11.131442 5.174366 6.777583 25 C 6.931790 5.059221 6.174947 4.064700 2.089933 26 C 4.687577 8.734474 12.415732 6.486075 7.792608 27 C 4.985272 8.163100 11.110870 5.013989 7.064230 28 C 6.062490 10.025493 13.530542 7.443617 8.886505 29 C 6.297767 9.530190 12.338337 6.196637 8.252732 30 C 6.763562 10.392405 13.503951 7.326321 9.100913 31 C 8.182227 11.785001 14.765751 8.564214 10.371469 32 H 2.792820 2.384305 6.103122 3.303376 4.044294 33 H 3.169196 3.894565 7.417860 2.544871 2.078338 34 H 3.161213 2.315384 6.432459 3.354516 2.058557 35 H 4.442750 4.959784 6.899088 2.520742 5.199314 36 H 4.846250 3.913237 5.431597 3.125277 5.125758 37 H 3.964938 4.650108 7.071999 3.841591 5.918625 38 H 5.097468 4.559355 6.328690 0.973982 2.528175 39 H 6.397337 4.495214 4.500293 2.338795 3.878563 40 H 6.954779 2.578776 2.611503 5.840613 5.017206 41 H 8.320042 5.198050 2.599299 4.766034 5.400580 42 H 5.638777 2.994061 5.760099 4.855164 2.130650 43 H 2.443806 6.819562 11.099647 6.059359 6.590238 44 H 7.884208 6.062076 6.605312 4.668571 3.130950 45 H 4.404763 8.663048 12.625250 6.916916 7.887642 46 H 4.928187 7.581417 10.212784 4.183427 6.531899 47 H 6.755625 10.860839 14.509623 8.450179 9.722268 48 H 7.127438 10.039399 12.483876 6.422482 8.675748 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125264 2.269277 0.000000 9 N 7.620596 11.152591 13.296747 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662324 2.431733 3.608419 10.610229 1.545996 13 C 4.680623 3.329020 4.134863 11.886862 1.529506 14 C 2.976565 5.407594 6.876434 10.043150 2.541894 15 C 1.301454 4.944972 6.490697 8.878777 2.539554 16 C 5.549030 4.139648 4.254927 12.994706 2.566497 17 C 5.484116 3.630007 4.466126 12.256967 2.548595 18 C 1.378003 6.117715 7.906865 6.863372 4.428594 19 C 6.873239 5.025769 4.697660 14.281077 3.858724 20 C 6.819298 4.602427 4.890570 13.600088 3.841659 21 C 6.177932 2.211268 1.325443 12.736148 3.512937 22 C 2.318919 6.444852 7.937465 7.764791 4.748048 23 C 7.395723 5.194967 4.979734 14.531314 4.325136 24 C 2.452756 6.938896 8.891459 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344745 4.069098 26 C 3.742706 7.995432 9.863373 4.835587 6.807121 27 C 2.837662 6.985451 9.108515 4.835859 5.723335 28 C 4.879160 8.940840 10.899808 3.515417 7.935565 29 C 4.222148 8.046249 10.219028 3.514426 7.023805 30 C 5.079201 8.971201 11.071219 2.592825 8.038240 31 C 6.469308 10.144714 12.275036 1.169513 9.364059 32 H 3.324370 4.945809 5.917142 10.938253 2.137546 33 H 3.113508 2.718841 4.223249 9.658843 2.161912 34 H 4.068062 3.309112 3.924159 11.203237 2.202348 35 H 2.752434 5.346219 7.080620 9.273422 2.816526 36 H 4.023740 5.500204 6.754206 11.015370 2.759895 37 H 3.183339 6.417064 7.837778 10.016319 3.494640 38 H 3.848782 2.036292 4.122883 9.902818 1.933741 39 H 5.242527 3.558278 4.830410 11.547086 2.716356 40 H 7.615017 5.836861 5.197535 15.126460 4.719946 41 H 7.550281 5.199956 5.514544 13.995428 4.713505 42 H 6.481461 3.238620 2.156154 13.288380 3.897812 43 H 3.361987 7.264596 8.659061 7.723976 5.755725 44 H 7.321918 2.102271 2.148573 12.605189 4.910162 45 H 4.100924 8.244082 9.944818 5.638846 7.038068 46 H 2.461414 6.386179 8.548193 5.654355 5.009856 47 H 5.844840 9.812491 11.704621 3.497660 8.886341 48 H 4.854029 8.327370 10.559993 3.495582 7.401774 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526995 0.000000 14 C 1.524869 3.897545 3.047119 0.000000 15 C 1.501485 2.900742 3.863745 2.487791 0.000000 16 C 3.175416 3.077244 1.395180 3.820190 4.503119 17 C 3.562041 3.647513 1.396629 3.591495 4.895507 18 C 3.667899 4.466169 5.897015 4.266680 2.218653 19 C 4.455929 4.380336 2.452270 4.840892 5.842576 20 C 4.741726 4.805132 2.441124 4.652933 6.155771 21 C 4.798732 2.532046 3.406167 5.982955 5.410526 22 C 3.907401 4.485816 6.150568 4.791941 2.435309 23 C 5.077945 5.073908 2.795700 5.163875 6.528499 24 C 4.932552 5.642774 7.050250 5.295563 3.580073 25 C 5.598264 3.472927 4.018057 6.504941 6.180489 26 C 6.160055 6.688366 8.310191 6.611989 4.721834 27 C 5.227420 6.048134 7.132714 5.283738 4.132021 28 C 7.355787 7.866565 9.434950 7.672370 5.972276 29 C 6.591136 7.328052 8.411497 6.556727 5.516242 30 C 7.549566 8.156150 9.488588 7.656462 6.313080 31 C 8.920984 9.494167 10.794075 8.952617 7.719314 32 H 1.095838 2.800777 2.645966 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186922 2.642991 34 H 2.733553 1.090652 2.893845 4.204443 3.056588 35 H 2.162178 4.183286 3.501597 1.090996 2.748884 36 H 2.167790 4.228139 2.671307 1.092979 3.441571 37 H 2.163253 4.700641 3.999642 1.092159 2.728885 38 H 3.222287 2.434094 2.691949 3.769568 3.741939 39 H 3.744631 3.893703 2.131753 3.595023 4.909758 40 H 5.172843 5.056531 3.427960 5.627997 6.493907 41 H 5.621989 5.717845 3.426282 5.354809 7.007439 42 H 4.941574 2.866059 3.708963 6.203294 5.552973 43 H 4.942680 5.337543 7.144474 5.843038 3.495803 44 H 6.458194 4.456118 4.813264 7.234809 7.034328 45 H 6.337475 6.752516 8.532343 6.954552 4.842739 46 H 4.582764 5.550672 6.334040 4.472168 3.733834 47 H 8.292708 8.716214 10.397159 8.668252 6.865998 48 H 7.061324 7.840251 8.701615 6.855033 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656951 6.785521 0.000000 19 C 1.385048 2.785743 8.015335 0.000000 20 C 2.757875 1.391156 8.125714 2.427414 0.000000 21 C 3.402775 4.126535 6.926047 4.114571 4.740670 22 C 6.650021 7.239910 1.376707 8.011435 8.519654 23 C 2.366268 2.385767 8.641221 1.387342 1.386592 24 C 7.942068 7.779569 1.463864 9.288007 9.147653 25 C 4.568026 4.127702 7.415053 5.157368 4.759227 26 C 9.124221 9.107215 2.503324 10.490439 10.477507 27 C 8.197251 7.624014 2.482351 9.483591 8.982121 28 C 10.336404 10.121118 3.772413 11.691799 11.500010 29 C 9.524606 8.803596 3.759365 10.793571 10.149472 30 C 10.525343 9.993535 4.270568 11.838789 11.359717 31 C 11.874450 11.218535 5.693868 13.172443 12.572947 32 H 2.772254 3.861895 4.307416 4.004170 4.836105 33 H 4.134310 4.466915 3.700746 5.457659 5.718926 34 H 2.952036 4.198981 4.728581 4.236821 5.201147 35 H 4.536961 3.777127 4.084896 5.553121 4.932376 36 H 3.346389 2.967733 5.334200 4.130012 3.813812 37 H 4.554488 4.598188 4.284646 5.518976 5.551425 38 H 3.973565 2.852634 4.935226 5.020435 4.164763 39 H 3.353038 1.084757 6.559284 3.870464 2.148296 40 H 2.153561 3.868439 8.681085 1.082752 3.412984 41 H 3.841454 2.165378 8.883539 3.402294 1.083672 42 H 3.308708 4.620102 7.163368 3.951542 5.120572 43 H 7.563257 8.271766 2.221501 8.916552 9.540227 44 H 5.449393 4.657379 8.148060 5.914236 5.172650 45 H 9.207039 9.458911 2.733592 10.582818 10.810100 46 H 7.471048 6.707825 2.674929 8.705124 8.044324 47 H 11.248278 11.131460 4.647436 12.615588 12.512057 48 H 9.896470 8.927522 4.628973 11.106118 10.232783 21 22 23 24 25 21 C 0.000000 22 C 6.831670 0.000000 23 C 4.712646 8.831187 0.000000 24 C 8.029880 2.531730 9.800535 0.000000 25 C 2.088124 7.664368 5.218824 8.242736 0.000000 26 C 8.988244 3.009683 11.079717 1.404624 9.261096 27 C 8.384845 3.777865 9.803624 1.404090 8.289874 28 C 10.114101 4.392372 12.197035 2.426413 10.192598 29 C 9.579993 4.954228 11.045188 2.426793 9.314992 30 C 10.391758 5.209732 12.190225 2.806806 10.224745 31 C 11.665648 6.608605 13.464068 4.230118 11.364240 32 H 4.769458 4.220625 4.865841 5.680617 5.927928 33 H 3.261238 3.777382 6.106300 4.774105 3.893347 34 H 2.649945 4.436710 5.188286 6.039511 4.135366 35 H 6.311412 4.899747 5.687789 4.867308 6.504629 36 H 5.949327 5.809661 4.297972 6.363904 6.447488 37 H 6.865242 4.714022 5.933219 5.295280 7.529929 38 H 3.739661 5.586822 5.062914 5.681603 3.225950 39 H 4.610300 7.203576 3.373268 7.386098 4.186550 40 H 4.582579 8.531020 2.162925 10.015073 5.868515 41 H 5.564412 9.384362 2.145002 9.807234 5.253210 42 H 1.081376 6.874905 4.810022 8.375857 3.149188 43 H 7.546232 1.080706 9.799433 2.937958 8.440872 44 H 3.132702 8.506021 5.764178 8.850066 1.081018 45 H 8.994354 2.702395 11.292735 2.164377 9.473747 46 H 7.867682 4.051525 8.926566 2.148256 7.689529 47 H 10.908488 5.048645 13.172171 3.409699 11.036514 48 H 10.017584 5.899584 11.226752 3.410457 9.563220 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517483 8.391148 33 H 5.748039 5.239947 6.896311 6.477645 7.221739 34 H 6.982076 6.636274 8.247144 7.956033 8.687554 35 H 6.245513 4.596862 7.173881 5.788063 6.985825 36 H 7.692669 6.285046 8.740069 7.524622 8.674384 37 H 6.527863 5.374029 7.590669 6.619812 7.638290 38 H 6.928027 5.497769 7.832138 6.594414 7.693475 39 H 8.741808 7.057593 9.649834 8.147369 9.392605 40 H 11.161487 10.312810 12.409517 11.648942 12.641976 41 H 11.164143 9.507899 12.112650 10.597696 11.862410 42 H 9.277628 8.870325 10.478571 10.118868 10.871336 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867533 8.766356 10.700623 9.689718 10.625700 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548198 3.310836 0.000000 34 H 10.063648 2.564223 1.776552 0.000000 35 H 8.219390 3.060406 4.288681 4.715929 0.000000 36 H 9.944192 2.495887 4.741208 4.512589 1.773153 37 H 8.929097 2.486823 4.912202 4.842163 1.770622 38 H 8.880722 4.030837 2.562617 3.493844 3.465918 39 H 10.551067 4.312865 4.500883 4.652462 3.456076 40 H 14.001038 4.537096 6.138491 4.707493 6.436120 41 H 13.012839 5.811819 6.567228 6.203822 5.484700 42 H 12.189165 4.674314 3.655761 2.544445 6.693066 43 H 6.607495 5.156875 4.585118 5.191566 5.964884 44 H 11.682639 6.870287 4.781460 5.187376 7.118566 45 H 4.579924 6.829620 5.821784 6.888209 6.745125 46 H 4.593559 5.575372 4.870802 6.225591 3.671754 47 H 2.674581 8.946448 7.721379 9.033279 8.215062 48 H 2.673211 8.049194 7.049630 8.558229 5.969612 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969748 4.805640 0.000000 39 H 3.121046 4.650281 2.379670 0.000000 40 H 4.943077 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247241 4.716443 2.499066 4.300428 42 H 6.156883 6.977029 4.550168 5.268484 4.182033 43 H 6.855922 5.695872 6.559560 8.254996 9.370551 44 H 7.140493 8.292068 3.747821 4.554814 6.654148 45 H 8.035055 6.819317 7.355191 9.204467 11.168087 46 H 5.409986 4.671044 4.717703 6.090840 9.582367 47 H 9.745504 8.546076 8.812992 10.685985 13.296841 48 H 7.740954 6.969424 6.783096 8.171795 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033628 0.000000 43 H 10.423722 7.524032 0.000000 44 H 5.464223 4.165662 9.284383 0.000000 45 H 11.571153 9.171724 2.215138 10.153539 0.000000 46 H 8.520946 8.401677 4.799680 8.142873 4.297929 47 H 13.147450 11.232680 4.669134 11.548943 2.454288 48 H 10.575981 10.632267 6.335563 9.840483 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605516 0.0594128 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 3101.8288909910 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.chk" B after Tr= 0.000001 -0.000005 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 -0.000000238 -0.000004375 -0.000002132 2 9 -0.000000125 -0.000002936 -0.000002086 3 9 0.000000158 0.000001922 -0.000002348 4 8 0.000000372 0.000001885 0.000000672 5 7 -0.000000600 -0.000001622 0.000002666 6 7 0.000000028 -0.000000362 -0.000001175 7 7 0.000000291 0.000000659 0.000004651 8 7 -0.000000347 -0.000001649 0.000005117 9 7 0.000000236 0.000003333 0.000002290 10 6 -0.000000060 -0.000000010 -0.000000258 11 6 0.000000028 -0.000000524 -0.000002400 12 6 -0.000000263 -0.000002025 0.000001290 13 6 -0.000000045 0.000000493 -0.000000598 14 6 0.000000281 0.000001382 -0.000003702 15 6 -0.000000099 -0.000001050 -0.000001748 16 6 0.000000062 -0.000001047 -0.000001605 17 6 0.000000119 0.000002579 -0.000000717 18 6 -0.000000031 -0.000001654 -0.000000925 19 6 -0.000000008 -0.000000562 -0.000002215 20 6 0.000000266 0.000003074 -0.000001050 21 6 -0.000000255 -0.000002378 0.000003823 22 6 -0.000000211 -0.000003325 -0.000001216 23 6 0.000000346 0.000001481 -0.000001813 24 6 -0.000000044 -0.000000543 -0.000000115 25 6 -0.000000331 -0.000000420 0.000005245 26 6 -0.000000206 -0.000001717 0.000000216 27 6 0.000000138 0.000001737 0.000000038 28 6 -0.000000094 -0.000000738 0.000000883 29 6 0.000000233 0.000002725 0.000000704 30 6 0.000000099 0.000001506 0.000001042 31 6 0.000000048 0.000002408 0.000001699 32 1 -0.000000064 -0.000001689 -0.000003125 33 1 -0.000000254 -0.000001945 0.000001913 34 1 -0.000000313 -0.000003285 0.000000522 35 1 0.000000369 0.000002720 -0.000002965 36 1 0.000000380 0.000002060 -0.000004140 37 1 0.000000298 0.000001049 -0.000005240 38 1 0.000000033 0.000001944 0.000002078 39 1 0.000000307 0.000003786 0.000000096 40 1 -0.000000011 -0.000001804 -0.000002764 41 1 0.000000431 0.000004650 -0.000000778 42 1 -0.000000464 -0.000003990 0.000002690 43 1 -0.000000362 -0.000004871 -0.000001063 44 1 -0.000000181 0.000001157 0.000006758 45 1 -0.000000293 -0.000003405 -0.000000036 46 1 0.000000243 0.000002653 -0.000000233 47 1 -0.000000184 -0.000001680 0.000001140 48 1 0.000000317 0.000004404 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006758 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000073 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= -8.64D-12 DEPred=-1.28D-10 R= 6.76D-02 Trust test= 6.76D-02 RLast= 3.61D-04 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00236 0.00414 0.00564 0.00685 Eigenvalues --- 0.00917 0.01011 0.01370 0.01428 0.01546 Eigenvalues --- 0.01575 0.01800 0.01877 0.02026 0.02041 Eigenvalues --- 0.02091 0.02117 0.02126 0.02141 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02212 0.02227 Eigenvalues --- 0.02234 0.02257 0.02261 0.02271 0.02366 Eigenvalues --- 0.02373 0.02460 0.02837 0.03420 0.03880 Eigenvalues --- 0.04428 0.04819 0.04988 0.05317 0.05493 Eigenvalues --- 0.05629 0.05673 0.05869 0.06760 0.06935 Eigenvalues --- 0.07457 0.07831 0.08376 0.09245 0.12765 Eigenvalues --- 0.14234 0.14838 0.15510 0.15965 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16034 0.16043 0.16119 0.16389 0.17168 Eigenvalues --- 0.17499 0.19064 0.19346 0.20884 0.21868 Eigenvalues --- 0.22457 0.22776 0.22988 0.23509 0.23839 Eigenvalues --- 0.23866 0.24284 0.24656 0.24803 0.24956 Eigenvalues --- 0.25059 0.25274 0.25859 0.26075 0.27028 Eigenvalues --- 0.27365 0.28237 0.29079 0.30451 0.31013 Eigenvalues --- 0.32142 0.32738 0.33159 0.33463 0.34364 Eigenvalues --- 0.34474 0.34539 0.34564 0.34841 0.35279 Eigenvalues --- 0.35321 0.35376 0.35411 0.35524 0.35590 Eigenvalues --- 0.35661 0.35793 0.35890 0.35943 0.36181 Eigenvalues --- 0.36539 0.39726 0.41426 0.41754 0.41990 Eigenvalues --- 0.42326 0.43084 0.44633 0.45102 0.45877 Eigenvalues --- 0.46183 0.46678 0.46774 0.47072 0.47418 Eigenvalues --- 0.47927 0.48461 0.48635 0.49888 0.50516 Eigenvalues --- 0.52140 0.52953 0.54293 0.55398 0.59320 Eigenvalues --- 0.61853 0.63215 1.22083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.52389257D-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. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96616 0.03384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000929 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 -0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 -0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 -0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 -0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 -0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 -0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 -0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 -0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 -0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 -0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 -0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 -0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 -0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 -0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 -0.00000 0.00000 0.00000 2.62028 R37 2.04784 -0.00000 -0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 -0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 -0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 -0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 -0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 -0.00000 0.00000 0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 -0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 -0.00000 0.00000 0.00000 2.65260 R50 2.05021 -0.00000 -0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 -0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 -0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 -0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 -0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 -0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 -0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 -0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 -0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 -0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 -0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 -0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 -0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 -0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 -0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 -0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 -0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 -0.00000 -0.00000 -0.00000 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3.14092 0.00000 -0.00000 0.00000 0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 -0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 -0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D120 0.00101 0.00000 -0.00000 0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 -0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.167022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.455147 2.590410 2 9 0 -3.561802 -1.048585 1.718493 3 9 0 -6.947586 -0.992730 -1.522743 4 8 0 -0.807698 0.399017 -1.193994 5 7 0 -2.257706 1.996760 0.867596 6 7 0 1.601004 -1.023007 0.195966 7 7 0 -2.031127 2.790967 -0.214336 8 7 0 -3.939230 3.410036 0.846568 9 7 0 8.794859 0.585929 -1.736200 10 6 0 -1.524003 -0.145532 -0.105399 11 6 0 -0.842105 -1.500610 0.250888 12 6 0 -1.428956 0.829412 1.090659 13 6 0 -2.985894 -0.386698 -0.485009 14 6 0 -0.760186 -2.410552 -0.969980 15 6 0 0.517611 -1.308599 0.858145 16 6 0 -3.939355 -0.824894 0.434459 17 6 0 -3.439159 -0.162282 -1.786839 18 6 0 2.690546 -0.894715 1.029831 19 6 0 -5.271809 -1.035801 0.120704 20 6 0 -4.765744 -0.361197 -2.155509 21 6 0 -3.401097 2.371498 1.469985 22 6 0 2.418680 -1.092741 2.364821 23 6 0 -5.660265 -0.796012 -1.189380 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068964 3.618273 -0.171813 26 6 0 5.138435 -0.425219 1.262305 27 6 0 4.132664 -0.416420 -0.933227 28 6 0 6.369843 -0.126804 0.707047 29 6 0 5.359697 -0.118020 -1.501019 30 6 0 6.491489 0.029275 -0.683885 31 6 0 7.756020 0.335134 -1.261146 32 1 0 -1.480524 -1.969672 1.008029 33 1 0 -0.389167 1.150146 1.201209 34 1 0 -1.756463 0.368725 2.023413 35 1 0 -0.120667 -1.965490 -1.733660 36 1 0 -1.752435 -2.573014 -1.398524 37 1 0 -0.343004 -3.381455 -0.694088 38 1 0 -1.068245 1.334972 -1.262874 39 1 0 -2.717914 0.173098 -2.524418 40 1 0 -5.975967 -1.371760 0.871467 41 1 0 -5.105678 -0.184810 -3.169254 42 1 0 -3.784982 1.870082 2.347817 43 1 0 3.092948 -1.056315 3.208598 44 1 0 -3.189382 4.403930 -0.904508 45 1 0 5.064072 -0.541226 2.339008 46 1 0 3.254687 -0.530770 -1.559480 47 1 0 7.242892 -0.012549 1.340622 48 1 0 5.451963 0.002701 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430031 0.000000 3 F 8.750849 4.687457 0.000000 4 O 4.497242 4.261833 6.304225 0.000000 5 N 4.899534 3.420354 6.053573 2.984201 0.000000 6 N 2.573555 5.382686 8.719706 3.123458 4.945677 7 N 5.805211 4.562998 6.340336 2.859708 1.361132 8 N 6.986939 4.558729 5.835082 4.799648 2.196660 9 N 9.349024 12.934203 15.822841 9.619669 11.442438 10 C 3.769695 2.880054 5.669379 1.412327 2.464641 11 C 2.837288 3.123291 6.378135 2.386933 3.823068 12 C 3.502994 2.910340 6.372233 2.406417 1.448891 13 C 4.964906 2.371747 4.139948 2.421682 2.835607 14 C 3.988453 4.114838 6.371788 2.818886 5.004363 15 C 1.755617 4.177251 7.842039 2.980549 4.316002 16 C 5.210838 1.356954 3.592807 3.735919 3.313198 17 C 6.203692 3.617724 3.615031 2.755196 3.619851 18 C 2.542996 6.292042 9.970899 4.342448 5.733423 19 C 6.533625 2.340345 2.347552 4.869848 4.340402 20 C 7.367634 4.114592 2.357893 4.143497 4.581417 21 C 5.764907 3.432863 5.731669 4.208703 1.345602 22 C 1.710305 6.015469 10.141503 5.029913 5.801318 23 C 7.481528 3.594867 1.344255 4.997552 4.858821 24 C 3.975477 7.679926 11.131445 5.174371 6.777577 25 C 6.931784 5.059220 6.174955 4.064700 2.089932 26 C 4.687576 8.734462 12.415734 6.486083 7.792604 27 C 4.985272 8.163091 11.110877 5.013992 7.064221 28 C 6.062489 10.025481 13.530547 7.443624 8.886500 29 C 6.297767 9.530181 12.338347 6.196641 8.252724 30 C 6.763562 10.392395 13.503959 7.326326 9.100907 31 C 8.182226 11.784991 14.765760 8.564220 10.371463 32 H 2.792820 2.384298 6.103113 3.303376 4.044294 33 H 3.169193 3.894562 7.417863 2.544870 2.078338 34 H 3.161202 2.315382 6.432459 3.354516 2.058557 35 H 4.442749 4.959787 6.899099 2.520743 5.199316 36 H 4.846251 3.913245 5.431604 3.125273 5.125762 37 H 3.964938 4.650107 7.072000 3.841591 5.918626 38 H 5.097471 4.559355 6.328694 0.973982 2.528177 39 H 6.397341 4.495214 4.500293 2.338801 3.878569 40 H 6.954763 2.578776 2.611503 5.840615 5.017211 41 H 8.320040 5.198050 2.599300 4.766039 5.400588 42 H 5.638762 2.994073 5.760120 4.855169 2.130651 43 H 2.443806 6.819544 11.099638 6.059361 6.590224 44 H 7.884203 6.062074 6.605319 4.668570 3.130949 45 H 4.404762 8.663034 12.625249 6.916925 7.887639 46 H 4.928187 7.581409 10.212793 4.183427 6.531890 47 H 6.755624 10.860827 14.509627 8.450188 9.722265 48 H 7.127438 10.039392 12.483889 6.422484 8.675739 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269278 0.000000 9 N 7.620596 11.152589 13.296740 0.000000 10 C 3.259824 2.981957 4.402457 10.472510 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662320 2.431732 3.608418 10.610222 1.545996 13 C 4.680625 3.329023 4.134868 11.886868 1.529506 14 C 2.976563 5.407596 6.876439 10.043151 2.541895 15 C 1.301454 4.944970 6.490693 8.878777 2.539554 16 C 5.549027 4.139652 4.254934 12.994706 2.566496 17 C 5.484123 3.630014 4.466135 12.256981 2.548596 18 C 1.378003 6.117712 7.906858 6.863372 4.428595 19 C 6.873237 5.025776 4.697671 14.281080 3.858724 20 C 6.819305 4.602437 4.890582 13.600104 3.841660 21 C 6.177928 2.211268 1.325443 12.736138 3.512941 22 C 2.318919 6.444845 7.937451 7.764790 4.748046 23 C 7.395725 5.194976 4.979748 14.531324 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567891 25 C 6.594342 1.327911 1.355664 12.344744 4.069096 26 C 3.742706 7.995432 9.863368 4.835586 6.807123 27 C 2.837662 6.985446 9.108508 4.835859 5.723335 28 C 4.879160 8.940840 10.899802 3.515416 7.935567 29 C 4.222148 8.046244 10.219021 3.514426 7.023805 30 C 5.079201 8.971199 11.071212 2.592825 8.038241 31 C 6.469308 10.144712 12.275030 1.169513 9.364060 32 H 3.324370 4.945809 5.917142 10.938253 2.137545 33 H 3.113501 2.718840 4.223248 9.658833 2.161911 34 H 4.068054 3.309111 3.924158 11.203226 2.202348 35 H 2.752432 5.346221 7.080627 9.273421 2.816528 36 H 4.023739 5.500206 6.754214 11.015369 2.759896 37 H 3.183338 6.417065 7.837782 10.016320 3.494641 38 H 3.848788 2.036294 4.122886 9.902824 1.933741 39 H 5.242538 3.558285 4.830417 11.547106 2.716358 40 H 7.615013 5.836868 5.197547 15.126459 4.719945 41 H 7.550289 5.199966 5.514557 13.995449 4.713506 42 H 6.481455 3.238620 2.156154 13.288364 3.897818 43 H 3.361987 7.264586 8.659042 7.723975 5.755723 44 H 7.321918 2.102270 2.148572 12.605192 4.910159 45 H 4.100924 8.244084 9.944813 5.638845 7.038070 46 H 2.461413 6.386171 8.548185 5.654356 5.009855 47 H 5.844840 9.812493 11.704616 3.497659 8.886344 48 H 4.854029 8.327364 10.559985 3.495584 7.401773 11 12 13 14 15 11 C 0.000000 12 C 2.545311 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524869 3.897544 3.047123 0.000000 15 C 1.501485 2.900737 3.863744 2.487791 0.000000 16 C 3.175413 3.077244 1.395180 3.820193 4.503113 17 C 3.562042 3.647516 1.396629 3.591500 4.895510 18 C 3.667899 4.466163 5.897016 4.266680 2.218653 19 C 4.455926 4.380337 2.452270 4.840896 5.842570 20 C 4.741725 4.805135 2.441124 4.652938 6.155772 21 C 4.798735 2.532046 3.406177 5.982963 5.410521 22 C 3.907401 4.485807 6.150565 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642768 7.050253 5.295562 3.580073 25 C 5.598262 3.472925 4.018057 6.504941 6.180486 26 C 6.160055 6.688361 8.310193 6.611987 4.721834 27 C 5.227420 6.048126 7.132717 5.283738 4.132021 28 C 7.355787 7.866560 9.434954 7.672368 5.972276 29 C 6.591136 7.328044 8.411501 6.556727 5.516242 30 C 7.549566 8.156143 9.488592 7.656461 6.313080 31 C 8.920984 9.494160 10.794079 8.952616 7.719314 32 H 1.095838 2.800778 2.645961 2.150763 2.109983 33 H 2.852151 1.093733 3.456618 4.186918 2.642985 34 H 2.733552 1.090652 2.893846 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748883 36 H 2.167790 4.228141 2.671313 1.092979 3.441571 37 H 2.163253 4.700640 3.999645 1.092159 2.728886 38 H 3.222287 2.434096 2.691950 3.769567 3.741942 39 H 3.744634 3.893706 2.131754 3.595028 4.909764 40 H 5.172839 5.056532 3.427960 5.628001 6.493899 41 H 5.621988 5.717848 3.426282 5.354814 7.007441 42 H 4.941578 2.866059 3.708975 6.203304 5.552967 43 H 4.942680 5.337532 7.144470 5.843040 3.495803 44 H 6.458191 4.456117 4.813263 7.234808 7.034325 45 H 6.337475 6.752513 8.532345 6.954549 4.842739 46 H 4.582764 5.550661 6.334043 4.472169 3.733833 47 H 8.292708 8.716210 10.397162 8.668250 6.865998 48 H 7.061323 7.840241 8.701619 6.855033 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656946 6.785527 0.000000 19 C 1.385048 2.785743 8.015330 0.000000 20 C 2.757875 1.391156 8.125719 2.427414 0.000000 21 C 3.402787 4.126547 6.926038 4.114585 4.740685 22 C 6.650011 7.239911 1.376707 8.011425 8.519653 23 C 2.366268 2.385767 8.641221 1.387342 1.386592 24 C 7.942065 7.779578 1.463864 9.288004 9.147662 25 C 4.568028 4.127706 7.415050 5.157373 4.759233 26 C 9.124217 9.107224 2.503324 10.490436 10.477515 27 C 8.197250 7.624024 2.482351 9.483592 8.982132 28 C 10.336401 10.121128 3.772413 11.691797 11.500020 29 C 9.524606 8.803608 3.759365 10.793573 10.149485 30 C 10.525341 9.993547 4.270568 11.838789 11.359730 31 C 11.874449 11.218547 5.693868 13.172445 12.572961 32 H 2.772246 3.861891 4.307416 4.004161 4.836098 33 H 4.134310 4.466917 3.700738 5.457659 5.718928 34 H 2.952036 4.198982 4.728570 4.236821 5.201149 35 H 4.536968 3.777139 4.084894 5.553130 4.932389 36 H 3.346397 2.967736 5.334199 4.130021 3.813816 37 H 4.554489 4.598191 4.284647 5.518976 5.551427 38 H 3.973566 2.852637 4.935232 5.020438 4.164767 39 H 3.353038 1.084757 6.559295 3.870464 2.148296 40 H 2.153562 3.868440 8.681077 1.082752 3.412984 41 H 3.841453 2.165378 8.883546 3.402294 1.083672 42 H 3.308725 4.620116 7.163354 3.951562 5.120590 43 H 7.563246 8.271766 2.221501 8.916539 9.540225 44 H 5.449394 4.657380 8.148059 5.914240 5.172655 45 H 9.207034 9.458919 2.733592 10.582812 10.810106 46 H 7.471047 6.707835 2.674928 8.705126 8.044335 47 H 11.248274 11.131471 4.647436 12.615585 12.512068 48 H 9.896470 8.927534 4.628972 11.106122 10.232798 21 22 23 24 25 21 C 0.000000 22 C 6.831654 0.000000 23 C 4.712662 8.831181 0.000000 24 C 8.029870 2.531729 9.800538 0.000000 25 C 2.088123 7.664359 5.218831 8.242734 0.000000 26 C 8.988234 3.009683 11.079719 1.404624 9.261097 27 C 8.384835 3.777865 9.803630 1.404090 8.289870 28 C 10.114091 4.392372 12.197040 2.426413 10.192598 29 C 9.579983 4.954228 11.045196 2.426793 9.314988 30 C 10.391748 5.209731 12.190232 2.806806 10.224744 31 C 11.665638 6.608605 13.464076 4.230117 11.364239 32 H 4.769461 4.220626 4.865833 5.680617 5.927925 33 H 3.261236 3.777373 6.106302 4.774096 3.893347 34 H 2.649944 4.436695 5.188287 6.039500 4.135364 35 H 6.311420 4.899746 5.687800 4.867306 6.504631 36 H 5.949339 5.809662 4.297978 6.363903 6.447489 37 H 6.865247 4.714025 5.933220 5.295280 7.529929 38 H 3.739666 5.586825 5.062918 5.681610 3.225950 39 H 4.610310 7.203583 3.373267 7.386112 4.186552 40 H 4.582593 8.531006 2.162925 10.015067 5.868520 41 H 5.564426 9.384364 2.145002 9.807245 5.253218 42 H 1.081376 6.874884 4.810042 8.375843 3.149188 43 H 7.546211 1.080706 9.799425 2.937958 8.440860 44 H 3.132702 8.506014 5.764183 8.850066 1.081018 45 H 8.994345 2.702394 11.292735 2.164377 9.473749 46 H 7.867673 4.051525 8.926573 2.148256 7.689521 47 H 10.908479 5.048645 13.172175 3.409699 11.036516 48 H 10.017574 5.899584 11.226763 3.410457 9.563214 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517483 8.391147 33 H 5.748034 5.239934 6.896304 6.477633 7.221729 34 H 6.982066 6.636263 8.247134 7.956021 8.687543 35 H 6.245509 4.596861 7.173878 5.788061 6.985823 36 H 7.692667 6.285045 8.740067 7.524621 8.674382 37 H 6.527861 5.374032 7.590668 6.619814 7.638290 38 H 6.928036 5.497772 7.832147 6.594417 7.693482 39 H 8.741823 7.057608 9.649851 8.147385 9.392622 40 H 11.161479 10.312808 12.409511 11.648941 12.641973 41 H 11.164155 9.507913 12.112665 10.597714 11.862427 42 H 9.277613 8.870313 10.478556 10.118855 10.871322 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867537 8.766354 10.700628 9.689717 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548188 3.310837 0.000000 34 H 10.063637 2.564224 1.776552 0.000000 35 H 8.219388 3.060406 4.288675 4.715928 0.000000 36 H 9.944190 2.495888 4.741206 4.512593 1.773153 37 H 8.929097 2.486823 4.912198 4.842161 1.770622 38 H 8.880728 4.030837 2.562618 3.493846 3.465918 39 H 10.551085 4.312862 4.500887 4.652464 3.456088 40 H 14.001035 4.537087 6.138491 4.707492 6.436128 41 H 13.012858 5.811813 6.567231 6.203823 5.484714 42 H 12.189151 4.674319 3.655759 2.544444 6.693075 43 H 6.607494 5.156876 4.585107 5.191550 5.964883 44 H 11.682641 6.870283 4.781460 5.187375 7.118568 45 H 4.579924 6.829619 5.821782 6.888201 6.745122 46 H 4.593559 5.575372 4.870786 6.225579 3.671754 47 H 2.674581 8.946448 7.721374 9.033270 8.215058 48 H 2.673211 8.049194 7.049615 8.558217 5.969611 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969745 4.805640 0.000000 39 H 3.121045 4.650285 2.379675 0.000000 40 H 4.943086 6.182242 5.997294 4.953134 0.000000 41 H 4.481433 6.247244 4.716448 2.499066 4.300428 42 H 6.156900 6.977036 4.550174 5.268497 4.182052 43 H 6.855924 5.695876 6.559562 8.255001 9.370534 44 H 7.140491 8.292066 3.747819 4.554814 6.654152 45 H 8.035053 6.819314 7.355201 9.204481 11.168076 46 H 5.409986 4.671048 4.717702 6.090854 9.582367 47 H 9.745502 8.546074 8.813002 10.686003 13.296834 48 H 7.740953 6.969428 6.783097 8.171812 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033646 0.000000 43 H 10.423722 7.524006 0.000000 44 H 5.464228 4.165662 9.284374 0.000000 45 H 11.571162 9.171708 2.215137 10.153545 0.000000 46 H 8.520961 8.401666 4.799680 8.142867 4.297928 47 H 13.147465 11.232664 4.669134 11.548950 2.454288 48 H 10.576001 10.632255 6.335563 9.840480 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8287935155 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2294 1775. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2282 2044. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000379 -0.000003987 -0.000002041 2 9 -0.000000264 -0.000003032 -0.000001937 3 9 0.000000151 0.000001917 -0.000002365 4 8 0.000000014 0.000001829 0.000000560 5 7 -0.000000114 -0.000001443 0.000003443 6 7 -0.000000033 -0.000000274 -0.000001122 7 7 -0.000000642 -0.000000230 0.000004008 8 7 -0.000000338 -0.000001667 0.000004951 9 7 -0.000000001 0.000003169 0.000002296 10 6 -0.000000088 0.000000037 -0.000000018 11 6 0.000000105 -0.000000573 -0.000002419 12 6 -0.000000027 -0.000001789 0.000001363 13 6 0.000000152 0.000000610 -0.000001085 14 6 0.000000290 0.000001485 -0.000003708 15 6 0.000000155 -0.000001441 -0.000001845 16 6 0.000000057 -0.000000930 -0.000001523 17 6 0.000000320 0.000002579 -0.000000420 18 6 -0.000000114 -0.000001334 -0.000000874 19 6 -0.000000075 -0.000000574 -0.000002235 20 6 0.000000272 0.000003043 -0.000001051 21 6 -0.000000316 -0.000002810 0.000003210 22 6 -0.000000231 -0.000003794 -0.000001219 23 6 0.000000410 0.000001522 -0.000001803 24 6 -0.000000048 -0.000000465 -0.000000216 25 6 -0.000000016 0.000000516 0.000005670 26 6 -0.000000107 -0.000001680 0.000000125 27 6 0.000000120 0.000001724 -0.000000004 28 6 -0.000000249 -0.000000787 0.000000920 29 6 0.000000121 0.000002659 0.000000808 30 6 -0.000000002 0.000001396 0.000001008 31 6 0.000000531 0.000002737 0.000001716 32 1 -0.000000008 -0.000001747 -0.000003103 33 1 -0.000000246 -0.000001978 0.000001939 34 1 -0.000000308 -0.000003355 0.000000543 35 1 0.000000339 0.000002718 -0.000002938 36 1 0.000000320 0.000002079 -0.000004143 37 1 0.000000290 0.000001045 -0.000005234 38 1 0.000000023 0.000001863 0.000002177 39 1 0.000000382 0.000003826 0.000000085 40 1 0.000000003 -0.000001809 -0.000002753 41 1 0.000000416 0.000004660 -0.000000786 42 1 -0.000000491 -0.000004020 0.000002605 43 1 -0.000000347 -0.000004915 -0.000001110 44 1 -0.000000222 0.000001237 0.000006736 45 1 -0.000000267 -0.000003410 0.000000015 46 1 0.000000258 0.000002662 -0.000000231 47 1 -0.000000134 -0.000001676 0.000001151 48 1 0.000000338 0.000004406 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006736 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000073 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= 3.23D-11 DEPred=-1.17D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00406 0.00565 0.00667 Eigenvalues --- 0.00917 0.01013 0.01370 0.01430 0.01535 Eigenvalues --- 0.01577 0.01801 0.01878 0.02030 0.02041 Eigenvalues --- 0.02099 0.02117 0.02125 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02235 0.02257 0.02261 0.02271 0.02367 Eigenvalues --- 0.02374 0.02460 0.02814 0.03482 0.03894 Eigenvalues --- 0.04618 0.04942 0.04993 0.05340 0.05518 Eigenvalues --- 0.05630 0.05672 0.05881 0.06769 0.06950 Eigenvalues --- 0.07476 0.07842 0.08387 0.09239 0.12762 Eigenvalues --- 0.14194 0.14904 0.15492 0.15967 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16035 0.16043 0.16113 0.16439 0.17164 Eigenvalues --- 0.17516 0.19072 0.19296 0.20883 0.21867 Eigenvalues --- 0.22450 0.22778 0.23051 0.23473 0.23770 Eigenvalues --- 0.23875 0.24276 0.24723 0.24807 0.24954 Eigenvalues --- 0.25083 0.25293 0.25866 0.26070 0.27023 Eigenvalues --- 0.27330 0.28203 0.29113 0.30477 0.30822 Eigenvalues --- 0.32119 0.33034 0.33150 0.33430 0.34369 Eigenvalues --- 0.34469 0.34525 0.34565 0.34844 0.35278 Eigenvalues --- 0.35327 0.35375 0.35408 0.35523 0.35589 Eigenvalues --- 0.35662 0.35792 0.35896 0.35947 0.36190 Eigenvalues --- 0.36500 0.39691 0.41422 0.41655 0.42116 Eigenvalues --- 0.42404 0.43076 0.44642 0.45116 0.45862 Eigenvalues --- 0.46165 0.46678 0.46758 0.47097 0.47403 Eigenvalues --- 0.47896 0.48374 0.48674 0.49793 0.50627 Eigenvalues --- 0.52137 0.52945 0.54334 0.55449 0.59313 Eigenvalues --- 0.61960 0.63527 1.22179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.15595635D-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= 1.42189303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000723 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31763 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 -0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-8.925418D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762510 -1.455146 2.590414 2 9 0 -3.561811 -1.048578 1.718494 3 9 0 -6.947580 -0.992723 -1.522756 4 8 0 -0.807696 0.399019 -1.193987 5 7 0 -2.257713 1.996758 0.867599 6 7 0 1.601005 -1.023006 0.195969 7 7 0 -2.031137 2.790964 -0.214334 8 7 0 -3.939243 3.410028 0.846567 9 7 0 8.794858 0.585924 -1.736211 10 6 0 -1.524002 -0.145531 -0.105393 11 6 0 -0.842103 -1.500609 0.250895 12 6 0 -1.428958 0.829413 1.090665 13 6 0 -2.985891 -0.386696 -0.485007 14 6 0 -0.760187 -2.410551 -0.969973 15 6 0 0.517614 -1.308599 0.858150 16 6 0 -3.939357 -0.824889 0.434459 17 6 0 -3.439150 -0.162282 -1.786839 18 6 0 2.690549 -0.894715 1.029832 19 6 0 -5.271810 -1.035794 0.120698 20 6 0 -4.765734 -0.361196 -2.155515 21 6 0 -3.401108 2.371490 1.469984 22 6 0 2.418686 -1.092745 2.364822 23 6 0 -5.660260 -0.796007 -1.189389 24 6 0 3.998799 -0.576508 0.455268 25 6 0 -3.068974 3.618270 -0.171810 26 6 0 5.138438 -0.425219 1.262302 27 6 0 4.132664 -0.416422 -0.933228 28 6 0 6.369845 -0.126804 0.707043 29 6 0 5.359696 -0.118022 -1.501023 30 6 0 6.491490 0.029274 -0.683890 31 6 0 7.756020 0.335133 -1.261153 32 1 0 -1.480522 -1.969671 1.008037 33 1 0 -0.389171 1.150152 1.201216 34 1 0 -1.756465 0.368726 2.023419 35 1 0 -0.120668 -1.965490 -1.733654 36 1 0 -1.752437 -2.573012 -1.398516 37 1 0 -0.343005 -3.381455 -0.694082 38 1 0 -1.068247 1.334972 -1.262868 39 1 0 -2.717901 0.173095 -2.524416 40 1 0 -5.975972 -1.371750 0.871459 41 1 0 -5.105663 -0.184810 -3.169261 42 1 0 -3.784994 1.870071 2.347813 43 1 0 3.092955 -1.056320 3.208598 44 1 0 -3.189393 4.403927 -0.904505 45 1 0 5.064077 -0.541225 2.339005 46 1 0 3.254687 -0.530771 -1.559480 47 1 0 7.242895 -0.012549 1.340617 48 1 0 5.451962 0.002698 -2.575253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430044 0.000000 3 F 8.750857 4.687457 0.000000 4 O 4.497240 4.261834 6.304221 0.000000 5 N 4.899539 3.420346 6.053565 2.984201 0.000000 6 N 2.573555 5.382695 8.719704 3.123456 4.945682 7 N 5.805216 4.562989 6.340321 2.859708 1.361132 8 N 6.986945 4.558714 5.835067 4.799648 2.196661 9 N 9.349025 12.934212 15.822833 9.619667 11.442447 10 C 3.769695 2.880056 5.669378 1.412327 2.464640 11 C 2.837288 3.123298 6.378137 2.386934 3.823068 12 C 3.502998 2.910340 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421680 2.835603 14 C 3.988453 4.114842 6.371784 2.818887 5.004361 15 C 1.755617 4.177261 7.842041 2.980549 4.316006 16 C 5.210846 1.356954 3.592807 3.735918 3.313190 17 C 6.203692 3.617724 3.615031 2.755192 3.619847 18 C 2.542996 6.292053 9.970899 4.342446 5.733431 19 C 6.533634 2.340345 2.347552 4.869845 4.340394 20 C 7.367636 4.114592 2.357893 4.143492 4.581413 21 C 5.764913 3.432848 5.731657 4.208701 1.345602 22 C 1.710305 6.015482 10.141508 5.029913 5.801328 23 C 7.481534 3.594866 1.344255 4.997548 4.858813 24 C 3.975477 7.679935 11.131443 5.174369 6.777584 25 C 6.931789 5.059210 6.174941 4.064702 2.089932 26 C 4.687576 8.734472 12.415733 6.486080 7.792612 27 C 4.985272 8.163099 11.110871 5.013990 7.064229 28 C 6.062490 10.025491 13.530544 7.443622 8.886509 29 C 6.297767 9.530189 12.338339 6.196639 8.252732 30 C 6.763562 10.392404 13.503954 7.326325 9.100915 31 C 8.182227 11.785001 14.765754 8.564218 10.371472 32 H 2.792820 2.384308 6.103119 3.303376 4.044293 33 H 3.169198 3.894564 7.417861 2.544870 2.078338 34 H 3.161207 2.315384 6.432462 3.354516 2.058557 35 H 4.442749 4.959790 6.899092 2.520744 5.199316 36 H 4.846251 3.913245 5.431598 3.125274 5.125757 37 H 3.964939 4.650112 7.071997 3.841592 5.918626 38 H 5.097472 4.559352 6.328685 0.973982 2.528177 39 H 6.397336 4.495214 4.500293 2.338795 3.878567 40 H 6.954775 2.578776 2.611503 5.840613 5.017202 41 H 8.320040 5.198050 2.599299 4.766034 5.400584 42 H 5.638769 2.994054 5.760108 4.855167 2.130650 43 H 2.443806 6.819558 11.099644 6.059361 6.590236 44 H 7.884208 6.062064 6.605303 4.668572 3.130949 45 H 4.404762 8.663046 12.625250 6.916922 7.887648 46 H 4.928188 7.581416 10.212786 4.183426 6.531896 47 H 6.755624 10.860838 14.509625 8.450185 9.722274 48 H 7.127438 10.039399 12.483879 6.422483 8.675747 6 7 8 9 10 6 N 0.000000 7 N 5.282724 0.000000 8 N 7.125266 2.269277 0.000000 9 N 7.620597 11.152599 13.296752 0.000000 10 C 3.259824 2.981955 4.402456 10.472510 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662324 2.431733 3.608419 10.610228 1.545996 13 C 4.680624 3.329016 4.134862 11.886865 1.529506 14 C 2.976564 5.407593 6.876435 10.043150 2.541895 15 C 1.301454 4.944974 6.490697 8.878778 2.539554 16 C 5.549030 4.139641 4.254921 12.994707 2.566497 17 C 5.484117 3.630005 4.466131 12.256971 2.548595 18 C 1.378003 6.117720 7.906866 6.863372 4.428595 19 C 6.873239 5.025762 4.697655 14.281079 3.858724 20 C 6.819299 4.602425 4.890575 13.600092 3.841659 21 C 6.177933 2.211268 1.325443 12.736150 3.512938 22 C 2.318919 6.444855 7.937462 7.764791 4.748048 23 C 7.395723 5.194962 4.979734 14.531317 4.325136 24 C 2.452756 6.938902 8.891461 5.399631 5.567891 25 C 6.594347 1.327911 1.355664 12.344755 4.069097 26 C 3.742705 7.995442 9.863378 4.835587 6.807122 27 C 2.837662 6.985454 9.108516 4.835859 5.723335 28 C 4.879160 8.940850 10.899813 3.515418 7.935567 29 C 4.222148 8.046253 10.219030 3.514426 7.023805 30 C 5.079201 8.971209 11.071223 2.592826 8.038241 31 C 6.469308 10.144722 12.275041 1.169513 9.364060 32 H 3.324370 4.945807 5.917139 10.938254 2.137546 33 H 3.113509 2.718842 4.223248 9.658841 2.161911 34 H 4.068058 3.309111 3.924158 11.203232 2.202348 35 H 2.752431 5.346220 7.080624 9.273420 2.816528 36 H 4.023739 5.500200 6.754206 11.015369 2.759894 37 H 3.183339 6.417063 7.837778 10.016321 3.494640 38 H 3.848789 2.036294 4.122886 9.902826 1.933741 39 H 5.242528 3.558280 4.830418 11.547091 2.716356 40 H 7.615017 5.836853 5.197527 15.126462 4.719946 41 H 7.550281 5.199955 5.514551 13.995433 4.713505 42 H 6.481459 3.238620 2.156154 13.288377 3.897814 43 H 3.361987 7.264598 8.659057 7.723976 5.755725 44 H 7.321924 2.102271 2.148572 12.605204 4.910161 45 H 4.100924 8.244094 9.944824 5.638846 7.038070 46 H 2.461414 6.386179 8.548192 5.654356 5.009855 47 H 5.844840 9.812503 11.704628 3.497661 8.886344 48 H 4.854030 8.327372 10.559994 3.495583 7.401773 11 12 13 14 15 11 C 0.000000 12 C 2.545313 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897545 3.047120 0.000000 15 C 1.501485 2.900742 3.863745 2.487791 0.000000 16 C 3.175417 3.077243 1.395180 3.820193 4.503118 17 C 3.562040 3.647515 1.396629 3.591494 4.895507 18 C 3.667899 4.466168 5.897016 4.266680 2.218653 19 C 4.455929 4.380336 2.452270 4.840895 5.842575 20 C 4.741724 4.805134 2.441124 4.652932 6.155771 21 C 4.798732 2.532046 3.406169 5.982957 5.410525 22 C 3.907401 4.485814 6.150567 4.791941 2.435308 23 C 5.077944 5.073909 2.795700 5.163876 6.528498 24 C 4.932552 5.642773 7.050251 5.295562 3.580073 25 C 5.598263 3.472926 4.018053 6.504940 6.180491 26 C 6.160055 6.688367 8.310192 6.611987 4.721834 27 C 5.227420 6.048131 7.132714 5.283738 4.132021 28 C 7.355787 7.866565 9.434952 7.672368 5.972276 29 C 6.591136 7.328049 8.411498 6.556727 5.516242 30 C 7.549566 8.156149 9.488590 7.656462 6.313080 31 C 8.920984 9.494166 10.794077 8.952617 7.719315 32 H 1.095838 2.800778 2.645964 2.150763 2.109983 33 H 2.852155 1.093733 3.456618 4.186922 2.642992 34 H 2.733553 1.090652 2.893847 4.204444 3.056584 35 H 2.162178 4.183286 3.501601 1.090996 2.748882 36 H 2.167790 4.228140 2.671308 1.092979 3.441571 37 H 2.163253 4.700641 3.999642 1.092159 2.728886 38 H 3.222288 2.434096 2.691945 3.769567 3.741944 39 H 3.744629 3.893705 2.131753 3.595020 4.909758 40 H 5.172843 5.056531 3.427960 5.628001 6.493906 41 H 5.621986 5.717848 3.426282 5.354807 7.007438 42 H 4.941574 2.866059 3.708967 6.203297 5.552970 43 H 4.942680 5.337540 7.144473 5.843039 3.495803 44 H 6.458193 4.456117 4.813259 7.234808 7.034330 45 H 6.337475 6.752518 8.532345 6.954550 4.842739 46 H 4.582765 5.550667 6.334040 4.472170 3.733834 47 H 8.292708 8.716215 10.397161 8.668250 6.865998 48 H 7.061324 7.840247 8.701616 6.855033 6.152686 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656951 6.785522 0.000000 19 C 1.385048 2.785743 8.015334 0.000000 20 C 2.757875 1.391156 8.125714 2.427414 0.000000 21 C 3.402773 4.126542 6.926046 4.114570 4.740678 22 C 6.650019 7.239909 1.376707 8.011433 8.519653 23 C 2.366268 2.385767 8.641221 1.387342 1.386592 24 C 7.942068 7.779570 1.463864 9.288007 9.147655 25 C 4.568018 4.127703 7.415057 5.157360 4.759226 26 C 9.124221 9.107217 2.503324 10.490439 10.477509 27 C 8.197251 7.624015 2.482351 9.483592 8.982122 28 C 10.336405 10.121121 3.772413 11.691800 11.500013 29 C 9.524607 8.803599 3.759365 10.793572 10.149475 30 C 10.525344 9.993538 4.270568 11.838790 11.359720 31 C 11.874451 11.218538 5.693868 13.172445 12.572951 32 H 2.772253 3.861892 4.307416 4.004168 4.836101 33 H 4.134310 4.466915 3.700747 5.457659 5.718926 34 H 2.952038 4.198984 4.728576 4.236823 5.201151 35 H 4.536966 3.777129 4.084893 5.553126 4.932379 36 H 3.346394 2.967729 5.334199 4.130017 3.813809 37 H 4.554490 4.598185 4.284648 5.518977 5.551421 38 H 3.973561 2.852630 4.935233 5.020431 4.164759 39 H 3.353038 1.084757 6.559285 3.870464 2.148296 40 H 2.153561 3.868439 8.681084 1.082752 3.412984 41 H 3.841454 2.165378 8.883539 3.402294 1.083672 42 H 3.308710 4.620110 7.163363 3.951546 5.120583 43 H 7.563255 8.271765 2.221501 8.916549 9.540226 44 H 5.449384 4.657377 8.148066 5.914225 5.172647 45 H 9.207039 9.458914 2.733592 10.582818 10.810102 46 H 7.471048 6.707826 2.674929 8.705124 8.044325 47 H 11.248278 11.131464 4.647436 12.615588 12.512061 48 H 9.896470 8.927524 4.628973 11.106119 10.232786 21 22 23 24 25 21 C 0.000000 22 C 6.831665 0.000000 23 C 4.712650 8.831185 0.000000 24 C 8.029879 2.531729 9.800536 0.000000 25 C 2.088123 7.664370 5.218819 8.242742 0.000000 26 C 8.988245 3.009683 11.079718 1.404624 9.261106 27 C 8.384843 3.777865 9.803625 1.404090 8.289878 28 C 10.114102 4.392372 12.197037 2.426413 10.192608 29 C 9.579992 4.954228 11.045190 2.426793 9.314997 30 C 10.391758 5.209732 12.190227 2.806806 10.224754 31 C 11.665649 6.608605 13.464071 4.230118 11.364249 32 H 4.769457 4.220626 4.865838 5.680617 5.927925 33 H 3.261237 3.777383 6.106300 4.774104 3.893347 34 H 2.649944 4.436703 5.188290 6.039506 4.135365 35 H 6.311416 4.899745 5.687793 4.867305 6.504632 36 H 5.949329 5.809661 4.297972 6.363903 6.447484 37 H 6.865242 4.714024 5.933217 5.295281 7.529928 38 H 3.739664 5.586828 5.062910 5.681611 3.225951 39 H 4.610308 7.203576 3.373268 7.386100 4.186554 40 H 4.582576 8.531017 2.162925 10.015072 5.868504 41 H 5.564421 9.384361 2.145002 9.807236 5.253212 42 H 1.081376 6.874897 4.810030 8.375853 3.149188 43 H 7.546225 1.080706 9.799430 2.937958 8.440872 44 H 3.132702 8.506024 5.764170 8.850075 1.081018 45 H 8.994357 2.702394 11.292735 2.164377 9.473758 46 H 7.867679 4.051525 8.926567 2.148256 7.689529 47 H 10.908491 5.048645 13.172173 3.409699 11.036526 48 H 10.017582 5.899584 11.226755 3.410457 9.563223 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748041 5.239942 6.896312 6.477641 7.221737 34 H 6.982072 6.636268 8.247139 7.956027 8.687549 35 H 6.245509 4.596860 7.173878 5.788061 6.985823 36 H 7.692667 6.285045 8.740067 7.524621 8.674383 37 H 6.527863 5.374033 7.590669 6.619815 7.638292 38 H 6.928037 5.497774 7.832149 6.594419 7.693484 39 H 8.741811 7.057595 9.649839 8.147371 9.392609 40 H 11.161486 10.312811 12.409517 11.648943 12.641977 41 H 11.164146 9.507901 12.112654 10.597699 11.862414 42 H 9.277625 8.870321 10.478568 10.118864 10.871333 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867546 8.766362 10.700637 9.689726 10.625712 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548196 3.310839 0.000000 34 H 10.063643 2.564224 1.776552 0.000000 35 H 8.219388 3.060406 4.288679 4.715929 0.000000 36 H 9.944191 2.495888 4.741208 4.512591 1.773153 37 H 8.929099 2.486823 4.912203 4.842162 1.770622 38 H 8.880730 4.030837 2.562618 3.493846 3.465919 39 H 10.551071 4.312861 4.500883 4.652465 3.456077 40 H 14.001039 4.537095 6.138491 4.707494 6.436126 41 H 13.012844 5.811815 6.567228 6.203825 5.484703 42 H 12.189162 4.674313 3.655760 2.544444 6.693069 43 H 6.607495 5.156876 4.585118 5.191559 5.964882 44 H 11.682652 6.870284 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821789 6.888207 6.745121 46 H 4.593560 5.575372 4.870795 6.225585 3.671754 47 H 2.674581 8.946448 7.721381 9.033276 8.215058 48 H 2.673211 8.049194 7.049623 8.558222 5.969611 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121038 4.650277 2.379668 0.000000 40 H 4.943083 6.182244 5.997288 4.953134 0.000000 41 H 4.481425 6.247236 4.716439 2.499066 4.300428 42 H 6.156887 6.977029 4.550172 5.268494 4.182034 43 H 6.855923 5.695875 6.559565 8.254996 9.370547 44 H 7.140488 8.292067 3.747821 4.554816 6.654135 45 H 8.035053 6.819315 7.355203 9.204471 11.168085 46 H 5.409986 4.671049 4.717705 6.090840 9.582368 47 H 9.745502 8.546075 8.813003 10.685990 13.296841 48 H 7.740953 6.969429 6.783099 8.171797 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033640 0.000000 43 H 10.423721 7.524021 0.000000 44 H 5.464221 4.165662 9.284386 0.000000 45 H 11.571155 9.171722 2.215138 10.153554 0.000000 46 H 8.520947 8.401672 4.799680 8.142875 4.297928 47 H 13.147454 11.232677 4.669134 11.548960 2.454288 48 H 10.575984 10.632263 6.335563 9.840489 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8289507393 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 5.29D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -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 -0.000000216 -0.000004272 -0.000001999 2 9 -0.000000087 -0.000002992 -0.000001930 3 9 0.000000238 0.000001915 -0.000002328 4 8 0.000000374 0.000001857 0.000000669 5 7 -0.000000449 -0.000001737 0.000002985 6 7 -0.000000023 -0.000000248 -0.000001223 7 7 0.000000097 0.000000637 0.000004545 8 7 -0.000000249 -0.000001643 0.000005095 9 7 0.000000231 0.000003376 0.000002293 10 6 -0.000000018 -0.000000042 -0.000000247 11 6 -0.000000021 -0.000000437 -0.000002328 12 6 -0.000000226 -0.000002056 0.000001293 13 6 -0.000000006 0.000000500 -0.000000743 14 6 0.000000269 0.000001411 -0.000003734 15 6 -0.000000061 -0.000001132 -0.000001923 16 6 -0.000000038 -0.000001011 -0.000001777 17 6 0.000000161 0.000002562 -0.000000646 18 6 -0.000000038 -0.000001645 -0.000000885 19 6 -0.000000047 -0.000000571 -0.000002230 20 6 0.000000310 0.000003085 -0.000001010 21 6 -0.000000305 -0.000002508 0.000003698 22 6 -0.000000297 -0.000003437 -0.000001166 23 6 0.000000240 0.000001487 -0.000001781 24 6 -0.000000054 -0.000000527 -0.000000247 25 6 -0.000000412 -0.000000139 0.000005190 26 6 -0.000000116 -0.000001694 0.000000234 27 6 0.000000136 0.000001719 0.000000045 28 6 -0.000000027 -0.000000708 0.000000802 29 6 0.000000236 0.000002720 0.000000738 30 6 0.000000142 0.000001550 0.000001096 31 6 -0.000000059 0.000002296 0.000001745 32 1 -0.000000045 -0.000001686 -0.000003128 33 1 -0.000000257 -0.000001948 0.000001928 34 1 -0.000000290 -0.000003332 0.000000534 35 1 0.000000361 0.000002713 -0.000002975 36 1 0.000000386 0.000002062 -0.000004129 37 1 0.000000305 0.000001049 -0.000005237 38 1 0.000000085 0.000001902 0.000002137 39 1 0.000000278 0.000003757 0.000000130 40 1 -0.000000009 -0.000001802 -0.000002777 41 1 0.000000413 0.000004653 -0.000000807 42 1 -0.000000428 -0.000003964 0.000002651 43 1 -0.000000353 -0.000004881 -0.000001095 44 1 -0.000000177 0.000001194 0.000006723 45 1 -0.000000300 -0.000003410 0.000000006 46 1 0.000000244 0.000002656 -0.000000222 47 1 -0.000000212 -0.000001684 0.000001123 48 1 0.000000316 0.000004406 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000063 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= -1.73D-11 DEPred=-8.93D-12 R= 1.94D+00 Trust test= 1.94D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00232 0.00413 0.00558 0.00678 Eigenvalues --- 0.00915 0.01012 0.01369 0.01433 0.01529 Eigenvalues --- 0.01579 0.01801 0.01878 0.02028 0.02041 Eigenvalues --- 0.02095 0.02117 0.02125 0.02140 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02234 0.02257 0.02261 0.02271 0.02365 Eigenvalues --- 0.02378 0.02460 0.02835 0.03706 0.03866 Eigenvalues --- 0.04486 0.04835 0.04995 0.05365 0.05565 Eigenvalues --- 0.05630 0.05672 0.05887 0.06795 0.06930 Eigenvalues --- 0.07484 0.07859 0.08378 0.09247 0.12761 Eigenvalues --- 0.14171 0.14965 0.15481 0.15958 0.15998 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16010 Eigenvalues --- 0.16035 0.16044 0.16111 0.16454 0.17184 Eigenvalues --- 0.17493 0.19078 0.19342 0.20844 0.21887 Eigenvalues --- 0.22457 0.22777 0.23003 0.23522 0.23784 Eigenvalues --- 0.23869 0.24283 0.24710 0.24801 0.24957 Eigenvalues --- 0.25093 0.25298 0.25873 0.26063 0.27017 Eigenvalues --- 0.27464 0.28242 0.29112 0.30482 0.31154 Eigenvalues --- 0.32049 0.32786 0.33158 0.33432 0.34366 Eigenvalues --- 0.34468 0.34519 0.34567 0.34847 0.35281 Eigenvalues --- 0.35328 0.35374 0.35406 0.35530 0.35595 Eigenvalues --- 0.35660 0.35785 0.35901 0.35957 0.36157 Eigenvalues --- 0.36508 0.39844 0.41421 0.41709 0.42065 Eigenvalues --- 0.42337 0.43119 0.44644 0.45127 0.45911 Eigenvalues --- 0.46175 0.46685 0.46778 0.47102 0.47410 Eigenvalues --- 0.47916 0.48436 0.48727 0.49825 0.50696 Eigenvalues --- 0.52111 0.52948 0.54300 0.55429 0.59377 Eigenvalues --- 0.61928 0.63445 1.22067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.19865624D-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= 1.41542078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000882 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 3.31763 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 0.00000 0.00000 2.13640 A56 2.21555 0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01582 -0.00000 0.00000 -0.00001 -0.00001 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 -0.00000 0.00000 -0.00000 -0.00000 1.04841 D12 3.10301 -0.00000 0.00000 -0.00000 -0.00000 3.10301 D13 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 D14 -2.28157 0.00000 0.00000 0.00000 0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 0.00000 0.00000 -0.22697 D16 -0.02258 0.00000 0.00000 0.00000 0.00000 -0.02257 D17 3.12923 0.00000 0.00000 0.00000 0.00000 3.12924 D18 -2.99087 0.00000 0.00000 0.00000 0.00000 -2.99087 D19 0.16094 0.00000 0.00000 0.00000 0.00000 0.16094 D20 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D21 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D24 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D25 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00830 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 -0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 -0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20401 0.00000 0.00000 0.00000 0.00000 1.20402 D36 1.14487 0.00000 0.00000 0.00001 0.00001 1.14487 D37 -2.96860 0.00000 0.00000 0.00000 0.00000 -2.96860 D38 -0.92321 0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 0.00000 0.00000 -0.00000 -0.00000 1.28089 D40 -0.80574 0.00000 0.00000 -0.00000 -0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 -0.00000 0.00000 -0.00000 -0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 -0.00000 -0.00000 1.23258 D44 -0.86910 0.00000 0.00000 -0.00000 -0.00000 -0.86910 D45 -0.84454 -0.00000 0.00000 -0.00000 -0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 -0.00000 -0.00000 -2.93117 D47 1.25033 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00481 D85 0.00410 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 0.00001 0.00001 3.13319 D90 -0.00882 -0.00000 0.00000 0.00001 0.00001 -0.00881 D91 -0.01302 0.00000 0.00000 0.00001 0.00001 -0.01301 D92 3.12816 0.00000 0.00000 0.00001 0.00001 3.12817 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.779185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762505 -1.455150 2.590411 2 9 0 -3.561803 -1.048582 1.718494 3 9 0 -6.947586 -0.992728 -1.522742 4 8 0 -0.807697 0.399013 -1.193995 5 7 0 -2.257703 1.996760 0.867594 6 7 0 1.601003 -1.023008 0.195967 7 7 0 -2.031126 2.790965 -0.214340 8 7 0 -3.939226 3.410038 0.846566 9 7 0 8.794856 0.585936 -1.736201 10 6 0 -1.524003 -0.145534 -0.105399 11 6 0 -0.842105 -1.500612 0.250889 12 6 0 -1.428954 0.829411 1.090658 13 6 0 -2.985894 -0.386699 -0.485009 14 6 0 -0.760187 -2.410555 -0.969978 15 6 0 0.517611 -1.308601 0.858146 16 6 0 -3.939355 -0.824893 0.434460 17 6 0 -3.439158 -0.162284 -1.786839 18 6 0 2.690545 -0.894716 1.029832 19 6 0 -5.271809 -1.035799 0.120705 20 6 0 -4.765744 -0.361199 -2.155509 21 6 0 -3.401094 2.371499 1.469983 22 6 0 2.418680 -1.092744 2.364821 23 6 0 -5.660266 -0.796011 -1.189380 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068961 3.618273 -0.171816 26 6 0 5.138435 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933225 28 6 0 6.369842 -0.126807 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491487 0.029279 -0.683884 31 6 0 7.756017 0.335140 -1.261146 32 1 0 -1.480525 -1.969673 1.008031 33 1 0 -0.389165 1.150145 1.201206 34 1 0 -1.756461 0.368726 2.023412 35 1 0 -0.120667 -1.965494 -1.733658 36 1 0 -1.752436 -2.573016 -1.398523 37 1 0 -0.343006 -3.381459 -0.694085 38 1 0 -1.068245 1.334968 -1.262876 39 1 0 -2.717913 0.173094 -2.524419 40 1 0 -5.975968 -1.371756 0.871469 41 1 0 -5.105677 -0.184812 -3.169254 42 1 0 -3.784978 1.870084 2.347815 43 1 0 3.092948 -1.056317 3.208599 44 1 0 -3.189379 4.403929 -0.904512 45 1 0 5.064074 -0.541238 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242892 -0.012557 1.340622 48 1 0 5.451959 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430031 0.000000 3 F 8.750850 4.687457 0.000000 4 O 4.497242 4.261833 6.304225 0.000000 5 N 4.899535 3.420353 6.053573 2.984202 0.000000 6 N 2.573555 5.382686 8.719705 3.123456 4.945674 7 N 5.805213 4.562997 6.340334 2.859709 1.361132 8 N 6.986940 4.558728 5.835083 4.799649 2.196661 9 N 9.349024 12.934202 15.822839 9.619665 11.442431 10 C 3.769696 2.880054 5.669379 1.412327 2.464641 11 C 2.837288 3.123291 6.378135 2.386933 3.823068 12 C 3.502994 2.910341 6.372233 2.406417 1.448891 13 C 4.964906 2.371747 4.139948 2.421682 2.835607 14 C 3.988453 4.114839 6.371789 2.818886 5.004363 15 C 1.755617 4.177251 7.842039 2.980549 4.316002 16 C 5.210839 1.356954 3.592807 3.735919 3.313198 17 C 6.203692 3.617724 3.615031 2.755196 3.619851 18 C 2.542996 6.292042 9.970899 4.342447 5.733421 19 C 6.533625 2.340345 2.347552 4.869848 4.340402 20 C 7.367634 4.114592 2.357893 4.143496 4.581417 21 C 5.764908 3.432862 5.731670 4.208704 1.345602 22 C 1.710305 6.015469 10.141503 5.029913 5.801318 23 C 7.481528 3.594867 1.344255 4.997551 4.858820 24 C 3.975477 7.679925 11.131445 5.174369 6.777573 25 C 6.931786 5.059220 6.174955 4.064702 2.089932 26 C 4.687576 8.734462 12.415734 6.486083 7.792603 27 C 4.985272 8.163089 11.110875 5.013987 7.064213 28 C 6.062490 10.025481 13.530546 7.443623 8.886499 29 C 6.297767 9.530179 12.338344 6.196635 8.252716 30 C 6.763562 10.392394 13.503958 7.326323 9.100901 31 C 8.182227 11.784990 14.765759 8.564216 10.371457 32 H 2.792820 2.384299 6.103113 3.303376 4.044294 33 H 3.169195 3.894563 7.417863 2.544869 2.078338 34 H 3.161202 2.315383 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899101 2.520742 5.199316 36 H 4.846251 3.913247 5.431605 3.125272 5.125762 37 H 3.964938 4.650107 7.072000 3.841590 5.918626 38 H 5.097472 4.559354 6.328693 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338800 3.878569 40 H 6.954764 2.578776 2.611503 5.840615 5.017210 41 H 8.320040 5.198050 2.599299 4.766039 5.400588 42 H 5.638762 2.994072 5.760121 4.855170 2.130651 43 H 2.443806 6.819544 11.099638 6.059361 6.590224 44 H 7.884205 6.062074 6.605319 4.668572 3.130949 45 H 4.404762 8.663035 12.625249 6.916927 7.887643 46 H 4.928187 7.581407 10.212790 4.183419 6.531879 47 H 6.755625 10.860828 14.509627 8.450188 9.722265 48 H 7.127438 10.039390 12.483885 6.422477 8.675728 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152582 13.296732 0.000000 10 C 3.259823 2.981957 4.402458 10.472507 0.000000 11 C 2.489960 4.477481 5.836221 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610216 1.545996 13 C 4.680624 3.329023 4.134869 11.886865 1.529506 14 C 2.976564 5.407595 6.876440 10.043152 2.541895 15 C 1.301454 4.944970 6.490693 8.878777 2.539553 16 C 5.549027 4.139651 4.254935 12.994704 2.566496 17 C 5.484122 3.630013 4.466137 12.256977 2.548596 18 C 1.378003 6.117711 7.906856 6.863372 4.428594 19 C 6.873237 5.025774 4.697671 14.281078 3.858724 20 C 6.819304 4.602435 4.890584 13.600101 3.841659 21 C 6.177926 2.211268 1.325443 12.736131 3.512941 22 C 2.318919 6.444846 7.937451 7.764790 4.748046 23 C 7.395724 5.194974 4.979749 14.531322 4.325136 24 C 2.452756 6.938891 8.891449 5.399630 5.567890 25 C 6.594340 1.327911 1.355664 12.344736 4.069097 26 C 3.742706 7.995433 9.863367 4.835586 6.807123 27 C 2.837662 6.985438 9.108499 4.835859 5.723331 28 C 4.879160 8.940840 10.899800 3.515417 7.935566 29 C 4.222147 8.046235 10.219012 3.514426 7.023801 30 C 5.079201 8.971194 11.071206 2.592825 8.038239 31 C 6.469308 10.144706 12.275022 1.169513 9.364057 32 H 3.324370 4.945809 5.917142 10.938253 2.137545 33 H 3.113498 2.718841 4.223248 9.658826 2.161911 34 H 4.068051 3.309112 3.924158 11.203220 2.202348 35 H 2.752431 5.346222 7.080628 9.273421 2.816528 36 H 4.023739 5.500205 6.754214 11.015370 2.759895 37 H 3.183340 6.417065 7.837782 10.016324 3.494640 38 H 3.848787 2.036295 4.122887 9.902820 1.933741 39 H 5.242537 3.558285 4.830419 11.547102 2.716358 40 H 7.615013 5.836866 5.197546 15.126458 4.719945 41 H 7.550288 5.199965 5.514559 13.995446 4.713506 42 H 6.481453 3.238620 2.156154 13.288358 3.897819 43 H 3.361987 7.264587 8.659042 7.723975 5.755723 44 H 7.321917 2.102271 2.148572 12.605184 4.910161 45 H 4.100924 8.244090 9.944816 5.638845 7.038072 46 H 2.461413 6.386159 8.548173 5.654356 5.009849 47 H 5.844840 9.812495 11.704616 3.497659 8.886344 48 H 4.854029 8.327351 10.559972 3.495584 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545311 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900737 3.863744 2.487791 0.000000 16 C 3.175414 3.077244 1.395180 3.820194 4.503113 17 C 3.562042 3.647516 1.396629 3.591500 4.895509 18 C 3.667899 4.466160 5.897015 4.266680 2.218653 19 C 4.455926 4.380337 2.452271 4.840897 5.842570 20 C 4.741725 4.805135 2.441124 4.652938 6.155772 21 C 4.798735 2.532046 3.406177 5.982963 5.410520 22 C 3.907401 4.485806 6.150565 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295562 3.580073 25 C 5.598263 3.472926 4.018058 6.504942 6.180486 26 C 6.160055 6.688361 8.310193 6.611986 4.721834 27 C 5.227419 6.048119 7.132714 5.283740 4.132021 28 C 7.355787 7.866558 9.434953 7.672368 5.972276 29 C 6.591136 7.328037 8.411498 6.556729 5.516242 30 C 7.549566 8.156139 9.488590 7.656462 6.313080 31 C 8.920983 9.494155 10.794077 8.952617 7.719314 32 H 1.095838 2.800778 2.645961 2.150763 2.109983 33 H 2.852151 1.093733 3.456618 4.186918 2.642984 34 H 2.733552 1.090652 2.893847 4.204444 3.056579 35 H 2.162178 4.183284 3.501606 1.090996 2.748882 36 H 2.167790 4.228141 2.671312 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222287 2.434096 2.691949 3.769566 3.741942 39 H 3.744633 3.893706 2.131753 3.595027 4.909763 40 H 5.172839 5.056532 3.427960 5.628002 6.493900 41 H 5.621988 5.717849 3.426282 5.354814 7.007440 42 H 4.941578 2.866060 3.708976 6.203305 5.552966 43 H 4.942680 5.337531 7.144470 5.843039 3.495803 44 H 6.458193 4.456117 4.813264 7.234809 7.034326 45 H 6.337475 6.752515 8.532346 6.954548 4.842739 46 H 4.582764 5.550652 6.334039 4.472173 3.733833 47 H 8.292708 8.716210 10.397162 8.668249 6.865998 48 H 7.061323 7.840233 8.701615 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656946 6.785526 0.000000 19 C 1.385048 2.785743 8.015330 0.000000 20 C 2.757874 1.391156 8.125718 2.427414 0.000000 21 C 3.402786 4.126548 6.926035 4.114585 4.740686 22 C 6.650011 7.239911 1.376707 8.011425 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779576 1.463864 9.288004 9.147660 25 C 4.568028 4.127707 7.415049 5.157373 4.759234 26 C 9.124217 9.107224 2.503324 10.490436 10.477515 27 C 8.197247 7.624020 2.482351 9.483590 8.982129 28 C 10.336401 10.121128 3.772413 11.691797 11.500020 29 C 9.524603 8.803604 3.759365 10.793571 10.149482 30 C 10.525340 9.993544 4.270568 11.838788 11.359727 31 C 11.874447 11.218545 5.693868 13.172443 12.572958 32 H 2.772247 3.861890 4.307416 4.004161 4.836098 33 H 4.134310 4.466917 3.700736 5.457660 5.718928 34 H 2.952037 4.198983 4.728568 4.236822 5.201150 35 H 4.536969 3.777139 4.084893 5.553131 4.932390 36 H 3.346398 2.967735 5.334199 4.130022 3.813816 37 H 4.554489 4.598190 4.284649 5.518977 5.551427 38 H 3.973565 2.852636 4.935231 5.020437 4.164766 39 H 3.353038 1.084757 6.559294 3.870464 2.148296 40 H 2.153561 3.868440 8.681077 1.082752 3.412984 41 H 3.841453 2.165378 8.883545 3.402294 1.083672 42 H 3.308725 4.620117 7.163352 3.951562 5.120591 43 H 7.563246 8.271766 2.221501 8.916540 9.540224 44 H 5.449393 4.657381 8.148058 5.914239 5.172655 45 H 9.207035 9.458920 2.733592 10.582813 10.810107 46 H 7.471044 6.707830 2.674928 8.705123 8.044331 47 H 11.248275 11.131471 4.647436 12.615585 12.512067 48 H 9.896467 8.927529 4.628972 11.106119 10.232794 21 22 23 24 25 21 C 0.000000 22 C 6.831653 0.000000 23 C 4.712663 8.831181 0.000000 24 C 8.029866 2.531729 9.800537 0.000000 25 C 2.088124 7.664360 5.218831 8.242731 0.000000 26 C 8.988233 3.009683 11.079719 1.404624 9.261097 27 C 8.384827 3.777865 9.803628 1.404090 8.289861 28 C 10.114089 4.392372 12.197039 2.426413 10.192597 29 C 9.579974 4.954228 11.045194 2.426793 9.314978 30 C 10.391742 5.209731 12.190231 2.806806 10.224738 31 C 11.665631 6.608605 13.464074 4.230118 11.364232 32 H 4.769461 4.220626 4.865833 5.680617 5.927926 33 H 3.261236 3.777373 6.106302 4.774092 3.893347 34 H 2.649944 4.436694 5.188288 6.039496 4.135365 35 H 6.311420 4.899745 5.687802 4.867305 6.504633 36 H 5.949339 5.809662 4.297979 6.363903 6.447489 37 H 6.865247 4.714025 5.933220 5.295283 7.529930 38 H 3.739666 5.586826 5.062917 5.681608 3.225951 39 H 4.610311 7.203582 3.373268 7.386110 4.186554 40 H 4.582593 8.531006 2.162925 10.015066 5.868519 41 H 5.564428 9.384363 2.145002 9.807244 5.253219 42 H 1.081376 6.874883 4.810043 8.375839 3.149188 43 H 7.546210 1.080706 9.799425 2.937958 8.440860 44 H 3.132702 8.506015 5.764183 8.850064 1.081018 45 H 8.994348 2.702394 11.292735 2.164377 9.473754 46 H 7.867662 4.051525 8.926570 2.148256 7.689509 47 H 10.908478 5.048645 13.172175 3.409699 11.036517 48 H 10.017563 5.899584 11.226759 3.410457 9.563201 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748033 5.239925 6.896302 6.477624 7.221723 34 H 6.982065 6.636257 8.247131 7.956015 8.687538 35 H 6.245508 4.596862 7.173877 5.788062 6.985823 36 H 7.692667 6.285046 8.740067 7.524622 8.674383 37 H 6.527862 5.374038 7.590669 6.619820 7.638294 38 H 6.928037 5.497766 7.832147 6.594411 7.693478 39 H 8.741822 7.057604 9.649850 8.147381 9.392619 40 H 11.161479 10.312806 12.409511 11.648939 12.641972 41 H 11.164155 9.507910 12.112664 10.597710 11.862425 42 H 9.277612 8.870305 10.478553 10.118847 10.871316 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867538 8.766345 10.700627 9.689707 10.625696 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873568 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548181 3.310838 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219388 3.060407 4.288674 4.715928 0.000000 36 H 9.944191 2.495889 4.741205 4.512594 1.773153 37 H 8.929101 2.486823 4.912198 4.842162 1.770622 38 H 8.880724 4.030837 2.562618 3.493846 3.465918 39 H 10.551082 4.312862 4.500886 4.652465 3.456088 40 H 14.001034 4.537087 6.138491 4.707493 6.436129 41 H 13.012856 5.811813 6.567231 6.203825 5.484715 42 H 12.189144 4.674319 3.655759 2.544445 6.693076 43 H 6.607495 5.156876 4.585108 5.191549 5.964882 44 H 11.682634 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821785 6.888202 6.745120 46 H 4.593559 5.575372 4.870775 6.225572 3.671756 47 H 2.674581 8.946448 7.721374 9.033268 8.215057 48 H 2.673211 8.049194 7.049605 8.558209 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121042 4.650284 2.379673 0.000000 40 H 4.943087 6.182242 5.997293 4.953134 0.000000 41 H 4.481432 6.247243 4.716446 2.499066 4.300428 42 H 6.156900 6.977036 4.550174 5.268498 4.182052 43 H 6.855924 5.695876 6.559563 8.255001 9.370534 44 H 7.140492 8.292068 3.747821 4.554816 6.654151 45 H 8.035052 6.819312 7.355205 9.204482 11.168077 46 H 5.409988 4.671057 4.717692 6.090848 9.582364 47 H 9.745501 8.546075 8.813003 10.686002 13.296834 48 H 7.740955 6.969435 6.783087 8.171806 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033647 0.000000 43 H 10.423722 7.524005 0.000000 44 H 5.464229 4.165662 9.284375 0.000000 45 H 11.571163 9.171710 2.215137 10.153550 0.000000 46 H 8.520956 8.401656 4.799680 8.142854 4.297928 47 H 13.147465 11.232663 4.669134 11.548951 2.454288 48 H 10.575996 10.632245 6.335563 9.840466 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8288998973 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2095 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000350 -0.000004063 -0.000002014 2 9 -0.000000211 -0.000003023 -0.000001863 3 9 0.000000287 0.000001942 -0.000002324 4 8 -0.000000011 0.000001811 0.000000608 5 7 -0.000000141 -0.000001529 0.000003318 6 7 0.000000091 -0.000000286 -0.000001125 7 7 -0.000000357 0.000000050 0.000003817 8 7 -0.000000231 -0.000001771 0.000004928 9 7 0.000000112 0.000003209 0.000002263 10 6 0.000000075 0.000000046 -0.000000143 11 6 0.000000099 -0.000000548 -0.000002365 12 6 -0.000000075 -0.000001883 0.000001275 13 6 0.000000251 0.000000650 -0.000000993 14 6 0.000000297 0.000001468 -0.000003721 15 6 0.000000068 -0.000001394 -0.000001820 16 6 -0.000000114 -0.000000985 -0.000001499 17 6 0.000000184 0.000002602 -0.000000618 18 6 -0.000000114 -0.000001358 -0.000000955 19 6 -0.000000045 -0.000000562 -0.000002251 20 6 0.000000285 0.000003037 -0.000000981 21 6 -0.000000615 -0.000002483 0.000003362 22 6 -0.000000254 -0.000003719 -0.000001248 23 6 0.000000296 0.000001499 -0.000001863 24 6 -0.000000067 -0.000000474 -0.000000254 25 6 -0.000000143 0.000000235 0.000005851 26 6 -0.000000171 -0.000001693 0.000000153 27 6 0.000000164 0.000001721 0.000000070 28 6 -0.000000148 -0.000000756 0.000000767 29 6 0.000000202 0.000002682 0.000000830 30 6 0.000000075 0.000001419 0.000000972 31 6 0.000000216 0.000002641 0.000001825 32 1 -0.000000026 -0.000001762 -0.000003113 33 1 -0.000000214 -0.000001935 0.000001951 34 1 -0.000000349 -0.000003369 0.000000573 35 1 0.000000338 0.000002720 -0.000002935 36 1 0.000000296 0.000002074 -0.000004147 37 1 0.000000295 0.000001045 -0.000005227 38 1 0.000000016 0.000001915 0.000002177 39 1 0.000000378 0.000003821 0.000000090 40 1 -0.000000002 -0.000001805 -0.000002776 41 1 0.000000436 0.000004657 -0.000000768 42 1 -0.000000467 -0.000004060 0.000002640 43 1 -0.000000342 -0.000004920 -0.000001076 44 1 -0.000000167 0.000001163 0.000006754 45 1 -0.000000275 -0.000003407 0.000000021 46 1 0.000000258 0.000002657 -0.000000220 47 1 -0.000000163 -0.000001681 0.000001151 48 1 0.000000336 0.000004401 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002003 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 0.000000059 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= -2.96D-11 DEPred=-6.78D-12 R= 4.36D+00 Trust test= 4.36D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00231 0.00402 0.00559 0.00664 Eigenvalues --- 0.00915 0.01012 0.01370 0.01432 0.01527 Eigenvalues --- 0.01581 0.01801 0.01881 0.02030 0.02042 Eigenvalues --- 0.02098 0.02117 0.02125 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02235 0.02257 0.02260 0.02271 0.02366 Eigenvalues --- 0.02376 0.02460 0.02825 0.03634 0.03901 Eigenvalues --- 0.04704 0.04945 0.04998 0.05379 0.05595 Eigenvalues --- 0.05630 0.05675 0.05893 0.06801 0.06942 Eigenvalues --- 0.07505 0.07897 0.08383 0.09244 0.12753 Eigenvalues --- 0.14183 0.14955 0.15476 0.15954 0.15998 Eigenvalues --- 0.15999 0.16001 0.16005 0.16008 0.16010 Eigenvalues --- 0.16034 0.16044 0.16109 0.16504 0.17184 Eigenvalues --- 0.17521 0.19085 0.19320 0.20849 0.21887 Eigenvalues --- 0.22451 0.22782 0.23053 0.23510 0.23781 Eigenvalues --- 0.23872 0.24276 0.24731 0.24808 0.24958 Eigenvalues --- 0.25096 0.25330 0.25888 0.26065 0.27011 Eigenvalues --- 0.27362 0.28232 0.29140 0.30497 0.30995 Eigenvalues --- 0.32014 0.32931 0.33172 0.33419 0.34366 Eigenvalues --- 0.34463 0.34515 0.34569 0.34851 0.35288 Eigenvalues --- 0.35335 0.35375 0.35404 0.35530 0.35595 Eigenvalues --- 0.35662 0.35785 0.35879 0.35961 0.36156 Eigenvalues --- 0.36491 0.39664 0.41414 0.41717 0.42034 Eigenvalues --- 0.42317 0.43106 0.44591 0.45169 0.45920 Eigenvalues --- 0.46266 0.46683 0.46773 0.47169 0.47414 Eigenvalues --- 0.47892 0.48390 0.48767 0.49795 0.50961 Eigenvalues --- 0.52090 0.52951 0.54280 0.55455 0.59386 Eigenvalues --- 0.61826 0.63324 1.22063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.84131858D-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= 1.42468000D-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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31763 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 -0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 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-0.00000 2.10404 A59 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 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0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000006 0.000004 NO Predicted change in Energy=-4.966659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762509 -1.455151 2.590412 2 9 0 -3.561807 -1.048577 1.718495 3 9 0 -6.947583 -0.992721 -1.522749 4 8 0 -0.807697 0.399017 -1.193991 5 7 0 -2.257709 1.996758 0.867596 6 7 0 1.601005 -1.023007 0.195968 7 7 0 -2.031134 2.790963 -0.214338 8 7 0 -3.939239 3.410028 0.846565 9 7 0 8.794857 0.585931 -1.736206 10 6 0 -1.524001 -0.145532 -0.105396 11 6 0 -0.842104 -1.500610 0.250892 12 6 0 -1.428955 0.829413 1.090662 13 6 0 -2.985892 -0.386697 -0.485008 14 6 0 -0.760187 -2.410553 -0.969975 15 6 0 0.517613 -1.308601 0.858148 16 6 0 -3.939356 -0.824888 0.434460 17 6 0 -3.439153 -0.162283 -1.786839 18 6 0 2.690548 -0.894717 1.029832 19 6 0 -5.271810 -1.035792 0.120702 20 6 0 -4.765738 -0.361196 -2.155512 21 6 0 -3.401103 2.371491 1.469983 22 6 0 2.418684 -1.092747 2.364821 23 6 0 -5.660262 -0.796005 -1.189384 24 6 0 3.998798 -0.576508 0.455269 25 6 0 -3.068971 3.618269 -0.171813 26 6 0 5.138437 -0.425220 1.262304 27 6 0 4.132664 -0.416419 -0.933227 28 6 0 6.369844 -0.126804 0.707045 29 6 0 5.359696 -0.118018 -1.501020 30 6 0 6.491489 0.029277 -0.683887 31 6 0 7.756019 0.335137 -1.261149 32 1 0 -1.480523 -1.969671 1.008034 33 1 0 -0.389167 1.150150 1.201210 34 1 0 -1.756461 0.368727 2.023416 35 1 0 -0.120667 -1.965493 -1.733655 36 1 0 -1.752437 -2.573013 -1.398519 37 1 0 -0.343008 -3.381458 -0.694083 38 1 0 -1.068247 1.334970 -1.262873 39 1 0 -2.717905 0.173094 -2.524417 40 1 0 -5.975970 -1.371747 0.871465 41 1 0 -5.105669 -0.184810 -3.169257 42 1 0 -3.784988 1.870073 2.347813 43 1 0 3.092953 -1.056323 3.208598 44 1 0 -3.189392 4.403925 -0.904509 45 1 0 5.064075 -0.541229 2.339007 46 1 0 3.254687 -0.530768 -1.559479 47 1 0 7.242894 -0.012550 1.340620 48 1 0 5.451962 0.002704 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430040 0.000000 3 F 8.750854 4.687457 0.000000 4 O 4.497243 4.261834 6.304222 0.000000 5 N 4.899539 3.420346 6.053565 2.984201 0.000000 6 N 2.573555 5.382692 8.719705 3.123457 4.945679 7 N 5.805218 4.562990 6.340321 2.859708 1.361132 8 N 6.986945 4.558714 5.835064 4.799647 2.196660 9 N 9.349024 12.934208 15.822835 9.619666 11.442440 10 C 3.769696 2.880056 5.669378 1.412327 2.464640 11 C 2.837288 3.123297 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421680 2.835603 14 C 3.988453 4.114843 6.371787 2.818887 5.004362 15 C 1.755617 4.177258 7.842040 2.980550 4.316005 16 C 5.210844 1.356954 3.592807 3.735918 3.313190 17 C 6.203692 3.617724 3.615031 2.755193 3.619848 18 C 2.542997 6.292049 9.970899 4.342448 5.733428 19 C 6.533631 2.340345 2.347552 4.869846 4.340394 20 C 7.367635 4.114592 2.357893 4.143493 4.581412 21 C 5.764912 3.432848 5.731656 4.208702 1.345602 22 C 1.710305 6.015477 10.141506 5.029914 5.801325 23 C 7.481532 3.594867 1.344255 4.997548 4.858813 24 C 3.975477 7.679932 11.131444 5.174370 6.777580 25 C 6.931790 5.059209 6.174939 4.064701 2.089932 26 C 4.687576 8.734468 12.415733 6.486082 7.792608 27 C 4.985272 8.163096 11.110874 5.013990 7.064223 28 C 6.062490 10.025487 13.530545 7.443623 8.886504 29 C 6.297767 9.530186 12.338342 6.196639 8.252726 30 C 6.763562 10.392400 13.503956 7.326325 9.100910 31 C 8.182227 11.784997 14.765756 8.564218 10.371465 32 H 2.792820 2.384306 6.103117 3.303376 4.044293 33 H 3.169201 3.894564 7.417861 2.544869 2.078339 34 H 3.161206 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959791 6.899097 2.520744 5.199316 36 H 4.846250 3.913248 5.431601 3.125272 5.125757 37 H 3.964938 4.650112 7.071998 3.841592 5.918626 38 H 5.097475 4.559352 6.328686 0.973982 2.528177 39 H 6.397338 4.495215 4.500293 2.338796 3.878568 40 H 6.954771 2.578775 2.611503 5.840613 5.017201 41 H 8.320040 5.198050 2.599299 4.766035 5.400584 42 H 5.638767 2.994055 5.760107 4.855167 2.130651 43 H 2.443806 6.819553 11.099642 6.059363 6.590233 44 H 7.884210 6.062064 6.605301 4.668571 3.130949 45 H 4.404762 8.663041 12.625249 6.916924 7.887645 46 H 4.928188 7.581414 10.212789 4.183425 6.531890 47 H 6.755625 10.860834 14.509625 8.450186 9.722269 48 H 7.127438 10.039396 12.483883 6.422481 8.675740 6 7 8 9 10 6 N 0.000000 7 N 5.282723 0.000000 8 N 7.125264 2.269277 0.000000 9 N 7.620596 11.152594 13.296745 0.000000 10 C 3.259823 2.981956 4.402455 10.472508 0.000000 11 C 2.489960 4.477481 5.836218 10.058490 1.558256 12 C 3.662321 2.431733 3.608419 10.610221 1.545996 13 C 4.680624 3.329016 4.134861 11.886865 1.529506 14 C 2.976565 5.407594 6.876435 10.043152 2.541895 15 C 1.301454 4.944974 6.490695 8.878778 2.539554 16 C 5.549030 4.139641 4.254920 12.994706 2.566497 17 C 5.484119 3.630006 4.466129 12.256973 2.548595 18 C 1.378003 6.117718 7.906863 6.863372 4.428594 19 C 6.873239 5.025763 4.697653 14.281079 3.858724 20 C 6.819301 4.602426 4.890572 13.600096 3.841659 21 C 6.177930 2.211268 1.325443 12.736142 3.512938 22 C 2.318919 6.444855 7.937460 7.764791 4.748047 23 C 7.395724 5.194962 4.979732 14.531319 4.325136 24 C 2.452756 6.938899 8.891457 5.399630 5.567890 25 C 6.594345 1.327911 1.355664 12.344749 4.069096 26 C 3.742705 7.995440 9.863375 4.835587 6.807122 27 C 2.837662 6.985450 9.108511 4.835859 5.723333 28 C 4.879160 8.940847 10.899809 3.515417 7.935566 29 C 4.222148 8.046248 10.219024 3.514426 7.023804 30 C 5.079201 8.971204 11.071217 2.592825 8.038240 31 C 6.469308 10.144716 12.275035 1.169513 9.364059 32 H 3.324370 4.945807 5.917138 10.938254 2.137545 33 H 3.113505 2.718842 4.223249 9.658833 2.161911 34 H 4.068054 3.309112 3.924158 11.203225 2.202348 35 H 2.752432 5.346221 7.080625 9.273421 2.816528 36 H 4.023740 5.500200 6.754205 11.015370 2.759894 37 H 3.183342 6.417064 7.837777 10.016325 3.494640 38 H 3.848790 2.036294 4.122885 9.902825 1.933741 39 H 5.242531 3.558280 4.830416 11.547095 2.716356 40 H 7.615016 5.836853 5.197525 15.126460 4.719946 41 H 7.550284 5.199956 5.514549 13.995438 4.713505 42 H 6.481456 3.238620 2.156154 13.288369 3.897814 43 H 3.361987 7.264597 8.659054 7.723976 5.755724 44 H 7.321922 2.102271 2.148572 12.605199 4.910160 45 H 4.100924 8.244093 9.944821 5.638846 7.038070 46 H 2.461414 6.386173 8.548187 5.654355 5.009853 47 H 5.844840 9.812501 11.704624 3.497660 8.886343 48 H 4.854029 8.327366 10.559987 3.495583 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897545 3.047122 0.000000 15 C 1.501485 2.900740 3.863744 2.487792 0.000000 16 C 3.175416 3.077243 1.395180 3.820195 4.503117 17 C 3.562040 3.647515 1.396629 3.591496 4.895508 18 C 3.667899 4.466164 5.897015 4.266681 2.218653 19 C 4.455929 4.380336 2.452271 4.840897 5.842574 20 C 4.741724 4.805134 2.441124 4.652934 6.155771 21 C 4.798732 2.532046 3.406169 5.982958 5.410523 22 C 3.907401 4.485812 6.150567 4.791941 2.435308 23 C 5.077944 5.073909 2.795700 5.163878 6.528498 24 C 4.932552 5.642769 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018052 6.504940 6.180490 26 C 6.160055 6.688363 8.310192 6.611988 4.721834 27 C 5.227420 6.048126 7.132714 5.283740 4.132021 28 C 7.355787 7.866560 9.434952 7.672369 5.972276 29 C 6.591136 7.328043 8.411498 6.556729 5.516242 30 C 7.549566 8.156143 9.488590 7.656463 6.313080 31 C 8.920984 9.494160 10.794077 8.952618 7.719315 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852155 1.093733 3.456618 4.186922 2.642991 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183286 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671309 1.092979 3.441571 37 H 2.163253 4.700641 3.999643 1.092159 2.728887 38 H 3.222288 2.434095 2.691945 3.769567 3.741945 39 H 3.744630 3.893705 2.131753 3.595021 4.909760 40 H 5.172843 5.056531 3.427960 5.628003 6.493904 41 H 5.621987 5.717848 3.426282 5.354809 7.007439 42 H 4.941573 2.866059 3.708967 6.203297 5.552967 43 H 4.942680 5.337537 7.144472 5.843039 3.495803 44 H 6.458192 4.456117 4.813257 7.234807 7.034330 45 H 6.337475 6.752515 8.532344 6.954550 4.842739 46 H 4.582765 5.550661 6.334040 4.472172 3.733834 47 H 8.292708 8.716211 10.397161 8.668251 6.865998 48 H 7.061324 7.840240 8.701616 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656949 6.785523 0.000000 19 C 1.385048 2.785743 8.015333 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402773 4.126542 6.926042 4.114570 4.740677 22 C 6.650016 7.239910 1.376707 8.011430 8.519653 23 C 2.366268 2.385767 8.641221 1.387342 1.386592 24 C 7.942066 7.779572 1.463864 9.288006 9.147657 25 C 4.568017 4.127701 7.415056 5.157358 4.759224 26 C 9.124219 9.107220 2.503324 10.490438 10.477511 27 C 8.197251 7.624018 2.482351 9.483592 8.982126 28 C 10.336403 10.121123 3.772413 11.691799 11.500015 29 C 9.524606 8.803601 3.759365 10.793573 10.149478 30 C 10.525342 9.993541 4.270568 11.838790 11.359723 31 C 11.874450 11.218541 5.693868 13.172444 12.572954 32 H 2.772251 3.861891 4.307416 4.004166 4.836099 33 H 4.134310 4.466915 3.700743 5.457659 5.718927 34 H 2.952038 4.198984 4.728571 4.236823 5.201151 35 H 4.536969 3.777134 4.084893 5.553130 4.932384 36 H 3.346396 2.967730 5.334200 4.130020 3.813811 37 H 4.554490 4.598186 4.284650 5.518977 5.551423 38 H 3.973561 2.852631 4.935234 5.020431 4.164759 39 H 3.353038 1.084757 6.559288 3.870464 2.148296 40 H 2.153561 3.868440 8.681082 1.082752 3.412984 41 H 3.841454 2.165378 8.883541 3.402294 1.083672 42 H 3.308710 4.620110 7.163358 3.951546 5.120582 43 H 7.563251 8.271766 2.221501 8.916545 9.540225 44 H 5.449382 4.657375 8.148065 5.914224 5.172644 45 H 9.207037 9.458916 2.733592 10.582816 10.810103 46 H 7.471048 6.707829 2.674929 8.705125 8.044329 47 H 11.248276 11.131466 4.647436 12.615587 12.512063 48 H 9.896470 8.927527 4.628973 11.106120 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831662 0.000000 23 C 4.712650 8.831183 0.000000 24 C 8.029874 2.531729 9.800536 0.000000 25 C 2.088123 7.664369 5.218817 8.242739 0.000000 26 C 8.988240 3.009683 11.079718 1.404624 9.261104 27 C 8.384838 3.777865 9.803627 1.404090 8.289874 28 C 10.114097 4.392372 12.197038 2.426413 10.192605 29 C 9.579985 4.954228 11.045192 2.426793 9.314992 30 C 10.391752 5.209731 12.190229 2.806806 10.224749 31 C 11.665642 6.608605 13.464072 4.230118 11.364243 32 H 4.769457 4.220625 4.865836 5.680617 5.927924 33 H 3.261237 3.777381 6.106300 4.774099 3.893347 34 H 2.649944 4.436699 5.188290 6.039500 4.135365 35 H 6.311417 4.899745 5.687798 4.867306 6.504632 36 H 5.949330 5.809662 4.297975 6.363904 6.447483 37 H 6.865242 4.714025 5.933218 5.295284 7.529928 38 H 3.739664 5.586829 5.062910 5.681612 3.225951 39 H 4.610308 7.203579 3.373268 7.386104 4.186553 40 H 4.582576 8.531013 2.162925 10.015070 5.868503 41 H 5.564420 9.384362 2.145002 9.807239 5.253210 42 H 1.081376 6.874892 4.810030 8.375847 3.149188 43 H 7.546221 1.080706 9.799428 2.937958 8.440871 44 H 3.132702 8.506024 5.764168 8.850073 1.081018 45 H 8.994353 2.702394 11.292735 2.164377 9.473758 46 H 7.867674 4.051525 8.926569 2.148256 7.689524 47 H 10.908485 5.048645 13.172173 3.409699 11.036524 48 H 10.017575 5.899584 11.226757 3.410457 9.563217 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748037 5.239935 6.896306 6.477633 7.221730 34 H 6.982067 6.636262 8.247133 7.956020 8.687543 35 H 6.245509 4.596862 7.173878 5.788062 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619820 7.638296 38 H 6.928038 5.497773 7.832149 6.594418 7.693483 39 H 8.741815 7.057599 9.649842 8.147375 9.392613 40 H 11.161483 10.312810 12.409514 11.648942 12.641975 41 H 11.164149 9.507905 12.112657 10.597704 11.862418 42 H 9.277619 8.870314 10.478561 10.118857 10.871326 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867545 8.766358 10.700636 9.689722 10.625709 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548188 3.310840 0.000000 34 H 10.063636 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288678 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512592 1.773153 37 H 8.929103 2.486822 4.912203 4.842162 1.770622 38 H 8.880729 4.030837 2.562618 3.493846 3.465920 39 H 10.551075 4.312861 4.500884 4.652465 3.456081 40 H 14.001037 4.537093 6.138491 4.707494 6.436129 41 H 13.012849 5.811814 6.567229 6.203826 5.484708 42 H 12.189154 4.674313 3.655761 2.544444 6.693070 43 H 6.607495 5.156876 4.585116 5.191554 5.964882 44 H 11.682648 6.870283 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870787 6.225579 3.671756 47 H 2.674581 8.946448 7.721377 9.033270 8.215058 48 H 2.673211 8.049195 7.049615 8.558216 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805641 0.000000 39 H 3.121038 4.650279 2.379668 0.000000 40 H 4.943086 6.182244 5.997288 4.953134 0.000000 41 H 4.481427 6.247238 4.716440 2.499066 4.300428 42 H 6.156889 6.977029 4.550172 5.268494 4.182033 43 H 6.855923 5.695875 6.559567 8.254998 9.370542 44 H 7.140486 8.292066 3.747821 4.554814 6.654133 45 H 8.035054 6.819316 7.355205 9.204475 11.168082 46 H 5.409988 4.671054 4.717702 6.090844 9.582368 47 H 9.745503 8.546078 8.813004 10.685994 13.296838 48 H 7.740955 6.969434 6.783096 8.171801 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033639 0.000000 43 H 10.423722 7.524016 0.000000 44 H 5.464219 4.165662 9.284386 0.000000 45 H 11.571158 9.171716 2.215137 10.153554 0.000000 46 H 8.520952 8.401666 4.799680 8.142870 4.297928 47 H 13.147458 11.232670 4.669134 11.548958 2.454288 48 H 10.575990 10.632256 6.335563 9.840483 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935647 0.0605516 0.0594128 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 3101.8290757561 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1459 486. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1664 816. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.11D-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 -0.000000186 -0.000004153 -0.000002021 2 9 -0.000000150 -0.000002960 -0.000002062 3 9 0.000000154 0.000001903 -0.000002356 4 8 0.000000288 0.000001806 0.000000690 5 7 -0.000000383 -0.000001653 0.000003054 6 7 -0.000000120 -0.000000233 -0.000001249 7 7 -0.000000094 0.000000297 0.000004736 8 7 -0.000000396 -0.000001517 0.000005098 9 7 0.000000222 0.000003357 0.000002290 10 6 -0.000000115 -0.000000033 -0.000000198 11 6 0.000000003 -0.000000443 -0.000002299 12 6 -0.000000269 -0.000001872 0.000001339 13 6 -0.000000090 0.000000430 -0.000000736 14 6 0.000000261 0.000001437 -0.000003739 15 6 -0.000000056 -0.000001251 -0.000001960 16 6 0.000000127 -0.000000969 -0.000001802 17 6 0.000000294 0.000002547 -0.000000439 18 6 -0.000000040 -0.000001600 -0.000000777 19 6 0.000000066 -0.000000573 -0.000002128 20 6 0.000000301 0.000003102 -0.000001088 21 6 -0.000000049 -0.000002726 0.000003492 22 6 -0.000000269 -0.000003530 -0.000001190 23 6 0.000000228 0.000001486 -0.000001781 24 6 -0.000000018 -0.000000513 -0.000000135 25 6 -0.000000345 0.000000024 0.000005182 26 6 -0.000000072 -0.000001682 0.000000227 27 6 0.000000110 0.000001715 0.000000007 28 6 -0.000000106 -0.000000730 0.000000902 29 6 0.000000218 0.000002716 0.000000636 30 6 0.000000124 0.000001535 0.000001147 31 6 0.000000068 0.000002352 0.000001701 32 1 -0.000000005 -0.000001677 -0.000003165 33 1 -0.000000288 -0.000001984 0.000001938 34 1 -0.000000259 -0.000003319 0.000000479 35 1 0.000000360 0.000002704 -0.000002983 36 1 0.000000396 0.000002067 -0.000004122 37 1 0.000000310 0.000001049 -0.000005240 38 1 0.000000108 0.000001895 0.000002118 39 1 0.000000287 0.000003773 0.000000094 40 1 -0.000000039 -0.000001808 -0.000002781 41 1 0.000000405 0.000004657 -0.000000827 42 1 -0.000000427 -0.000003945 0.000002628 43 1 -0.000000377 -0.000004897 -0.000001116 44 1 -0.000000199 0.000001245 0.000006700 45 1 -0.000000297 -0.000003409 -0.000000029 46 1 0.000000214 0.000002654 -0.000000247 47 1 -0.000000211 -0.000001686 0.000001115 48 1 0.000000316 0.000004410 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006700 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000057 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= -2.05D-11 DEPred=-4.97D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00230 0.00410 0.00557 0.00673 Eigenvalues --- 0.00915 0.01010 0.01369 0.01433 0.01520 Eigenvalues --- 0.01582 0.01801 0.01880 0.02029 0.02041 Eigenvalues --- 0.02095 0.02117 0.02125 0.02140 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02358 Eigenvalues --- 0.02381 0.02460 0.02826 0.03732 0.03902 Eigenvalues --- 0.04591 0.04856 0.04996 0.05389 0.05625 Eigenvalues --- 0.05650 0.05676 0.05899 0.06824 0.06939 Eigenvalues --- 0.07508 0.07900 0.08380 0.09244 0.12752 Eigenvalues --- 0.14137 0.15031 0.15470 0.15948 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16033 0.16046 0.16112 0.16496 0.17192 Eigenvalues --- 0.17505 0.19088 0.19318 0.20826 0.21887 Eigenvalues --- 0.22459 0.22777 0.22995 0.23540 0.23784 Eigenvalues --- 0.23879 0.24271 0.24740 0.24796 0.24959 Eigenvalues --- 0.25117 0.25341 0.25884 0.26061 0.27022 Eigenvalues --- 0.27504 0.28225 0.29153 0.30499 0.31267 Eigenvalues --- 0.32006 0.32794 0.33174 0.33498 0.34371 Eigenvalues --- 0.34466 0.34512 0.34570 0.34855 0.35272 Eigenvalues --- 0.35335 0.35373 0.35404 0.35532 0.35599 Eigenvalues --- 0.35661 0.35780 0.35889 0.35968 0.36168 Eigenvalues --- 0.36502 0.39834 0.41415 0.41736 0.42023 Eigenvalues --- 0.42369 0.43131 0.44687 0.45175 0.45952 Eigenvalues --- 0.46298 0.46687 0.46777 0.47128 0.47388 Eigenvalues --- 0.47891 0.48522 0.48802 0.49809 0.50850 Eigenvalues --- 0.52147 0.52957 0.54330 0.55429 0.59401 Eigenvalues --- 0.61986 0.63642 1.21994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.58511918D-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= 1.41847317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000627 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 3.31763 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 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0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 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0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000006 0.000004 NO Predicted change in Energy=-3.462173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.455152 2.590411 2 9 0 -3.561804 -1.048581 1.718494 3 9 0 -6.947586 -0.992726 -1.522742 4 8 0 -0.807698 0.399012 -1.193995 5 7 0 -2.257703 1.996760 0.867593 6 7 0 1.601003 -1.023007 0.195968 7 7 0 -2.031126 2.790965 -0.214341 8 7 0 -3.939226 3.410038 0.846564 9 7 0 8.794855 0.585938 -1.736201 10 6 0 -1.524003 -0.145535 -0.105399 11 6 0 -0.842105 -1.500612 0.250890 12 6 0 -1.428953 0.829411 1.090658 13 6 0 -2.985894 -0.386699 -0.485009 14 6 0 -0.760188 -2.410556 -0.969977 15 6 0 0.517611 -1.308602 0.858146 16 6 0 -3.939355 -0.824892 0.434461 17 6 0 -3.439158 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035798 0.120705 20 6 0 -4.765743 -0.361199 -2.155509 21 6 0 -3.401094 2.371499 1.469982 22 6 0 2.418681 -1.092746 2.364821 23 6 0 -5.660265 -0.796010 -1.189380 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068960 3.618274 -0.171817 26 6 0 5.138435 -0.425225 1.262305 27 6 0 4.132661 -0.416412 -0.933225 28 6 0 6.369842 -0.126808 0.707047 29 6 0 5.359693 -0.118009 -1.501018 30 6 0 6.491487 0.029280 -0.683884 31 6 0 7.756017 0.335142 -1.261146 32 1 0 -1.480525 -1.969673 1.008032 33 1 0 -0.389165 1.150145 1.201206 34 1 0 -1.756460 0.368727 2.023413 35 1 0 -0.120668 -1.965495 -1.733657 36 1 0 -1.752437 -2.573017 -1.398521 37 1 0 -0.343007 -3.381460 -0.694084 38 1 0 -1.068245 1.334966 -1.262877 39 1 0 -2.717911 0.173093 -2.524418 40 1 0 -5.975968 -1.371754 0.871469 41 1 0 -5.105676 -0.184813 -3.169254 42 1 0 -3.784979 1.870084 2.347814 43 1 0 3.092949 -1.056321 3.208599 44 1 0 -3.189378 4.403930 -0.904513 45 1 0 5.064074 -0.541240 2.339007 46 1 0 3.254683 -0.530756 -1.559478 47 1 0 7.242893 -0.012558 1.340621 48 1 0 5.451958 0.002719 -2.575247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430033 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497243 4.261833 6.304224 0.000000 5 N 4.899537 3.420353 6.053572 2.984202 0.000000 6 N 2.573555 5.382687 8.719705 3.123456 4.945674 7 N 5.805215 4.562997 6.340333 2.859709 1.361132 8 N 6.986943 4.558728 5.835082 4.799649 2.196661 9 N 9.349024 12.934202 15.822838 9.619664 11.442430 10 C 3.769696 2.880054 5.669379 1.412327 2.464641 11 C 2.837288 3.123292 6.378136 2.386933 3.823068 12 C 3.502996 2.910341 6.372233 2.406417 1.448892 13 C 4.964907 2.371747 4.139948 2.421682 2.835607 14 C 3.988452 4.114840 6.371789 2.818885 5.004363 15 C 1.755617 4.177252 7.842039 2.980549 4.316002 16 C 5.210840 1.356954 3.592807 3.735919 3.313197 17 C 6.203692 3.617724 3.615031 2.755195 3.619851 18 C 2.542996 6.292043 9.970899 4.342447 5.733422 19 C 6.533626 2.340345 2.347552 4.869847 4.340401 20 C 7.367634 4.114592 2.357893 4.143496 4.581417 21 C 5.764910 3.432861 5.731668 4.208703 1.345602 22 C 1.710305 6.015470 10.141504 5.029914 5.801319 23 C 7.481529 3.594866 1.344255 4.997551 4.858820 24 C 3.975477 7.679926 11.131444 5.174369 6.777573 25 C 6.931788 5.059220 6.174954 4.064702 2.089932 26 C 4.687576 8.734463 12.415734 6.486083 7.792604 27 C 4.985272 8.163090 11.110874 5.013986 7.064212 28 C 6.062489 10.025482 13.530546 7.443623 8.886499 29 C 6.297767 9.530180 12.338343 6.196634 8.252714 30 C 6.763562 10.392395 13.503957 7.326323 9.100900 31 C 8.182227 11.784991 14.765758 8.564216 10.371456 32 H 2.792820 2.384301 6.103114 3.303376 4.044294 33 H 3.169197 3.894563 7.417863 2.544869 2.078338 34 H 3.161204 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899100 2.520742 5.199316 36 H 4.846250 3.913247 5.431604 3.125271 5.125761 37 H 3.964937 4.650108 7.072000 3.841590 5.918627 38 H 5.097474 4.559354 6.328691 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338799 3.878569 40 H 6.954765 2.578775 2.611504 5.840615 5.017210 41 H 8.320040 5.198050 2.599299 4.766038 5.400587 42 H 5.638765 2.994070 5.760119 4.855169 2.130650 43 H 2.443806 6.819546 11.099639 6.059362 6.590227 44 H 7.884207 6.062074 6.605318 4.668572 3.130950 45 H 4.404762 8.663037 12.625250 6.916927 7.887644 46 H 4.928187 7.581407 10.212789 4.183418 6.531877 47 H 6.755624 10.860829 14.509627 8.450188 9.722265 48 H 7.127438 10.039390 12.483884 6.422475 8.675726 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152581 13.296731 0.000000 10 C 3.259822 2.981958 4.402458 10.472506 0.000000 11 C 2.489960 4.477482 5.836221 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610215 1.545996 13 C 4.680624 3.329023 4.134869 11.886864 1.529506 14 C 2.976565 5.407596 6.876440 10.043153 2.541895 15 C 1.301454 4.944971 6.490693 8.878777 2.539553 16 C 5.549027 4.139650 4.254934 12.994704 2.566496 17 C 5.484121 3.630012 4.466136 12.256976 2.548596 18 C 1.378003 6.117712 7.906856 6.863372 4.428593 19 C 6.873237 5.025774 4.697670 14.281078 3.858724 20 C 6.819303 4.602435 4.890583 13.600099 3.841659 21 C 6.177926 2.211268 1.325443 12.736130 3.512941 22 C 2.318919 6.444848 7.937453 7.764790 4.748047 23 C 7.395724 5.194973 4.979747 14.531321 4.325136 24 C 2.452756 6.938890 8.891448 5.399630 5.567889 25 C 6.594339 1.327911 1.355664 12.344734 4.069098 26 C 3.742706 7.995434 9.863368 4.835586 6.807123 27 C 2.837662 6.985436 9.108497 4.835859 5.723330 28 C 4.879160 8.940840 10.899800 3.515417 7.935566 29 C 4.222148 8.046233 10.219010 3.514426 7.023801 30 C 5.079201 8.971193 11.071205 2.592825 8.038239 31 C 6.469308 10.144704 12.275021 1.169513 9.364057 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113497 2.718841 4.223248 9.658825 2.161911 34 H 4.068051 3.309112 3.924158 11.203220 2.202348 35 H 2.752432 5.346222 7.080628 9.273422 2.816528 36 H 4.023740 5.500205 6.754214 11.015371 2.759895 37 H 3.183342 6.417065 7.837782 10.016326 3.494640 38 H 3.848786 2.036295 4.122887 9.902819 1.933741 39 H 5.242535 3.558284 4.830419 11.547100 2.716357 40 H 7.615013 5.836865 5.197545 15.126458 4.719945 41 H 7.550287 5.199964 5.514558 13.995444 4.713506 42 H 6.481453 3.238620 2.156154 13.288357 3.897818 43 H 3.361987 7.264590 8.659045 7.723975 5.755723 44 H 7.321916 2.102271 2.148572 12.605182 4.910161 45 H 4.100924 8.244091 9.944818 5.638846 7.038072 46 H 2.461414 6.386157 8.548171 5.654356 5.009848 47 H 5.844840 9.812495 11.704616 3.497660 8.886344 48 H 4.854029 8.327349 10.559970 3.495584 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545311 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900737 3.863744 2.487791 0.000000 16 C 3.175414 3.077244 1.395180 3.820194 4.503114 17 C 3.562041 3.647516 1.396629 3.591499 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455927 4.380338 2.452271 4.840897 5.842571 20 C 4.741725 4.805135 2.441124 4.652938 6.155772 21 C 4.798735 2.532047 3.406176 5.982962 5.410521 22 C 3.907401 4.485808 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642764 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018058 6.504942 6.180487 26 C 6.160055 6.688361 8.310193 6.611987 4.721834 27 C 5.227420 6.048118 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434953 7.672369 5.972276 29 C 6.591136 7.328036 8.411497 6.556730 5.516242 30 C 7.549566 8.156138 9.488590 7.656463 6.313080 31 C 8.920984 9.494154 10.794076 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852152 1.093733 3.456618 4.186918 2.642985 34 H 2.733552 1.090652 2.893847 4.204444 3.056579 35 H 2.162178 4.183285 3.501606 1.090996 2.748882 36 H 2.167790 4.228141 2.671312 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222287 2.434096 2.691948 3.769566 3.741942 39 H 3.744632 3.893705 2.131753 3.595026 4.909762 40 H 5.172840 5.056532 3.427960 5.628001 6.493900 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708974 6.203304 5.552967 43 H 4.942680 5.337533 7.144470 5.843039 3.495803 44 H 6.458193 4.456118 4.813264 7.234810 7.034327 45 H 6.337475 6.752516 8.532346 6.954548 4.842739 46 H 4.582764 5.550651 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397162 8.668250 6.865998 48 H 7.061323 7.840231 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656946 6.785525 0.000000 19 C 1.385048 2.785743 8.015330 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402785 4.126547 6.926036 4.114583 4.740685 22 C 6.650012 7.239911 1.376707 8.011426 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779575 1.463864 9.288004 9.147659 25 C 4.568028 4.127707 7.415049 5.157373 4.759234 26 C 9.124217 9.107223 2.503324 10.490436 10.477514 27 C 8.197247 7.624019 2.482351 9.483589 8.982127 28 C 10.336401 10.121127 3.772413 11.691797 11.500019 29 C 9.524603 8.803603 3.759365 10.793571 10.149481 30 C 10.525340 9.993543 4.270568 11.838788 11.359726 31 C 11.874447 11.218543 5.693868 13.172443 12.572957 32 H 2.772247 3.861891 4.307416 4.004162 4.836098 33 H 4.134311 4.466916 3.700736 5.457660 5.718928 34 H 2.952038 4.198983 4.728568 4.236823 5.201150 35 H 4.536969 3.777138 4.084894 5.553131 4.932388 36 H 3.346397 2.967734 5.334200 4.130021 3.813815 37 H 4.554489 4.598189 4.284649 5.518977 5.551426 38 H 3.973565 2.852635 4.935231 5.020436 4.164764 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681078 1.082752 3.412985 41 H 3.841453 2.165378 8.883544 3.402294 1.083672 42 H 3.308723 4.620116 7.163353 3.951560 5.120590 43 H 7.563247 8.271766 2.221501 8.916541 9.540225 44 H 5.449394 4.657382 8.148058 5.914239 5.172656 45 H 9.207035 9.458920 2.733592 10.582814 10.810106 46 H 7.471044 6.707829 2.674929 8.705123 8.044330 47 H 11.248275 11.131470 4.647436 12.615585 12.512067 48 H 9.896466 8.927527 4.628972 11.106118 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831655 0.000000 23 C 4.712661 8.831181 0.000000 24 C 8.029866 2.531729 9.800537 0.000000 25 C 2.088124 7.664362 5.218831 8.242730 0.000000 26 C 8.988234 3.009683 11.079719 1.404624 9.261097 27 C 8.384826 3.777865 9.803627 1.404090 8.289859 28 C 10.114089 4.392372 12.197039 2.426413 10.192597 29 C 9.579973 4.954228 11.045193 2.426793 9.314976 30 C 10.391741 5.209731 12.190230 2.806806 10.224737 31 C 11.665630 6.608605 13.464074 4.230118 11.364230 32 H 4.769461 4.220625 4.865833 5.680617 5.927927 33 H 3.261237 3.777375 6.106302 4.774091 3.893347 34 H 2.649944 4.436695 5.188289 6.039496 4.135365 35 H 6.311420 4.899745 5.687801 4.867306 6.504633 36 H 5.949338 5.809662 4.297978 6.363904 6.447489 37 H 6.865246 4.714025 5.933220 5.295284 7.529930 38 H 3.739666 5.586827 5.062915 5.681608 3.225952 39 H 4.610310 7.203582 3.373268 7.386108 4.186555 40 H 4.582591 8.531007 2.162926 10.015067 5.868519 41 H 5.564426 9.384364 2.145002 9.807243 5.253219 42 H 1.081376 6.874886 4.810041 8.375840 3.149188 43 H 7.546213 1.080706 9.799425 2.937958 8.440863 44 H 3.132702 8.506017 5.764183 8.850063 1.081018 45 H 8.994350 2.702394 11.292736 2.164377 9.473755 46 H 7.867660 4.051525 8.926569 2.148256 7.689507 47 H 10.908479 5.048645 13.172175 3.409699 11.036518 48 H 10.017561 5.899584 11.226758 3.410457 9.563198 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239924 6.896302 6.477623 7.221722 34 H 6.982065 6.636256 8.247131 7.956014 8.687538 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285047 8.740067 7.524624 8.674384 37 H 6.527863 5.374040 7.590670 6.619822 7.638296 38 H 6.928037 5.497765 7.832147 6.594410 7.693478 39 H 8.741821 7.057602 9.649848 8.147379 9.392617 40 H 11.161480 10.312807 12.409511 11.648939 12.641972 41 H 11.164154 9.507909 12.112663 10.597708 11.862423 42 H 9.277613 8.870304 10.478554 10.118846 10.871316 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867538 8.766343 10.700626 9.689704 10.625695 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873568 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548181 3.310838 0.000000 34 H 10.063631 2.564225 1.776552 0.000000 35 H 8.219389 3.060407 4.288674 4.715929 0.000000 36 H 9.944192 2.495889 4.741205 4.512594 1.773153 37 H 8.929103 2.486823 4.912199 4.842162 1.770622 38 H 8.880724 4.030837 2.562619 3.493846 3.465918 39 H 10.551080 4.312862 4.500885 4.652465 3.456087 40 H 14.001034 4.537088 6.138491 4.707493 6.436129 41 H 13.012854 5.811813 6.567230 6.203825 5.484713 42 H 12.189144 4.674319 3.655759 2.544445 6.693075 43 H 6.607494 5.156876 4.585110 5.191551 5.964882 44 H 11.682632 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888202 6.745120 46 H 4.593559 5.575373 4.870773 6.225571 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215057 48 H 2.673211 8.049195 7.049603 8.558208 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121042 4.650283 2.379671 0.000000 40 H 4.943087 6.182243 5.997292 4.953134 0.000000 41 H 4.481431 6.247242 4.716445 2.499066 4.300428 42 H 6.156898 6.977035 4.550174 5.268497 4.182050 43 H 6.855923 5.695875 6.559564 8.255001 9.370536 44 H 7.140492 8.292068 3.747822 4.554817 6.654150 45 H 8.035052 6.819312 7.355206 9.204481 11.168078 46 H 5.409990 4.671059 4.717690 6.090845 9.582364 47 H 9.745502 8.546075 8.813004 10.686001 13.296834 48 H 7.740956 6.969438 6.783085 8.171803 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033645 0.000000 43 H 10.423722 7.524008 0.000000 44 H 5.464230 4.165662 9.284377 0.000000 45 H 11.571163 9.171713 2.215137 10.153551 0.000000 46 H 8.520954 8.401655 4.799680 8.142851 4.297929 47 H 13.147464 11.232664 4.669134 11.548951 2.454288 48 H 10.575994 10.632243 6.335563 9.840462 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935643 0.0605517 0.0594128 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 3101.8288803111 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1352 387. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000233 -0.000004078 -0.000002052 2 9 -0.000000221 -0.000002991 -0.000002007 3 9 0.000000194 0.000001925 -0.000002345 4 8 0.000000024 0.000001897 0.000000658 5 7 -0.000000371 -0.000001478 0.000003164 6 7 0.000000059 -0.000000281 -0.000001264 7 7 -0.000000166 -0.000000112 0.000004168 8 7 -0.000000334 -0.000001727 0.000004990 9 7 0.000000173 0.000003245 0.000002254 10 6 -0.000000072 0.000000025 -0.000000173 11 6 0.000000059 -0.000000481 -0.000002347 12 6 -0.000000215 -0.000001735 0.000001249 13 6 0.000000068 0.000000584 -0.000000927 14 6 0.000000280 0.000001449 -0.000003742 15 6 -0.000000014 -0.000001396 -0.000001756 16 6 0.000000055 -0.000000934 -0.000001588 17 6 0.000000359 0.000002584 -0.000000398 18 6 -0.000000098 -0.000001425 -0.000000727 19 6 0.000000066 -0.000000570 -0.000002150 20 6 0.000000273 0.000003063 -0.000001083 21 6 -0.000000208 -0.000002664 0.000003384 22 6 -0.000000271 -0.000003667 -0.000001277 23 6 0.000000264 0.000001479 -0.000001808 24 6 -0.000000002 -0.000000483 -0.000000129 25 6 -0.000000248 0.000000259 0.000005687 26 6 -0.000000077 -0.000001672 0.000000115 27 6 0.000000123 0.000001720 0.000000018 28 6 -0.000000206 -0.000000763 0.000000735 29 6 0.000000309 0.000002713 0.000000771 30 6 0.000000166 0.000001448 0.000001072 31 6 0.000000052 0.000002558 0.000001849 32 1 -0.000000001 -0.000001761 -0.000003129 33 1 -0.000000229 -0.000001952 0.000001949 34 1 -0.000000310 -0.000003360 0.000000511 35 1 0.000000341 0.000002714 -0.000002933 36 1 0.000000325 0.000002070 -0.000004142 37 1 0.000000305 0.000001035 -0.000005225 38 1 0.000000063 0.000001889 0.000002155 39 1 0.000000332 0.000003806 0.000000063 40 1 -0.000000039 -0.000001806 -0.000002799 41 1 0.000000419 0.000004660 -0.000000797 42 1 -0.000000483 -0.000004010 0.000002620 43 1 -0.000000389 -0.000004917 -0.000001123 44 1 -0.000000169 0.000001181 0.000006731 45 1 -0.000000292 -0.000003405 -0.000000009 46 1 0.000000211 0.000002649 -0.000000238 47 1 -0.000000196 -0.000001681 0.000001116 48 1 0.000000325 0.000004401 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002002 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 0.000000042 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= 2.73D-11 DEPred=-3.46D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00230 0.00399 0.00558 0.00665 Eigenvalues --- 0.00915 0.01009 0.01372 0.01431 0.01523 Eigenvalues --- 0.01583 0.01801 0.01882 0.02029 0.02042 Eigenvalues --- 0.02097 0.02117 0.02124 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02234 0.02257 0.02260 0.02271 0.02359 Eigenvalues --- 0.02380 0.02460 0.02824 0.03701 0.03915 Eigenvalues --- 0.04739 0.04944 0.04995 0.05399 0.05628 Eigenvalues --- 0.05661 0.05696 0.05904 0.06831 0.06946 Eigenvalues --- 0.07520 0.07916 0.08387 0.09244 0.12752 Eigenvalues --- 0.14134 0.15032 0.15467 0.15947 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16010 Eigenvalues --- 0.16032 0.16048 0.16110 0.16503 0.17195 Eigenvalues --- 0.17515 0.19094 0.19311 0.20835 0.21882 Eigenvalues --- 0.22461 0.22787 0.23039 0.23534 0.23785 Eigenvalues --- 0.23878 0.24274 0.24745 0.24812 0.24960 Eigenvalues --- 0.25121 0.25349 0.25894 0.26057 0.27009 Eigenvalues --- 0.27430 0.28235 0.29190 0.30515 0.31127 Eigenvalues --- 0.31983 0.32839 0.33212 0.33489 0.34372 Eigenvalues --- 0.34462 0.34510 0.34572 0.34857 0.35271 Eigenvalues --- 0.35338 0.35373 0.35405 0.35531 0.35601 Eigenvalues --- 0.35661 0.35774 0.35868 0.35983 0.36180 Eigenvalues --- 0.36487 0.39532 0.41422 0.41803 0.41930 Eigenvalues --- 0.42462 0.43125 0.44770 0.45171 0.45939 Eigenvalues --- 0.46234 0.46693 0.46770 0.47081 0.47378 Eigenvalues --- 0.47867 0.48464 0.48812 0.49776 0.50948 Eigenvalues --- 0.52174 0.52954 0.54403 0.55411 0.59404 Eigenvalues --- 0.61929 0.63586 1.21978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.07583726D-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= 1.42653008D-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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 0.00000 0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01582 D10 -1.03727 0.00000 0.00000 -0.00000 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-0.00830 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 -0.00000 -0.00000 -0.95167 D31 1.21805 0.00000 0.00000 -0.00000 -0.00000 1.21805 D32 -3.01975 0.00000 0.00000 -0.00000 -0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 -0.00000 -0.00000 -3.01109 D34 -0.84137 -0.00000 0.00000 -0.00000 -0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 -0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 -0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 -0.00000 -0.00000 -0.92321 D39 1.28089 -0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90742 -0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 0.00000 0.00000 0.00000 0.00000 1.23259 D44 -0.86910 0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07481 0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97964 0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 -0.00000 0.00000 0.00000 0.00000 -0.95044 D53 2.17990 -0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 -0.00000 -0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D59 1.02299 -0.00000 0.00000 -0.00000 -0.00000 1.02299 D60 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D61 1.05185 0.00000 0.00000 0.00000 0.00000 1.05185 D62 -1.04097 0.00000 0.00000 0.00000 0.00000 -1.04097 D63 1.78004 0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 0.00000 0.00000 -0.00000 -0.00000 -1.35725 D65 -2.32874 0.00000 0.00000 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3.13659 D84 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 0.00000 0.00000 -0.00001 -0.00001 3.13319 D90 -0.00881 0.00000 0.00000 -0.00001 -0.00001 -0.00882 D91 -0.01301 -0.00000 0.00000 -0.00001 -0.00001 -0.01302 D92 3.12817 -0.00000 0.00000 -0.00001 -0.00001 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000006 0.000004 NO Predicted change in Energy=-2.090447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455151 2.590411 2 9 0 -3.561805 -1.048577 1.718495 3 9 0 -6.947584 -0.992723 -1.522745 4 8 0 -0.807698 0.399017 -1.193994 5 7 0 -2.257708 1.996759 0.867596 6 7 0 1.601005 -1.023006 0.195967 7 7 0 -2.031134 2.790964 -0.214338 8 7 0 -3.939237 3.410030 0.846567 9 7 0 8.794858 0.585929 -1.736204 10 6 0 -1.524002 -0.145532 -0.105397 11 6 0 -0.842104 -1.500610 0.250890 12 6 0 -1.428954 0.829413 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760187 -2.410553 -0.969977 15 6 0 0.517613 -1.308600 0.858146 16 6 0 -3.939355 -0.824888 0.434461 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690548 -0.894716 1.029832 19 6 0 -5.271809 -1.035794 0.120704 20 6 0 -4.765740 -0.361197 -2.155511 21 6 0 -3.401101 2.371493 1.469983 22 6 0 2.418683 -1.092747 2.364821 23 6 0 -5.660263 -0.796007 -1.189382 24 6 0 3.998798 -0.576507 0.455269 25 6 0 -3.068971 3.618270 -0.171813 26 6 0 5.138436 -0.425220 1.262305 27 6 0 4.132664 -0.416419 -0.933227 28 6 0 6.369844 -0.126805 0.707047 29 6 0 5.359697 -0.118018 -1.501019 30 6 0 6.491490 0.029276 -0.683885 31 6 0 7.756020 0.335136 -1.261147 32 1 0 -1.480523 -1.969671 1.008032 33 1 0 -0.389166 1.150151 1.201207 34 1 0 -1.756459 0.368727 2.023415 35 1 0 -0.120667 -1.965491 -1.733657 36 1 0 -1.752437 -2.573013 -1.398522 37 1 0 -0.343007 -3.381457 -0.694085 38 1 0 -1.068248 1.334971 -1.262875 39 1 0 -2.717908 0.173093 -2.524418 40 1 0 -5.975969 -1.371749 0.871467 41 1 0 -5.105672 -0.184812 -3.169256 42 1 0 -3.784985 1.870074 2.347814 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189392 4.403926 -0.904509 45 1 0 5.064074 -0.541229 2.339007 46 1 0 3.254688 -0.530767 -1.559480 47 1 0 7.242893 -0.012551 1.340621 48 1 0 5.451963 0.002704 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304222 0.000000 5 N 4.899539 3.420346 6.053567 2.984201 0.000000 6 N 2.573555 5.382690 8.719706 3.123458 4.945678 7 N 5.805217 4.562990 6.340324 2.859708 1.361132 8 N 6.986944 4.558715 5.835068 4.799648 2.196660 9 N 9.349024 12.934206 15.822838 9.619668 11.442440 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835604 14 C 3.988453 4.114842 6.371788 2.818887 5.004362 15 C 1.755617 4.177256 7.842040 2.980551 4.316004 16 C 5.210842 1.356954 3.592807 3.735918 3.313191 17 C 6.203692 3.617724 3.615031 2.755193 3.619849 18 C 2.542996 6.292046 9.970899 4.342449 5.733427 19 C 6.533628 2.340345 2.347552 4.869846 4.340395 20 C 7.367634 4.114592 2.357893 4.143494 4.581414 21 C 5.764911 3.432850 5.731659 4.208702 1.345601 22 C 1.710305 6.015474 10.141505 5.029916 5.801324 23 C 7.481530 3.594866 1.344256 4.997549 4.858815 24 C 3.975477 7.679929 11.131445 5.174372 6.777579 25 C 6.931790 5.059210 6.174943 4.064701 2.089932 26 C 4.687576 8.734466 12.415734 6.486084 7.792607 27 C 4.985272 8.163095 11.110876 5.013992 7.064223 28 C 6.062490 10.025485 13.530546 7.443625 8.886504 29 C 6.297767 9.530185 12.338345 6.196641 8.252726 30 C 6.763562 10.392398 13.503958 7.326327 9.100909 31 C 8.182227 11.784995 14.765759 8.564220 10.371465 32 H 2.792819 2.384305 6.103116 3.303376 4.044293 33 H 3.169201 3.894564 7.417861 2.544869 2.078338 34 H 3.161204 2.315384 6.432463 3.354516 2.058556 35 H 4.442748 4.959791 6.899098 2.520744 5.199316 36 H 4.846250 3.913249 5.431602 3.125272 5.125758 37 H 3.964937 4.650112 7.071999 3.841592 5.918626 38 H 5.097475 4.559352 6.328687 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338797 3.878569 40 H 6.954768 2.578775 2.611504 5.840613 5.017203 41 H 8.320040 5.198050 2.599299 4.766036 5.400585 42 H 5.638765 2.994056 5.760110 4.855167 2.130650 43 H 2.443806 6.819549 11.099640 6.059364 6.590232 44 H 7.884210 6.062064 6.605304 4.668572 3.130949 45 H 4.404762 8.663039 12.625249 6.916926 7.887644 46 H 4.928188 7.581413 10.212791 4.183427 6.531890 47 H 6.755624 10.860831 14.509626 8.450188 9.722268 48 H 7.127438 10.039395 12.483886 6.422483 8.675740 6 7 8 9 10 6 N 0.000000 7 N 5.282722 0.000000 8 N 7.125263 2.269277 0.000000 9 N 7.620596 11.152595 13.296745 0.000000 10 C 3.259824 2.981956 4.402455 10.472509 0.000000 11 C 2.489960 4.477481 5.836218 10.058490 1.558256 12 C 3.662320 2.431732 3.608418 10.610221 1.545996 13 C 4.680625 3.329017 4.134862 11.886866 1.529506 14 C 2.976565 5.407594 6.876436 10.043152 2.541895 15 C 1.301454 4.944973 6.490694 8.878777 2.539554 16 C 5.549029 4.139642 4.254922 12.994706 2.566496 17 C 5.484120 3.630007 4.466131 12.256976 2.548595 18 C 1.378003 6.117718 7.906862 6.863372 4.428595 19 C 6.873238 5.025764 4.697656 14.281080 3.858724 20 C 6.819302 4.602428 4.890575 13.600100 3.841659 21 C 6.177929 2.211268 1.325443 12.736141 3.512938 22 C 2.318919 6.444854 7.937458 7.764790 4.748048 23 C 7.395724 5.194964 4.979735 14.531322 4.325136 24 C 2.452756 6.938899 8.891456 5.399630 5.567891 25 C 6.594345 1.327911 1.355664 12.344750 4.069096 26 C 3.742705 7.995439 9.863373 4.835587 6.807123 27 C 2.837662 6.985450 9.108511 4.835859 5.723334 28 C 4.879160 8.940847 10.899808 3.515417 7.935567 29 C 4.222148 8.046248 10.219025 3.514426 7.023805 30 C 5.079201 8.971205 11.071217 2.592825 8.038241 31 C 6.469308 10.144717 12.275034 1.169513 9.364060 32 H 3.324370 4.945807 5.917138 10.938253 2.137545 33 H 3.113503 2.718841 4.223248 9.658832 2.161911 34 H 4.068052 3.309111 3.924158 11.203223 2.202348 35 H 2.752432 5.346221 7.080626 9.273422 2.816529 36 H 4.023740 5.500201 6.754207 11.015370 2.759894 37 H 3.183341 6.417064 7.837778 10.016324 3.494641 38 H 3.848791 2.036294 4.122886 9.902827 1.933741 39 H 5.242533 3.558282 4.830418 11.547099 2.716357 40 H 7.615015 5.836855 5.197528 15.126460 4.719945 41 H 7.550286 5.199958 5.514552 13.995443 4.713505 42 H 6.481454 3.238620 2.156154 13.288367 3.897815 43 H 3.361987 7.264596 8.659052 7.723975 5.755724 44 H 7.321922 2.102271 2.148572 12.605200 4.910160 45 H 4.100924 8.244093 9.944820 5.638846 7.038071 46 H 2.461414 6.386174 8.548187 5.654355 5.009854 47 H 5.844840 9.812501 11.704622 3.497660 8.886344 48 H 4.854029 8.327367 10.559987 3.495583 7.401772 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897545 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487792 0.000000 16 C 3.175416 3.077243 1.395180 3.820195 4.503116 17 C 3.562040 3.647515 1.396629 3.591496 4.895508 18 C 3.667899 4.466164 5.897016 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842573 20 C 4.741724 4.805134 2.441124 4.652935 6.155771 21 C 4.798732 2.532046 3.406170 5.982958 5.410522 22 C 3.907401 4.485811 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642768 7.050252 5.295563 3.580073 25 C 5.598262 3.472926 4.018053 6.504940 6.180489 26 C 6.160056 6.688362 8.310193 6.611988 4.721834 27 C 5.227420 6.048125 7.132716 5.283740 4.132021 28 C 7.355787 7.866560 9.434953 7.672369 5.972276 29 C 6.591137 7.328043 8.411500 6.556729 5.516242 30 C 7.549567 8.156143 9.488591 7.656463 6.313080 31 C 8.920984 9.494159 10.794078 8.952618 7.719314 32 H 1.095838 2.800779 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186921 2.642990 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700641 3.999643 1.092159 2.728887 38 H 3.222288 2.434096 2.691946 3.769567 3.741945 39 H 3.744630 3.893706 2.131753 3.595022 4.909761 40 H 5.172842 5.056531 3.427960 5.628003 6.493903 41 H 5.621987 5.717848 3.426282 5.354810 7.007439 42 H 4.941574 2.866059 3.708968 6.203298 5.552966 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813258 7.234808 7.034330 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582765 5.550660 6.334042 4.472172 3.733834 47 H 8.292708 8.716210 10.397161 8.668251 6.865998 48 H 7.061324 7.840240 8.701618 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785525 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402775 4.126544 6.926040 4.114572 4.740679 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641221 1.387342 1.386592 24 C 7.942066 7.779575 1.463864 9.288005 9.147659 25 C 4.568018 4.127703 7.415055 5.157361 4.759227 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197251 7.624020 2.482351 9.483592 8.982128 28 C 10.336402 10.121125 3.772413 11.691798 11.500018 29 C 9.524606 8.803604 3.759365 10.793574 10.149482 30 C 10.525342 9.993544 4.270568 11.838790 11.359726 31 C 11.874450 11.218544 5.693868 13.172445 12.572957 32 H 2.772250 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466915 3.700741 5.457659 5.718927 34 H 2.952038 4.198984 4.728569 4.236824 5.201152 35 H 4.536969 3.777135 4.084894 5.553131 4.932385 36 H 3.346398 2.967731 5.334200 4.130021 3.813812 37 H 4.554490 4.598187 4.284649 5.518978 5.551423 38 H 3.973562 2.852632 4.935236 5.020432 4.164761 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308712 4.620112 7.163356 3.951548 5.120585 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449384 4.657377 8.148065 5.914226 5.172647 45 H 9.207036 9.458917 2.733592 10.582814 10.810104 46 H 7.471048 6.707831 2.674929 8.705126 8.044332 47 H 11.248275 11.131468 4.647435 12.615586 12.512065 48 H 9.896470 8.927530 4.628973 11.106122 10.232794 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712653 8.831182 0.000000 24 C 8.029873 2.531729 9.800537 0.000000 25 C 2.088123 7.664368 5.218820 8.242739 0.000000 26 C 8.988238 3.009683 11.079719 1.404624 9.261104 27 C 8.384837 3.777866 9.803629 1.404090 8.289874 28 C 10.114095 4.392372 12.197039 2.426413 10.192605 29 C 9.579985 4.954228 11.045194 2.426793 9.314993 30 C 10.391751 5.209732 12.190231 2.806806 10.224750 31 C 11.665641 6.608605 13.464075 4.230118 11.364244 32 H 4.769457 4.220625 4.865834 5.680617 5.927924 33 H 3.261237 3.777380 6.106301 4.774097 3.893347 34 H 2.649944 4.436696 5.188290 6.039498 4.135365 35 H 6.311417 4.899745 5.687799 4.867306 6.504632 36 H 5.949332 5.809662 4.297976 6.363904 6.447485 37 H 6.865243 4.714025 5.933219 5.295283 7.529928 38 H 3.739665 5.586831 5.062912 5.681613 3.225951 39 H 4.610309 7.203580 3.373268 7.386107 4.186554 40 H 4.582578 8.531010 2.162926 10.015069 5.868505 41 H 5.564422 9.384363 2.145002 9.807242 5.253213 42 H 1.081376 6.874889 4.810033 8.375845 3.149188 43 H 7.546219 1.080706 9.799426 2.937958 8.440870 44 H 3.132702 8.506023 5.764171 8.850073 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473757 46 H 7.867673 4.051525 8.926572 2.148256 7.689525 47 H 10.908483 5.048645 13.172174 3.409699 11.036524 48 H 10.017575 5.899584 11.226760 3.410457 9.563218 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789137 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748036 5.239933 6.896305 6.477632 7.221729 34 H 6.982064 6.636260 8.247131 7.956019 8.687541 35 H 6.245510 4.596862 7.173879 5.788063 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527864 5.374036 7.590671 6.619819 7.638295 38 H 6.928040 5.497775 7.832151 6.594420 7.693485 39 H 8.741818 7.057602 9.649846 8.147380 9.392617 40 H 11.161482 10.312810 12.409513 11.648942 12.641975 41 H 11.164152 9.507909 12.112661 10.597709 11.862423 42 H 9.277616 8.870313 10.478559 10.118856 10.871324 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867546 8.766359 10.700636 9.689723 10.625710 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548187 3.310840 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929102 2.486822 4.912202 4.842162 1.770622 38 H 8.880731 4.030837 2.562618 3.493846 3.465919 39 H 10.551080 4.312860 4.500884 4.652465 3.456083 40 H 14.001037 4.537091 6.138491 4.707494 6.436130 41 H 13.012854 5.811813 6.567229 6.203826 5.484709 42 H 12.189153 4.674314 3.655760 2.544444 6.693071 43 H 6.607495 5.156875 4.585116 5.191552 5.964882 44 H 11.682649 6.870283 4.781460 5.187375 7.118570 45 H 4.579923 6.829619 5.821786 6.888199 6.745122 46 H 4.593559 5.575373 4.870785 6.225577 3.671756 47 H 2.674581 8.946448 7.721376 9.033267 8.215059 48 H 2.673211 8.049194 7.049613 8.558214 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805641 0.000000 39 H 3.121038 4.650279 2.379669 0.000000 40 H 4.943087 6.182244 5.997289 4.953134 0.000000 41 H 4.481427 6.247239 4.716442 2.499066 4.300428 42 H 6.156891 6.977030 4.550172 5.268495 4.182036 43 H 6.855923 5.695875 6.559568 8.255000 9.370538 44 H 7.140488 8.292066 3.747821 4.554816 6.654136 45 H 8.035054 6.819316 7.355206 9.204478 11.168079 46 H 5.409988 4.671053 4.717704 6.090848 9.582368 47 H 9.745503 8.546077 8.813006 10.685998 13.296836 48 H 7.740955 6.969433 6.783098 8.171806 12.015266 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464222 4.165662 9.284385 0.000000 45 H 11.571160 9.171713 2.215138 10.153554 0.000000 46 H 8.520956 8.401665 4.799680 8.142871 4.297929 47 H 13.147461 11.232667 4.669134 11.548959 2.454287 48 H 10.575995 10.632255 6.335563 9.840485 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935647 0.0605516 0.0594128 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 3101.8290338729 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000329 -0.000004124 -0.000001997 2 9 -0.000000135 -0.000002995 -0.000001910 3 9 0.000000298 0.000001927 -0.000002309 4 8 0.000000228 0.000001743 0.000000676 5 7 -0.000000192 -0.000001563 0.000002941 6 7 -0.000000050 -0.000000222 -0.000001175 7 7 -0.000000200 0.000000397 0.000004455 8 7 -0.000000374 -0.000001520 0.000005075 9 7 0.000000161 0.000003326 0.000002307 10 6 0.000000069 0.000000012 -0.000000265 11 6 0.000000058 -0.000000469 -0.000002281 12 6 -0.000000205 -0.000001925 0.000001355 13 6 0.000000101 0.000000522 -0.000000829 14 6 0.000000285 0.000001458 -0.000003744 15 6 0.000000005 -0.000001298 -0.000001933 16 6 -0.000000060 -0.000001019 -0.000001665 17 6 0.000000146 0.000002570 -0.000000646 18 6 -0.000000048 -0.000001529 -0.000001022 19 6 -0.000000023 -0.000000572 -0.000002200 20 6 0.000000314 0.000003075 -0.000000993 21 6 -0.000000412 -0.000002642 0.000003595 22 6 -0.000000264 -0.000003586 -0.000001192 23 6 0.000000201 0.000001497 -0.000001873 24 6 -0.000000064 -0.000000498 -0.000000289 25 6 -0.000000170 -0.000000092 0.000005329 26 6 -0.000000211 -0.000001711 0.000000249 27 6 0.000000157 0.000001718 0.000000078 28 6 -0.000000024 -0.000000717 0.000000907 29 6 0.000000087 0.000002677 0.000000701 30 6 0.000000012 0.000001503 0.000001075 31 6 0.000000260 0.000002433 0.000001648 32 1 -0.000000031 -0.000001699 -0.000003146 33 1 -0.000000265 -0.000001984 0.000001940 34 1 -0.000000296 -0.000003357 0.000000555 35 1 0.000000355 0.000002706 -0.000002968 36 1 0.000000361 0.000002069 -0.000004131 37 1 0.000000302 0.000001059 -0.000005234 38 1 0.000000072 0.000001896 0.000002160 39 1 0.000000305 0.000003783 0.000000109 40 1 -0.000000029 -0.000001805 -0.000002786 41 1 0.000000430 0.000004653 -0.000000788 42 1 -0.000000447 -0.000003985 0.000002669 43 1 -0.000000322 -0.000004902 -0.000001043 44 1 -0.000000190 0.000001208 0.000006734 45 1 -0.000000292 -0.000003412 0.000000017 46 1 0.000000261 0.000002661 -0.000000207 47 1 -0.000000165 -0.000001679 0.000001141 48 1 0.000000335 0.000004414 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006734 RMS 0.000002002 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 0.000000037 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= 2.50D-11 DEPred=-2.09D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00408 0.00556 0.00669 Eigenvalues --- 0.00915 0.01008 0.01369 0.01432 0.01518 Eigenvalues --- 0.01584 0.01801 0.01881 0.02028 0.02041 Eigenvalues --- 0.02095 0.02117 0.02124 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02352 Eigenvalues --- 0.02382 0.02460 0.02825 0.03725 0.03924 Eigenvalues --- 0.04681 0.04878 0.05000 0.05402 0.05627 Eigenvalues --- 0.05669 0.05724 0.05913 0.06845 0.06943 Eigenvalues --- 0.07521 0.07921 0.08388 0.09245 0.12747 Eigenvalues --- 0.14131 0.15074 0.15463 0.15944 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16034 0.16048 0.16110 0.16533 0.17205 Eigenvalues --- 0.17518 0.19096 0.19297 0.20817 0.21894 Eigenvalues --- 0.22458 0.22786 0.23003 0.23541 0.23791 Eigenvalues --- 0.23877 0.24276 0.24748 0.24805 0.24960 Eigenvalues --- 0.25131 0.25369 0.25891 0.26056 0.27005 Eigenvalues --- 0.27493 0.28223 0.29204 0.30522 0.31328 Eigenvalues --- 0.31977 0.32761 0.33195 0.33511 0.34375 Eigenvalues --- 0.34465 0.34510 0.34574 0.34859 0.35287 Eigenvalues --- 0.35347 0.35376 0.35406 0.35535 0.35604 Eigenvalues --- 0.35661 0.35775 0.35876 0.35999 0.36175 Eigenvalues --- 0.36517 0.39818 0.41406 0.41786 0.42117 Eigenvalues --- 0.42365 0.43145 0.44687 0.45181 0.45951 Eigenvalues --- 0.46213 0.46693 0.46778 0.47121 0.47369 Eigenvalues --- 0.47887 0.48435 0.48859 0.49799 0.50816 Eigenvalues --- 0.52122 0.52958 0.54332 0.55411 0.59490 Eigenvalues --- 0.62037 0.63719 1.21985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.39200582D-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= 1.42081741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000539 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 -0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 0.00000 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2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000005 0.000004 NO Predicted change in Energy=-1.384728D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590412 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992725 -1.522744 4 8 0 -0.807697 0.399012 -1.193994 5 7 0 -2.257703 1.996760 0.867594 6 7 0 1.601003 -1.023008 0.195968 7 7 0 -2.031126 2.790965 -0.214340 8 7 0 -3.939227 3.410037 0.846564 9 7 0 8.794854 0.585939 -1.736203 10 6 0 -1.524002 -0.145535 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829411 1.090659 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410557 -0.969975 15 6 0 0.517611 -1.308602 0.858147 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401095 2.371498 1.469981 22 6 0 2.418681 -1.092748 2.364821 23 6 0 -5.660265 -0.796009 -1.189381 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068960 3.618273 -0.171816 26 6 0 5.138435 -0.425225 1.262305 27 6 0 4.132660 -0.416412 -0.933225 28 6 0 6.369842 -0.126807 0.707046 29 6 0 5.359692 -0.118009 -1.501018 30 6 0 6.491487 0.029281 -0.683885 31 6 0 7.756016 0.335142 -1.261147 32 1 0 -1.480525 -1.969673 1.008033 33 1 0 -0.389165 1.150145 1.201207 34 1 0 -1.756460 0.368727 2.023413 35 1 0 -0.120668 -1.965496 -1.733656 36 1 0 -1.752438 -2.573017 -1.398520 37 1 0 -0.343008 -3.381460 -0.694082 38 1 0 -1.068245 1.334966 -1.262876 39 1 0 -2.717910 0.173092 -2.524418 40 1 0 -5.975969 -1.371752 0.871468 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784981 1.870083 2.347813 43 1 0 3.092950 -1.056322 3.208598 44 1 0 -3.189378 4.403930 -0.904513 45 1 0 5.064074 -0.541239 2.339007 46 1 0 3.254683 -0.530756 -1.559478 47 1 0 7.242893 -0.012557 1.340621 48 1 0 5.451957 0.002719 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304224 0.000000 5 N 4.899538 3.420352 6.053571 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123455 4.945674 7 N 5.805216 4.562996 6.340331 2.859709 1.361132 8 N 6.986944 4.558726 5.835080 4.799649 2.196661 9 N 9.349024 12.934203 15.822836 9.619663 11.442430 10 C 3.769697 2.880054 5.669378 1.412327 2.464641 11 C 2.837288 3.123293 6.378136 2.386933 3.823068 12 C 3.502997 2.910341 6.372233 2.406417 1.448892 13 C 4.964907 2.371748 4.139948 2.421681 2.835607 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177253 7.842039 2.980549 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313197 17 C 6.203693 3.617724 3.615031 2.755195 3.619850 18 C 2.542996 6.292044 9.970899 4.342447 5.733422 19 C 6.533628 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143495 4.581416 21 C 5.764911 3.432860 5.731666 4.208703 1.345602 22 C 1.710305 6.015472 10.141505 5.029914 5.801321 23 C 7.481530 3.594866 1.344255 4.997550 4.858819 24 C 3.975477 7.679927 11.131444 5.174368 6.777573 25 C 6.931789 5.059219 6.174953 4.064702 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792604 27 C 4.985272 8.163091 11.110873 5.013985 7.064212 28 C 6.062490 10.025483 13.530545 7.443622 8.886498 29 C 6.297767 9.530181 12.338342 6.196634 8.252714 30 C 6.763562 10.392395 13.503956 7.326322 9.100900 31 C 8.182227 11.784992 14.765756 8.564215 10.371456 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169198 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899099 2.520742 5.199316 36 H 4.846250 3.913246 5.431603 3.125271 5.125761 37 H 3.964937 4.650109 7.072000 3.841590 5.918626 38 H 5.097474 4.559354 6.328690 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017209 41 H 8.320040 5.198050 2.599299 4.766037 5.400587 42 H 5.638767 2.994068 5.760117 4.855169 2.130651 43 H 2.443806 6.819548 11.099639 6.059362 6.590228 44 H 7.884208 6.062073 6.605317 4.668573 3.130950 45 H 4.404762 8.663038 12.625250 6.916926 7.887644 46 H 4.928187 7.581408 10.212788 4.183417 6.531877 47 H 6.755625 10.860830 14.509626 8.450187 9.722265 48 H 7.127438 10.039390 12.483882 6.422475 8.675726 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152580 13.296730 0.000000 10 C 3.259822 2.981957 4.402458 10.472506 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610215 1.545996 13 C 4.680623 3.329022 4.134868 11.886863 1.529506 14 C 2.976565 5.407595 6.876439 10.043153 2.541895 15 C 1.301454 4.944971 6.490693 8.878777 2.539553 16 C 5.549027 4.139649 4.254932 12.994704 2.566496 17 C 5.484120 3.630012 4.466136 12.256974 2.548596 18 C 1.378003 6.117712 7.906857 6.863372 4.428593 19 C 6.873237 5.025772 4.697668 14.281077 3.858724 20 C 6.819302 4.602434 4.890582 13.600097 3.841659 21 C 6.177926 2.211268 1.325443 12.736130 3.512940 22 C 2.318919 6.444849 7.937454 7.764790 4.748047 23 C 7.395724 5.194972 4.979746 14.531320 4.325136 24 C 2.452756 6.938890 8.891448 5.399630 5.567889 25 C 6.594339 1.327911 1.355664 12.344734 4.069098 26 C 3.742706 7.995433 9.863368 4.835587 6.807122 27 C 2.837662 6.985436 9.108497 4.835859 5.723330 28 C 4.879160 8.940839 10.899800 3.515417 7.935566 29 C 4.222148 8.046233 10.219009 3.514426 7.023800 30 C 5.079201 8.971192 11.071205 2.592825 8.038238 31 C 6.469308 10.144704 12.275021 1.169513 9.364056 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113498 2.718841 4.223248 9.658826 2.161911 34 H 4.068051 3.309112 3.924158 11.203220 2.202348 35 H 2.752432 5.346222 7.080627 9.273422 2.816528 36 H 4.023740 5.500204 6.754213 11.015371 2.759895 37 H 3.183342 6.417065 7.837782 10.016326 3.494640 38 H 3.848786 2.036295 4.122887 9.902818 1.933741 39 H 5.242534 3.558284 4.830419 11.547097 2.716357 40 H 7.615013 5.836864 5.197542 15.126458 4.719945 41 H 7.550286 5.199963 5.514557 13.995442 4.713506 42 H 6.481453 3.238620 2.156154 13.288358 3.897817 43 H 3.361987 7.264591 8.659047 7.723975 5.755724 44 H 7.321916 2.102271 2.148572 12.605181 4.910162 45 H 4.100924 8.244090 9.944818 5.638846 7.038072 46 H 2.461414 6.386156 8.548171 5.654356 5.009848 47 H 5.844840 9.812495 11.704616 3.497660 8.886344 48 H 4.854029 8.327348 10.559969 3.495583 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545311 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175414 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591499 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805135 2.441124 4.652937 6.155772 21 C 4.798734 2.532046 3.406175 5.982961 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642764 7.050251 5.295563 3.580073 25 C 5.598264 3.472926 4.018058 6.504942 6.180487 26 C 6.160055 6.688361 8.310192 6.611987 4.721834 27 C 5.227420 6.048118 7.132712 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328036 8.411496 6.556731 5.516242 30 C 7.549566 8.156138 9.488589 7.656464 6.313080 31 C 8.920984 9.494154 10.794075 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852152 1.093733 3.456618 4.186919 2.642986 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222287 2.434096 2.691948 3.769566 3.741942 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172840 5.056532 3.427960 5.628001 6.493901 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708973 6.203303 5.552967 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813264 7.234810 7.034327 45 H 6.337475 6.752516 8.532346 6.954548 4.842739 46 H 4.582764 5.550651 6.334037 4.472175 3.733834 47 H 8.292708 8.716209 10.397161 8.668250 6.865998 48 H 7.061323 7.840231 8.701613 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656946 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402783 4.126546 6.926036 4.114581 4.740683 22 C 6.650013 7.239911 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568027 4.127707 7.415049 5.157371 4.759233 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197247 7.624018 2.482351 9.483589 8.982126 28 C 10.336401 10.121125 3.772413 11.691797 11.500017 29 C 9.524603 8.803601 3.759365 10.793570 10.149479 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218542 5.693868 13.172443 12.572955 32 H 2.772248 3.861891 4.307416 4.004163 4.836099 33 H 4.134311 4.466916 3.700736 5.457660 5.718928 34 H 2.952038 4.198984 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284649 5.518977 5.551426 38 H 3.973564 2.852634 4.935231 5.020435 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681078 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308721 4.620115 7.163354 3.951558 5.120588 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449393 4.657382 8.148058 5.914238 5.172655 45 H 9.207036 9.458919 2.733592 10.582814 10.810106 46 H 7.471044 6.707827 2.674929 8.705122 8.044328 47 H 11.248275 11.131469 4.647436 12.615585 12.512065 48 H 9.896466 8.927526 4.628972 11.106118 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712659 8.831182 0.000000 24 C 8.029867 2.531729 9.800536 0.000000 25 C 2.088124 7.664363 5.218830 8.242730 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261097 27 C 8.384826 3.777865 9.803626 1.404090 8.289859 28 C 10.114090 4.392372 12.197038 2.426413 10.192596 29 C 9.579973 4.954228 11.045191 2.426793 9.314976 30 C 10.391741 5.209731 12.190229 2.806806 10.224736 31 C 11.665630 6.608605 13.464072 4.230118 11.364229 32 H 4.769460 4.220625 4.865834 5.680617 5.927927 33 H 3.261237 3.777376 6.106301 4.774092 3.893347 34 H 2.649944 4.436696 5.188289 6.039496 4.135365 35 H 6.311419 4.899745 5.687800 4.867306 6.504633 36 H 5.949336 5.809662 4.297977 6.363904 6.447489 37 H 6.865246 4.714024 5.933220 5.295284 7.529930 38 H 3.739665 5.586827 5.062914 5.681607 3.225952 39 H 4.610310 7.203581 3.373268 7.386107 4.186555 40 H 4.582589 8.531008 2.162926 10.015067 5.868517 41 H 5.564425 9.384363 2.145002 9.807241 5.253218 42 H 1.081376 6.874887 4.810039 8.375840 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440864 44 H 3.132702 8.506018 5.764182 8.850062 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473755 46 H 7.867660 4.051525 8.926568 2.148256 7.689507 47 H 10.908479 5.048645 13.172174 3.409699 11.036517 48 H 10.017561 5.899584 11.226757 3.410457 9.563198 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239924 6.896302 6.477623 7.221722 34 H 6.982065 6.636256 8.247131 7.956014 8.687538 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285048 8.740068 7.524624 8.674384 37 H 6.527863 5.374040 7.590671 6.619823 7.638296 38 H 6.928036 5.497764 7.832146 6.594409 7.693477 39 H 8.741819 7.057600 9.649846 8.147376 9.392615 40 H 11.161481 10.312807 12.409512 11.648939 12.641972 41 H 11.164152 9.507907 12.112661 10.597706 11.862421 42 H 9.277614 8.870305 10.478555 10.118847 10.871317 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867538 8.766342 10.700626 9.689704 10.625694 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548181 3.310838 0.000000 34 H 10.063631 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912199 4.842162 1.770622 38 H 8.880723 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312862 4.500885 4.652465 3.456086 40 H 14.001034 4.537089 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567230 6.203825 5.484712 42 H 12.189144 4.674318 3.655760 2.544445 6.693074 43 H 6.607494 5.156876 4.585111 5.191552 5.964882 44 H 11.682631 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888202 6.745120 46 H 4.593559 5.575373 4.870773 6.225571 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215058 48 H 2.673211 8.049195 7.049603 8.558208 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121042 4.650283 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716444 2.499066 4.300428 42 H 6.156897 6.977034 4.550174 5.268496 4.182047 43 H 6.855923 5.695875 6.559565 8.255000 9.370537 44 H 7.140492 8.292068 3.747822 4.554817 6.654149 45 H 8.035052 6.819313 7.355205 9.204480 11.168079 46 H 5.409990 4.671060 4.717690 6.090843 9.582364 47 H 9.745502 8.546076 8.813003 10.685999 13.296835 48 H 7.740956 6.969438 6.783084 8.171801 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033644 0.000000 43 H 10.423722 7.524010 0.000000 44 H 5.464229 4.165662 9.284378 0.000000 45 H 11.571161 9.171714 2.215137 10.153551 0.000000 46 H 8.520952 8.401655 4.799680 8.142851 4.297928 47 H 13.147462 11.232665 4.669134 11.548950 2.454288 48 H 10.575991 10.632243 6.335563 9.840462 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935643 0.0605517 0.0594128 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 3101.8289271092 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 1293. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.35D-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 -0.000000338 -0.000004116 -0.000002044 2 9 -0.000000165 -0.000003008 -0.000001890 3 9 0.000000277 0.000001930 -0.000002314 4 8 0.000000023 0.000001899 0.000000726 5 7 -0.000000122 -0.000001477 0.000002858 6 7 -0.000000059 -0.000000306 -0.000001086 7 7 -0.000000318 0.000000102 0.000004297 8 7 -0.000000452 -0.000001561 0.000004968 9 7 0.000000152 0.000003262 0.000002274 10 6 0.000000036 0.000000026 -0.000000224 11 6 0.000000120 -0.000000485 -0.000002258 12 6 -0.000000186 -0.000001855 0.000001284 13 6 0.000000163 0.000000611 -0.000000920 14 6 0.000000282 0.000001458 -0.000003736 15 6 0.000000058 -0.000001329 -0.000001907 16 6 -0.000000029 -0.000000958 -0.000001642 17 6 0.000000205 0.000002579 -0.000000554 18 6 -0.000000115 -0.000001435 -0.000001043 19 6 -0.000000025 -0.000000576 -0.000002201 20 6 0.000000306 0.000003053 -0.000000982 21 6 -0.000000367 -0.000002636 0.000003563 22 6 -0.000000218 -0.000003629 -0.000001171 23 6 0.000000229 0.000001499 -0.000001886 24 6 -0.000000050 -0.000000481 -0.000000291 25 6 -0.000000017 -0.000000017 0.000005592 26 6 -0.000000166 -0.000001701 0.000000187 27 6 0.000000188 0.000001726 0.000000097 28 6 -0.000000074 -0.000000735 0.000000774 29 6 0.000000170 0.000002689 0.000000780 30 6 0.000000057 0.000001450 0.000001026 31 6 0.000000155 0.000002538 0.000001791 32 1 -0.000000014 -0.000001745 -0.000003151 33 1 -0.000000262 -0.000001938 0.000001952 34 1 -0.000000322 -0.000003356 0.000000523 35 1 0.000000336 0.000002703 -0.000002938 36 1 0.000000327 0.000002065 -0.000004145 37 1 0.000000301 0.000001042 -0.000005234 38 1 0.000000078 0.000001880 0.000002147 39 1 0.000000322 0.000003790 0.000000100 40 1 -0.000000030 -0.000001806 -0.000002787 41 1 0.000000430 0.000004657 -0.000000782 42 1 -0.000000490 -0.000004045 0.000002676 43 1 -0.000000337 -0.000004917 -0.000001043 44 1 -0.000000196 0.000001182 0.000006750 45 1 -0.000000279 -0.000003405 0.000000020 46 1 0.000000249 0.000002652 -0.000000215 47 1 -0.000000183 -0.000001680 0.000001133 48 1 0.000000347 0.000004404 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000033 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= -2.09D-11 DEPred=-1.38D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00403 0.00553 0.00663 Eigenvalues --- 0.00914 0.01007 0.01370 0.01431 0.01520 Eigenvalues --- 0.01585 0.01801 0.01882 0.02029 0.02042 Eigenvalues --- 0.02096 0.02117 0.02124 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02234 0.02257 0.02261 0.02271 0.02354 Eigenvalues --- 0.02382 0.02460 0.02826 0.03721 0.03928 Eigenvalues --- 0.04762 0.04925 0.05005 0.05411 0.05629 Eigenvalues --- 0.05669 0.05755 0.05924 0.06850 0.06947 Eigenvalues --- 0.07539 0.07939 0.08391 0.09246 0.12751 Eigenvalues --- 0.14130 0.15077 0.15457 0.15949 0.15999 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16037 0.16048 0.16106 0.16540 0.17208 Eigenvalues --- 0.17517 0.19106 0.19300 0.20807 0.21897 Eigenvalues --- 0.22454 0.22785 0.23036 0.23538 0.23773 Eigenvalues --- 0.23883 0.24271 0.24754 0.24807 0.24961 Eigenvalues --- 0.25127 0.25376 0.25890 0.26059 0.27000 Eigenvalues --- 0.27418 0.28236 0.29226 0.30536 0.31298 Eigenvalues --- 0.31980 0.32736 0.33215 0.33541 0.34381 Eigenvalues --- 0.34463 0.34510 0.34576 0.34863 0.35293 Eigenvalues --- 0.35350 0.35377 0.35408 0.35537 0.35607 Eigenvalues --- 0.35662 0.35780 0.35864 0.35992 0.36184 Eigenvalues --- 0.36506 0.39639 0.41405 0.41815 0.42136 Eigenvalues --- 0.42325 0.43146 0.44609 0.45196 0.45946 Eigenvalues --- 0.46237 0.46693 0.46775 0.47172 0.47367 Eigenvalues --- 0.47879 0.48441 0.48881 0.49797 0.50531 Eigenvalues --- 0.52098 0.52958 0.54313 0.55394 0.59544 Eigenvalues --- 0.62229 0.63650 1.21997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.10388215D-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= 1.42320218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000389 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 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1.25033 0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07481 0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97964 0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 -0.00000 0.00000 0.00000 0.00000 -0.95045 D53 2.17990 -0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 -0.00000 -0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D59 1.02299 -0.00000 0.00000 -0.00000 -0.00000 1.02299 D60 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D61 1.05185 0.00000 0.00000 -0.00000 -0.00000 1.05185 D62 -1.04097 -0.00000 0.00000 -0.00000 -0.00000 -1.04097 D63 1.78004 0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 0.00000 0.00000 -0.00000 -0.00000 -1.35724 D65 -2.32874 0.00000 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3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-9.957725D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762509 -1.455152 2.590412 2 9 0 -3.561807 -1.048578 1.718495 3 9 0 -6.947583 -0.992723 -1.522748 4 8 0 -0.807697 0.399016 -1.193991 5 7 0 -2.257708 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031131 2.790964 -0.214339 8 7 0 -3.939236 3.410031 0.846564 9 7 0 8.794856 0.585933 -1.736206 10 6 0 -1.524002 -0.145533 -0.105396 11 6 0 -0.842104 -1.500610 0.250892 12 6 0 -1.428955 0.829413 1.090661 13 6 0 -2.985892 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969974 15 6 0 0.517613 -1.308601 0.858148 16 6 0 -3.939356 -0.824889 0.434460 17 6 0 -3.439154 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120702 20 6 0 -4.765739 -0.361197 -2.155512 21 6 0 -3.401101 2.371494 1.469982 22 6 0 2.418683 -1.092747 2.364821 23 6 0 -5.660263 -0.796007 -1.189384 24 6 0 3.998798 -0.576508 0.455269 25 6 0 -3.068968 3.618270 -0.171815 26 6 0 5.138437 -0.425223 1.262304 27 6 0 4.132662 -0.416416 -0.933227 28 6 0 6.369844 -0.126806 0.707045 29 6 0 5.359695 -0.118014 -1.501020 30 6 0 6.491488 0.029278 -0.683887 31 6 0 7.756018 0.335139 -1.261149 32 1 0 -1.480523 -1.969671 1.008035 33 1 0 -0.389167 1.150149 1.201210 34 1 0 -1.756462 0.368727 2.023415 35 1 0 -0.120668 -1.965494 -1.733655 36 1 0 -1.752438 -2.573015 -1.398518 37 1 0 -0.343008 -3.381458 -0.694082 38 1 0 -1.068246 1.334970 -1.262873 39 1 0 -2.717906 0.173094 -2.524417 40 1 0 -5.975970 -1.371750 0.871465 41 1 0 -5.105670 -0.184811 -3.169257 42 1 0 -3.784987 1.870076 2.347813 43 1 0 3.092953 -1.056323 3.208598 44 1 0 -3.189387 4.403926 -0.904511 45 1 0 5.064076 -0.541234 2.339006 46 1 0 3.254685 -0.530762 -1.559479 47 1 0 7.242894 -0.012555 1.340619 48 1 0 5.451960 0.002711 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430039 0.000000 3 F 8.750854 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899540 3.420348 6.053567 2.984201 0.000000 6 N 2.573555 5.382690 8.719705 3.123456 4.945677 7 N 5.805218 4.562992 6.340325 2.859708 1.361132 8 N 6.986946 4.558719 5.835069 4.799647 2.196661 9 N 9.349024 12.934206 15.822835 9.619665 11.442437 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502999 2.910340 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835604 14 C 3.988452 4.114840 6.371787 2.818887 5.004362 15 C 1.755617 4.177256 7.842040 2.980549 4.316004 16 C 5.210843 1.356954 3.592807 3.735919 3.313193 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542997 6.292047 9.970899 4.342447 5.733426 19 C 6.533630 2.340345 2.347552 4.869847 4.340396 20 C 7.367635 4.114592 2.357893 4.143494 4.581414 21 C 5.764913 3.432853 5.731660 4.208702 1.345602 22 C 1.710305 6.015476 10.141506 5.029914 5.801324 23 C 7.481532 3.594867 1.344255 4.997549 4.858815 24 C 3.975477 7.679930 11.131444 5.174369 6.777578 25 C 6.931791 5.059213 6.174944 4.064701 2.089932 26 C 4.687576 8.734467 12.415734 6.486081 7.792608 27 C 4.985272 8.163094 11.110873 5.013988 7.064220 28 C 6.062490 10.025486 13.530545 7.443622 8.886504 29 C 6.297767 9.530184 12.338341 6.196636 8.252722 30 C 6.763562 10.392399 13.503956 7.326323 9.100907 31 C 8.182227 11.784995 14.765756 8.564216 10.371463 32 H 2.792819 2.384304 6.103117 3.303376 4.044293 33 H 3.169201 3.894564 7.417861 2.544869 2.078338 34 H 3.161207 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899096 2.520744 5.199316 36 H 4.846250 3.913245 5.431601 3.125273 5.125758 37 H 3.964937 4.650110 7.071999 3.841592 5.918626 38 H 5.097474 4.559353 6.328688 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338797 3.878567 40 H 6.954770 2.578775 2.611504 5.840614 5.017204 41 H 8.320041 5.198050 2.599299 4.766036 5.400584 42 H 5.638769 2.994060 5.760111 4.855168 2.130651 43 H 2.443806 6.819552 11.099642 6.059362 6.590233 44 H 7.884210 6.062067 6.605306 4.668571 3.130949 45 H 4.404762 8.663041 12.625250 6.916925 7.887646 46 H 4.928188 7.581412 10.212788 4.183421 6.531885 47 H 6.755624 10.860833 14.509626 8.450186 9.722269 48 H 7.127438 10.039394 12.483882 6.422478 8.675735 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125262 2.269277 0.000000 9 N 7.620596 11.152589 13.296741 0.000000 10 C 3.259823 2.981956 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662320 2.431733 3.608419 10.610220 1.545996 13 C 4.680623 3.329018 4.134863 11.886864 1.529506 14 C 2.976565 5.407594 6.876436 10.043152 2.541895 15 C 1.301454 4.944973 6.490695 8.878777 2.539554 16 C 5.549028 4.139644 4.254924 12.994705 2.566496 17 C 5.484119 3.630007 4.466131 12.256973 2.548595 18 C 1.378003 6.117716 7.906862 6.863372 4.428594 19 C 6.873238 5.025766 4.697658 14.281078 3.858724 20 C 6.819301 4.602428 4.890575 13.600096 3.841659 21 C 6.177928 2.211268 1.325443 12.736139 3.512939 22 C 2.318919 6.444853 7.937459 7.764790 4.748048 23 C 7.395723 5.194966 4.979736 14.531319 4.325136 24 C 2.452756 6.938896 8.891455 5.399630 5.567890 25 C 6.594343 1.327911 1.355664 12.344744 4.069096 26 C 3.742706 7.995438 9.863374 4.835587 6.807122 27 C 2.837662 6.985445 9.108506 4.835859 5.723332 28 C 4.879160 8.940845 10.899807 3.515417 7.935566 29 C 4.222148 8.046242 10.219019 3.514426 7.023802 30 C 5.079201 8.971200 11.071214 2.592825 8.038240 31 C 6.469308 10.144712 12.275031 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113503 2.718841 4.223248 9.658832 2.161911 34 H 4.068054 3.309111 3.924158 11.203224 2.202348 35 H 2.752432 5.346221 7.080625 9.273422 2.816528 36 H 4.023740 5.500202 6.754207 11.015371 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494640 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242532 3.558281 4.830416 11.547095 2.716357 40 H 7.615015 5.836857 5.197532 15.126459 4.719945 41 H 7.550284 5.199958 5.514551 13.995439 4.713505 42 H 6.481455 3.238620 2.156154 13.288366 3.897815 43 H 3.361987 7.264595 8.659053 7.723975 5.755724 44 H 7.321920 2.102271 2.148572 12.605193 4.910160 45 H 4.100924 8.244093 9.944822 5.638846 7.038071 46 H 2.461414 6.386166 8.548180 5.654355 5.009851 47 H 5.844840 9.812500 11.704623 3.497660 8.886344 48 H 4.854030 8.327359 10.559980 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897545 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077243 1.395180 3.820193 4.503116 17 C 3.562041 3.647515 1.396629 3.591497 4.895508 18 C 3.667899 4.466164 5.897015 4.266680 2.218653 19 C 4.455928 4.380337 2.452271 4.840896 5.842573 20 C 4.741725 4.805134 2.441124 4.652935 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410522 22 C 3.907401 4.485811 6.150567 4.791941 2.435309 23 C 5.077944 5.073909 2.795700 5.163878 6.528498 24 C 4.932552 5.642768 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018053 6.504940 6.180489 26 C 6.160055 6.688363 8.310192 6.611987 4.721834 27 C 5.227420 6.048123 7.132713 5.283741 4.132021 28 C 7.355787 7.866561 9.434952 7.672369 5.972276 29 C 6.591136 7.328041 8.411497 6.556730 5.516242 30 C 7.549566 8.156142 9.488589 7.656464 6.313080 31 C 8.920984 9.494159 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186921 2.642989 34 H 2.733552 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501603 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700641 3.999643 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769568 3.741943 39 H 3.744631 3.893705 2.131753 3.595023 4.909760 40 H 5.172842 5.056531 3.427960 5.628001 6.493903 41 H 5.621987 5.717848 3.426282 5.354810 7.007439 42 H 4.941575 2.866059 3.708969 6.203299 5.552968 43 H 4.942680 5.337537 7.144472 5.843039 3.495803 44 H 6.458192 4.456117 4.813259 7.234807 7.034329 45 H 6.337474 6.752517 8.532345 6.954549 4.842739 46 H 4.582765 5.550658 6.334039 4.472174 3.733834 47 H 8.292708 8.716212 10.397161 8.668250 6.865998 48 H 7.061324 7.840237 8.701614 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402777 4.126543 6.926041 4.114574 4.740679 22 C 6.650015 7.239911 1.376707 8.011429 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942066 7.779573 1.463864 9.288005 9.147657 25 C 4.568020 4.127702 7.415054 5.157363 4.759227 26 C 9.124219 9.107220 2.503324 10.490438 10.477512 27 C 8.197249 7.624017 2.482351 9.483590 8.982125 28 C 10.336402 10.121124 3.772413 11.691798 11.500016 29 C 9.524605 8.803601 3.759365 10.793571 10.149478 30 C 10.525341 9.993541 4.270568 11.838789 11.359723 31 C 11.874448 11.218541 5.693868 13.172444 12.572954 32 H 2.772250 3.861891 4.307416 4.004165 4.836099 33 H 4.134310 4.466915 3.700741 5.457659 5.718927 34 H 2.952038 4.198984 4.728571 4.236823 5.201151 35 H 4.536968 3.777134 4.084894 5.553129 4.932384 36 H 3.346395 2.967732 5.334200 4.130019 3.813812 37 H 4.554489 4.598187 4.284649 5.518977 5.551424 38 H 3.973563 2.852632 4.935233 5.020433 4.164761 39 H 3.353038 1.084757 6.559289 3.870464 2.148296 40 H 2.153561 3.868440 8.681081 1.082752 3.412985 41 H 3.841454 2.165378 8.883542 3.402294 1.083672 42 H 3.308714 4.620112 7.163358 3.951550 5.120584 43 H 7.563251 8.271766 2.221501 8.916545 9.540226 44 H 5.449386 4.657376 8.148063 5.914229 5.172647 45 H 9.207037 9.458917 2.733592 10.582816 10.810104 46 H 7.471046 6.707827 2.674929 8.705124 8.044328 47 H 11.248276 11.131467 4.647436 12.615587 12.512064 48 H 9.896468 8.927525 4.628972 11.106119 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831661 0.000000 23 C 4.712653 8.831183 0.000000 24 C 8.029872 2.531729 9.800536 0.000000 25 C 2.088124 7.664367 5.218821 8.242736 0.000000 26 C 8.988240 3.009683 11.079718 1.404624 9.261102 27 C 8.384834 3.777866 9.803626 1.404090 8.289868 28 C 10.114096 4.392372 12.197038 2.426413 10.192603 29 C 9.579981 4.954228 11.045191 2.426793 9.314986 30 C 10.391749 5.209731 12.190229 2.806806 10.224745 31 C 11.665638 6.608605 13.464072 4.230118 11.364239 32 H 4.769458 4.220625 4.865836 5.680617 5.927924 33 H 3.261237 3.777380 6.106301 4.774097 3.893347 34 H 2.649944 4.436699 5.188289 6.039500 4.135365 35 H 6.311417 4.899745 5.687797 4.867306 6.504632 36 H 5.949332 5.809662 4.297975 6.363904 6.447485 37 H 6.865243 4.714024 5.933219 5.295284 7.529928 38 H 3.739664 5.586828 5.062912 5.681609 3.225951 39 H 4.610308 7.203580 3.373268 7.386104 4.186552 40 H 4.582581 8.531012 2.162926 10.015069 5.868508 41 H 5.564421 9.384363 2.145002 9.807239 5.253212 42 H 1.081376 6.874892 4.810033 8.375846 3.149188 43 H 7.546221 1.080706 9.799428 2.937958 8.440869 44 H 3.132702 8.506022 5.764172 8.850069 1.081018 45 H 8.994354 2.702394 11.292735 2.164377 9.473758 46 H 7.867669 4.051525 8.926568 2.148256 7.689517 47 H 10.908485 5.048645 13.172174 3.409699 11.036523 48 H 10.017570 5.899584 11.226756 3.410457 9.563209 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748037 5.239932 6.896306 6.477630 7.221729 34 H 6.982068 6.636261 8.247134 7.956019 8.687542 35 H 6.245509 4.596863 7.173879 5.788063 6.985824 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374038 7.590671 6.619821 7.638296 38 H 6.928037 5.497769 7.832148 6.594414 7.693480 39 H 8.741816 7.057598 9.649844 8.147375 9.392613 40 H 11.161483 10.312808 12.409514 11.648941 12.641974 41 H 11.164150 9.507905 12.112658 10.597704 11.862419 42 H 9.277619 8.870312 10.478561 10.118854 10.871324 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867544 8.766352 10.700633 9.689715 10.625704 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548187 3.310839 0.000000 34 H 10.063636 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288677 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512592 1.773153 37 H 8.929103 2.486823 4.912202 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465920 39 H 10.551076 4.312862 4.500884 4.652465 3.456083 40 H 14.001036 4.537092 6.138491 4.707494 6.436127 41 H 13.012849 5.811814 6.567229 6.203825 5.484709 42 H 12.189152 4.674315 3.655760 2.544445 6.693071 43 H 6.607494 5.156876 4.585116 5.191555 5.964882 44 H 11.682642 6.870283 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821788 6.888204 6.745121 46 H 4.593559 5.575373 4.870783 6.225577 3.671757 47 H 2.674581 8.946448 7.721377 9.033271 8.215058 48 H 2.673211 8.049195 7.049611 8.558214 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943084 6.182243 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156891 6.977031 4.550172 5.268494 4.182039 43 H 6.855923 5.695875 6.559566 8.254999 9.370541 44 H 7.140488 8.292066 3.747820 4.554814 6.654139 45 H 8.035053 6.819314 7.355205 9.204477 11.168081 46 H 5.409989 4.671057 4.717697 6.090843 9.582366 47 H 9.745503 8.546076 8.813004 10.685996 13.296837 48 H 7.740956 6.969436 6.783091 8.171800 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524016 0.000000 44 H 5.464221 4.165662 9.284384 0.000000 45 H 11.571159 9.171717 2.215137 10.153554 0.000000 46 H 8.520951 8.401662 4.799680 8.142862 4.297928 47 H 13.147459 11.232671 4.669134 11.548957 2.454288 48 H 10.575989 10.632252 6.335563 9.840475 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290308031 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1525 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2609 2176. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000196 -0.000004073 -0.000002000 2 9 -0.000000169 -0.000002979 -0.000001978 3 9 0.000000251 0.000001924 -0.000002327 4 8 0.000000196 0.000001719 0.000000671 5 7 -0.000000279 -0.000001606 0.000003133 6 7 0.000000119 -0.000000186 -0.000001306 7 7 -0.000000141 0.000000270 0.000004410 8 7 -0.000000273 -0.000001641 0.000005085 9 7 0.000000180 0.000003317 0.000002297 10 6 0.000000006 0.000000033 -0.000000271 11 6 -0.000000004 -0.000000476 -0.000002367 12 6 -0.000000226 -0.000001882 0.000001336 13 6 0.000000039 0.000000490 -0.000000780 14 6 0.000000266 0.000001452 -0.000003751 15 6 -0.000000097 -0.000001369 -0.000001792 16 6 -0.000000020 -0.000000997 -0.000001700 17 6 0.000000233 0.000002568 -0.000000549 18 6 -0.000000073 -0.000001531 -0.000000776 19 6 0.000000073 -0.000000565 -0.000002147 20 6 0.000000311 0.000003086 -0.000001046 21 6 -0.000000384 -0.000002568 0.000003457 22 6 -0.000000272 -0.000003607 -0.000001256 23 6 0.000000182 0.000001475 -0.000001817 24 6 -0.000000035 -0.000000496 -0.000000163 25 6 -0.000000332 0.000000061 0.000005405 26 6 -0.000000168 -0.000001698 0.000000207 27 6 0.000000107 0.000001707 0.000000084 28 6 -0.000000106 -0.000000738 0.000000940 29 6 0.000000150 0.000002696 0.000000619 30 6 0.000000036 0.000001490 0.000001139 31 6 0.000000261 0.000002459 0.000001651 32 1 -0.000000022 -0.000001706 -0.000003140 33 1 -0.000000225 -0.000001977 0.000001948 34 1 -0.000000297 -0.000003347 0.000000530 35 1 0.000000363 0.000002716 -0.000002971 36 1 0.000000358 0.000002072 -0.000004126 37 1 0.000000311 0.000001045 -0.000005224 38 1 0.000000061 0.000001915 0.000002157 39 1 0.000000320 0.000003794 0.000000085 40 1 -0.000000033 -0.000001804 -0.000002794 41 1 0.000000421 0.000004657 -0.000000810 42 1 -0.000000409 -0.000003970 0.000002606 43 1 -0.000000408 -0.000004913 -0.000001133 44 1 -0.000000176 0.000001199 0.000006731 45 1 -0.000000282 -0.000003406 -0.000000031 46 1 0.000000224 0.000002655 -0.000000242 47 1 -0.000000180 -0.000001681 0.000001119 48 1 0.000000342 0.000004415 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00406 0.00554 0.00668 Eigenvalues --- 0.00914 0.01006 0.01368 0.01430 0.01516 Eigenvalues --- 0.01586 0.01801 0.01882 0.02028 0.02042 Eigenvalues --- 0.02095 0.02117 0.02124 0.02138 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02227 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02349 Eigenvalues --- 0.02383 0.02461 0.02822 0.03730 0.03936 Eigenvalues --- 0.04730 0.04890 0.05001 0.05410 0.05628 Eigenvalues --- 0.05670 0.05775 0.05937 0.06853 0.06943 Eigenvalues --- 0.07542 0.07944 0.08391 0.09245 0.12740 Eigenvalues --- 0.14116 0.15082 0.15454 0.15945 0.15998 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16035 0.16048 0.16105 0.16561 0.17212 Eigenvalues --- 0.17531 0.19109 0.19294 0.20806 0.21894 Eigenvalues --- 0.22457 0.22778 0.22999 0.23549 0.23790 Eigenvalues --- 0.23884 0.24274 0.24757 0.24809 0.24962 Eigenvalues --- 0.25139 0.25389 0.25886 0.26058 0.27019 Eigenvalues --- 0.27498 0.28252 0.29243 0.30542 0.31398 Eigenvalues --- 0.31949 0.32712 0.33218 0.33602 0.34380 Eigenvalues --- 0.34461 0.34509 0.34577 0.34866 0.35286 Eigenvalues --- 0.35355 0.35376 0.35406 0.35538 0.35611 Eigenvalues --- 0.35662 0.35781 0.35859 0.35993 0.36175 Eigenvalues --- 0.36512 0.39842 0.41397 0.41729 0.42161 Eigenvalues --- 0.42362 0.43170 0.44659 0.45204 0.45971 Eigenvalues --- 0.46245 0.46698 0.46783 0.47150 0.47372 Eigenvalues --- 0.47880 0.48469 0.48904 0.49830 0.50618 Eigenvalues --- 0.52126 0.52966 0.54330 0.55395 0.59538 Eigenvalues --- 0.62119 0.63753 1.21983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.18638153D-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= 1.42116854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000369 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 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2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 -0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 -0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01582 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 0.00000 0.00000 -0.00000 -0.00000 1.04841 D12 3.10301 -0.00000 0.00000 -0.00000 -0.00000 3.10301 D13 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 D14 -2.28157 0.00000 0.00000 0.00000 0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 0.00000 0.00000 -0.22697 D16 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D17 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D18 -2.99087 -0.00000 0.00000 -0.00000 -0.00000 -2.99087 D19 0.16094 0.00000 0.00000 0.00000 0.00000 0.16094 D20 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D21 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D24 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D25 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13418 0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20402 0.00000 0.00000 0.00000 0.00000 1.20402 D36 1.14487 0.00000 0.00000 0.00000 0.00000 1.14487 D37 -2.96860 0.00000 0.00000 0.00000 0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 0.00000 0.00000 -0.00000 -0.00000 1.28089 D40 -0.80574 0.00000 0.00000 -0.00000 -0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 -0.00000 -0.00000 -2.90742 D42 -2.96397 -0.00000 0.00000 -0.00000 -0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 -0.00000 -0.00000 1.23258 D44 -0.86910 0.00000 0.00000 -0.00000 -0.00000 -0.86910 D45 -0.84454 -0.00000 0.00000 -0.00000 -0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 -0.00000 -0.00000 -2.93117 D47 1.25033 -0.00000 0.00000 -0.00000 -0.00000 1.25033 D48 -3.05553 -0.00000 0.00000 -0.00000 -0.00000 -3.05553 D49 0.07482 -0.00000 0.00000 -0.00000 -0.00000 0.07481 D50 1.17321 -0.00000 0.00000 -0.00000 -0.00000 1.17321 D51 -1.97963 -0.00000 0.00000 -0.00000 -0.00000 -1.97964 D52 -0.95045 0.00000 0.00000 -0.00000 -0.00000 -0.95045 D53 2.17990 0.00000 0.00000 -0.00000 -0.00000 2.17990 D54 1.11691 -0.00000 0.00000 -0.00000 -0.00000 1.11691 D55 -0.98186 -0.00000 0.00000 -0.00000 -0.00000 -0.98186 D56 -3.07468 -0.00000 0.00000 -0.00000 -0.00000 -3.07468 D57 -1.06861 0.00000 0.00000 0.00000 0.00000 -1.06861 D58 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D59 1.02299 0.00000 0.00000 0.00000 0.00000 1.02299 D60 -3.13257 -0.00000 0.00000 0.00000 0.00000 -3.13257 D61 1.05185 -0.00000 0.00000 -0.00000 -0.00000 1.05185 D62 -1.04097 -0.00000 0.00000 0.00000 0.00000 -1.04097 D63 1.78004 -0.00000 0.00000 0.00000 0.00000 1.78004 D64 -1.35724 -0.00000 0.00000 0.00000 0.00000 -1.35724 D65 -2.32874 -0.00000 0.00000 0.00000 0.00000 -2.32874 D66 0.81716 0.00000 0.00000 0.00000 0.00000 0.81716 D67 -0.24802 0.00000 0.00000 0.00000 0.00000 -0.24802 D68 2.89788 0.00000 0.00000 0.00000 0.00000 2.89788 D69 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 0.00000 0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13125 D72 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13048 0.00000 0.00000 -0.00000 -0.00000 -3.13048 D74 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D75 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D76 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D84 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 0.00000 0.00000 3.13319 D90 -0.00881 -0.00000 0.00000 0.00000 0.00000 -0.00881 D91 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01302 D92 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-7.383781D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522744 4 8 0 -0.807697 0.399012 -1.193995 5 7 0 -2.257703 1.996759 0.867593 6 7 0 1.601003 -1.023008 0.195968 7 7 0 -2.031126 2.790965 -0.214340 8 7 0 -3.939227 3.410037 0.846563 9 7 0 8.794854 0.585939 -1.736203 10 6 0 -1.524002 -0.145535 -0.105398 11 6 0 -0.842105 -1.500613 0.250891 12 6 0 -1.428953 0.829411 1.090659 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410557 -0.969976 15 6 0 0.517611 -1.308603 0.858147 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120705 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401095 2.371498 1.469981 22 6 0 2.418681 -1.092748 2.364821 23 6 0 -5.660265 -0.796008 -1.189381 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068960 3.618273 -0.171816 26 6 0 5.138435 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933225 28 6 0 6.369842 -0.126806 0.707047 29 6 0 5.359693 -0.118010 -1.501018 30 6 0 6.491487 0.029281 -0.683885 31 6 0 7.756017 0.335143 -1.261147 32 1 0 -1.480525 -1.969673 1.008033 33 1 0 -0.389165 1.150145 1.201207 34 1 0 -1.756460 0.368727 2.023413 35 1 0 -0.120668 -1.965496 -1.733656 36 1 0 -1.752438 -2.573017 -1.398520 37 1 0 -0.343008 -3.381460 -0.694083 38 1 0 -1.068245 1.334966 -1.262876 39 1 0 -2.717909 0.173092 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784981 1.870082 2.347812 43 1 0 3.092950 -1.056323 3.208598 44 1 0 -3.189378 4.403929 -0.904513 45 1 0 5.064074 -0.541238 2.339007 46 1 0 3.254683 -0.530758 -1.559478 47 1 0 7.242892 -0.012555 1.340621 48 1 0 5.451958 0.002717 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420352 6.053570 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123455 4.945674 7 N 5.805216 4.562996 6.340331 2.859709 1.361132 8 N 6.986944 4.558725 5.835078 4.799649 2.196661 9 N 9.349024 12.934203 15.822836 9.619664 11.442430 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123293 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372233 2.406417 1.448892 13 C 4.964907 2.371748 4.139948 2.421681 2.835607 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292044 9.970899 4.342447 5.733422 19 C 6.533628 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143495 4.581416 21 C 5.764912 3.432858 5.731665 4.208703 1.345602 22 C 1.710305 6.015472 10.141505 5.029914 5.801321 23 C 7.481530 3.594866 1.344255 4.997550 4.858818 24 C 3.975477 7.679927 11.131444 5.174368 6.777573 25 C 6.931789 5.059218 6.174952 4.064702 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792603 27 C 4.985272 8.163091 11.110874 5.013986 7.064212 28 C 6.062490 10.025483 13.530545 7.443622 8.886498 29 C 6.297767 9.530181 12.338342 6.196634 8.252714 30 C 6.763562 10.392396 13.503956 7.326322 9.100900 31 C 8.182227 11.784992 14.765757 8.564215 10.371455 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520742 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125761 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559354 6.328690 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017208 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638767 2.994066 5.760115 4.855169 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590228 44 H 7.884209 6.062073 6.605316 4.668572 3.130950 45 H 4.404762 8.663038 12.625249 6.916926 7.887643 46 H 4.928187 7.581409 10.212788 4.183418 6.531878 47 H 6.755625 10.860830 14.509626 8.450187 9.722264 48 H 7.127438 10.039391 12.483883 6.422475 8.675727 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152580 13.296731 0.000000 10 C 3.259822 2.981958 4.402457 10.472506 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610215 1.545996 13 C 4.680623 3.329022 4.134867 11.886863 1.529506 14 C 2.976565 5.407596 6.876439 10.043153 2.541895 15 C 1.301454 4.944971 6.490694 8.878777 2.539554 16 C 5.549027 4.139649 4.254931 12.994704 2.566496 17 C 5.484120 3.630012 4.466135 12.256974 2.548596 18 C 1.378003 6.117712 7.906857 6.863372 4.428593 19 C 6.873237 5.025772 4.697666 14.281078 3.858724 20 C 6.819302 4.602433 4.890580 13.600098 3.841659 21 C 6.177925 2.211268 1.325443 12.736130 3.512940 22 C 2.318919 6.444849 7.937455 7.764791 4.748047 23 C 7.395724 5.194971 4.979744 14.531320 4.325136 24 C 2.452756 6.938890 8.891449 5.399630 5.567889 25 C 6.594339 1.327911 1.355664 12.344734 4.069098 26 C 3.742705 7.995433 9.863367 4.835587 6.807122 27 C 2.837662 6.985437 9.108498 4.835859 5.723330 28 C 4.879160 8.940839 10.899800 3.515417 7.935565 29 C 4.222148 8.046233 10.219010 3.514426 7.023800 30 C 5.079201 8.971192 11.071205 2.592825 8.038238 31 C 6.469308 10.144704 12.275021 1.169513 9.364057 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113498 2.718841 4.223248 9.658825 2.161911 34 H 4.068051 3.309112 3.924158 11.203220 2.202348 35 H 2.752433 5.346222 7.080627 9.273423 2.816528 36 H 4.023741 5.500204 6.754212 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016327 3.494640 38 H 3.848786 2.036295 4.122886 9.902818 1.933741 39 H 5.242534 3.558284 4.830418 11.547097 2.716357 40 H 7.615014 5.836863 5.197541 15.126458 4.719945 41 H 7.550286 5.199963 5.514556 13.995442 4.713506 42 H 6.481453 3.238620 2.156154 13.288358 3.897817 43 H 3.361987 7.264591 8.659047 7.723975 5.755724 44 H 7.321916 2.102271 2.148572 12.605181 4.910161 45 H 4.100924 8.244090 9.944817 5.638846 7.038071 46 H 2.461414 6.386158 8.548172 5.654356 5.009848 47 H 5.844840 9.812494 11.704616 3.497660 8.886343 48 H 4.854029 8.327349 10.559970 3.495583 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532046 3.406174 5.982961 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642764 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018058 6.504942 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048118 7.132713 5.283742 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328036 8.411496 6.556731 5.516242 30 C 7.549566 8.156138 9.488589 7.656464 6.313080 31 C 8.920984 9.494154 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852152 1.093733 3.456618 4.186919 2.642986 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222287 2.434096 2.691948 3.769566 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056532 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813264 7.234810 7.034328 45 H 6.337475 6.752515 8.532345 6.954549 4.842739 46 H 4.582764 5.550652 6.334037 4.472175 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061323 7.840231 8.701613 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402782 4.126545 6.926036 4.114580 4.740682 22 C 6.650013 7.239911 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568026 4.127706 7.415049 5.157370 4.759233 26 C 9.124217 9.107222 2.503324 10.490436 10.477513 27 C 8.197247 7.624018 2.482351 9.483590 8.982126 28 C 10.336401 10.121125 3.772413 11.691797 11.500017 29 C 9.524603 8.803601 3.759365 10.793571 10.149479 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218542 5.693868 13.172443 12.572955 32 H 2.772249 3.861891 4.307416 4.004163 4.836098 33 H 4.134311 4.466916 3.700736 5.457660 5.718928 34 H 2.952038 4.198983 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681078 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308719 4.620113 7.163354 3.951556 5.120587 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449392 4.657381 8.148058 5.914237 5.172654 45 H 9.207036 9.458918 2.733592 10.582814 10.810105 46 H 7.471044 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896466 8.927526 4.628972 11.106118 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712658 8.831182 0.000000 24 C 8.029867 2.531729 9.800536 0.000000 25 C 2.088124 7.664363 5.218829 8.242730 0.000000 26 C 8.988234 3.009683 11.079718 1.404624 9.261096 27 C 8.384827 3.777865 9.803626 1.404090 8.289860 28 C 10.114089 4.392372 12.197038 2.426413 10.192596 29 C 9.579973 4.954228 11.045192 2.426793 9.314976 30 C 10.391741 5.209731 12.190229 2.806806 10.224736 31 C 11.665631 6.608605 13.464073 4.230118 11.364229 32 H 4.769460 4.220625 4.865834 5.680617 5.927927 33 H 3.261237 3.777376 6.106301 4.774091 3.893347 34 H 2.649944 4.436696 5.188289 6.039496 4.135365 35 H 6.311419 4.899745 5.687800 4.867307 6.504633 36 H 5.949336 5.809662 4.297977 6.363905 6.447488 37 H 6.865245 4.714024 5.933220 5.295285 7.529930 38 H 3.739665 5.586828 5.062914 5.681607 3.225952 39 H 4.610309 7.203581 3.373268 7.386107 4.186555 40 H 4.582587 8.531008 2.162926 10.015067 5.868516 41 H 5.564424 9.384363 2.145002 9.807241 5.253217 42 H 1.081376 6.874888 4.810037 8.375840 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440865 44 H 3.132702 8.506018 5.764181 8.850063 1.081018 45 H 8.994349 2.702394 11.292735 2.164377 9.473754 46 H 7.867661 4.051525 8.926569 2.148256 7.689508 47 H 10.908479 5.048645 13.172174 3.409699 11.036516 48 H 10.017561 5.899584 11.226757 3.410457 9.563199 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239924 6.896301 6.477623 7.221722 34 H 6.982064 6.636256 8.247131 7.956014 8.687538 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374040 7.590672 6.619823 7.638297 38 H 6.928036 5.497765 7.832146 6.594409 7.693477 39 H 8.741819 7.057600 9.649846 8.147377 9.392615 40 H 11.161481 10.312807 12.409512 11.648939 12.641973 41 H 11.164152 9.507907 12.112661 10.597706 11.862421 42 H 9.277613 8.870305 10.478555 10.118847 10.871317 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867537 8.766343 10.700625 9.689704 10.625694 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548180 3.310838 0.000000 34 H 10.063631 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512594 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880723 4.030837 2.562619 3.493846 3.465918 39 H 10.551078 4.312862 4.500885 4.652464 3.456085 40 H 14.001034 4.537090 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567230 6.203825 5.484712 42 H 12.189145 4.674317 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585112 5.191552 5.964882 44 H 11.682632 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821785 6.888202 6.745121 46 H 4.593559 5.575373 4.870774 6.225571 3.671759 47 H 2.674581 8.946448 7.721373 9.033268 8.215058 48 H 2.673211 8.049195 7.049603 8.558209 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247241 4.716443 2.499066 4.300428 42 H 6.156896 6.977034 4.550173 5.268495 4.182045 43 H 6.855923 5.695875 6.559565 8.255000 9.370537 44 H 7.140492 8.292068 3.747822 4.554817 6.654147 45 H 8.035053 6.819314 7.355205 9.204479 11.168079 46 H 5.409990 4.671060 4.717691 6.090844 9.582365 47 H 9.745503 8.546077 8.813003 10.685998 13.296835 48 H 7.740957 6.969438 6.783086 8.171801 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464228 4.165662 9.284379 0.000000 45 H 11.571161 9.171713 2.215137 10.153550 0.000000 46 H 8.520953 8.401656 4.799680 8.142853 4.297928 47 H 13.147462 11.232664 4.669134 11.548949 2.454288 48 H 10.575992 10.632244 6.335563 9.840463 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935643 0.0605517 0.0594128 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 3101.8289360634 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1270 576. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000250 -0.000004095 -0.000002057 2 9 -0.000000179 -0.000002995 -0.000001972 3 9 0.000000244 0.000001926 -0.000002330 4 8 0.000000081 0.000001891 0.000000714 5 7 -0.000000300 -0.000001531 0.000003038 6 7 0.000000027 -0.000000264 -0.000001243 7 7 -0.000000147 0.000000090 0.000004233 8 7 -0.000000360 -0.000001700 0.000005057 9 7 0.000000179 0.000003275 0.000002269 10 6 -0.000000009 0.000000027 -0.000000236 11 6 0.000000067 -0.000000492 -0.000002315 12 6 -0.000000197 -0.000001831 0.000001266 13 6 0.000000084 0.000000570 -0.000000852 14 6 0.000000281 0.000001457 -0.000003742 15 6 -0.000000050 -0.000001357 -0.000001785 16 6 0.000000002 -0.000000957 -0.000001629 17 6 0.000000271 0.000002581 -0.000000505 18 6 -0.000000090 -0.000001462 -0.000000844 19 6 0.000000043 -0.000000568 -0.000002172 20 6 0.000000288 0.000003065 -0.000001041 21 6 -0.000000342 -0.000002568 0.000003478 22 6 -0.000000273 -0.000003632 -0.000001238 23 6 0.000000217 0.000001484 -0.000001836 24 6 -0.000000019 -0.000000489 -0.000000204 25 6 -0.000000179 0.000000071 0.000005576 26 6 -0.000000122 -0.000001685 0.000000156 27 6 0.000000154 0.000001722 0.000000053 28 6 -0.000000118 -0.000000737 0.000000753 29 6 0.000000256 0.000002705 0.000000755 30 6 0.000000104 0.000001463 0.000001076 31 6 0.000000064 0.000002501 0.000001810 32 1 -0.000000010 -0.000001746 -0.000003132 33 1 -0.000000251 -0.000001945 0.000001947 34 1 -0.000000310 -0.000003362 0.000000523 35 1 0.000000343 0.000002707 -0.000002943 36 1 0.000000339 0.000002071 -0.000004137 37 1 0.000000303 0.000001043 -0.000005227 38 1 0.000000082 0.000001897 0.000002143 39 1 0.000000315 0.000003790 0.000000087 40 1 -0.000000036 -0.000001805 -0.000002796 41 1 0.000000424 0.000004658 -0.000000794 42 1 -0.000000462 -0.000004013 0.000002635 43 1 -0.000000362 -0.000004915 -0.000001081 44 1 -0.000000177 0.000001192 0.000006726 45 1 -0.000000288 -0.000003407 0.000000005 46 1 0.000000230 0.000002653 -0.000000230 47 1 -0.000000195 -0.000001682 0.000001121 48 1 0.000000330 0.000004404 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006726 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 9.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00401 0.00555 0.00664 Eigenvalues --- 0.00913 0.01006 0.01371 0.01429 0.01519 Eigenvalues --- 0.01587 0.01802 0.01882 0.02029 0.02042 Eigenvalues --- 0.02096 0.02117 0.02124 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02349 Eigenvalues --- 0.02383 0.02461 0.02826 0.03734 0.03937 Eigenvalues --- 0.04777 0.04928 0.05002 0.05417 0.05628 Eigenvalues --- 0.05670 0.05799 0.05954 0.06854 0.06948 Eigenvalues --- 0.07553 0.07953 0.08396 0.09246 0.12747 Eigenvalues --- 0.14113 0.15091 0.15454 0.15944 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16034 0.16049 0.16102 0.16556 0.17213 Eigenvalues --- 0.17526 0.19115 0.19284 0.20790 0.21892 Eigenvalues --- 0.22457 0.22781 0.23022 0.23549 0.23784 Eigenvalues --- 0.23884 0.24275 0.24754 0.24820 0.24962 Eigenvalues --- 0.25141 0.25394 0.25891 0.26057 0.27022 Eigenvalues --- 0.27464 0.28256 0.29269 0.30554 0.31330 Eigenvalues --- 0.31928 0.32714 0.33236 0.33603 0.34382 Eigenvalues --- 0.34461 0.34509 0.34578 0.34867 0.35288 Eigenvalues --- 0.35355 0.35374 0.35406 0.35539 0.35614 Eigenvalues --- 0.35663 0.35776 0.35850 0.36000 0.36184 Eigenvalues --- 0.36502 0.39663 0.41408 0.41784 0.42076 Eigenvalues --- 0.42379 0.43170 0.44693 0.45212 0.45982 Eigenvalues --- 0.46250 0.46705 0.46782 0.47135 0.47369 Eigenvalues --- 0.47870 0.48469 0.48923 0.49829 0.50656 Eigenvalues --- 0.52127 0.52967 0.54338 0.55388 0.59565 Eigenvalues --- 0.62071 0.63615 1.21967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.00616463D-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= 1.42501164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000312 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 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2.10404 A59 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.713704D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947584 -0.992723 -1.522745 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257707 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031131 2.790964 -0.214339 8 7 0 -3.939234 3.410032 0.846564 9 7 0 8.794856 0.585933 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842104 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939355 -0.824889 0.434460 17 6 0 -3.439155 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765740 -0.361197 -2.155510 21 6 0 -3.401099 2.371494 1.469982 22 6 0 2.418683 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189382 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068967 3.618270 -0.171815 26 6 0 5.138436 -0.425222 1.262304 27 6 0 4.132663 -0.416416 -0.933226 28 6 0 6.369843 -0.126805 0.707046 29 6 0 5.359695 -0.118015 -1.501019 30 6 0 6.491489 0.029278 -0.683886 31 6 0 7.756019 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150149 1.201208 34 1 0 -1.756460 0.368727 2.023415 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573015 -1.398520 37 1 0 -0.343007 -3.381458 -0.694083 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717908 0.173094 -2.524417 40 1 0 -5.975969 -1.371750 0.871467 41 1 0 -5.105672 -0.184811 -3.169255 42 1 0 -3.784985 1.870077 2.347813 43 1 0 3.092952 -1.056323 3.208598 44 1 0 -3.189387 4.403926 -0.904512 45 1 0 5.064075 -0.541233 2.339007 46 1 0 3.254686 -0.530763 -1.559479 47 1 0 7.242893 -0.012553 1.340621 48 1 0 5.451960 0.002710 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805217 4.562992 6.340326 2.859708 1.361132 8 N 6.986945 4.558719 5.835070 4.799647 2.196660 9 N 9.349024 12.934205 15.822837 9.619666 11.442436 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835604 14 C 3.988452 4.114841 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313193 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542996 6.292046 9.970899 4.342448 5.733425 19 C 6.533629 2.340345 2.347552 4.869847 4.340397 20 C 7.367635 4.114592 2.357893 4.143494 4.581414 21 C 5.764912 3.432854 5.731660 4.208702 1.345602 22 C 1.710305 6.015474 10.141506 5.029915 5.801323 23 C 7.481531 3.594866 1.344256 4.997550 4.858816 24 C 3.975477 7.679929 11.131444 5.174370 6.777577 25 C 6.931790 5.059213 6.174945 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792606 27 C 4.985272 8.163093 11.110874 5.013989 7.064219 28 C 6.062490 10.025484 13.530545 7.443623 8.886502 29 C 6.297767 9.530183 12.338343 6.196637 8.252721 30 C 6.763562 10.392397 13.503957 7.326324 9.100906 31 C 8.182227 11.784994 14.765757 8.564217 10.371462 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169201 3.894564 7.417861 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520744 5.199316 36 H 4.846250 3.913247 5.431603 3.125273 5.125759 37 H 3.964937 4.650110 7.071999 3.841592 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994061 5.760111 4.855168 2.130651 43 H 2.443806 6.819550 11.099640 6.059363 6.590231 44 H 7.884210 6.062068 6.605307 4.668571 3.130949 45 H 4.404762 8.663039 12.625249 6.916926 7.887644 46 H 4.928188 7.581411 10.212789 4.183422 6.531885 47 H 6.755625 10.860831 14.509626 8.450187 9.722267 48 H 7.127438 10.039393 12.483884 6.422479 8.675734 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152589 13.296740 0.000000 10 C 3.259823 2.981956 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836218 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610219 1.545996 13 C 4.680624 3.329018 4.134863 11.886865 1.529506 14 C 2.976565 5.407594 6.876436 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139645 4.254925 12.994705 2.566496 17 C 5.484120 3.630008 4.466131 12.256975 2.548595 18 C 1.378003 6.117716 7.906860 6.863372 4.428594 19 C 6.873238 5.025767 4.697659 14.281079 3.858724 20 C 6.819302 4.602429 4.890575 13.600098 3.841659 21 C 6.177928 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444852 7.937457 7.764791 4.748048 23 C 7.395724 5.194966 4.979737 14.531320 4.325136 24 C 2.452756 6.938896 8.891454 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344744 4.069096 26 C 3.742705 7.995437 9.863372 4.835587 6.807122 27 C 2.837662 6.985444 9.108505 4.835859 5.723332 28 C 4.879160 8.940844 10.899805 3.515417 7.935566 29 C 4.222148 8.046242 10.219019 3.514426 7.023803 30 C 5.079201 8.971199 11.071212 2.592825 8.038240 31 C 6.469308 10.144712 12.275029 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068053 3.309111 3.924158 11.203223 2.202348 35 H 2.752433 5.346221 7.080625 9.273422 2.816528 36 H 4.023740 5.500202 6.754208 11.015371 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494640 38 H 3.848788 2.036294 4.122885 9.902822 1.933741 39 H 5.242533 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836858 5.197532 15.126459 4.719945 41 H 7.550286 5.199959 5.514551 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288364 3.897815 43 H 3.361987 7.264595 8.659051 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605192 4.910160 45 H 4.100924 8.244092 9.944820 5.638846 7.038071 46 H 2.461414 6.386167 8.548180 5.654355 5.009851 47 H 5.844840 9.812498 11.704621 3.497660 8.886344 48 H 4.854029 8.327359 10.559980 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487792 0.000000 16 C 3.175415 3.077243 1.395180 3.820194 4.503116 17 C 3.562041 3.647515 1.396629 3.591498 4.895508 18 C 3.667899 4.466163 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504940 6.180488 26 C 6.160055 6.688362 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328040 8.411498 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656464 6.313080 31 C 8.920984 9.494158 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642989 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866059 3.708969 6.203299 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813259 7.234808 7.034328 45 H 6.337475 6.752515 8.532345 6.954550 4.842739 46 H 4.582765 5.550657 6.334040 4.472173 3.733834 47 H 8.292708 8.716210 10.397161 8.668251 6.865998 48 H 7.061324 7.840237 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402777 4.126543 6.926039 4.114575 4.740679 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568021 4.127702 7.415053 5.157364 4.759227 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536968 3.777135 4.084894 5.553130 4.932386 36 H 3.346397 2.967732 5.334200 4.130020 3.813813 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620112 7.163356 3.951551 5.120584 43 H 7.563250 8.271766 2.221501 8.916543 9.540225 44 H 5.449386 4.657377 8.148063 5.914229 5.172648 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471046 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896468 8.927528 4.628973 11.106120 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712653 8.831183 0.000000 24 C 8.029871 2.531729 9.800537 0.000000 25 C 2.088124 7.664366 5.218822 8.242736 0.000000 26 C 8.988237 3.009683 11.079718 1.404624 9.261101 27 C 8.384833 3.777865 9.803627 1.404090 8.289868 28 C 10.114094 4.392372 12.197038 2.426413 10.192602 29 C 9.579980 4.954228 11.045193 2.426793 9.314985 30 C 10.391747 5.209732 12.190230 2.806806 10.224744 31 C 11.665637 6.608605 13.464073 4.230118 11.364238 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777379 6.106301 4.774096 3.893347 34 H 2.649944 4.436697 5.188289 6.039498 4.135365 35 H 6.311417 4.899745 5.687799 4.867307 6.504632 36 H 5.949333 5.809662 4.297976 6.363904 6.447485 37 H 6.865243 4.714024 5.933219 5.295284 7.529928 38 H 3.739664 5.586829 5.062913 5.681610 3.225951 39 H 4.610308 7.203580 3.373268 7.386106 4.186552 40 H 4.582581 8.531010 2.162926 10.015069 5.868509 41 H 5.564422 9.384363 2.145002 9.807241 5.253212 42 H 1.081376 6.874890 4.810033 8.375844 3.149188 43 H 7.546219 1.080706 9.799427 2.937958 8.440869 44 H 3.132702 8.506022 5.764173 8.850069 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473757 46 H 7.867668 4.051525 8.926570 2.148256 7.689517 47 H 10.908483 5.048645 13.172174 3.409699 11.036521 48 H 10.017569 5.899584 11.226758 3.410457 9.563210 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239930 6.896304 6.477629 7.221727 34 H 6.982065 6.636260 8.247132 7.956018 8.687540 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524624 8.674384 37 H 6.527864 5.374038 7.590671 6.619820 7.638296 38 H 6.928038 5.497770 7.832148 6.594415 7.693481 39 H 8.741818 7.057601 9.649846 8.147377 9.392615 40 H 11.161482 10.312808 12.409513 11.648941 12.641974 41 H 11.164151 9.507907 12.112660 10.597707 11.862421 42 H 9.277616 8.870310 10.478558 10.118853 10.871322 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867543 8.766352 10.700632 9.689715 10.625703 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567229 6.203825 5.484710 42 H 12.189150 4.674315 3.655760 2.544445 6.693072 43 H 6.607495 5.156876 4.585115 5.191553 5.964882 44 H 11.682642 6.870283 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870781 6.225575 3.671757 47 H 2.674581 8.946448 7.721376 9.033269 8.215059 48 H 2.673211 8.049195 7.049610 8.558213 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716443 2.499066 4.300428 42 H 6.156892 6.977031 4.550172 5.268494 4.182039 43 H 6.855923 5.695875 6.559567 8.255000 9.370539 44 H 7.140488 8.292066 3.747820 4.554814 6.654140 45 H 8.035053 6.819315 7.355205 9.204478 11.168079 46 H 5.409989 4.671056 4.717698 6.090845 9.582366 47 H 9.745503 8.546077 8.813004 10.685998 13.296836 48 H 7.740956 6.969435 6.783092 8.171803 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524013 0.000000 44 H 5.464222 4.165662 9.284383 0.000000 45 H 11.571160 9.171714 2.215137 10.153553 0.000000 46 H 8.520954 8.401662 4.799680 8.142863 4.297929 47 H 13.147461 11.232668 4.669134 11.548956 2.454288 48 H 10.575993 10.632251 6.335563 9.840475 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8290341329 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1432 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000255 -0.000004074 -0.000002034 2 9 -0.000000148 -0.000003001 -0.000001878 3 9 0.000000303 0.000001932 -0.000002306 4 8 0.000000155 0.000001721 0.000000679 5 7 -0.000000097 -0.000001584 0.000002977 6 7 0.000000009 -0.000000215 -0.000001264 7 7 -0.000000270 0.000000324 0.000004384 8 7 -0.000000334 -0.000001509 0.000004984 9 7 0.000000257 0.000003331 0.000002254 10 6 0.000000073 0.000000042 -0.000000263 11 6 0.000000066 -0.000000481 -0.000002326 12 6 -0.000000202 -0.000001888 0.000001333 13 6 0.000000136 0.000000541 -0.000000859 14 6 0.000000280 0.000001457 -0.000003745 15 6 -0.000000055 -0.000001365 -0.000001820 16 6 -0.000000057 -0.000001003 -0.000001667 17 6 0.000000139 0.000002572 -0.000000635 18 6 -0.000000067 -0.000001509 -0.000000866 19 6 -0.000000026 -0.000000574 -0.000002199 20 6 0.000000321 0.000003068 -0.000000976 21 6 -0.000000468 -0.000002591 0.000003532 22 6 -0.000000282 -0.000003625 -0.000001207 23 6 0.000000208 0.000001497 -0.000001893 24 6 -0.000000058 -0.000000488 -0.000000294 25 6 -0.000000194 -0.000000051 0.000005465 26 6 -0.000000142 -0.000001699 0.000000254 27 6 0.000000213 0.000001736 0.000000024 28 6 -0.000000015 -0.000000704 0.000000723 29 6 0.000000248 0.000002700 0.000000795 30 6 0.000000153 0.000001521 0.000000984 31 6 -0.000000145 0.000002372 0.000001859 32 1 -0.000000027 -0.000001713 -0.000003143 33 1 -0.000000247 -0.000001976 0.000001948 34 1 -0.000000312 -0.000003358 0.000000554 35 1 0.000000355 0.000002711 -0.000002961 36 1 0.000000344 0.000002070 -0.000004134 37 1 0.000000304 0.000001051 -0.000005229 38 1 0.000000057 0.000001912 0.000002164 39 1 0.000000321 0.000003792 0.000000103 40 1 -0.000000030 -0.000001806 -0.000002784 41 1 0.000000434 0.000004653 -0.000000781 42 1 -0.000000452 -0.000004019 0.000002687 43 1 -0.000000358 -0.000004910 -0.000001082 44 1 -0.000000181 0.000001179 0.000006754 45 1 -0.000000295 -0.000003411 0.000000017 46 1 0.000000234 0.000002654 -0.000000213 47 1 -0.000000207 -0.000001687 0.000001140 48 1 0.000000314 0.000004403 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006754 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000032 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= 8.34D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00408 0.00553 0.00667 Eigenvalues --- 0.00913 0.01005 0.01367 0.01429 0.01516 Eigenvalues --- 0.01587 0.01802 0.01882 0.02028 0.02042 Eigenvalues --- 0.02095 0.02117 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02345 Eigenvalues --- 0.02384 0.02461 0.02824 0.03725 0.03944 Eigenvalues --- 0.04761 0.04902 0.05005 0.05416 0.05628 Eigenvalues --- 0.05670 0.05809 0.05970 0.06858 0.06947 Eigenvalues --- 0.07555 0.07962 0.08396 0.09246 0.12740 Eigenvalues --- 0.14119 0.15096 0.15455 0.15937 0.15998 Eigenvalues --- 0.16000 0.16005 0.16005 0.16008 0.16010 Eigenvalues --- 0.16037 0.16049 0.16101 0.16587 0.17217 Eigenvalues --- 0.17542 0.19118 0.19282 0.20781 0.21894 Eigenvalues --- 0.22450 0.22786 0.22998 0.23555 0.23790 Eigenvalues --- 0.23884 0.24275 0.24756 0.24826 0.24963 Eigenvalues --- 0.25149 0.25410 0.25892 0.26056 0.27025 Eigenvalues --- 0.27499 0.28255 0.29280 0.30561 0.31409 Eigenvalues --- 0.31915 0.32685 0.33230 0.33637 0.34382 Eigenvalues --- 0.34462 0.34509 0.34580 0.34870 0.35292 Eigenvalues --- 0.35354 0.35376 0.35408 0.35540 0.35614 Eigenvalues --- 0.35664 0.35777 0.35833 0.36006 0.36183 Eigenvalues --- 0.36512 0.39821 0.41400 0.41841 0.42107 Eigenvalues --- 0.42316 0.43180 0.44628 0.45234 0.45974 Eigenvalues --- 0.46280 0.46705 0.46791 0.47209 0.47378 Eigenvalues --- 0.47890 0.48475 0.48902 0.49840 0.50553 Eigenvalues --- 0.52100 0.52972 0.54318 0.55406 0.59590 Eigenvalues --- 0.62083 0.63783 1.21894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.16699284D-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= 1.42134584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000383 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 3.31764 -0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 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2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 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0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-6.084940D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455155 2.590412 2 9 0 -3.561806 -1.048581 1.718495 3 9 0 -6.947585 -0.992722 -1.522745 4 8 0 -0.807697 0.399011 -1.193993 5 7 0 -2.257703 1.996759 0.867593 6 7 0 1.601003 -1.023008 0.195969 7 7 0 -2.031125 2.790964 -0.214341 8 7 0 -3.939227 3.410037 0.846561 9 7 0 8.794853 0.585941 -1.736204 10 6 0 -1.524002 -0.145535 -0.105397 11 6 0 -0.842105 -1.500613 0.250892 12 6 0 -1.428954 0.829411 1.090659 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760189 -2.410558 -0.969974 15 6 0 0.517611 -1.308603 0.858148 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894718 1.029833 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401095 2.371498 1.469980 22 6 0 2.418682 -1.092749 2.364822 23 6 0 -5.660264 -0.796007 -1.189382 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068959 3.618273 -0.171818 26 6 0 5.138435 -0.425224 1.262304 27 6 0 4.132660 -0.416411 -0.933225 28 6 0 6.369842 -0.126806 0.707046 29 6 0 5.359692 -0.118008 -1.501018 30 6 0 6.491486 0.029282 -0.683886 31 6 0 7.756015 0.335144 -1.261148 32 1 0 -1.480525 -1.969673 1.008035 33 1 0 -0.389165 1.150145 1.201208 34 1 0 -1.756462 0.368726 2.023414 35 1 0 -0.120669 -1.965498 -1.733655 36 1 0 -1.752438 -2.573018 -1.398518 37 1 0 -0.343009 -3.381461 -0.694081 38 1 0 -1.068244 1.334965 -1.262875 39 1 0 -2.717908 0.173093 -2.524417 40 1 0 -5.975970 -1.371751 0.871467 41 1 0 -5.105673 -0.184810 -3.169255 42 1 0 -3.784982 1.870082 2.347811 43 1 0 3.092951 -1.056324 3.208599 44 1 0 -3.189376 4.403929 -0.904514 45 1 0 5.064075 -0.541239 2.339007 46 1 0 3.254682 -0.530756 -1.559477 47 1 0 7.242893 -0.012556 1.340620 48 1 0 5.451956 0.002720 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899540 3.420353 6.053570 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123454 4.945674 7 N 5.805217 4.562997 6.340330 2.859709 1.361132 8 N 6.986946 4.558726 5.835076 4.799648 2.196661 9 N 9.349024 12.934203 15.822834 9.619661 11.442428 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123293 6.378136 2.386933 3.823068 12 C 3.502999 2.910342 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980549 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342446 5.733422 19 C 6.533629 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764914 3.432860 5.731663 4.208702 1.345602 22 C 1.710305 6.015474 10.141506 5.029914 5.801322 23 C 7.481531 3.594867 1.344255 4.997550 4.858818 24 C 3.975477 7.679928 11.131443 5.174367 6.777573 25 C 6.931790 5.059219 6.174951 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486081 7.792603 27 C 4.985272 8.163091 11.110873 5.013984 7.064211 28 C 6.062490 10.025484 13.530545 7.443621 8.886498 29 C 6.297767 9.530181 12.338341 6.196632 8.252713 30 C 6.763562 10.392396 13.503955 7.326320 9.100899 31 C 8.182227 11.784992 14.765755 8.564213 10.371454 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544870 2.078338 34 H 3.161208 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959788 6.899098 2.520743 5.199316 36 H 4.846250 3.913245 5.431603 3.125272 5.125760 37 H 3.964936 4.650108 7.072000 3.841591 5.918626 38 H 5.097474 4.559354 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954768 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638769 2.994068 5.760114 4.855168 2.130651 43 H 2.443806 6.819550 11.099641 6.059362 6.590230 44 H 7.884209 6.062074 6.605315 4.668572 3.130949 45 H 4.404762 8.663039 12.625250 6.916926 7.887644 46 H 4.928187 7.581408 10.212787 4.183416 6.531875 47 H 6.755625 10.860831 14.509626 8.450186 9.722264 48 H 7.127438 10.039390 12.483881 6.422473 8.675724 6 7 8 9 10 6 N 0.000000 7 N 5.282716 0.000000 8 N 7.125258 2.269277 0.000000 9 N 7.620596 11.152577 13.296728 0.000000 10 C 3.259822 2.981957 4.402457 10.472504 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610214 1.545996 13 C 4.680623 3.329021 4.134867 11.886862 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944971 6.490694 8.878777 2.539553 16 C 5.549027 4.139649 4.254931 12.994703 2.566497 17 C 5.484120 3.630011 4.466133 12.256972 2.548596 18 C 1.378003 6.117711 7.906857 6.863372 4.428593 19 C 6.873237 5.025772 4.697666 14.281076 3.858724 20 C 6.819302 4.602432 4.890579 13.600095 3.841659 21 C 6.177926 2.211268 1.325443 12.736129 3.512940 22 C 2.318919 6.444850 7.937456 7.764790 4.748047 23 C 7.395723 5.194971 4.979743 14.531318 4.325136 24 C 2.452756 6.938889 8.891448 5.399630 5.567888 25 C 6.594339 1.327911 1.355664 12.344730 4.069097 26 C 3.742706 7.995432 9.863368 4.835586 6.807122 27 C 2.837662 6.985434 9.108496 4.835858 5.723329 28 C 4.879160 8.940838 10.899800 3.515417 7.935565 29 C 4.222148 8.046230 10.219008 3.514426 7.023799 30 C 5.079201 8.971190 11.071203 2.592825 8.038237 31 C 6.469307 10.144701 12.275019 1.169513 9.364055 32 H 3.324370 4.945809 5.917142 10.938253 2.137545 33 H 3.113498 2.718841 4.223248 9.658825 2.161911 34 H 4.068052 3.309112 3.924158 11.203220 2.202348 35 H 2.752433 5.346221 7.080626 9.273422 2.816528 36 H 4.023741 5.500204 6.754211 11.015371 2.759895 37 H 3.183343 6.417065 7.837781 10.016327 3.494640 38 H 3.848785 2.036294 4.122886 9.902815 1.933741 39 H 5.242533 3.558282 4.830416 11.547094 2.716357 40 H 7.615014 5.836863 5.197541 15.126457 4.719945 41 H 7.550285 5.199961 5.514554 13.995438 4.713506 42 H 6.481453 3.238620 2.156154 13.288358 3.897817 43 H 3.361987 7.264592 8.659049 7.723975 5.755724 44 H 7.321915 2.102271 2.148572 12.605177 4.910161 45 H 4.100924 8.244090 9.944819 5.638846 7.038071 46 H 2.461414 6.386155 8.548169 5.654355 5.009847 47 H 5.844840 9.812493 11.704616 3.497660 8.886343 48 H 4.854029 8.327345 10.559967 3.495583 7.401765 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562042 3.647515 1.396629 3.591499 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532047 3.406174 5.982961 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642764 7.050250 5.295564 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180487 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048118 7.132711 5.283743 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328035 8.411495 6.556731 5.516242 30 C 7.549566 8.156137 9.488588 7.656464 6.313080 31 C 8.920983 9.494153 10.794074 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852152 1.093733 3.456618 4.186919 2.642986 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222287 2.434096 2.691948 3.769567 3.741942 39 H 3.744632 3.893705 2.131753 3.595026 4.909762 40 H 5.172841 5.056532 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708971 6.203302 5.552968 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034327 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550651 6.334036 4.472176 3.733834 47 H 8.292708 8.716209 10.397161 8.668250 6.865998 48 H 7.061323 7.840230 8.701611 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391155 8.125716 2.427414 0.000000 21 C 3.402782 4.126544 6.926037 4.114580 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779573 1.463864 9.288004 9.147657 25 C 4.568027 4.127705 7.415049 5.157370 4.759231 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197247 7.624016 2.482351 9.483589 8.982125 28 C 10.336401 10.121124 3.772413 11.691797 11.500016 29 C 9.524602 8.803599 3.759365 10.793570 10.149477 30 C 10.525339 9.993540 4.270568 11.838787 11.359723 31 C 11.874446 11.218539 5.693868 13.172442 12.572953 32 H 2.772249 3.861892 4.307416 4.004164 4.836099 33 H 4.134311 4.466916 3.700737 5.457660 5.718927 34 H 2.952037 4.198983 4.728570 4.236822 5.201150 35 H 4.536968 3.777137 4.084894 5.553130 4.932387 36 H 3.346396 2.967734 5.334200 4.130020 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935230 5.020435 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308719 4.620112 7.163355 3.951555 5.120585 43 H 7.563250 8.271766 2.221501 8.916543 9.540225 44 H 5.449393 4.657380 8.148057 5.914237 5.172653 45 H 9.207037 9.458918 2.733592 10.582815 10.810105 46 H 7.471043 6.707826 2.674929 8.705122 8.044327 47 H 11.248275 11.131467 4.647436 12.615586 12.512064 48 H 9.896465 8.927523 4.628972 11.106117 10.232788 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831183 0.000000 24 C 8.029867 2.531730 9.800536 0.000000 25 C 2.088124 7.664364 5.218828 8.242729 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261096 27 C 8.384826 3.777865 9.803625 1.404090 8.289857 28 C 10.114090 4.392372 12.197037 2.426413 10.192595 29 C 9.579972 4.954228 11.045190 2.426793 9.314973 30 C 10.391741 5.209731 12.190228 2.806806 10.224734 31 C 11.665629 6.608605 13.464071 4.230117 11.364226 32 H 4.769460 4.220625 4.865835 5.680618 5.927927 33 H 3.261237 3.777377 6.106301 4.774092 3.893347 34 H 2.649944 4.436699 5.188288 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949335 5.809662 4.297977 6.363905 6.447488 37 H 6.865245 4.714024 5.933220 5.295285 7.529930 38 H 3.739664 5.586827 5.062914 5.681606 3.225951 39 H 4.610307 7.203581 3.373268 7.386105 4.186553 40 H 4.582587 8.531010 2.162926 10.015068 5.868517 41 H 5.564422 9.384363 2.145002 9.807240 5.253216 42 H 1.081376 6.874890 4.810036 8.375841 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440865 44 H 3.132702 8.506018 5.764180 8.850061 1.081018 45 H 8.994351 2.702394 11.292736 2.164377 9.473754 46 H 7.867659 4.051525 8.926567 2.148256 7.689504 47 H 10.908480 5.048645 13.172174 3.409699 11.036515 48 H 10.017559 5.899584 11.226755 3.410457 9.563194 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714979 2.451256 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239924 6.896302 6.477623 7.221722 34 H 6.982066 6.636257 8.247132 7.956015 8.687539 35 H 6.245509 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374041 7.590672 6.619824 7.638298 38 H 6.928035 5.497762 7.832145 6.594407 7.693475 39 H 8.741818 7.057598 9.649844 8.147374 9.392613 40 H 11.161481 10.312807 12.409512 11.648939 12.641972 41 H 11.164151 9.507905 12.112659 10.597704 11.862419 42 H 9.277615 8.870305 10.478556 10.118846 10.871317 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867536 8.766340 10.700623 9.689700 10.625691 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399588 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548180 3.310838 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929105 2.486823 4.912200 4.842162 1.770622 38 H 8.880720 4.030837 2.562619 3.493846 3.465918 39 H 10.551075 4.312862 4.500885 4.652464 3.456086 40 H 14.001034 4.537090 6.138491 4.707493 6.436128 41 H 13.012849 5.811814 6.567229 6.203824 5.484712 42 H 12.189144 4.674318 3.655760 2.544445 6.693073 43 H 6.607494 5.156876 4.585112 5.191554 5.964882 44 H 11.682627 6.870285 4.781460 5.187376 7.118570 45 H 4.579923 6.829619 5.821786 6.888204 6.745120 46 H 4.593559 5.575373 4.870774 6.225571 3.671759 47 H 2.674581 8.946448 7.721374 9.033270 8.215058 48 H 2.673210 8.049195 7.049603 8.558209 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121042 4.650283 2.379670 0.000000 40 H 4.943085 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156895 6.977034 4.550173 5.268494 4.182045 43 H 6.855923 5.695875 6.559565 8.255000 9.370539 44 H 7.140491 8.292068 3.747821 4.554815 6.654148 45 H 8.035053 6.819314 7.355205 9.204479 11.168080 46 H 5.409991 4.671061 4.717688 6.090841 9.582364 47 H 9.745503 8.546077 8.813001 10.685997 13.296836 48 H 7.740957 6.969440 6.783082 8.171798 12.015261 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524013 0.000000 44 H 5.464226 4.165662 9.284379 0.000000 45 H 11.571161 9.171716 2.215137 10.153550 0.000000 46 H 8.520951 8.401655 4.799680 8.142848 4.297928 47 H 13.147460 11.232666 4.669134 11.548948 2.454288 48 H 10.575989 10.632242 6.335563 9.840458 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935642 0.0605517 0.0594128 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 3101.8289855283 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2332 2250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000254 -0.000004108 -0.000002034 2 9 -0.000000176 -0.000002991 -0.000001971 3 9 0.000000237 0.000001922 -0.000002331 4 8 0.000000083 0.000001881 0.000000721 5 7 -0.000000285 -0.000001534 0.000003001 6 7 0.000000046 -0.000000262 -0.000001212 7 7 -0.000000159 0.000000112 0.000004304 8 7 -0.000000364 -0.000001676 0.000005050 9 7 0.000000100 0.000003262 0.000002309 10 6 -0.000000016 0.000000029 -0.000000244 11 6 0.000000061 -0.000000488 -0.000002311 12 6 -0.000000212 -0.000001849 0.000001277 13 6 0.000000073 0.000000559 -0.000000837 14 6 0.000000274 0.000001452 -0.000003743 15 6 -0.000000032 -0.000001338 -0.000001809 16 6 0.000000010 -0.000000955 -0.000001670 17 6 0.000000270 0.000002576 -0.000000500 18 6 -0.000000074 -0.000001469 -0.000000873 19 6 0.000000047 -0.000000570 -0.000002162 20 6 0.000000300 0.000003069 -0.000001038 21 6 -0.000000329 -0.000002583 0.000003510 22 6 -0.000000255 -0.000003611 -0.000001251 23 6 0.000000208 0.000001484 -0.000001828 24 6 -0.000000045 -0.000000494 -0.000000198 25 6 -0.000000183 0.000000049 0.000005542 26 6 -0.000000206 -0.000001707 0.000000175 27 6 0.000000091 0.000001703 0.000000125 28 6 -0.000000147 -0.000000764 0.000000980 29 6 0.000000056 0.000002680 0.000000630 30 6 -0.000000024 0.000001436 0.000001144 31 6 0.000000524 0.000002599 0.000001593 32 1 -0.000000012 -0.000001738 -0.000003140 33 1 -0.000000247 -0.000001941 0.000001949 34 1 -0.000000307 -0.000003355 0.000000512 35 1 0.000000345 0.000002707 -0.000002947 36 1 0.000000343 0.000002069 -0.000004135 37 1 0.000000305 0.000001042 -0.000005229 38 1 0.000000084 0.000001893 0.000002143 39 1 0.000000316 0.000003788 0.000000089 40 1 -0.000000035 -0.000001805 -0.000002794 41 1 0.000000420 0.000004659 -0.000000803 42 1 -0.000000451 -0.000004007 0.000002621 43 1 -0.000000375 -0.000004916 -0.000001088 44 1 -0.000000183 0.000001198 0.000006724 45 1 -0.000000274 -0.000003402 -0.000000018 46 1 0.000000245 0.000002653 -0.000000231 47 1 -0.000000152 -0.000001674 0.000001129 48 1 0.000000360 0.000004413 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000031 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= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00402 0.00554 0.00664 Eigenvalues --- 0.00912 0.01005 0.01370 0.01428 0.01519 Eigenvalues --- 0.01588 0.01802 0.01883 0.02029 0.02042 Eigenvalues --- 0.02095 0.02117 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02346 Eigenvalues --- 0.02384 0.02461 0.02826 0.03743 0.03946 Eigenvalues --- 0.04791 0.04928 0.05004 0.05421 0.05628 Eigenvalues --- 0.05670 0.05824 0.05992 0.06856 0.06948 Eigenvalues --- 0.07566 0.07969 0.08400 0.09246 0.12746 Eigenvalues --- 0.14112 0.15096 0.15452 0.15942 0.15998 Eigenvalues --- 0.16001 0.16004 0.16005 0.16008 0.16010 Eigenvalues --- 0.16035 0.16049 0.16100 0.16581 0.17216 Eigenvalues --- 0.17539 0.19124 0.19287 0.20773 0.21893 Eigenvalues --- 0.22453 0.22787 0.23021 0.23556 0.23789 Eigenvalues --- 0.23887 0.24276 0.24751 0.24829 0.24963 Eigenvalues --- 0.25151 0.25409 0.25895 0.26057 0.27020 Eigenvalues --- 0.27468 0.28266 0.29296 0.30572 0.31385 Eigenvalues --- 0.31909 0.32686 0.33248 0.33653 0.34383 Eigenvalues --- 0.34462 0.34508 0.34581 0.34872 0.35292 Eigenvalues --- 0.35362 0.35378 0.35408 0.35541 0.35616 Eigenvalues --- 0.35665 0.35772 0.35819 0.36012 0.36184 Eigenvalues --- 0.36509 0.39687 0.41391 0.41787 0.42209 Eigenvalues --- 0.42384 0.43202 0.44629 0.45240 0.45981 Eigenvalues --- 0.46308 0.46705 0.46793 0.47186 0.47361 Eigenvalues --- 0.47866 0.48480 0.48908 0.49851 0.50527 Eigenvalues --- 0.52114 0.52971 0.54325 0.55392 0.59602 Eigenvalues --- 0.62071 0.63674 1.21965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.95728797D-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= 1.42536268D-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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 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0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 0.00000 0.00000 -1.03727 D11 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0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D31 1.21805 -0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 -0.00000 -0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 -0.00000 -0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20402 0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 0.00000 0.00000 0.00000 0.00000 -2.96860 D38 -0.92321 0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 -0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90743 -0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 0.00000 0.00000 0.00000 0.00000 1.23258 D44 -0.86910 0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 -0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07481 0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 -0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97964 -0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 -0.00000 0.00000 0.00000 0.00000 -0.95045 D53 2.17990 -0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 -0.00000 -0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D59 1.02299 -0.00000 0.00000 -0.00000 -0.00000 1.02299 D60 -3.13257 0.00000 0.00000 -0.00000 -0.00000 -3.13257 D61 1.05185 0.00000 0.00000 -0.00000 -0.00000 1.05185 D62 -1.04097 0.00000 0.00000 -0.00000 -0.00000 -1.04097 D63 1.78004 0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 -0.00000 0.00000 -0.00000 -0.00000 -1.35724 D65 -2.32874 0.00000 0.00000 -0.00000 -0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 -0.00000 -0.00000 0.81716 D67 -0.24802 -0.00000 0.00000 -0.00000 -0.00000 -0.24802 D68 2.89788 -0.00000 0.00000 -0.00000 -0.00000 2.89788 D69 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D71 -3.13125 -0.00000 0.00000 -0.00000 -0.00000 -3.13126 D72 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13048 0.00000 0.00000 -0.00000 -0.00000 -3.13048 D74 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D75 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D76 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D77 3.13213 0.00000 0.00000 0.00000 0.00000 3.13213 D78 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D79 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 -0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 0.00000 0.00000 -0.00000 -0.00000 -3.14034 D83 3.13659 -0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 0.00000 0.00000 -0.00000 -0.00000 3.13319 D90 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D91 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01302 D92 3.12816 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000003 0.000004 YES Predicted change in Energy=-5.553058D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947584 -0.992722 -1.522745 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031130 2.790964 -0.214339 8 7 0 -3.939233 3.410032 0.846563 9 7 0 8.794856 0.585934 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985892 -0.386697 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439155 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765741 -0.361196 -2.155510 21 6 0 -3.401099 2.371494 1.469981 22 6 0 2.418683 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068966 3.618270 -0.171816 26 6 0 5.138436 -0.425222 1.262304 27 6 0 4.132662 -0.416416 -0.933226 28 6 0 6.369843 -0.126805 0.707046 29 6 0 5.359695 -0.118014 -1.501019 30 6 0 6.491488 0.029279 -0.683886 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752438 -2.573015 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717908 0.173094 -2.524417 40 1 0 -5.975969 -1.371750 0.871467 41 1 0 -5.105673 -0.184810 -3.169255 42 1 0 -3.784985 1.870077 2.347812 43 1 0 3.092952 -1.056324 3.208598 44 1 0 -3.189385 4.403926 -0.904512 45 1 0 5.064074 -0.541233 2.339007 46 1 0 3.254685 -0.530763 -1.559479 47 1 0 7.242893 -0.012553 1.340621 48 1 0 5.451960 0.002711 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805217 4.562993 6.340326 2.859708 1.361132 8 N 6.986945 4.558720 5.835070 4.799647 2.196661 9 N 9.349025 12.934205 15.822836 9.619665 11.442435 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835604 14 C 3.988452 4.114840 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313193 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542996 6.292046 9.970899 4.342448 5.733425 19 C 6.533629 2.340345 2.347552 4.869847 4.340397 20 C 7.367635 4.114592 2.357893 4.143494 4.581414 21 C 5.764913 3.432854 5.731660 4.208701 1.345602 22 C 1.710305 6.015474 10.141505 5.029915 5.801323 23 C 7.481531 3.594867 1.344255 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931790 5.059214 6.174945 4.064700 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792605 27 C 4.985272 8.163093 11.110874 5.013988 7.064218 28 C 6.062490 10.025484 13.530545 7.443623 8.886501 29 C 6.297767 9.530183 12.338343 6.196636 8.252720 30 C 6.763562 10.392397 13.503957 7.326324 9.100905 31 C 8.182227 11.784994 14.765757 8.564217 10.371460 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169201 3.894564 7.417861 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520744 5.199316 36 H 4.846250 3.913246 5.431603 3.125273 5.125759 37 H 3.964936 4.650110 7.072000 3.841592 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400584 42 H 5.638768 2.994062 5.760110 4.855167 2.130651 43 H 2.443806 6.819550 11.099640 6.059363 6.590231 44 H 7.884210 6.062069 6.605307 4.668571 3.130949 45 H 4.404762 8.663039 12.625249 6.916925 7.887644 46 H 4.928187 7.581411 10.212789 4.183422 6.531884 47 H 6.755625 10.860831 14.509626 8.450187 9.722266 48 H 7.127438 10.039393 12.483884 6.422478 8.675733 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152587 13.296738 0.000000 10 C 3.259823 2.981956 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329019 4.134863 11.886864 1.529506 14 C 2.976565 5.407594 6.876436 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254925 12.994705 2.566496 17 C 5.484120 3.630008 4.466130 12.256975 2.548596 18 C 1.378003 6.117715 7.906860 6.863372 4.428594 19 C 6.873238 5.025768 4.697659 14.281078 3.858724 20 C 6.819302 4.602429 4.890574 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444852 7.937457 7.764791 4.748047 23 C 7.395724 5.194967 4.979737 14.531320 4.325136 24 C 2.452756 6.938894 8.891453 5.399631 5.567890 25 C 6.594342 1.327911 1.355664 12.344742 4.069096 26 C 3.742705 7.995436 9.863371 4.835587 6.807122 27 C 2.837662 6.985443 9.108504 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046240 10.219017 3.514426 7.023802 30 C 5.079201 8.971198 11.071211 2.592826 8.038239 31 C 6.469308 10.144710 12.275028 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752433 5.346221 7.080625 9.273422 2.816528 36 H 4.023740 5.500202 6.754208 11.015371 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494640 38 H 3.848788 2.036294 4.122885 9.902822 1.933741 39 H 5.242533 3.558282 4.830415 11.547097 2.716357 40 H 7.615014 5.836859 5.197533 15.126459 4.719945 41 H 7.550286 5.199959 5.514550 13.995441 4.713506 42 H 6.481454 3.238620 2.156154 13.288364 3.897815 43 H 3.361987 7.264594 8.659051 7.723976 5.755724 44 H 7.321919 2.102271 2.148572 12.605190 4.910160 45 H 4.100924 8.244091 9.944819 5.638846 7.038071 46 H 2.461414 6.386165 8.548179 5.654356 5.009851 47 H 5.844840 9.812497 11.704620 3.497661 8.886343 48 H 4.854029 8.327357 10.559979 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487792 0.000000 16 C 3.175415 3.077243 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466163 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842573 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798733 2.532046 3.406171 5.982959 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073909 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504940 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434952 7.672370 5.972276 29 C 6.591136 7.328040 8.411498 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952619 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434095 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708969 6.203299 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234807 7.034328 45 H 6.337475 6.752515 8.532345 6.954550 4.842739 46 H 4.582764 5.550656 6.334039 4.472174 3.733834 47 H 8.292708 8.716210 10.397161 8.668251 6.865998 48 H 7.061324 7.840236 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402777 4.126543 6.926039 4.114575 4.740679 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568021 4.127702 7.415052 5.157364 4.759227 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524604 8.803602 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620111 7.163356 3.951550 5.120583 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449387 4.657376 8.148062 5.914230 5.172648 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471046 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896468 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712653 8.831183 0.000000 24 C 8.029870 2.531730 9.800536 0.000000 25 C 2.088124 7.664366 5.218822 8.242734 0.000000 26 C 8.988237 3.009683 11.079718 1.404624 9.261100 27 C 8.384832 3.777865 9.803627 1.404090 8.289867 28 C 10.114093 4.392372 12.197038 2.426413 10.192600 29 C 9.579979 4.954228 11.045192 2.426793 9.314984 30 C 10.391747 5.209732 12.190230 2.806806 10.224743 31 C 11.665636 6.608605 13.464073 4.230118 11.364236 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777379 6.106301 4.774095 3.893347 34 H 2.649944 4.436698 5.188289 6.039498 4.135365 35 H 6.311417 4.899745 5.687799 4.867307 6.504631 36 H 5.949333 5.809662 4.297977 6.363904 6.447485 37 H 6.865243 4.714024 5.933220 5.295284 7.529928 38 H 3.739664 5.586828 5.062913 5.681609 3.225950 39 H 4.610307 7.203580 3.373268 7.386106 4.186552 40 H 4.582582 8.531010 2.162926 10.015068 5.868510 41 H 5.564421 9.384363 2.145002 9.807241 5.253212 42 H 1.081376 6.874890 4.810033 8.375844 3.149188 43 H 7.546219 1.080706 9.799427 2.937958 8.440868 44 H 3.132702 8.506021 5.764173 8.850067 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473756 46 H 7.867667 4.051525 8.926569 2.148256 7.689516 47 H 10.908482 5.048645 13.172174 3.409699 11.036520 48 H 10.017568 5.899584 11.226758 3.410457 9.563208 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239930 6.896304 6.477628 7.221726 34 H 6.982065 6.636259 8.247132 7.956017 8.687540 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524624 8.674385 37 H 6.527864 5.374038 7.590672 6.619821 7.638296 38 H 6.928037 5.497769 7.832148 6.594414 7.693480 39 H 8.741818 7.057601 9.649845 8.147377 9.392615 40 H 11.161481 10.312808 12.409513 11.648941 12.641974 41 H 11.164151 9.507907 12.112660 10.597707 11.862421 42 H 9.277616 8.870310 10.478558 10.118852 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766351 10.700630 9.689713 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741207 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707493 6.436129 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189150 4.674315 3.655760 2.544445 6.693072 43 H 6.607495 5.156876 4.585114 5.191553 5.964882 44 H 11.682640 6.870283 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821785 6.888202 6.745121 46 H 4.593559 5.575373 4.870781 6.225575 3.671757 47 H 2.674581 8.946448 7.721375 9.033269 8.215059 48 H 2.673211 8.049195 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156892 6.977031 4.550172 5.268494 4.182039 43 H 6.855923 5.695875 6.559566 8.255000 9.370539 44 H 7.140488 8.292066 3.747820 4.554813 6.654140 45 H 8.035053 6.819315 7.355205 9.204478 11.168079 46 H 5.409989 4.671056 4.717697 6.090845 9.582366 47 H 9.745503 8.546077 8.813003 10.685997 13.296836 48 H 7.740956 6.969436 6.783091 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033640 0.000000 43 H 10.423722 7.524014 0.000000 44 H 5.464221 4.165662 9.284383 0.000000 45 H 11.571160 9.171714 2.215137 10.153552 0.000000 46 H 8.520954 8.401661 4.799680 8.142861 4.297928 47 H 13.147461 11.232667 4.669134 11.548954 2.454288 48 H 10.575992 10.632250 6.335563 9.840473 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290369542 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3601 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000263 -0.000004072 -0.000002014 2 9 -0.000000182 -0.000002976 -0.000001999 3 9 0.000000235 0.000001925 -0.000002333 4 8 0.000000157 0.000001746 0.000000679 5 7 -0.000000308 -0.000001557 0.000003151 6 7 0.000000016 -0.000000220 -0.000001241 7 7 -0.000000142 0.000000172 0.000004380 8 7 -0.000000323 -0.000001643 0.000005107 9 7 0.000000222 0.000003317 0.000002272 10 6 0.000000002 0.000000030 -0.000000254 11 6 0.000000039 -0.000000482 -0.000002320 12 6 -0.000000217 -0.000001847 0.000001324 13 6 0.000000033 0.000000499 -0.000000811 14 6 0.000000278 0.000001461 -0.000003745 15 6 -0.000000042 -0.000001371 -0.000001854 16 6 0.000000008 -0.000000987 -0.000001675 17 6 0.000000273 0.000002572 -0.000000504 18 6 -0.000000088 -0.000001500 -0.000000875 19 6 0.000000079 -0.000000565 -0.000002142 20 6 0.000000304 0.000003086 -0.000001066 21 6 -0.000000327 -0.000002608 0.000003412 22 6 -0.000000251 -0.000003628 -0.000001228 23 6 0.000000192 0.000001471 -0.000001813 24 6 -0.000000013 -0.000000491 -0.000000163 25 6 -0.000000293 0.000000098 0.000005436 26 6 -0.000000104 -0.000001683 0.000000174 27 6 0.000000150 0.000001721 0.000000044 28 6 -0.000000090 -0.000000723 0.000000758 29 6 0.000000299 0.000002714 0.000000726 30 6 0.000000127 0.000001500 0.000001098 31 6 -0.000000065 0.000002403 0.000001813 32 1 -0.000000011 -0.000001713 -0.000003150 33 1 -0.000000245 -0.000001979 0.000001948 34 1 -0.000000295 -0.000003342 0.000000522 35 1 0.000000354 0.000002708 -0.000002960 36 1 0.000000354 0.000002071 -0.000004130 37 1 0.000000306 0.000001049 -0.000005229 38 1 0.000000068 0.000001904 0.000002150 39 1 0.000000317 0.000003795 0.000000081 40 1 -0.000000038 -0.000001804 -0.000002797 41 1 0.000000420 0.000004657 -0.000000808 42 1 -0.000000425 -0.000003970 0.000002611 43 1 -0.000000367 -0.000004912 -0.000001086 44 1 -0.000000177 0.000001206 0.000006723 45 1 -0.000000293 -0.000003409 -0.000000007 46 1 0.000000220 0.000002654 -0.000000238 47 1 -0.000000212 -0.000001686 0.000001112 48 1 0.000000322 0.000004406 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006723 RMS 0.000002001 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 0.000000023 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 Trust test= 0.00D+00 RLast= 9.21D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00405 0.00554 0.00666 Eigenvalues --- 0.00913 0.01005 0.01369 0.01427 0.01517 Eigenvalues --- 0.01588 0.01802 0.01883 0.02028 0.02042 Eigenvalues --- 0.02094 0.02117 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02341 Eigenvalues --- 0.02385 0.02461 0.02823 0.03728 0.03950 Eigenvalues --- 0.04783 0.04918 0.05004 0.05419 0.05628 Eigenvalues --- 0.05670 0.05831 0.06007 0.06860 0.06949 Eigenvalues --- 0.07565 0.07974 0.08400 0.09246 0.12738 Eigenvalues --- 0.14107 0.15109 0.15451 0.15938 0.15998 Eigenvalues --- 0.16001 0.16005 0.16005 0.16008 0.16011 Eigenvalues --- 0.16034 0.16050 0.16100 0.16586 0.17219 Eigenvalues --- 0.17553 0.19128 0.19282 0.20776 0.21893 Eigenvalues --- 0.22453 0.22779 0.22992 0.23563 0.23804 Eigenvalues --- 0.23888 0.24274 0.24756 0.24823 0.24963 Eigenvalues --- 0.25157 0.25423 0.25892 0.26056 0.27026 Eigenvalues --- 0.27507 0.28268 0.29309 0.30578 0.31478 Eigenvalues --- 0.31920 0.32683 0.33243 0.33678 0.34384 Eigenvalues --- 0.34462 0.34508 0.34581 0.34873 0.35288 Eigenvalues --- 0.35359 0.35375 0.35410 0.35541 0.35620 Eigenvalues --- 0.35667 0.35772 0.35825 0.36018 0.36186 Eigenvalues --- 0.36513 0.39869 0.41403 0.41923 0.42056 Eigenvalues --- 0.42372 0.43213 0.44676 0.45240 0.45989 Eigenvalues --- 0.46299 0.46712 0.46798 0.47174 0.47358 Eigenvalues --- 0.47862 0.48466 0.48959 0.49864 0.50622 Eigenvalues --- 0.52130 0.52975 0.54343 0.55393 0.59586 Eigenvalues --- 0.62071 0.63748 1.21930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.45975281D-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= 1.42232380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000239 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 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0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000002 0.000004 YES Predicted change in Energy=-3.647561D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590412 2 9 0 -3.561806 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399012 -1.193994 5 7 0 -2.257704 1.996759 0.867594 6 7 0 1.601003 -1.023008 0.195968 7 7 0 -2.031126 2.790964 -0.214340 8 7 0 -3.939229 3.410036 0.846563 9 7 0 8.794854 0.585938 -1.736204 10 6 0 -1.524002 -0.145535 -0.105397 11 6 0 -0.842105 -1.500612 0.250892 12 6 0 -1.428954 0.829411 1.090659 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410557 -0.969975 15 6 0 0.517612 -1.308603 0.858147 16 6 0 -3.939356 -0.824891 0.434460 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401096 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068961 3.618273 -0.171816 26 6 0 5.138435 -0.425224 1.262304 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369842 -0.126806 0.707046 29 6 0 5.359693 -0.118010 -1.501019 30 6 0 6.491487 0.029281 -0.683886 31 6 0 7.756016 0.335142 -1.261147 32 1 0 -1.480524 -1.969673 1.008034 33 1 0 -0.389165 1.150146 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120669 -1.965496 -1.733656 36 1 0 -1.752438 -2.573017 -1.398519 37 1 0 -0.343008 -3.381460 -0.694082 38 1 0 -1.068245 1.334966 -1.262875 39 1 0 -2.717908 0.173093 -2.524417 40 1 0 -5.975969 -1.371751 0.871467 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870081 2.347812 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189379 4.403929 -0.904513 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254683 -0.530758 -1.559478 47 1 0 7.242893 -0.012555 1.340620 48 1 0 5.451957 0.002717 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899539 3.420352 6.053570 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123455 4.945674 7 N 5.805217 4.562996 6.340330 2.859709 1.361132 8 N 6.986945 4.558725 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822835 9.619663 11.442431 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980549 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733423 19 C 6.533629 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432858 5.731664 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481531 3.594867 1.344255 4.997550 4.858818 24 C 3.975477 7.679928 11.131444 5.174368 6.777574 25 C 6.931790 5.059218 6.174951 4.064702 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110873 5.013986 7.064213 28 C 6.062490 10.025484 13.530545 7.443622 8.886499 29 C 6.297767 9.530181 12.338342 6.196634 8.252715 30 C 6.763562 10.392396 13.503956 7.326322 9.100901 31 C 8.182227 11.784992 14.765756 8.564215 10.371456 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544870 2.078338 34 H 3.161207 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899098 2.520742 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097474 4.559354 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954768 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400586 42 H 5.638768 2.994066 5.760114 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059362 6.590230 44 H 7.884209 6.062073 6.605315 4.668572 3.130950 45 H 4.404762 8.663039 12.625250 6.916926 7.887644 46 H 4.928187 7.581409 10.212788 4.183418 6.531878 47 H 6.755625 10.860831 14.509626 8.450186 9.722265 48 H 7.127438 10.039391 12.483882 6.422475 8.675727 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152581 13.296732 0.000000 10 C 3.259822 2.981957 4.402457 10.472506 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610216 1.545996 13 C 4.680623 3.329021 4.134867 11.886863 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944971 6.490694 8.878777 2.539554 16 C 5.549028 4.139649 4.254931 12.994704 2.566496 17 C 5.484120 3.630011 4.466134 12.256973 2.548596 18 C 1.378003 6.117712 7.906858 6.863372 4.428593 19 C 6.873237 5.025771 4.697666 14.281077 3.858724 20 C 6.819302 4.602432 4.890579 13.600096 3.841659 21 C 6.177926 2.211268 1.325443 12.736131 3.512940 22 C 2.318919 6.444850 7.937456 7.764790 4.748047 23 C 7.395724 5.194971 4.979743 14.531319 4.325136 24 C 2.452756 6.938891 8.891450 5.399630 5.567889 25 C 6.594340 1.327911 1.355664 12.344734 4.069098 26 C 3.742706 7.995433 9.863369 4.835587 6.807122 27 C 2.837662 6.985437 9.108499 4.835859 5.723330 28 C 4.879160 8.940839 10.899801 3.515417 7.935565 29 C 4.222148 8.046234 10.219011 3.514426 7.023800 30 C 5.079201 8.971193 11.071206 2.592825 8.038238 31 C 6.469308 10.144704 12.275022 1.169513 9.364056 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023740 5.500204 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016326 3.494640 38 H 3.848786 2.036295 4.122886 9.902818 1.933741 39 H 5.242533 3.558283 4.830417 11.547096 2.716357 40 H 7.615014 5.836863 5.197540 15.126458 4.719945 41 H 7.550285 5.199962 5.514554 13.995440 4.713506 42 H 6.481453 3.238620 2.156154 13.288360 3.897816 43 H 3.361987 7.264592 8.659049 7.723975 5.755724 44 H 7.321916 2.102271 2.148572 12.605181 4.910161 45 H 4.100924 8.244090 9.944819 5.638846 7.038071 46 H 2.461414 6.386158 8.548173 5.654355 5.009849 47 H 5.844840 9.812494 11.704617 3.497660 8.886343 48 H 4.854029 8.327350 10.559971 3.495583 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532046 3.406174 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048119 7.132712 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328037 8.411496 6.556731 5.516242 30 C 7.549566 8.156139 9.488589 7.656464 6.313080 31 C 8.920984 9.494155 10.794075 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222287 2.434096 2.691948 3.769566 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909761 40 H 5.172841 5.056532 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550653 6.334037 4.472175 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061323 7.840232 8.701613 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402781 4.126545 6.926037 4.114579 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779573 1.463864 9.288004 9.147658 25 C 4.568026 4.127706 7.415050 5.157370 4.759232 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197248 7.624017 2.482351 9.483590 8.982126 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524603 8.803601 3.759365 10.793570 10.149478 30 C 10.525340 9.993541 4.270568 11.838788 11.359724 31 C 11.874447 11.218541 5.693868 13.172443 12.572954 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134311 4.466916 3.700737 5.457660 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935231 5.020435 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308718 4.620113 7.163355 3.951555 5.120586 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449392 4.657381 8.148059 5.914236 5.172653 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471044 6.707827 2.674929 8.705123 8.044328 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896466 8.927525 4.628972 11.106118 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029868 2.531730 9.800536 0.000000 25 C 2.088124 7.664364 5.218828 8.242731 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261097 27 C 8.384828 3.777865 9.803626 1.404090 8.289860 28 C 10.114091 4.392372 12.197038 2.426413 10.192596 29 C 9.579974 4.954228 11.045191 2.426793 9.314977 30 C 10.391743 5.209731 12.190229 2.806806 10.224737 31 C 11.665632 6.608605 13.464072 4.230118 11.364230 32 H 4.769460 4.220625 4.865835 5.680617 5.927927 33 H 3.261237 3.777377 6.106301 4.774093 3.893347 34 H 2.649944 4.436698 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949335 5.809662 4.297977 6.363905 6.447488 37 H 6.865245 4.714024 5.933220 5.295284 7.529930 38 H 3.739665 5.586827 5.062914 5.681607 3.225951 39 H 4.610308 7.203580 3.373268 7.386106 4.186554 40 H 4.582586 8.531009 2.162926 10.015068 5.868516 41 H 5.564423 9.384363 2.145002 9.807241 5.253216 42 H 1.081376 6.874889 4.810036 8.375842 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440866 44 H 3.132702 8.506019 5.764180 8.850063 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473755 46 H 7.867662 4.051525 8.926568 2.148256 7.689508 47 H 10.908480 5.048645 13.172174 3.409699 11.036517 48 H 10.017562 5.899584 11.226756 3.410457 9.563199 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239926 6.896302 6.477624 7.221723 34 H 6.982066 6.636258 8.247132 7.956016 8.687539 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374040 7.590672 6.619822 7.638296 38 H 6.928036 5.497765 7.832146 6.594409 7.693477 39 H 8.741818 7.057599 9.649845 8.147375 9.392614 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164151 9.507906 12.112660 10.597705 11.862420 42 H 9.277615 8.870306 10.478556 10.118848 10.871318 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867538 8.766344 10.700626 9.689705 10.625694 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310838 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880723 4.030837 2.562619 3.493846 3.465918 39 H 10.551076 4.312862 4.500884 4.652464 3.456085 40 H 14.001034 4.537090 6.138491 4.707493 6.436128 41 H 13.012851 5.811814 6.567229 6.203824 5.484711 42 H 12.189146 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156876 4.585112 5.191554 5.964882 44 H 11.682632 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888203 6.745121 46 H 4.593559 5.575373 4.870776 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033269 8.215058 48 H 2.673211 8.049195 7.049605 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121042 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268494 4.182044 43 H 6.855923 5.695875 6.559565 8.255000 9.370539 44 H 7.140492 8.292068 3.747821 4.554816 6.654147 45 H 8.035053 6.819314 7.355205 9.204478 11.168080 46 H 5.409990 4.671059 4.717691 6.090843 9.582365 47 H 9.745503 8.546076 8.813002 10.685997 13.296835 48 H 7.740957 6.969438 6.783086 8.171800 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524013 0.000000 44 H 5.464227 4.165662 9.284380 0.000000 45 H 11.571161 9.171715 2.215137 10.153550 0.000000 46 H 8.520952 8.401657 4.799680 8.142853 4.297928 47 H 13.147461 11.232666 4.669134 11.548950 2.454288 48 H 10.575990 10.632245 6.335563 9.840463 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8289511450 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2346 2240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000255 -0.000004102 -0.000002067 2 9 -0.000000160 -0.000003004 -0.000001921 3 9 0.000000269 0.000001926 -0.000002318 4 8 0.000000095 0.000001880 0.000000719 5 7 -0.000000220 -0.000001546 0.000002938 6 7 0.000000003 -0.000000260 -0.000001249 7 7 -0.000000179 0.000000177 0.000004278 8 7 -0.000000373 -0.000001633 0.000005019 9 7 0.000000243 0.000003300 0.000002243 10 6 0.000000012 0.000000033 -0.000000257 11 6 0.000000082 -0.000000479 -0.000002302 12 6 -0.000000198 -0.000001860 0.000001277 13 6 0.000000111 0.000000585 -0.000000872 14 6 0.000000278 0.000001453 -0.000003745 15 6 -0.000000052 -0.000001349 -0.000001787 16 6 -0.000000012 -0.000000962 -0.000001640 17 6 0.000000217 0.000002575 -0.000000553 18 6 -0.000000092 -0.000001481 -0.000000859 19 6 -0.000000005 -0.000000576 -0.000002188 20 6 0.000000304 0.000003062 -0.000001006 21 6 -0.000000390 -0.000002563 0.000003544 22 6 -0.000000275 -0.000003620 -0.000001199 23 6 0.000000219 0.000001497 -0.000001872 24 6 -0.000000047 -0.000000488 -0.000000271 25 6 -0.000000149 -0.000000010 0.000005550 26 6 -0.000000091 -0.000001686 0.000000225 27 6 0.000000208 0.000001738 -0.000000001 28 6 -0.000000053 -0.000000709 0.000000612 29 6 0.000000336 0.000002713 0.000000853 30 6 0.000000202 0.000001501 0.000000980 31 6 -0.000000216 0.000002413 0.000001932 32 1 -0.000000018 -0.000001739 -0.000003135 33 1 -0.000000251 -0.000001946 0.000001948 34 1 -0.000000313 -0.000003367 0.000000535 35 1 0.000000345 0.000002707 -0.000002946 36 1 0.000000341 0.000002069 -0.000004138 37 1 0.000000303 0.000001044 -0.000005227 38 1 0.000000080 0.000001889 0.000002154 39 1 0.000000308 0.000003785 0.000000096 40 1 -0.000000037 -0.000001806 -0.000002791 41 1 0.000000428 0.000004656 -0.000000785 42 1 -0.000000471 -0.000004029 0.000002667 43 1 -0.000000359 -0.000004913 -0.000001076 44 1 -0.000000179 0.000001182 0.000006738 45 1 -0.000000298 -0.000003409 0.000000025 46 1 0.000000223 0.000002648 -0.000000218 47 1 -0.000000221 -0.000001688 0.000001140 48 1 0.000000305 0.000004395 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 6.79D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00402 0.00553 0.00665 Eigenvalues --- 0.00912 0.01005 0.01369 0.01427 0.01520 Eigenvalues --- 0.01589 0.01802 0.01883 0.02028 0.02042 Eigenvalues --- 0.02095 0.02117 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02342 Eigenvalues --- 0.02385 0.02461 0.02828 0.03745 0.03953 Eigenvalues --- 0.04803 0.04929 0.05007 0.05425 0.05628 Eigenvalues --- 0.05670 0.05841 0.06032 0.06859 0.06950 Eigenvalues --- 0.07575 0.07979 0.08406 0.09247 0.12745 Eigenvalues --- 0.14109 0.15100 0.15450 0.15933 0.15998 Eigenvalues --- 0.16001 0.16005 0.16008 0.16008 0.16011 Eigenvalues --- 0.16037 0.16052 0.16098 0.16591 0.17220 Eigenvalues --- 0.17551 0.19134 0.19280 0.20754 0.21893 Eigenvalues --- 0.22449 0.22796 0.23016 0.23563 0.23792 Eigenvalues --- 0.23888 0.24274 0.24749 0.24835 0.24963 Eigenvalues --- 0.25160 0.25420 0.25893 0.26056 0.27025 Eigenvalues --- 0.27484 0.28267 0.29327 0.30594 0.31434 Eigenvalues --- 0.31897 0.32661 0.33249 0.33690 0.34385 Eigenvalues --- 0.34463 0.34509 0.34582 0.34874 0.35294 Eigenvalues --- 0.35355 0.35375 0.35413 0.35542 0.35618 Eigenvalues --- 0.35669 0.35762 0.35818 0.36023 0.36193 Eigenvalues --- 0.36507 0.39688 0.41405 0.41843 0.42267 Eigenvalues --- 0.42354 0.43218 0.44651 0.45254 0.45964 Eigenvalues --- 0.46288 0.46715 0.46801 0.47208 0.47358 Eigenvalues --- 0.47866 0.48461 0.48948 0.49861 0.50572 Eigenvalues --- 0.52105 0.52975 0.54325 0.55404 0.59621 Eigenvalues --- 0.62066 0.63661 1.21866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.41582322D-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= 1.42811559D-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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.709955D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561806 -1.048580 1.718494 3 9 0 -6.947584 -0.992722 -1.522747 4 8 0 -0.807696 0.399015 -1.193992 5 7 0 -2.257706 1.996758 0.867596 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214338 8 7 0 -3.939234 3.410031 0.846564 9 7 0 8.794855 0.585933 -1.736205 10 6 0 -1.524002 -0.145533 -0.105396 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090661 13 6 0 -2.985892 -0.386697 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439155 -0.162282 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120703 20 6 0 -4.765740 -0.361195 -2.155511 21 6 0 -3.401100 2.371494 1.469982 22 6 0 2.418683 -1.092747 2.364821 23 6 0 -5.660263 -0.796006 -1.189383 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068966 3.618270 -0.171814 26 6 0 5.138435 -0.425219 1.262304 27 6 0 4.132663 -0.416419 -0.933227 28 6 0 6.369842 -0.126802 0.707046 29 6 0 5.359695 -0.118018 -1.501020 30 6 0 6.491488 0.029278 -0.683886 31 6 0 7.756017 0.335139 -1.261148 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389166 1.150147 1.201210 34 1 0 -1.756461 0.368726 2.023415 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573015 -1.398520 37 1 0 -0.343007 -3.381458 -0.694084 38 1 0 -1.068245 1.334970 -1.262873 39 1 0 -2.717907 0.173095 -2.524417 40 1 0 -5.975969 -1.371751 0.871466 41 1 0 -5.105672 -0.184808 -3.169256 42 1 0 -3.784986 1.870076 2.347813 43 1 0 3.092952 -1.056323 3.208598 44 1 0 -3.189385 4.403927 -0.904510 45 1 0 5.064074 -0.541227 2.339007 46 1 0 3.254686 -0.530769 -1.559479 47 1 0 7.242892 -0.012547 1.340620 48 1 0 5.451961 0.002705 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805216 4.562994 6.340326 2.859708 1.361132 8 N 6.986945 4.558720 5.835070 4.799647 2.196661 9 N 9.349024 12.934205 15.822835 9.619664 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980549 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542996 6.292046 9.970899 4.342447 5.733425 19 C 6.533629 2.340345 2.347552 4.869847 4.340397 20 C 7.367635 4.114592 2.357893 4.143494 4.581414 21 C 5.764912 3.432855 5.731660 4.208701 1.345602 22 C 1.710305 6.015474 10.141506 5.029914 5.801323 23 C 7.481531 3.594867 1.344255 4.997550 4.858816 24 C 3.975477 7.679929 11.131444 5.174368 6.777577 25 C 6.931789 5.059215 6.174945 4.064700 2.089932 26 C 4.687577 8.734465 12.415733 6.486080 7.792604 27 C 4.985272 8.163094 11.110874 5.013989 7.064220 28 C 6.062490 10.025485 13.530545 7.443621 8.886500 29 C 6.297767 9.530183 12.338342 6.196637 8.252722 30 C 6.763562 10.392397 13.503956 7.326323 9.100905 31 C 8.182226 11.784993 14.765756 8.564215 10.371460 32 H 2.792820 2.384303 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417861 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959788 6.899097 2.520744 5.199316 36 H 4.846250 3.913245 5.431603 3.125273 5.125759 37 H 3.964937 4.650109 7.072000 3.841592 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954769 2.578775 2.611504 5.840614 5.017205 41 H 8.320041 5.198050 2.599299 4.766037 5.400584 42 H 5.638768 2.994062 5.760110 4.855167 2.130651 43 H 2.443806 6.819550 11.099641 6.059362 6.590231 44 H 7.884209 6.062069 6.605307 4.668571 3.130949 45 H 4.404762 8.663039 12.625249 6.916923 7.887641 46 H 4.928187 7.581412 10.212789 4.183423 6.531888 47 H 6.755625 10.860831 14.509625 8.450184 9.722264 48 H 7.127438 10.039393 12.483883 6.422479 8.675736 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152586 13.296738 0.000000 10 C 3.259823 2.981956 4.402455 10.472507 0.000000 11 C 2.489960 4.477481 5.836218 10.058490 1.558256 12 C 3.662319 2.431733 3.608419 10.610219 1.545996 13 C 4.680624 3.329019 4.134863 11.886863 1.529506 14 C 2.976565 5.407595 6.876436 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254925 12.994704 2.566496 17 C 5.484120 3.630008 4.466130 12.256973 2.548596 18 C 1.378003 6.117714 7.906860 6.863371 4.428594 19 C 6.873238 5.025768 4.697659 14.281077 3.858724 20 C 6.819302 4.602429 4.890574 13.600096 3.841659 21 C 6.177928 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444851 7.937457 7.764790 4.748047 23 C 7.395724 5.194967 4.979736 14.531319 4.325136 24 C 2.452756 6.938894 8.891453 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344741 4.069096 26 C 3.742706 7.995434 9.863370 4.835586 6.807121 27 C 2.837662 6.985445 9.108507 4.835858 5.723333 28 C 4.879160 8.940841 10.899803 3.515417 7.935565 29 C 4.222148 8.046242 10.219019 3.514425 7.023803 30 C 5.079201 8.971198 11.071212 2.592825 8.038239 31 C 6.469307 10.144709 12.275028 1.169513 9.364057 32 H 3.324370 4.945808 5.917139 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752432 5.346221 7.080625 9.273421 2.816528 36 H 4.023740 5.500203 6.754208 11.015370 2.759895 37 H 3.183341 6.417064 7.837779 10.016324 3.494640 38 H 3.848787 2.036294 4.122885 9.902820 1.933741 39 H 5.242533 3.558281 4.830415 11.547095 2.716357 40 H 7.615014 5.836859 5.197533 15.126458 4.719945 41 H 7.550285 5.199959 5.514550 13.995439 4.713506 42 H 6.481455 3.238620 2.156154 13.288364 3.897815 43 H 3.361987 7.264593 8.659051 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605189 4.910160 45 H 4.100924 8.244087 9.944817 5.638845 7.038070 46 H 2.461414 6.386169 8.548183 5.654355 5.009853 47 H 5.844840 9.812494 11.704618 3.497660 8.886342 48 H 4.854029 8.327360 10.559982 3.495582 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077243 1.395180 3.820194 4.503116 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466163 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840896 5.842573 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798732 2.532046 3.406171 5.982959 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073909 2.795700 5.163879 6.528498 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504940 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048124 7.132714 5.283740 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328042 8.411498 6.556729 5.516242 30 C 7.549566 8.156141 9.488589 7.656463 6.313080 31 C 8.920983 9.494157 10.794075 8.952618 7.719314 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708969 6.203299 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234807 7.034328 45 H 6.337475 6.752513 8.532344 6.954551 4.842739 46 H 4.582765 5.550660 6.334040 4.472172 3.733834 47 H 8.292708 8.716209 10.397160 8.668251 6.865998 48 H 7.061323 7.840238 8.701615 6.855035 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402777 4.126542 6.926039 4.114575 4.740678 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779573 1.463864 9.288005 9.147658 25 C 4.568022 4.127702 7.415052 5.157364 4.759227 26 C 9.124218 9.107220 2.503324 10.490437 10.477511 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336401 10.121124 3.772413 11.691798 11.500016 29 C 9.524605 8.803602 3.759365 10.793572 10.149479 30 C 10.525341 9.993541 4.270568 11.838789 11.359724 31 C 11.874447 11.218541 5.693867 13.172443 12.572954 32 H 2.772249 3.861891 4.307416 4.004165 4.836099 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777135 4.084894 5.553129 4.932385 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620111 7.163357 3.951550 5.120583 43 H 7.563250 8.271766 2.221501 8.916544 9.540225 44 H 5.449387 4.657376 8.148061 5.914230 5.172648 45 H 9.207036 9.458916 2.733592 10.582814 10.810104 46 H 7.471047 6.707830 2.674929 8.705125 8.044330 47 H 11.248275 11.131466 4.647436 12.615585 12.512063 48 H 9.896468 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712653 8.831183 0.000000 24 C 8.029871 2.531730 9.800536 0.000000 25 C 2.088124 7.664365 5.218822 8.242734 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261098 27 C 8.384834 3.777866 9.803627 1.404090 8.289869 28 C 10.114092 4.392372 12.197037 2.426413 10.192598 29 C 9.579981 4.954228 11.045192 2.426793 9.314986 30 C 10.391747 5.209732 12.190229 2.806806 10.224742 31 C 11.665636 6.608605 13.464072 4.230117 11.364236 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774096 3.893347 34 H 2.649944 4.436698 5.188289 6.039499 4.135365 35 H 6.311417 4.899745 5.687798 4.867306 6.504631 36 H 5.949332 5.809662 4.297976 6.363904 6.447485 37 H 6.865243 4.714025 5.933220 5.295284 7.529928 38 H 3.739664 5.586827 5.062913 5.681608 3.225950 39 H 4.610307 7.203580 3.373267 7.386105 4.186551 40 H 4.582582 8.531010 2.162926 10.015069 5.868510 41 H 5.564420 9.384363 2.145002 9.807240 5.253212 42 H 1.081376 6.874890 4.810032 8.375844 3.149188 43 H 7.546219 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764173 8.850067 1.081018 45 H 8.994349 2.702394 11.292735 2.164377 9.473752 46 H 7.867671 4.051525 8.926570 2.148256 7.689520 47 H 10.908480 5.048645 13.172173 3.409699 11.036517 48 H 10.017571 5.899584 11.226758 3.410457 9.563211 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403694 0.000000 31 C 3.714524 3.714979 2.451256 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239932 6.896303 6.477630 7.221727 34 H 6.982066 6.636262 8.247132 7.956019 8.687541 35 H 6.245510 4.596862 7.173879 5.788063 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619819 7.638295 38 H 6.928035 5.497770 7.832145 6.594415 7.693479 39 H 8.741817 7.057600 9.649844 8.147377 9.392614 40 H 11.161482 10.312808 12.409513 11.648941 12.641974 41 H 11.164150 9.507907 12.112659 10.597706 11.862420 42 H 9.277616 8.870312 10.478558 10.118854 10.871322 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867539 8.766353 10.700628 9.689715 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399588 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874046 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288677 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551076 4.312862 4.500884 4.652465 3.456084 40 H 14.001035 4.537091 6.138491 4.707493 6.436128 41 H 13.012850 5.811814 6.567229 6.203825 5.484710 42 H 12.189150 4.674315 3.655761 2.544445 6.693071 43 H 6.607494 5.156876 4.585114 5.191554 5.964882 44 H 11.682639 6.870283 4.781460 5.187375 7.118569 45 H 4.579923 6.829619 5.821783 6.888201 6.745122 46 H 4.593559 5.575373 4.870785 6.225578 3.671756 47 H 2.674581 8.946448 7.721373 9.033268 8.215059 48 H 2.673210 8.049194 7.049612 8.558215 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943085 6.182243 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156892 6.977031 4.550172 5.268493 4.182039 43 H 6.855923 5.695875 6.559565 8.254999 9.370540 44 H 7.140489 8.292066 3.747820 4.554813 6.654141 45 H 8.035054 6.819317 7.355201 9.204476 11.168080 46 H 5.409988 4.671053 4.717700 6.090846 9.582366 47 H 9.745503 8.546078 8.813000 10.685995 13.296836 48 H 7.740955 6.969433 6.783093 8.171803 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033639 0.000000 43 H 10.423722 7.524014 0.000000 44 H 5.464221 4.165662 9.284381 0.000000 45 H 11.571159 9.171713 2.215138 10.153548 0.000000 46 H 8.520954 8.401664 4.799680 8.142865 4.297929 47 H 13.147459 11.232666 4.669134 11.548950 2.454288 48 H 10.575992 10.632253 6.335563 9.840477 4.959459 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290879431 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1525 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000264 -0.000004079 -0.000001997 2 9 -0.000000175 -0.000002984 -0.000001956 3 9 0.000000255 0.000001927 -0.000002325 4 8 0.000000133 0.000001734 0.000000682 5 7 -0.000000238 -0.000001553 0.000003095 6 7 0.000000062 -0.000000219 -0.000001219 7 7 -0.000000195 0.000000199 0.000004379 8 7 -0.000000330 -0.000001606 0.000005070 9 7 0.000000101 0.000003286 0.000002324 10 6 0.000000025 0.000000039 -0.000000259 11 6 0.000000044 -0.000000493 -0.000002330 12 6 -0.000000212 -0.000001858 0.000001325 13 6 0.000000076 0.000000513 -0.000000829 14 6 0.000000276 0.000001462 -0.000003742 15 6 -0.000000029 -0.000001357 -0.000001849 16 6 -0.000000008 -0.000000990 -0.000001682 17 6 0.000000237 0.000002573 -0.000000538 18 6 -0.000000064 -0.000001489 -0.000000887 19 6 0.000000044 -0.000000568 -0.000002161 20 6 0.000000312 0.000003078 -0.000001035 21 6 -0.000000373 -0.000002597 0.000003444 22 6 -0.000000244 -0.000003618 -0.000001269 23 6 0.000000197 0.000001479 -0.000001833 24 6 -0.000000053 -0.000000498 -0.000000185 25 6 -0.000000250 0.000000052 0.000005462 26 6 -0.000000248 -0.000001713 0.000000201 27 6 0.000000075 0.000001696 0.000000134 28 6 -0.000000129 -0.000000762 0.000001074 29 6 -0.000000007 0.000002669 0.000000574 30 6 -0.000000063 0.000001453 0.000001159 31 6 0.000000620 0.000002574 0.000001511 32 1 -0.000000016 -0.000001719 -0.000003146 33 1 -0.000000242 -0.000001971 0.000001950 34 1 -0.000000302 -0.000003346 0.000000528 35 1 0.000000354 0.000002710 -0.000002959 36 1 0.000000347 0.000002070 -0.000004133 37 1 0.000000306 0.000001047 -0.000005229 38 1 0.000000064 0.000001911 0.000002151 39 1 0.000000322 0.000003795 0.000000087 40 1 -0.000000034 -0.000001804 -0.000002793 41 1 0.000000423 0.000004656 -0.000000801 42 1 -0.000000432 -0.000003984 0.000002627 43 1 -0.000000376 -0.000004914 -0.000001093 44 1 -0.000000182 0.000001200 0.000006731 45 1 -0.000000278 -0.000003407 -0.000000025 46 1 0.000000248 0.000002660 -0.000000227 47 1 -0.000000137 -0.000001673 0.000001132 48 1 0.000000361 0.000004420 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006731 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00405 0.00553 0.00666 Eigenvalues --- 0.00912 0.01005 0.01369 0.01426 0.01518 Eigenvalues --- 0.01589 0.01803 0.01883 0.02028 0.02042 Eigenvalues --- 0.02094 0.02117 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02339 Eigenvalues --- 0.02386 0.02461 0.02823 0.03731 0.03955 Eigenvalues --- 0.04800 0.04930 0.05006 0.05423 0.05628 Eigenvalues --- 0.05670 0.05844 0.06047 0.06862 0.06949 Eigenvalues --- 0.07575 0.07987 0.08405 0.09247 0.12738 Eigenvalues --- 0.14106 0.15111 0.15448 0.15935 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16035 0.16051 0.16099 0.16596 0.17222 Eigenvalues --- 0.17567 0.19138 0.19283 0.20763 0.21893 Eigenvalues --- 0.22450 0.22794 0.22999 0.23567 0.23810 Eigenvalues --- 0.23890 0.24273 0.24752 0.24832 0.24963 Eigenvalues --- 0.25167 0.25430 0.25894 0.26056 0.27028 Eigenvalues --- 0.27503 0.28262 0.29336 0.30598 0.31503 Eigenvalues --- 0.31910 0.32672 0.33254 0.33717 0.34386 Eigenvalues --- 0.34464 0.34509 0.34583 0.34875 0.35296 Eigenvalues --- 0.35363 0.35380 0.35416 0.35543 0.35622 Eigenvalues --- 0.35671 0.35765 0.35819 0.36029 0.36183 Eigenvalues --- 0.36521 0.39889 0.41390 0.41908 0.42255 Eigenvalues --- 0.42447 0.43258 0.44634 0.45259 0.45974 Eigenvalues --- 0.46297 0.46712 0.46804 0.47191 0.47353 Eigenvalues --- 0.47861 0.48460 0.48936 0.49876 0.50577 Eigenvalues --- 0.52115 0.52980 0.54334 0.55396 0.59612 Eigenvalues --- 0.62063 0.63741 1.21943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.91670756D-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= 1.42390057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000384 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 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2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 0.00000 0.00000 -1.03727 D11 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D12 3.10301 -0.00000 0.00000 -0.00000 -0.00000 3.10301 D13 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 D14 -2.28157 0.00000 0.00000 0.00000 0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 0.00000 0.00000 -0.22697 D16 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D17 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D18 -2.99087 -0.00000 0.00000 -0.00000 -0.00000 -2.99087 D19 0.16094 0.00000 0.00000 -0.00000 -0.00000 0.16094 D20 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D21 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 0.00000 0.00000 3.13944 D24 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D25 3.12844 -0.00000 0.00000 -0.00000 -0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20402 0.00000 0.00000 0.00000 0.00000 1.20402 D36 1.14487 -0.00000 0.00000 0.00000 0.00000 1.14487 D37 -2.96860 -0.00000 0.00000 0.00000 0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 0.00000 0.00000 -0.00000 -0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 -0.00000 -0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 -0.00000 -0.00000 -2.90743 D42 -2.96397 -0.00000 0.00000 -0.00000 -0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 -0.00000 -0.00000 1.23258 D44 -0.86910 0.00000 0.00000 -0.00000 -0.00000 -0.86910 D45 -0.84454 -0.00000 0.00000 -0.00000 -0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 -0.00000 -0.00000 -2.93117 D47 1.25033 0.00000 0.00000 -0.00000 -0.00000 1.25033 D48 -3.05553 -0.00000 0.00000 -0.00000 -0.00000 -3.05553 D49 0.07482 -0.00000 0.00000 -0.00000 -0.00000 0.07481 D50 1.17321 0.00000 0.00000 -0.00000 -0.00000 1.17321 D51 -1.97963 0.00000 0.00000 -0.00000 -0.00000 -1.97964 D52 -0.95045 0.00000 0.00000 -0.00000 -0.00000 -0.95045 D53 2.17990 0.00000 0.00000 -0.00000 -0.00000 2.17990 D54 1.11691 -0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 -0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 -0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 0.00000 0.00000 0.00000 0.00000 -1.06861 D58 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D59 1.02299 0.00000 0.00000 0.00000 0.00000 1.02299 D60 -3.13257 -0.00000 0.00000 0.00000 0.00000 -3.13257 D61 1.05185 -0.00000 0.00000 0.00000 0.00000 1.05185 D62 -1.04097 -0.00000 0.00000 0.00000 0.00000 -1.04097 D63 1.78004 0.00000 0.00000 0.00000 0.00000 1.78004 D64 -1.35724 0.00000 0.00000 0.00000 0.00000 -1.35724 D65 -2.32874 -0.00000 0.00000 0.00000 0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 0.00000 0.00000 0.81716 D67 -0.24802 0.00000 0.00000 0.00000 0.00000 -0.24802 D68 2.89788 0.00000 0.00000 0.00000 0.00000 2.89788 D69 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 0.00000 0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13125 D72 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D73 -3.13048 -0.00000 0.00000 -0.00000 -0.00000 -3.13048 D74 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D75 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D76 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 -0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D90 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00881 D91 -0.01302 0.00000 0.00000 0.00001 0.00001 -0.01302 D92 3.12816 0.00000 0.00000 0.00001 0.00001 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.108944D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590412 2 9 0 -3.561806 -1.048581 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399012 -1.193993 5 7 0 -2.257704 1.996759 0.867594 6 7 0 1.601003 -1.023008 0.195968 7 7 0 -2.031126 2.790964 -0.214340 8 7 0 -3.939229 3.410036 0.846562 9 7 0 8.794854 0.585938 -1.736205 10 6 0 -1.524002 -0.145535 -0.105397 11 6 0 -0.842105 -1.500612 0.250892 12 6 0 -1.428954 0.829411 1.090660 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410556 -0.969975 15 6 0 0.517612 -1.308602 0.858148 16 6 0 -3.939356 -0.824891 0.434460 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401097 2.371497 1.469980 22 6 0 2.418682 -1.092748 2.364822 23 6 0 -5.660264 -0.796008 -1.189382 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068961 3.618273 -0.171817 26 6 0 5.138436 -0.425224 1.262304 27 6 0 4.132660 -0.416412 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359693 -0.118010 -1.501019 30 6 0 6.491487 0.029280 -0.683886 31 6 0 7.756016 0.335142 -1.261148 32 1 0 -1.480524 -1.969673 1.008034 33 1 0 -0.389166 1.150146 1.201208 34 1 0 -1.756462 0.368727 2.023414 35 1 0 -0.120668 -1.965496 -1.733655 36 1 0 -1.752438 -2.573017 -1.398519 37 1 0 -0.343008 -3.381460 -0.694082 38 1 0 -1.068245 1.334967 -1.262875 39 1 0 -2.717908 0.173093 -2.524417 40 1 0 -5.975970 -1.371751 0.871467 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870081 2.347811 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189379 4.403929 -0.904513 45 1 0 5.064075 -0.541238 2.339007 46 1 0 3.254683 -0.530757 -1.559478 47 1 0 7.242893 -0.012556 1.340620 48 1 0 5.451957 0.002718 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899539 3.420352 6.053570 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123455 4.945675 7 N 5.805217 4.562996 6.340330 2.859709 1.361132 8 N 6.986946 4.558725 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822835 9.619663 11.442431 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980549 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733423 19 C 6.533629 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432859 5.731663 4.208702 1.345602 22 C 1.710305 6.015474 10.141506 5.029914 5.801322 23 C 7.481531 3.594867 1.344255 4.997550 4.858818 24 C 3.975477 7.679928 11.131444 5.174368 6.777574 25 C 6.931790 5.059218 6.174950 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792605 27 C 4.985272 8.163092 11.110873 5.013985 7.064213 28 C 6.062490 10.025484 13.530545 7.443622 8.886500 29 C 6.297767 9.530181 12.338341 6.196634 8.252715 30 C 6.763562 10.392397 13.503956 7.326322 9.100901 31 C 8.182227 11.784993 14.765756 8.564215 10.371457 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544870 2.078338 34 H 3.161207 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899098 2.520742 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559354 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954768 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638769 2.994067 5.760114 4.855168 2.130651 43 H 2.443806 6.819550 11.099641 6.059362 6.590230 44 H 7.884209 6.062073 6.605314 4.668572 3.130949 45 H 4.404762 8.663039 12.625250 6.916926 7.887645 46 H 4.928187 7.581409 10.212787 4.183417 6.531878 47 H 6.755625 10.860831 14.509626 8.450187 9.722266 48 H 7.127438 10.039391 12.483881 6.422475 8.675727 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152581 13.296732 0.000000 10 C 3.259822 2.981957 4.402457 10.472506 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680623 3.329021 4.134867 11.886863 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139649 4.254931 12.994704 2.566496 17 C 5.484120 3.630010 4.466133 12.256973 2.548596 18 C 1.378003 6.117713 7.906858 6.863372 4.428593 19 C 6.873237 5.025771 4.697666 14.281077 3.858724 20 C 6.819302 4.602432 4.890579 13.600096 3.841659 21 C 6.177926 2.211268 1.325443 12.736132 3.512940 22 C 2.318919 6.444850 7.937456 7.764791 4.748047 23 C 7.395724 5.194970 4.979743 14.531319 4.325136 24 C 2.452756 6.938891 8.891450 5.399630 5.567889 25 C 6.594340 1.327911 1.355664 12.344735 4.069097 26 C 3.742705 7.995434 9.863369 4.835587 6.807122 27 C 2.837662 6.985437 9.108499 4.835859 5.723330 28 C 4.879160 8.940840 10.899802 3.515417 7.935566 29 C 4.222148 8.046234 10.219011 3.514426 7.023800 30 C 5.079201 8.971193 11.071206 2.592825 8.038238 31 C 6.469308 10.144705 12.275023 1.169513 9.364057 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068053 3.309112 3.924158 11.203222 2.202348 35 H 2.752433 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500204 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016326 3.494640 38 H 3.848786 2.036295 4.122886 9.902818 1.933741 39 H 5.242533 3.558283 4.830417 11.547096 2.716357 40 H 7.615014 5.836863 5.197540 15.126458 4.719945 41 H 7.550285 5.199961 5.514554 13.995440 4.713506 42 H 6.481454 3.238620 2.156154 13.288360 3.897817 43 H 3.361987 7.264592 8.659050 7.723975 5.755724 44 H 7.321917 2.102271 2.148572 12.605182 4.910161 45 H 4.100924 8.244091 9.944820 5.638846 7.038072 46 H 2.461414 6.386158 8.548172 5.654356 5.009848 47 H 5.844840 9.812495 11.704618 3.497660 8.886344 48 H 4.854029 8.327349 10.559971 3.495583 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532046 3.406174 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642765 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688362 8.310192 6.611987 4.721834 27 C 5.227420 6.048119 7.132712 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328037 8.411496 6.556731 5.516242 30 C 7.549566 8.156139 9.488589 7.656464 6.313080 31 C 8.920984 9.494155 10.794075 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222287 2.434096 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909761 40 H 5.172841 5.056532 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941577 2.866060 3.708971 6.203301 5.552968 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550652 6.334037 4.472175 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061323 7.840232 8.701612 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391155 8.125716 2.427414 0.000000 21 C 3.402782 4.126544 6.926038 4.114579 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779573 1.463864 9.288004 9.147658 25 C 4.568026 4.127705 7.415050 5.157370 4.759231 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197247 7.624017 2.482351 9.483589 8.982125 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524603 8.803600 3.759365 10.793570 10.149478 30 C 10.525340 9.993541 4.270568 11.838788 11.359724 31 C 11.874447 11.218541 5.693868 13.172443 12.572954 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134311 4.466916 3.700738 5.457660 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935231 5.020435 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308719 4.620112 7.163356 3.951555 5.120585 43 H 7.563250 8.271766 2.221501 8.916543 9.540225 44 H 5.449392 4.657380 8.148059 5.914236 5.172653 45 H 9.207037 9.458918 2.733592 10.582815 10.810105 46 H 7.471044 6.707827 2.674929 8.705122 8.044327 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896466 8.927525 4.628972 11.106117 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831183 0.000000 24 C 8.029868 2.531730 9.800536 0.000000 25 C 2.088124 7.664364 5.218828 8.242731 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261098 27 C 8.384828 3.777865 9.803626 1.404090 8.289860 28 C 10.114091 4.392372 12.197038 2.426413 10.192597 29 C 9.579974 4.954228 11.045191 2.426793 9.314977 30 C 10.391743 5.209732 12.190229 2.806806 10.224737 31 C 11.665632 6.608605 13.464072 4.230118 11.364230 32 H 4.769460 4.220625 4.865835 5.680617 5.927927 33 H 3.261237 3.777377 6.106301 4.774093 3.893347 34 H 2.649944 4.436699 5.188288 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949335 5.809662 4.297977 6.363904 6.447488 37 H 6.865245 4.714024 5.933220 5.295284 7.529930 38 H 3.739665 5.586828 5.062913 5.681607 3.225951 39 H 4.610308 7.203580 3.373268 7.386106 4.186553 40 H 4.582587 8.531010 2.162926 10.015068 5.868516 41 H 5.564422 9.384363 2.145002 9.807240 5.253216 42 H 1.081376 6.874890 4.810036 8.375842 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440866 44 H 3.132702 8.506019 5.764180 8.850063 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473755 46 H 7.867662 4.051525 8.926567 2.148256 7.689508 47 H 10.908481 5.048645 13.172174 3.409699 11.036518 48 H 10.017562 5.899584 11.226756 3.410457 9.563199 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239926 6.896303 6.477625 7.221724 34 H 6.982067 6.636258 8.247133 7.956016 8.687540 35 H 6.245509 4.596863 7.173879 5.788064 6.985825 36 H 7.692667 6.285048 8.740068 7.524624 8.674384 37 H 6.527863 5.374040 7.590671 6.619822 7.638296 38 H 6.928036 5.497764 7.832146 6.594409 7.693477 39 H 8.741818 7.057599 9.649845 8.147375 9.392614 40 H 11.161481 10.312807 12.409512 11.648939 12.641973 41 H 11.164151 9.507906 12.112660 10.597705 11.862420 42 H 9.277616 8.870307 10.478557 10.118848 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867538 8.766343 10.700626 9.689704 10.625695 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548182 3.310838 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842163 1.770622 38 H 8.880723 4.030837 2.562619 3.493846 3.465918 39 H 10.551076 4.312862 4.500884 4.652464 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436128 41 H 13.012850 5.811814 6.567229 6.203824 5.484711 42 H 12.189147 4.674318 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585113 5.191554 5.964882 44 H 11.682632 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821787 6.888204 6.745120 46 H 4.593559 5.575373 4.870776 6.225573 3.671758 47 H 2.674581 8.946448 7.721375 9.033270 8.215058 48 H 2.673211 8.049195 7.049605 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121042 4.650283 2.379670 0.000000 40 H 4.943085 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268494 4.182044 43 H 6.855923 5.695875 6.559565 8.255000 9.370539 44 H 7.140491 8.292068 3.747821 4.554816 6.654147 45 H 8.035053 6.819313 7.355205 9.204479 11.168080 46 H 5.409990 4.671059 4.717691 6.090842 9.582364 47 H 9.745502 8.546076 8.813003 10.685997 13.296836 48 H 7.740956 6.969438 6.783085 8.171800 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524014 0.000000 44 H 5.464226 4.165662 9.284380 0.000000 45 H 11.571161 9.171716 2.215137 10.153551 0.000000 46 H 8.520951 8.401657 4.799680 8.142852 4.297928 47 H 13.147461 11.232667 4.669134 11.548951 2.454288 48 H 10.575990 10.632245 6.335563 9.840463 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935643 0.0605517 0.0594128 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 3101.8289241758 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 4.79D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000264 -0.000004104 -0.000002028 2 9 -0.000000182 -0.000002981 -0.000002024 3 9 0.000000229 0.000001922 -0.000002336 4 8 0.000000123 0.000001877 0.000000715 5 7 -0.000000383 -0.000001569 0.000003096 6 7 0.000000026 -0.000000253 -0.000001212 7 7 -0.000000079 0.000000097 0.000004294 8 7 -0.000000334 -0.000001728 0.000005096 9 7 0.000000182 0.000003290 0.000002277 10 6 -0.000000029 0.000000026 -0.000000248 11 6 0.000000043 -0.000000474 -0.000002301 12 6 -0.000000214 -0.000001837 0.000001273 13 6 0.000000033 0.000000542 -0.000000805 14 6 0.000000278 0.000001448 -0.000003748 15 6 -0.000000027 -0.000001349 -0.000001834 16 6 0.000000002 -0.000000964 -0.000001638 17 6 0.000000302 0.000002578 -0.000000487 18 6 -0.000000112 -0.000001487 -0.000000888 19 6 0.000000091 -0.000000562 -0.000002156 20 6 0.000000276 0.000003073 -0.000001070 21 6 -0.000000275 -0.000002576 0.000003459 22 6 -0.000000244 -0.000003613 -0.000001229 23 6 0.000000201 0.000001473 -0.000001796 24 6 0.000000000 -0.000000490 -0.000000139 25 6 -0.000000272 0.000000118 0.000005510 26 6 -0.000000095 -0.000001683 0.000000127 27 6 0.000000128 0.000001721 0.000000067 28 6 -0.000000137 -0.000000743 0.000000773 29 6 0.000000281 0.000002720 0.000000712 30 6 0.000000107 0.000001470 0.000001138 31 6 0.000000045 0.000002468 0.000001793 32 1 -0.000000010 -0.000001732 -0.000003140 33 1 -0.000000243 -0.000001950 0.000001947 34 1 -0.000000299 -0.000003354 0.000000507 35 1 0.000000347 0.000002707 -0.000002949 36 1 0.000000347 0.000002070 -0.000004134 37 1 0.000000304 0.000001045 -0.000005227 38 1 0.000000081 0.000001892 0.000002145 39 1 0.000000313 0.000003790 0.000000080 40 1 -0.000000038 -0.000001803 -0.000002803 41 1 0.000000419 0.000004659 -0.000000808 42 1 -0.000000442 -0.000003990 0.000002601 43 1 -0.000000373 -0.000004913 -0.000001084 44 1 -0.000000173 0.000001200 0.000006716 45 1 -0.000000285 -0.000003402 -0.000000013 46 1 0.000000225 0.000002649 -0.000000244 47 1 -0.000000206 -0.000001681 0.000001105 48 1 0.000000333 0.000004403 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00401 0.00555 0.00664 Eigenvalues --- 0.00912 0.01005 0.01370 0.01426 0.01521 Eigenvalues --- 0.01589 0.01803 0.01883 0.02028 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02339 Eigenvalues --- 0.02387 0.02461 0.02827 0.03748 0.03957 Eigenvalues --- 0.04814 0.04941 0.05005 0.05427 0.05628 Eigenvalues --- 0.05670 0.05850 0.06071 0.06859 0.06950 Eigenvalues --- 0.07582 0.07986 0.08411 0.09246 0.12744 Eigenvalues --- 0.14101 0.15112 0.15446 0.15936 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16032 0.16052 0.16098 0.16587 0.17222 Eigenvalues --- 0.17565 0.19143 0.19285 0.20756 0.21894 Eigenvalues --- 0.22455 0.22786 0.23010 0.23570 0.23803 Eigenvalues --- 0.23893 0.24275 0.24753 0.24829 0.24963 Eigenvalues --- 0.25168 0.25429 0.25896 0.26056 0.27027 Eigenvalues --- 0.27505 0.28270 0.29354 0.30612 0.31510 Eigenvalues --- 0.31903 0.32675 0.33263 0.33731 0.34387 Eigenvalues --- 0.34463 0.34509 0.34583 0.34876 0.35293 Eigenvalues --- 0.35363 0.35377 0.35416 0.35543 0.35624 Eigenvalues --- 0.35673 0.35759 0.35826 0.36038 0.36189 Eigenvalues --- 0.36510 0.39777 0.41404 0.42001 0.42171 Eigenvalues --- 0.42431 0.43264 0.44689 0.45259 0.45979 Eigenvalues --- 0.46297 0.46718 0.46806 0.47152 0.47348 Eigenvalues --- 0.47849 0.48447 0.48991 0.49863 0.50698 Eigenvalues --- 0.52137 0.52981 0.54349 0.55379 0.59616 Eigenvalues --- 0.62043 0.63660 1.21940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.38057426D-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= 1.42379891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 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 3.31764 0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 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0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000003 0.000004 YES Predicted change in Energy=-2.958866D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455152 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031130 2.790964 -0.214339 8 7 0 -3.939233 3.410032 0.846564 9 7 0 8.794856 0.585933 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939355 -0.824890 0.434460 17 6 0 -3.439155 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401099 2.371494 1.469982 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068966 3.618271 -0.171815 26 6 0 5.138436 -0.425221 1.262304 27 6 0 4.132663 -0.416417 -0.933226 28 6 0 6.369843 -0.126805 0.707046 29 6 0 5.359695 -0.118015 -1.501019 30 6 0 6.491488 0.029278 -0.683886 31 6 0 7.756018 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965493 -1.733657 36 1 0 -1.752437 -2.573015 -1.398520 37 1 0 -0.343007 -3.381458 -0.694084 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717908 0.173094 -2.524417 40 1 0 -5.975969 -1.371751 0.871467 41 1 0 -5.105673 -0.184810 -3.169255 42 1 0 -3.784984 1.870077 2.347813 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189386 4.403927 -0.904511 45 1 0 5.064074 -0.541231 2.339007 46 1 0 3.254686 -0.530764 -1.559479 47 1 0 7.242893 -0.012552 1.340621 48 1 0 5.451961 0.002709 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899539 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805217 4.562993 6.340327 2.859708 1.361132 8 N 6.986944 4.558720 5.835071 4.799648 2.196660 9 N 9.349024 12.934205 15.822837 9.619666 11.442436 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818887 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367635 4.114592 2.357893 4.143494 4.581414 21 C 5.764912 3.432854 5.731661 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174370 6.777577 25 C 6.931790 5.059214 6.174946 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792605 27 C 4.985272 8.163093 11.110875 5.013989 7.064219 28 C 6.062490 10.025484 13.530545 7.443623 8.886501 29 C 6.297767 9.530183 12.338343 6.196637 8.252721 30 C 6.763562 10.392397 13.503957 7.326324 9.100905 31 C 8.182227 11.784993 14.765757 8.564217 10.371461 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125273 5.125759 37 H 3.964937 4.650110 7.072000 3.841591 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994062 5.760111 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590230 44 H 7.884209 6.062069 6.605308 4.668571 3.130949 45 H 4.404762 8.663038 12.625249 6.916925 7.887643 46 H 4.928188 7.581411 10.212790 4.183423 6.531885 47 H 6.755625 10.860830 14.509626 8.450187 9.722266 48 H 7.127438 10.039393 12.483884 6.422479 8.675735 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152588 13.296739 0.000000 10 C 3.259823 2.981956 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610219 1.545996 13 C 4.680624 3.329019 4.134864 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254926 12.994705 2.566496 17 C 5.484120 3.630009 4.466131 12.256975 2.548596 18 C 1.378003 6.117715 7.906860 6.863372 4.428594 19 C 6.873238 5.025768 4.697660 14.281078 3.858724 20 C 6.819302 4.602430 4.890576 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194967 4.979738 14.531321 4.325136 24 C 2.452756 6.938895 8.891453 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344743 4.069096 26 C 3.742706 7.995436 9.863371 4.835587 6.807122 27 C 2.837662 6.985444 9.108505 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046241 10.219018 3.514426 7.023803 30 C 5.079201 8.971199 11.071212 2.592825 8.038240 31 C 6.469308 10.144711 12.275029 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068052 3.309111 3.924158 11.203222 2.202348 35 H 2.752433 5.346221 7.080625 9.273422 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183341 6.417064 7.837779 10.016324 3.494640 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242534 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836859 5.197534 15.126459 4.719945 41 H 7.550286 5.199960 5.514552 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288364 3.897815 43 H 3.361987 7.264593 8.659050 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910160 45 H 4.100924 8.244090 9.944818 5.638846 7.038071 46 H 2.461414 6.386167 8.548181 5.654355 5.009852 47 H 5.844840 9.812497 11.704619 3.497660 8.886343 48 H 4.854029 8.327359 10.559980 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077243 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798733 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504941 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434952 7.672369 5.972276 29 C 6.591136 7.328040 8.411498 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708969 6.203300 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582765 5.550657 6.334040 4.472173 3.733834 47 H 8.292708 8.716210 10.397161 8.668251 6.865998 48 H 7.061324 7.840237 8.701615 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126543 6.926039 4.114575 4.740679 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568022 4.127703 7.415052 5.157365 4.759228 26 C 9.124218 9.107221 2.503324 10.490437 10.477513 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620112 7.163355 3.951551 5.120584 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449387 4.657377 8.148062 5.914231 5.172649 45 H 9.207036 9.458918 2.733592 10.582814 10.810105 46 H 7.471046 6.707830 2.674929 8.705125 8.044330 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896468 8.927528 4.628973 11.106120 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712654 8.831182 0.000000 24 C 8.029870 2.531730 9.800537 0.000000 25 C 2.088124 7.664365 5.218823 8.242735 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261100 27 C 8.384833 3.777866 9.803628 1.404090 8.289868 28 C 10.114093 4.392372 12.197038 2.426413 10.192600 29 C 9.579980 4.954228 11.045193 2.426793 9.314985 30 C 10.391747 5.209732 12.190230 2.806806 10.224743 31 C 11.665636 6.608605 13.464073 4.230118 11.364237 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774095 3.893347 34 H 2.649944 4.436697 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949333 5.809662 4.297977 6.363904 6.447486 37 H 6.865244 4.714024 5.933220 5.295283 7.529928 38 H 3.739664 5.586828 5.062913 5.681610 3.225951 39 H 4.610308 7.203580 3.373268 7.386107 4.186553 40 H 4.582582 8.531009 2.162926 10.015068 5.868510 41 H 5.564422 9.384363 2.145002 9.807241 5.253213 42 H 1.081376 6.874889 4.810034 8.375843 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764174 8.850068 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473755 46 H 7.867668 4.051525 8.926570 2.148256 7.689517 47 H 10.908481 5.048645 13.172174 3.409699 11.036520 48 H 10.017570 5.899584 11.226759 3.410457 9.563210 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239930 6.896304 6.477629 7.221726 34 H 6.982065 6.636260 8.247132 7.956018 8.687540 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374037 7.590671 6.619820 7.638295 38 H 6.928037 5.497770 7.832148 6.594415 7.693480 39 H 8.741818 7.057601 9.649846 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648941 12.641974 41 H 11.164152 9.507908 12.112661 10.597707 11.862422 42 H 9.277615 8.870310 10.478557 10.118853 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766352 10.700631 9.689714 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567229 6.203825 5.484711 42 H 12.189150 4.674315 3.655760 2.544445 6.693072 43 H 6.607495 5.156876 4.585114 5.191552 5.964882 44 H 11.682641 6.870284 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821785 6.888201 6.745121 46 H 4.593559 5.575373 4.870782 6.225576 3.671757 47 H 2.674581 8.946448 7.721375 9.033268 8.215059 48 H 2.673211 8.049195 7.049610 8.558213 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156893 6.977031 4.550172 5.268494 4.182040 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140489 8.292067 3.747821 4.554814 6.654141 45 H 8.035053 6.819315 7.355204 9.204478 11.168079 46 H 5.409989 4.671055 4.717698 6.090846 9.582366 47 H 9.745503 8.546077 8.813003 10.685998 13.296835 48 H 7.740955 6.969434 6.783092 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464223 4.165662 9.284382 0.000000 45 H 11.571160 9.171713 2.215137 10.153551 0.000000 46 H 8.520954 8.401662 4.799680 8.142863 4.297929 47 H 13.147461 11.232666 4.669134 11.548954 2.454288 48 H 10.575993 10.632251 6.335563 9.840475 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290343462 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3240 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 -0.000000266 -0.000004078 -0.000002010 2 9 -0.000000178 -0.000002981 -0.000001975 3 9 0.000000257 0.000001928 -0.000002325 4 8 0.000000140 0.000001754 0.000000677 5 7 -0.000000279 -0.000001551 0.000003120 6 7 0.000000040 -0.000000226 -0.000001227 7 7 -0.000000151 0.000000181 0.000004336 8 7 -0.000000335 -0.000001624 0.000005080 9 7 0.000000175 0.000003300 0.000002289 10 6 0.000000023 0.000000035 -0.000000253 11 6 0.000000044 -0.000000489 -0.000002322 12 6 -0.000000213 -0.000001842 0.000001317 13 6 0.000000072 0.000000520 -0.000000835 14 6 0.000000278 0.000001459 -0.000003744 15 6 -0.000000033 -0.000001361 -0.000001851 16 6 -0.000000013 -0.000000996 -0.000001643 17 6 0.000000248 0.000002575 -0.000000537 18 6 -0.000000090 -0.000001489 -0.000000893 19 6 0.000000053 -0.000000565 -0.000002166 20 6 0.000000300 0.000003077 -0.000001044 21 6 -0.000000353 -0.000002594 0.000003428 22 6 -0.000000243 -0.000003625 -0.000001242 23 6 0.000000200 0.000001477 -0.000001830 24 6 -0.000000026 -0.000000493 -0.000000173 25 6 -0.000000266 0.000000067 0.000005481 26 6 -0.000000174 -0.000001697 0.000000188 27 6 0.000000118 0.000001710 0.000000079 28 6 -0.000000104 -0.000000738 0.000000891 29 6 0.000000164 0.000002692 0.000000659 30 6 0.000000052 0.000001477 0.000001115 31 6 0.000000223 0.000002486 0.000001689 32 1 -0.000000014 -0.000001720 -0.000003145 33 1 -0.000000245 -0.000001975 0.000001947 34 1 -0.000000300 -0.000003349 0.000000533 35 1 0.000000353 0.000002709 -0.000002958 36 1 0.000000348 0.000002071 -0.000004134 37 1 0.000000305 0.000001047 -0.000005228 38 1 0.000000063 0.000001906 0.000002152 39 1 0.000000317 0.000003796 0.000000084 40 1 -0.000000039 -0.000001805 -0.000002796 41 1 0.000000426 0.000004656 -0.000000798 42 1 -0.000000439 -0.000003988 0.000002633 43 1 -0.000000370 -0.000004915 -0.000001086 44 1 -0.000000175 0.000001195 0.000006730 45 1 -0.000000289 -0.000003409 -0.000000009 46 1 0.000000235 0.000002658 -0.000000230 47 1 -0.000000177 -0.000001681 0.000001122 48 1 0.000000336 0.000004412 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000014 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= 8.12D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00403 0.00555 0.00665 Eigenvalues --- 0.00912 0.01005 0.01370 0.01425 0.01519 Eigenvalues --- 0.01589 0.01803 0.01883 0.02028 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02190 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02261 0.02271 0.02337 Eigenvalues --- 0.02388 0.02461 0.02824 0.03734 0.03958 Eigenvalues --- 0.04814 0.04946 0.05006 0.05427 0.05628 Eigenvalues --- 0.05670 0.05853 0.06085 0.06862 0.06950 Eigenvalues --- 0.07581 0.07993 0.08410 0.09247 0.12738 Eigenvalues --- 0.14102 0.15117 0.15446 0.15933 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16033 0.16053 0.16097 0.16590 0.17225 Eigenvalues --- 0.17579 0.19147 0.19283 0.20760 0.21893 Eigenvalues --- 0.22454 0.22782 0.22996 0.23574 0.23817 Eigenvalues --- 0.23894 0.24273 0.24760 0.24824 0.24963 Eigenvalues --- 0.25171 0.25439 0.25897 0.26054 0.27031 Eigenvalues --- 0.27519 0.28265 0.29363 0.30617 0.31556 Eigenvalues --- 0.31904 0.32686 0.33257 0.33754 0.34388 Eigenvalues --- 0.34465 0.34510 0.34583 0.34876 0.35297 Eigenvalues --- 0.35364 0.35378 0.35419 0.35543 0.35628 Eigenvalues --- 0.35676 0.35760 0.35840 0.36048 0.36184 Eigenvalues --- 0.36517 0.39901 0.41399 0.41933 0.42197 Eigenvalues --- 0.42451 0.43266 0.44701 0.45265 0.45994 Eigenvalues --- 0.46274 0.46720 0.46809 0.47143 0.47347 Eigenvalues --- 0.47854 0.48437 0.49003 0.49858 0.50766 Eigenvalues --- 0.52134 0.52985 0.54355 0.55377 0.59615 Eigenvalues --- 0.62049 0.63730 1.21935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.82452057D-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= 1.42342696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000206 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.641731D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522745 4 8 0 -0.807697 0.399013 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031127 2.790965 -0.214340 8 7 0 -3.939230 3.410035 0.846564 9 7 0 8.794855 0.585937 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969975 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068962 3.618272 -0.171816 26 6 0 5.138435 -0.425223 1.262304 27 6 0 4.132661 -0.416414 -0.933226 28 6 0 6.369843 -0.126806 0.707046 29 6 0 5.359693 -0.118011 -1.501019 30 6 0 6.491487 0.029280 -0.683885 31 6 0 7.756017 0.335141 -1.261147 32 1 0 -1.480524 -1.969673 1.008034 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573017 -1.398520 37 1 0 -0.343008 -3.381460 -0.694083 38 1 0 -1.068246 1.334967 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870080 2.347812 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189381 4.403929 -0.904512 45 1 0 5.064074 -0.541236 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012555 1.340621 48 1 0 5.451958 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420351 6.053570 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340329 2.859709 1.361132 8 N 6.986945 4.558723 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822836 9.619664 11.442432 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342447 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432857 5.731663 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481531 3.594866 1.344256 4.997550 4.858818 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931790 5.059217 6.174950 4.064702 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110874 5.013987 7.064215 28 C 6.062490 10.025484 13.530545 7.443623 8.886500 29 C 6.297767 9.530182 12.338342 6.196635 8.252717 30 C 6.763562 10.392396 13.503956 7.326323 9.100902 31 C 8.182227 11.784993 14.765757 8.564216 10.371458 32 H 2.792819 2.384303 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954768 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638768 2.994065 5.760114 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590230 44 H 7.884209 6.062072 6.605314 4.668572 3.130950 45 H 4.404762 8.663038 12.625250 6.916926 7.887644 46 H 4.928187 7.581409 10.212788 4.183419 6.531880 47 H 6.755625 10.860830 14.509626 8.450187 9.722266 48 H 7.127438 10.039392 12.483883 6.422477 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152583 13.296734 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329021 4.134866 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139648 4.254930 12.994704 2.566496 17 C 5.484120 3.630011 4.466134 12.256974 2.548595 18 C 1.378003 6.117713 7.906858 6.863372 4.428594 19 C 6.873237 5.025771 4.697665 14.281078 3.858724 20 C 6.819302 4.602432 4.890579 13.600097 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512940 22 C 2.318919 6.444850 7.937456 7.764790 4.748047 23 C 7.395724 5.194970 4.979742 14.531320 4.325136 24 C 2.452756 6.938892 8.891450 5.399630 5.567889 25 C 6.594340 1.327911 1.355664 12.344737 4.069097 26 C 3.742705 7.995434 9.863369 4.835587 6.807122 27 C 2.837662 6.985439 9.108501 4.835859 5.723331 28 C 4.879160 8.940841 10.899802 3.515417 7.935566 29 C 4.222148 8.046236 10.219013 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592825 8.038239 31 C 6.469308 10.144706 12.275024 1.169513 9.364057 32 H 3.324370 4.945809 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346222 7.080627 9.273423 2.816528 36 H 4.023740 5.500204 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016326 3.494640 38 H 3.848787 2.036295 4.122886 9.902820 1.933741 39 H 5.242533 3.558283 4.830418 11.547097 2.716357 40 H 7.615014 5.836862 5.197539 15.126458 4.719945 41 H 7.550286 5.199962 5.514555 13.995441 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321917 2.102271 2.148572 12.605185 4.910161 45 H 4.100924 8.244091 9.944819 5.638846 7.038071 46 H 2.461414 6.386161 8.548175 5.654356 5.009849 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327352 10.559974 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642765 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688361 8.310192 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488589 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056532 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752515 8.532345 6.954549 4.842739 46 H 4.582764 5.550654 6.334038 4.472174 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061323 7.840233 8.701614 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114578 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568025 4.127706 7.415050 5.157369 4.759231 26 C 9.124218 9.107221 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982126 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524604 8.803602 3.759365 10.793571 10.149479 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874448 11.218542 5.693868 13.172443 12.572955 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134311 4.466916 3.700738 5.457660 5.718927 34 H 2.952038 4.198983 4.728569 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308718 4.620113 7.163355 3.951554 5.120586 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449391 4.657380 8.148060 5.914235 5.172653 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896467 8.927526 4.628972 11.106119 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029868 2.531729 9.800536 0.000000 25 C 2.088124 7.664364 5.218827 8.242732 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261098 27 C 8.384829 3.777865 9.803627 1.404090 8.289862 28 C 10.114091 4.392372 12.197038 2.426413 10.192598 29 C 9.579976 4.954228 11.045192 2.426793 9.314979 30 C 10.391744 5.209731 12.190229 2.806806 10.224739 31 C 11.665633 6.608605 13.464073 4.230118 11.364232 32 H 4.769460 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777377 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504633 36 H 5.949335 5.809662 4.297977 6.363904 6.447488 37 H 6.865245 4.714024 5.933220 5.295284 7.529930 38 H 3.739665 5.586828 5.062913 5.681608 3.225951 39 H 4.610309 7.203581 3.373268 7.386106 4.186554 40 H 4.582585 8.531009 2.162926 10.015068 5.868514 41 H 5.564423 9.384363 2.145002 9.807241 5.253216 42 H 1.081376 6.874889 4.810036 8.375842 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440866 44 H 3.132702 8.506019 5.764179 8.850065 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473755 46 H 7.867664 4.051525 8.926569 2.148256 7.689511 47 H 10.908481 5.048645 13.172174 3.409699 11.036518 48 H 10.017564 5.899584 11.226757 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239927 6.896303 6.477625 7.221724 34 H 6.982065 6.636258 8.247132 7.956016 8.687539 35 H 6.245510 4.596863 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374039 7.590671 6.619822 7.638296 38 H 6.928037 5.497766 7.832147 6.594411 7.693478 39 H 8.741818 7.057600 9.649846 8.147376 9.392615 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112660 10.597706 11.862421 42 H 9.277615 8.870307 10.478556 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867539 8.766346 10.700627 9.689708 10.625697 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310838 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880724 4.030837 2.562618 3.493846 3.465918 39 H 10.551077 4.312862 4.500884 4.652464 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189147 4.674317 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585113 5.191553 5.964882 44 H 11.682635 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033269 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268495 4.182043 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140491 8.292068 3.747821 4.554816 6.654146 45 H 8.035053 6.819314 7.355205 9.204479 11.168079 46 H 5.409990 4.671058 4.717693 6.090844 9.582365 47 H 9.745503 8.546076 8.813003 10.685998 13.296835 48 H 7.740956 6.969437 6.783088 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464227 4.165662 9.284380 0.000000 45 H 11.571161 9.171714 2.215137 10.153551 0.000000 46 H 8.520953 8.401658 4.799680 8.142856 4.297928 47 H 13.147461 11.232666 4.669134 11.548951 2.454288 48 H 10.575991 10.632246 6.335563 9.840467 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8289397826 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3419 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1352 387. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000271 -0.000004104 -0.000002021 2 9 -0.000000177 -0.000002979 -0.000002018 3 9 0.000000268 0.000001927 -0.000002325 4 8 0.000000124 0.000001865 0.000000702 5 7 -0.000000395 -0.000001547 0.000003084 6 7 0.000000017 -0.000000254 -0.000001204 7 7 -0.000000066 0.000000134 0.000004269 8 7 -0.000000373 -0.000001753 0.000005164 9 7 0.000000169 0.000003285 0.000002285 10 6 0.000000004 0.000000032 -0.000000248 11 6 0.000000059 -0.000000483 -0.000002307 12 6 -0.000000207 -0.000001851 0.000001283 13 6 0.000000064 0.000000548 -0.000000793 14 6 0.000000280 0.000001456 -0.000003746 15 6 -0.000000017 -0.000001341 -0.000001851 16 6 -0.000000033 -0.000000984 -0.000001602 17 6 0.000000267 0.000002582 -0.000000542 18 6 -0.000000120 -0.000001490 -0.000000892 19 6 0.000000078 -0.000000558 -0.000002188 20 6 0.000000262 0.000003065 -0.000001047 21 6 -0.000000323 -0.000002551 0.000003470 22 6 -0.000000232 -0.000003609 -0.000001239 23 6 0.000000188 0.000001471 -0.000001801 24 6 -0.000000004 -0.000000495 -0.000000102 25 6 -0.000000201 0.000000066 0.000005480 26 6 -0.000000084 -0.000001674 0.000000141 27 6 0.000000094 0.000001708 0.000000048 28 6 -0.000000154 -0.000000739 0.000000765 29 6 0.000000301 0.000002717 0.000000700 30 6 0.000000119 0.000001472 0.000001170 31 6 0.000000092 0.000002479 0.000001761 32 1 -0.000000019 -0.000001732 -0.000003136 33 1 -0.000000243 -0.000001953 0.000001946 34 1 -0.000000302 -0.000003358 0.000000515 35 1 0.000000347 0.000002707 -0.000002948 36 1 0.000000343 0.000002069 -0.000004136 37 1 0.000000303 0.000001044 -0.000005227 38 1 0.000000079 0.000001890 0.000002153 39 1 0.000000320 0.000003792 0.000000079 40 1 -0.000000034 -0.000001803 -0.000002803 41 1 0.000000426 0.000004660 -0.000000805 42 1 -0.000000436 -0.000003982 0.000002595 43 1 -0.000000372 -0.000004914 -0.000001082 44 1 -0.000000181 0.000001215 0.000006707 45 1 -0.000000294 -0.000003403 -0.000000015 46 1 0.000000216 0.000002649 -0.000000245 47 1 -0.000000208 -0.000001682 0.000001110 48 1 0.000000325 0.000004404 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006707 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 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= 5.52D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00229 0.00397 0.00555 0.00666 Eigenvalues --- 0.00911 0.01006 0.01369 0.01425 0.01522 Eigenvalues --- 0.01590 0.01803 0.01884 0.02028 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02227 Eigenvalues --- 0.02233 0.02257 0.02261 0.02271 0.02336 Eigenvalues --- 0.02388 0.02461 0.02827 0.03755 0.03961 Eigenvalues --- 0.04823 0.04955 0.05006 0.05430 0.05628 Eigenvalues --- 0.05670 0.05857 0.06111 0.06860 0.06947 Eigenvalues --- 0.07586 0.07993 0.08413 0.09247 0.12743 Eigenvalues --- 0.14098 0.15110 0.15446 0.15931 0.15998 Eigenvalues --- 0.16002 0.16005 0.16007 0.16008 0.16011 Eigenvalues --- 0.16034 0.16053 0.16094 0.16588 0.17225 Eigenvalues --- 0.17581 0.19152 0.19286 0.20754 0.21895 Eigenvalues --- 0.22457 0.22786 0.23009 0.23576 0.23814 Eigenvalues --- 0.23897 0.24277 0.24761 0.24820 0.24962 Eigenvalues --- 0.25170 0.25437 0.25900 0.26053 0.27035 Eigenvalues --- 0.27509 0.28261 0.29377 0.30630 0.31541 Eigenvalues --- 0.31886 0.32678 0.33258 0.33772 0.34387 Eigenvalues --- 0.34466 0.34510 0.34584 0.34876 0.35299 Eigenvalues --- 0.35364 0.35375 0.35420 0.35543 0.35629 Eigenvalues --- 0.35679 0.35750 0.35856 0.36062 0.36188 Eigenvalues --- 0.36513 0.39813 0.41410 0.41936 0.42127 Eigenvalues --- 0.42470 0.43281 0.44714 0.45271 0.46003 Eigenvalues --- 0.46259 0.46724 0.46805 0.47103 0.47345 Eigenvalues --- 0.47850 0.48431 0.49039 0.49842 0.50906 Eigenvalues --- 0.52145 0.52985 0.54324 0.55351 0.59655 Eigenvalues --- 0.62038 0.63569 1.21931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.35549234D-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= 1.43657624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000826 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 3.31764 0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 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2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 -0.00000 0.00000 -0.00000 -0.00000 1.04841 D12 3.10301 0.00000 0.00000 -0.00000 -0.00000 3.10300 D13 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 D14 -2.28157 -0.00000 0.00000 -0.00000 -0.00000 -2.28157 D15 -0.22697 0.00000 0.00000 -0.00000 -0.00000 -0.22698 D16 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D17 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D18 -2.99087 0.00000 0.00000 0.00000 0.00000 -2.99087 D19 0.16094 -0.00000 0.00000 0.00000 0.00000 0.16094 D20 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D21 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D22 0.00196 -0.00000 0.00000 0.00000 0.00000 0.00196 D23 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13418 0.00000 0.00000 0.00000 0.00000 -3.13418 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D31 1.21805 -0.00000 0.00000 -0.00000 -0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 -0.00000 -0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 -0.00000 -0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 -0.00000 -0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 0.00000 0.00000 -0.00000 -0.00000 -0.92321 D39 1.28089 0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90742 -0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 0.00000 0.00000 0.00000 0.00000 1.23259 D44 -0.86910 0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 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0.00000 0.00000 3.13659 D84 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 -0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 -0.00001 -0.00001 3.13318 D90 -0.00881 -0.00000 0.00000 -0.00001 -0.00001 -0.00882 D91 -0.01302 -0.00000 0.00000 -0.00001 -0.00001 -0.01303 D92 3.12816 -0.00000 0.00000 -0.00001 -0.00001 3.12815 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.135911D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455151 2.590410 2 9 0 -3.561805 -1.048579 1.718494 3 9 0 -6.947584 -0.992722 -1.522747 4 8 0 -0.807697 0.399018 -1.193992 5 7 0 -2.257708 1.996758 0.867598 6 7 0 1.601005 -1.023007 0.195966 7 7 0 -2.031132 2.790966 -0.214334 8 7 0 -3.939237 3.410028 0.846570 9 7 0 8.794859 0.585927 -1.736204 10 6 0 -1.524002 -0.145532 -0.105397 11 6 0 -0.842104 -1.500610 0.250889 12 6 0 -1.428954 0.829412 1.090661 13 6 0 -2.985893 -0.386696 -0.485009 14 6 0 -0.760187 -2.410552 -0.969979 15 6 0 0.517612 -1.308601 0.858145 16 6 0 -3.939355 -0.824889 0.434459 17 6 0 -3.439155 -0.162281 -1.786839 18 6 0 2.690547 -0.894716 1.029831 19 6 0 -5.271809 -1.035794 0.120702 20 6 0 -4.765740 -0.361195 -2.155511 21 6 0 -3.401101 2.371491 1.469986 22 6 0 2.418682 -1.092745 2.364820 23 6 0 -5.660263 -0.796006 -1.189383 24 6 0 3.998798 -0.576507 0.455269 25 6 0 -3.068970 3.618270 -0.171809 26 6 0 5.138434 -0.425210 1.262305 27 6 0 4.132666 -0.416429 -0.933228 28 6 0 6.369841 -0.126795 0.707047 29 6 0 5.359699 -0.118029 -1.501021 30 6 0 6.491490 0.029275 -0.683886 31 6 0 7.756020 0.335134 -1.261147 32 1 0 -1.480523 -1.969672 1.008031 33 1 0 -0.389166 1.150148 1.201209 34 1 0 -1.756459 0.368724 2.023415 35 1 0 -0.120668 -1.965490 -1.733659 36 1 0 -1.752437 -2.573013 -1.398523 37 1 0 -0.343006 -3.381456 -0.694088 38 1 0 -1.068247 1.334972 -1.262872 39 1 0 -2.717908 0.173097 -2.524418 40 1 0 -5.975969 -1.371751 0.871465 41 1 0 -5.105672 -0.184808 -3.169256 42 1 0 -3.784986 1.870071 2.347816 43 1 0 3.092951 -1.056321 3.208597 44 1 0 -3.189390 4.403928 -0.904503 45 1 0 5.064070 -0.541210 2.339009 46 1 0 3.254691 -0.530785 -1.559482 47 1 0 7.242889 -0.012534 1.340623 48 1 0 5.451967 0.002685 -2.575252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497242 4.261833 6.304223 0.000000 5 N 4.899536 3.420347 6.053568 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123457 4.945678 7 N 5.805214 4.562991 6.340326 2.859709 1.361132 8 N 6.986941 4.558716 5.835069 4.799648 2.196660 9 N 9.349024 12.934206 15.822838 9.619668 11.442441 10 C 3.769695 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502995 2.910340 6.372232 2.406417 1.448891 13 C 4.964906 2.371748 4.139948 2.421681 2.835604 14 C 3.988453 4.114842 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316004 16 C 5.210841 1.356954 3.592807 3.735919 3.313192 17 C 6.203691 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292046 9.970899 4.342448 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340396 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764908 3.432850 5.731659 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029913 5.801321 23 C 7.481530 3.594866 1.344255 4.997550 4.858816 24 C 3.975477 7.679929 11.131444 5.174370 6.777578 25 C 6.931787 5.059211 6.174944 4.064701 2.089932 26 C 4.687576 8.734464 12.415732 6.486079 7.792601 27 C 4.985272 8.163096 11.110877 5.013994 7.064228 28 C 6.062490 10.025483 13.530544 7.443621 8.886498 29 C 6.297767 9.530185 12.338346 6.196643 8.252731 30 C 6.763562 10.392398 13.503958 7.326326 9.100909 31 C 8.182227 11.784995 14.765758 8.564219 10.371466 32 H 2.792820 2.384304 6.103116 3.303376 4.044293 33 H 3.169198 3.894563 7.417862 2.544868 2.078338 34 H 3.161202 2.315384 6.432463 3.354516 2.058557 35 H 4.442749 4.959789 6.899098 2.520743 5.199316 36 H 4.846251 3.913248 5.431603 3.125273 5.125759 37 H 3.964938 4.650111 7.072000 3.841592 5.918626 38 H 5.097473 4.559352 6.328689 0.973982 2.528178 39 H 6.397338 4.495214 4.500293 2.338798 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017204 41 H 8.320039 5.198050 2.599299 4.766037 5.400586 42 H 5.638763 2.994057 5.760110 4.855167 2.130650 43 H 2.443806 6.819549 11.099640 6.059362 6.590228 44 H 7.884207 6.062066 6.605307 4.668572 3.130949 45 H 4.404762 8.663035 12.625246 6.916920 7.887633 46 H 4.928188 7.581415 10.212793 4.183433 6.531901 47 H 6.755624 10.860829 14.509624 8.450183 9.722260 48 H 7.127438 10.039397 12.483888 6.422488 8.675749 6 7 8 9 10 6 N 0.000000 7 N 5.282722 0.000000 8 N 7.125262 2.269277 0.000000 9 N 7.620596 11.152594 13.296746 0.000000 10 C 3.259824 2.981957 4.402455 10.472510 0.000000 11 C 2.489960 4.477481 5.836218 10.058490 1.558256 12 C 3.662320 2.431733 3.608418 10.610222 1.545996 13 C 4.680624 3.329019 4.134862 11.886866 1.529506 14 C 2.976564 5.407595 6.876436 10.043151 2.541895 15 C 1.301454 4.944973 6.490693 8.878777 2.539554 16 C 5.549029 4.139645 4.254922 12.994706 2.566496 17 C 5.484120 3.630010 4.466131 12.256977 2.548596 18 C 1.378003 6.117716 7.906860 6.863372 4.428594 19 C 6.873238 5.025767 4.697656 14.281080 3.858724 20 C 6.819302 4.602430 4.890575 13.600100 3.841659 21 C 6.177928 2.211268 1.325443 12.736143 3.512938 22 C 2.318919 6.444850 7.937455 7.764790 4.748046 23 C 7.395724 5.194967 4.979735 14.531322 4.325136 24 C 2.452756 6.938897 8.891455 5.399630 5.567890 25 C 6.594344 1.327911 1.355664 12.344751 4.069096 26 C 3.742705 7.995431 9.863366 4.835587 6.807120 27 C 2.837662 6.985456 9.108516 4.835859 5.723337 28 C 4.879160 8.940840 10.899802 3.515417 7.935564 29 C 4.222148 8.046254 10.219030 3.514426 7.023807 30 C 5.079201 8.971204 11.071217 2.592825 8.038241 31 C 6.469308 10.144717 12.275035 1.169513 9.364060 32 H 3.324370 4.945808 5.917138 10.938253 2.137545 33 H 3.113503 2.718840 4.223248 9.658833 2.161911 34 H 4.068052 3.309111 3.924158 11.203224 2.202348 35 H 2.752432 5.346222 7.080625 9.273422 2.816528 36 H 4.023740 5.500203 6.754208 11.015370 2.759895 37 H 3.183340 6.417065 7.837778 10.016322 3.494641 38 H 3.848789 2.036295 4.122886 9.902826 1.933741 39 H 5.242534 3.558284 4.830417 11.547100 2.716357 40 H 7.615015 5.836858 5.197529 15.126460 4.719945 41 H 7.550286 5.199961 5.514551 13.995444 4.713506 42 H 6.481454 3.238620 2.156154 13.288369 3.897814 43 H 3.361987 7.264592 8.659048 7.723975 5.755723 44 H 7.321922 2.102271 2.148572 12.605201 4.910160 45 H 4.100924 8.244079 9.944807 5.638846 7.038066 46 H 2.461414 6.386186 8.548198 5.654356 5.009859 47 H 5.844840 9.812490 11.704613 3.497660 8.886340 48 H 4.854030 8.327377 10.559998 3.495583 7.401776 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077243 1.395180 3.820195 4.503116 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406170 5.982958 5.410521 22 C 3.907401 4.485808 6.150565 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050252 5.295563 3.580073 25 C 5.598262 3.472926 4.018053 6.504941 6.180488 26 C 6.160055 6.688357 8.310191 6.611989 4.721834 27 C 5.227420 6.048129 7.132718 5.283738 4.132021 28 C 7.355787 7.866556 9.434951 7.672370 5.972276 29 C 6.591137 7.328047 8.411502 6.556727 5.516242 30 C 7.549566 8.156143 9.488591 7.656463 6.313080 31 C 8.920984 9.494160 10.794078 8.952617 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893706 2.131753 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717849 3.426282 5.354811 7.007439 42 H 4.941573 2.866059 3.708968 6.203298 5.552965 43 H 4.942680 5.337534 7.144470 5.843040 3.495803 44 H 6.458192 4.456117 4.813259 7.234808 7.034329 45 H 6.337475 6.752506 8.532341 6.954553 4.842739 46 H 4.582765 5.550669 6.334046 4.472168 3.733834 47 H 8.292708 8.716205 10.397158 8.668252 6.865997 48 H 7.061324 7.840247 8.701621 6.855032 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402775 4.126543 6.926039 4.114573 4.740679 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568019 4.127703 7.415053 5.157362 4.759228 26 C 9.124217 9.107219 2.503324 10.490435 10.477511 27 C 8.197252 7.624022 2.482351 9.483593 8.982130 28 C 10.336401 10.121124 3.772413 11.691797 11.500016 29 C 9.524608 8.803606 3.759365 10.793575 10.149483 30 C 10.525342 9.993543 4.270568 11.838790 11.359726 31 C 11.874450 11.218544 5.693868 13.172445 12.572957 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952038 4.198985 4.728568 4.236824 5.201152 35 H 4.536969 3.777135 4.084894 5.553130 4.932385 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308712 4.620111 7.163355 3.951548 5.120584 43 H 7.563249 8.271765 2.221501 8.916542 9.540225 44 H 5.449385 4.657377 8.148063 5.914228 5.172648 45 H 9.207032 9.458913 2.733592 10.582811 10.810101 46 H 7.471051 6.707836 2.674929 8.705129 8.044335 47 H 11.248273 11.131465 4.647435 12.615584 12.512062 48 H 9.896473 8.927534 4.628973 11.106124 10.232797 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712652 8.831182 0.000000 24 C 8.029872 2.531729 9.800537 0.000000 25 C 2.088124 7.664364 5.218822 8.242737 0.000000 26 C 8.988232 3.009683 11.079717 1.404624 9.261095 27 C 8.384842 3.777865 9.803630 1.404090 8.289880 28 C 10.114090 4.392372 12.197037 2.426413 10.192598 29 C 9.579990 4.954228 11.045196 2.426793 9.314998 30 C 10.391751 5.209731 12.190231 2.806806 10.224749 31 C 11.665642 6.608605 13.464075 4.230118 11.364245 32 H 4.769456 4.220625 4.865834 5.680617 5.927924 33 H 3.261237 3.777377 6.106301 4.774096 3.893347 34 H 2.649944 4.436694 5.188290 6.039497 4.135365 35 H 6.311417 4.899746 5.687798 4.867306 6.504632 36 H 5.949332 5.809662 4.297977 6.363904 6.447486 37 H 6.865243 4.714025 5.933220 5.295283 7.529928 38 H 3.739665 5.586827 5.062913 5.681611 3.225951 39 H 4.610309 7.203579 3.373268 7.386107 4.186554 40 H 4.582579 8.531009 2.162926 10.015069 5.868507 41 H 5.564422 9.384362 2.145002 9.807241 5.253213 42 H 1.081376 6.874887 4.810032 8.375844 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506019 5.764173 8.850071 1.081018 45 H 8.994339 2.702394 11.292732 2.164377 9.473743 46 H 7.867683 4.051525 8.926574 2.148256 7.689537 47 H 10.908475 5.048645 13.172172 3.409699 11.036513 48 H 10.017584 5.899584 11.226763 3.410457 9.563229 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748030 5.239938 6.896301 6.477636 7.221729 34 H 6.982061 6.636264 8.247128 7.956022 8.687541 35 H 6.245511 4.596860 7.173880 5.788061 6.985824 36 H 7.692669 6.285045 8.740069 7.524621 8.674384 37 H 6.527867 5.374031 7.590673 6.619814 7.638293 38 H 6.928033 5.497778 7.832146 6.594423 7.693484 39 H 8.741816 7.057605 9.649844 8.147382 9.392617 40 H 11.161480 10.312810 12.409512 11.648943 12.641975 41 H 11.164150 9.507911 12.112659 10.597710 11.862423 42 H 9.277611 8.870318 10.478555 10.118861 10.871325 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867537 8.766366 10.700629 9.689729 10.625709 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548188 3.310839 0.000000 34 H 10.063635 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929100 2.486823 4.912201 4.842161 1.770622 38 H 8.880730 4.030837 2.562617 3.493846 3.465919 39 H 10.551080 4.312861 4.500884 4.652466 3.456083 40 H 14.001037 4.537091 6.138491 4.707494 6.436129 41 H 13.012854 5.811813 6.567229 6.203826 5.484710 42 H 12.189154 4.674313 3.655761 2.544445 6.693070 43 H 6.607494 5.156876 4.585112 5.191550 5.964883 44 H 11.682649 6.870283 4.781460 5.187376 7.118570 45 H 4.579924 6.829620 5.821775 6.888192 6.745124 46 H 4.593559 5.575372 4.870795 6.225584 3.671752 47 H 2.674581 8.946448 7.721369 9.033263 8.215060 48 H 2.673211 8.049194 7.049621 8.558220 5.969610 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716443 2.499066 4.300428 42 H 6.156891 6.977029 4.550172 5.268494 4.182036 43 H 6.855924 5.695876 6.559565 8.254999 9.370538 44 H 7.140489 8.292067 3.747822 4.554816 6.654138 45 H 8.035056 6.819321 7.355196 9.204473 11.168077 46 H 5.409984 4.671044 4.717713 6.090853 9.582370 47 H 9.745505 8.546080 8.812998 10.685994 13.296834 48 H 7.740952 6.969426 6.783105 8.171810 12.015267 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423721 7.524010 0.000000 44 H 5.464223 4.165662 9.284380 0.000000 45 H 11.571156 9.171703 2.215137 10.153539 0.000000 46 H 8.520959 8.401674 4.799680 8.142884 4.297929 47 H 13.147458 11.232661 4.669134 11.548947 2.454288 48 H 10.575998 10.632263 6.335563 9.840497 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935647 0.0605516 0.0594128 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 3101.8290690043 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2742 1895. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.93D-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 -0.000004081 -0.000002003 2 9 -0.000000199 -0.000002957 -0.000002105 3 9 0.000000286 0.000001935 -0.000002331 4 8 0.000000154 0.000001738 0.000000667 5 7 -0.000000540 -0.000001518 0.000003328 6 7 -0.000000036 -0.000000246 -0.000001211 7 7 -0.000000008 0.000000108 0.000004275 8 7 -0.000000354 -0.000001827 0.000005328 9 7 0.000000220 0.000003309 0.000002276 10 6 0.000000049 0.000000044 -0.000000260 11 6 0.000000068 -0.000000520 -0.000002301 12 6 -0.000000201 -0.000001839 0.000001310 13 6 0.000000041 0.000000481 -0.000000702 14 6 0.000000285 0.000001473 -0.000003735 15 6 0.000000003 -0.000001339 -0.000001908 16 6 -0.000000080 -0.000001035 -0.000001559 17 6 0.000000300 0.000002597 -0.000000566 18 6 -0.000000150 -0.000001490 -0.000000917 19 6 0.000000158 -0.000000531 -0.000002211 20 6 0.000000219 0.000003069 -0.000001087 21 6 -0.000000280 -0.000002551 0.000003304 22 6 -0.000000223 -0.000003626 -0.000001218 23 6 0.000000150 0.000001436 -0.000001710 24 6 0.000000058 -0.000000503 0.000000065 25 6 -0.000000271 0.000000168 0.000005381 26 6 0.000000078 -0.000001631 0.000000113 27 6 0.000000044 0.000001702 -0.000000061 28 6 -0.000000208 -0.000000726 0.000000554 29 6 0.000000575 0.000002762 0.000000746 30 6 0.000000287 0.000001512 0.000001240 31 6 -0.000000279 0.000002370 0.000001883 32 1 -0.000000012 -0.000001722 -0.000003151 33 1 -0.000000243 -0.000001972 0.000001944 34 1 -0.000000294 -0.000003341 0.000000504 35 1 0.000000350 0.000002706 -0.000002956 36 1 0.000000340 0.000002070 -0.000004139 37 1 0.000000302 0.000001049 -0.000005230 38 1 0.000000061 0.000001921 0.000002149 39 1 0.000000341 0.000003804 0.000000059 40 1 -0.000000028 -0.000001797 -0.000002815 41 1 0.000000429 0.000004663 -0.000000821 42 1 -0.000000399 -0.000003921 0.000002538 43 1 -0.000000354 -0.000004915 -0.000001069 44 1 -0.000000183 0.000001237 0.000006690 45 1 -0.000000332 -0.000003425 -0.000000019 46 1 0.000000162 0.000002653 -0.000000264 47 1 -0.000000272 -0.000001700 0.000001091 48 1 0.000000274 0.000004405 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006690 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000054 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 Trust test= 0.00D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00143 0.00228 0.00398 0.00556 0.00665 Eigenvalues --- 0.00911 0.01006 0.01372 0.01426 0.01521 Eigenvalues --- 0.01590 0.01804 0.01884 0.02027 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02227 Eigenvalues --- 0.02232 0.02257 0.02262 0.02271 0.02334 Eigenvalues --- 0.02390 0.02461 0.02823 0.03735 0.03958 Eigenvalues --- 0.04824 0.04948 0.05004 0.05429 0.05628 Eigenvalues --- 0.05670 0.05860 0.06122 0.06861 0.06943 Eigenvalues --- 0.07581 0.07999 0.08405 0.09247 0.12736 Eigenvalues --- 0.14098 0.15118 0.15450 0.15921 0.15998 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16012 Eigenvalues --- 0.16042 0.16064 0.16095 0.16591 0.17227 Eigenvalues --- 0.17592 0.19156 0.19283 0.20775 0.21892 Eigenvalues --- 0.22459 0.22801 0.22989 0.23580 0.23838 Eigenvalues --- 0.23902 0.24275 0.24761 0.24803 0.24962 Eigenvalues --- 0.25168 0.25448 0.25904 0.26049 0.27043 Eigenvalues --- 0.27520 0.28244 0.29382 0.30632 0.31580 Eigenvalues --- 0.31883 0.32660 0.33256 0.33794 0.34387 Eigenvalues --- 0.34467 0.34511 0.34583 0.34874 0.35296 Eigenvalues --- 0.35361 0.35372 0.35420 0.35542 0.35628 Eigenvalues --- 0.35682 0.35730 0.35889 0.36085 0.36194 Eigenvalues --- 0.36518 0.39910 0.41422 0.41691 0.42234 Eigenvalues --- 0.42659 0.43346 0.44814 0.45283 0.45966 Eigenvalues --- 0.46218 0.46733 0.46798 0.47080 0.47346 Eigenvalues --- 0.47848 0.48427 0.49125 0.49846 0.51374 Eigenvalues --- 0.52259 0.52998 0.54303 0.55321 0.59697 Eigenvalues --- 0.62137 0.63518 1.21900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.76471298D-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= 1.42960013D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000715 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 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0.00000 2.10404 A59 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.441077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455151 2.590410 2 9 0 -3.561804 -1.048578 1.718495 3 9 0 -6.947585 -0.992727 -1.522744 4 8 0 -0.807698 0.399015 -1.193995 5 7 0 -2.257707 1.996760 0.867595 6 7 0 1.601004 -1.023006 0.195967 7 7 0 -2.031131 2.790965 -0.214339 8 7 0 -3.939233 3.410034 0.846567 9 7 0 8.794858 0.585930 -1.736201 10 6 0 -1.524003 -0.145533 -0.105398 11 6 0 -0.842104 -1.500610 0.250890 12 6 0 -1.428954 0.829413 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760187 -2.410553 -0.969977 15 6 0 0.517612 -1.308600 0.858146 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439157 -0.162285 -1.786839 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271809 -1.035796 0.120704 20 6 0 -4.765742 -0.361199 -2.155510 21 6 0 -3.401098 2.371496 1.469984 22 6 0 2.418682 -1.092746 2.364821 23 6 0 -5.660264 -0.796010 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068967 3.618272 -0.171814 26 6 0 5.138436 -0.425222 1.262305 27 6 0 4.132663 -0.416415 -0.933226 28 6 0 6.369843 -0.126807 0.707047 29 6 0 5.359696 -0.118015 -1.501019 30 6 0 6.491489 0.029277 -0.683884 31 6 0 7.756019 0.335137 -1.261145 32 1 0 -1.480524 -1.969671 1.008032 33 1 0 -0.389166 1.150149 1.201206 34 1 0 -1.756459 0.368727 2.023413 35 1 0 -0.120667 -1.965492 -1.733658 36 1 0 -1.752436 -2.573014 -1.398522 37 1 0 -0.343006 -3.381457 -0.694085 38 1 0 -1.068248 1.334969 -1.262876 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975968 -1.371752 0.871468 41 1 0 -5.105675 -0.184814 -3.169255 42 1 0 -3.784982 1.870080 2.347815 43 1 0 3.092950 -1.056321 3.208598 44 1 0 -3.189387 4.403929 -0.904509 45 1 0 5.064074 -0.541234 2.339007 46 1 0 3.254686 -0.530761 -1.559479 47 1 0 7.242893 -0.012556 1.340622 48 1 0 5.451962 0.002710 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899538 3.420349 6.053570 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123458 4.945677 7 N 5.805216 4.562993 6.340329 2.859709 1.361132 8 N 6.986943 4.558721 5.835077 4.799650 2.196660 9 N 9.349024 12.934204 15.822839 9.619668 11.442437 10 C 3.769696 2.880054 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378135 2.386933 3.823068 12 C 3.502997 2.910340 6.372233 2.406417 1.448892 13 C 4.964906 2.371747 4.139948 2.421681 2.835606 14 C 3.988452 4.114841 6.371787 2.818886 5.004363 15 C 1.755617 4.177254 7.842039 2.980550 4.316004 16 C 5.210840 1.356954 3.592807 3.735919 3.313195 17 C 6.203692 3.617724 3.615031 2.755194 3.619851 18 C 2.542996 6.292045 9.970899 4.342449 5.733425 19 C 6.533627 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581416 21 C 5.764910 3.432855 5.731665 4.208703 1.345601 22 C 1.710305 6.015472 10.141504 5.029915 5.801322 23 C 7.481529 3.594866 1.344255 4.997550 4.858818 24 C 3.975477 7.679928 11.131445 5.174371 6.777578 25 C 6.931789 5.059214 6.174950 4.064703 2.089932 26 C 4.687576 8.734464 12.415734 6.486084 7.792607 27 C 4.985272 8.163093 11.110876 5.013990 7.064219 28 C 6.062489 10.025483 13.530546 7.443625 8.886503 29 C 6.297767 9.530183 12.338345 6.196639 8.252722 30 C 6.763562 10.392397 13.503958 7.326326 9.100907 31 C 8.182226 11.784993 14.765759 8.564219 10.371462 32 H 2.792819 2.384303 6.103114 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161203 2.315384 6.432463 3.354517 2.058557 35 H 4.442748 4.959790 6.899099 2.520742 5.199317 36 H 4.846250 3.913248 5.431602 3.125271 5.125760 37 H 3.964937 4.650110 7.071998 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528179 39 H 6.397339 4.495214 4.500293 2.338798 3.878570 40 H 6.954766 2.578775 2.611503 5.840614 5.017206 41 H 8.320039 5.198050 2.599299 4.766037 5.400587 42 H 5.638764 2.994063 5.760117 4.855169 2.130650 43 H 2.443806 6.819548 11.099639 6.059364 6.590230 44 H 7.884209 6.062069 6.605313 4.668574 3.130950 45 H 4.404762 8.663037 12.625249 6.916927 7.887645 46 H 4.928188 7.581411 10.212791 4.183423 6.531885 47 H 6.755624 10.860829 14.509626 8.450189 9.722268 48 H 7.127438 10.039393 12.483886 6.422481 8.675736 6 7 8 9 10 6 N 0.000000 7 N 5.282721 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152591 13.296741 0.000000 10 C 3.259823 2.981957 4.402457 10.472509 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610219 1.545996 13 C 4.680624 3.329020 4.134867 11.886866 1.529506 14 C 2.976565 5.407595 6.876438 10.043152 2.541895 15 C 1.301454 4.944973 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254929 12.994706 2.566496 17 C 5.484121 3.630011 4.466136 12.256977 2.548596 18 C 1.378003 6.117716 7.906860 6.863371 4.428594 19 C 6.873237 5.025769 4.697664 14.281079 3.858724 20 C 6.819303 4.602432 4.890582 13.600101 3.841659 21 C 6.177927 2.211268 1.325443 12.736138 3.512940 22 C 2.318919 6.444852 7.937455 7.764790 4.748047 23 C 7.395724 5.194969 4.979743 14.531322 4.325136 24 C 2.452756 6.938897 8.891454 5.399630 5.567891 25 C 6.594343 1.327912 1.355664 12.344746 4.069098 26 C 3.742706 7.995438 9.863372 4.835586 6.807123 27 C 2.837662 6.985445 9.108506 4.835858 5.723333 28 C 4.879160 8.940846 10.899805 3.515416 7.935567 29 C 4.222148 8.046244 10.219020 3.514425 7.023804 30 C 5.079201 8.971201 11.071213 2.592825 8.038241 31 C 6.469307 10.144713 12.275030 1.169513 9.364059 32 H 3.324370 4.945809 5.917141 10.938253 2.137545 33 H 3.113500 2.718841 4.223248 9.658830 2.161911 34 H 4.068051 3.309111 3.924158 11.203221 2.202348 35 H 2.752432 5.346222 7.080628 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015370 2.759894 37 H 3.183341 6.417065 7.837781 10.016323 3.494640 38 H 3.848789 2.036296 4.122888 9.902825 1.933741 39 H 5.242534 3.558284 4.830421 11.547101 2.716357 40 H 7.615014 5.836860 5.197537 15.126459 4.719945 41 H 7.550286 5.199962 5.514558 13.995445 4.713506 42 H 6.481454 3.238620 2.156154 13.288363 3.897817 43 H 3.361987 7.264594 8.659048 7.723974 5.755724 44 H 7.321921 2.102271 2.148573 12.605196 4.910162 45 H 4.100924 8.244093 9.944819 5.638845 7.038072 46 H 2.461414 6.386167 8.548181 5.654355 5.009852 47 H 5.844840 9.812500 11.704621 3.497659 8.886344 48 H 4.854030 8.327361 10.559982 3.495583 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897016 4.266680 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798734 2.532046 3.406174 5.982961 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050252 5.295563 3.580073 25 C 5.598264 3.472926 4.018057 6.504942 6.180489 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048122 7.132715 5.283741 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591137 7.328041 8.411500 6.556730 5.516242 30 C 7.549566 8.156142 9.488591 7.656463 6.313080 31 C 8.920984 9.494158 10.794078 8.952617 7.719314 32 H 1.095838 2.800779 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769566 3.741944 39 H 3.744631 3.893706 2.131754 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621987 5.717849 3.426282 5.354811 7.007439 42 H 4.941576 2.866059 3.708972 6.203301 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458194 4.456118 4.813263 7.234810 7.034329 45 H 6.337474 6.752515 8.532346 6.954549 4.842739 46 H 4.582765 5.550657 6.334041 4.472173 3.733834 47 H 8.292708 8.716210 10.397162 8.668249 6.865997 48 H 7.061324 7.840237 8.701617 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126547 6.926038 4.114579 4.740684 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779575 1.463864 9.288005 9.147660 25 C 4.568024 4.127707 7.415053 5.157367 4.759232 26 C 9.124218 9.107223 2.503324 10.490437 10.477514 27 C 8.197250 7.624021 2.482351 9.483591 8.982129 28 C 10.336402 10.121127 3.772413 11.691798 11.500019 29 C 9.524606 8.803605 3.759365 10.793573 10.149483 30 C 10.525342 9.993544 4.270568 11.838790 11.359727 31 C 11.874449 11.218545 5.693867 13.172444 12.572958 32 H 2.772248 3.861890 4.307416 4.004163 4.836098 33 H 4.134311 4.466916 3.700739 5.457660 5.718928 34 H 2.952038 4.198984 4.728568 4.236824 5.201152 35 H 4.536969 3.777136 4.084894 5.553131 4.932386 36 H 3.346397 2.967731 5.334200 4.130021 3.813812 37 H 4.554489 4.598187 4.284649 5.518977 5.551424 38 H 3.973563 2.852633 4.935234 5.020434 4.164762 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681078 1.082752 3.412984 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620115 7.163354 3.951556 5.120589 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657381 8.148063 5.914233 5.172654 45 H 9.207035 9.458919 2.733591 10.582814 10.810106 46 H 7.471047 6.707831 2.674929 8.705125 8.044331 47 H 11.248275 11.131469 4.647435 12.615585 12.512066 48 H 9.896469 8.927530 4.628973 11.106121 10.232794 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712658 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664366 5.218827 8.242737 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261102 27 C 8.384833 3.777866 9.803629 1.404090 8.289869 28 C 10.114093 4.392372 12.197039 2.426413 10.192603 29 C 9.579981 4.954229 11.045195 2.426793 9.314988 30 C 10.391748 5.209731 12.190231 2.806806 10.224746 31 C 11.665637 6.608604 13.464075 4.230117 11.364240 32 H 4.769459 4.220625 4.865833 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774095 3.893347 34 H 2.649944 4.436695 5.188290 6.039497 4.135365 35 H 6.311419 4.899745 5.687799 4.867306 6.504633 36 H 5.949335 5.809662 4.297976 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295283 7.529930 38 H 3.739666 5.586830 5.062913 5.681612 3.225953 39 H 4.610311 7.203581 3.373268 7.386109 4.186556 40 H 4.582585 8.531008 2.162925 10.015068 5.868512 41 H 5.564426 9.384363 2.145002 9.807243 5.253218 42 H 1.081376 6.874887 4.810039 8.375842 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506021 5.764178 8.850070 1.081018 45 H 8.994350 2.702394 11.292735 2.164376 9.473757 46 H 7.867668 4.051525 8.926571 2.148257 7.689518 47 H 10.908482 5.048644 13.172174 3.409699 11.036523 48 H 10.017570 5.899584 11.226760 3.410457 9.563212 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789137 1.384573 2.428174 0.000000 30 C 2.413498 2.413478 1.404938 1.403694 0.000000 31 C 3.714524 3.714979 2.451256 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748036 5.239930 6.896305 6.477629 7.221727 34 H 6.982064 6.636259 8.247131 7.956017 8.687539 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285047 8.740067 7.524623 8.674384 37 H 6.527863 5.374037 7.590670 6.619820 7.638294 38 H 6.928040 5.497771 7.832151 6.594417 7.693483 39 H 8.741820 7.057603 9.649848 8.147381 9.392618 40 H 11.161481 10.312808 12.409512 11.648942 12.641974 41 H 11.164153 9.507910 12.112662 10.597710 11.862424 42 H 9.277615 8.870310 10.478557 10.118852 10.871321 43 H 2.893157 4.318008 4.226084 5.310277 5.280152 44 H 9.867544 8.766354 10.700634 9.689718 10.625706 45 H 1.085485 3.404500 2.130746 3.874571 3.391293 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145965 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219388 3.060406 4.288675 4.715928 0.000000 36 H 9.944191 2.495889 4.741206 4.512594 1.773153 37 H 8.929101 2.486822 4.912200 4.842162 1.770622 38 H 8.880729 4.030837 2.562618 3.493846 3.465918 39 H 10.551081 4.312861 4.500885 4.652465 3.456084 40 H 14.001035 4.537089 6.138491 4.707494 6.436129 41 H 13.012855 5.811812 6.567230 6.203826 5.484711 42 H 12.189149 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156876 4.585114 5.191551 5.964882 44 H 11.682645 6.870285 4.781460 5.187376 7.118571 45 H 4.579923 6.829618 5.821786 6.888200 6.745120 46 H 4.593559 5.575373 4.870780 6.225574 3.671757 47 H 2.674580 8.946447 7.721376 9.033267 8.215057 48 H 2.673210 8.049195 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969741 4.805640 0.000000 39 H 3.121039 4.650281 2.379670 0.000000 40 H 4.943087 6.182243 5.997290 4.953134 0.000000 41 H 4.481428 6.247239 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550174 5.268497 4.182044 43 H 6.855923 5.695875 6.559567 8.255001 9.370537 44 H 7.140491 8.292068 3.747823 4.554819 6.654143 45 H 8.035053 6.819313 7.355207 9.204480 11.168078 46 H 5.409989 4.671056 4.717698 6.090847 9.582367 47 H 9.745502 8.546075 8.813006 10.686000 13.296835 48 H 7.740956 6.969435 6.783094 8.171806 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033646 0.000000 43 H 10.423722 7.524010 0.000000 44 H 5.464228 4.165662 9.284382 0.000000 45 H 11.571161 9.171712 2.215137 10.153554 0.000000 46 H 8.520956 8.401661 4.799680 8.142864 4.297929 47 H 13.147463 11.232666 4.669133 11.548958 2.454287 48 H 10.575996 10.632250 6.335563 9.840478 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8288838922 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000254 -0.000004110 -0.000002041 2 9 -0.000000147 -0.000003031 -0.000001817 3 9 0.000000218 0.000001917 -0.000002319 4 8 0.000000104 0.000001875 0.000000731 5 7 0.000000039 -0.000001670 0.000002826 6 7 0.000000088 -0.000000234 -0.000001219 7 7 -0.000000377 0.000000282 0.000004356 8 7 -0.000000344 -0.000001410 0.000004764 9 7 0.000000148 0.000003288 0.000002274 10 6 -0.000000036 0.000000030 -0.000000246 11 6 0.000000040 -0.000000441 -0.000002310 12 6 -0.000000181 -0.000001877 0.000001271 13 6 0.000000104 0.000000617 -0.000001032 14 6 0.000000273 0.000001432 -0.000003757 15 6 -0.000000065 -0.000001360 -0.000001785 16 6 0.000000089 -0.000000917 -0.000001695 17 6 0.000000176 0.000002554 -0.000000503 18 6 -0.000000013 -0.000001486 -0.000000866 19 6 -0.000000105 -0.000000607 -0.000002145 20 6 0.000000399 0.000003073 -0.000000970 21 6 -0.000000395 -0.000002597 0.000003595 22 6 -0.000000277 -0.000003610 -0.000001243 23 6 0.000000268 0.000001535 -0.000001993 24 6 -0.000000140 -0.000000485 -0.000000499 25 6 -0.000000166 -0.000000051 0.000005594 26 6 -0.000000405 -0.000001771 0.000000301 27 6 0.000000252 0.000001749 0.000000159 28 6 0.000000016 -0.000000755 0.000001120 29 6 -0.000000247 0.000002627 0.000000694 30 6 -0.000000110 0.000001453 0.000000880 31 6 0.000000592 0.000002592 0.000001594 32 1 -0.000000014 -0.000001737 -0.000003126 33 1 -0.000000250 -0.000001947 0.000001955 34 1 -0.000000319 -0.000003376 0.000000560 35 1 0.000000350 0.000002711 -0.000002952 36 1 0.000000355 0.000002071 -0.000004130 37 1 0.000000305 0.000001042 -0.000005228 38 1 0.000000078 0.000001886 0.000002152 39 1 0.000000280 0.000003773 0.000000135 40 1 -0.000000055 -0.000001817 -0.000002763 41 1 0.000000426 0.000004650 -0.000000762 42 1 -0.000000525 -0.000004103 0.000002779 43 1 -0.000000380 -0.000004906 -0.000001104 44 1 -0.000000175 0.000001130 0.000006794 45 1 -0.000000253 -0.000003392 0.000000029 46 1 0.000000331 0.000002658 -0.000000173 47 1 -0.000000076 -0.000001658 0.000001188 48 1 0.000000376 0.000004406 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000064 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= -2.05D-11 DEPred=-1.44D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00228 0.00399 0.00556 0.00663 Eigenvalues --- 0.00911 0.01006 0.01370 0.01426 0.01523 Eigenvalues --- 0.01590 0.01804 0.01884 0.02028 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02262 0.02271 0.02336 Eigenvalues --- 0.02389 0.02461 0.02830 0.03748 0.03963 Eigenvalues --- 0.04831 0.04965 0.05005 0.05434 0.05628 Eigenvalues --- 0.05670 0.05863 0.06146 0.06862 0.06951 Eigenvalues --- 0.07593 0.07998 0.08424 0.09248 0.12746 Eigenvalues --- 0.14106 0.15122 0.15447 0.15931 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16011 Eigenvalues --- 0.16035 0.16056 0.16095 0.16588 0.17228 Eigenvalues --- 0.17594 0.19160 0.19285 0.20756 0.21897 Eigenvalues --- 0.22458 0.22804 0.23018 0.23585 0.23794 Eigenvalues --- 0.23901 0.24278 0.24780 0.24820 0.24964 Eigenvalues --- 0.25177 0.25447 0.25913 0.26053 0.27036 Eigenvalues --- 0.27535 0.28238 0.29394 0.30654 0.31566 Eigenvalues --- 0.31901 0.32688 0.33273 0.33818 0.34388 Eigenvalues --- 0.34469 0.34508 0.34585 0.34875 0.35310 Eigenvalues --- 0.35364 0.35385 0.35442 0.35544 0.35626 Eigenvalues --- 0.35681 0.35742 0.35892 0.36093 0.36182 Eigenvalues --- 0.36523 0.39856 0.41396 0.41960 0.42395 Eigenvalues --- 0.42624 0.43228 0.44707 0.45288 0.45961 Eigenvalues --- 0.46228 0.46728 0.46798 0.47115 0.47363 Eigenvalues --- 0.47917 0.48434 0.49059 0.49800 0.50994 Eigenvalues --- 0.52131 0.52990 0.54334 0.55385 0.59660 Eigenvalues --- 0.62052 0.63730 1.21908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.34344379D-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= 1.42302082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000214 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 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0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 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0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-1.414774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590411 2 9 0 -3.561805 -1.048579 1.718494 3 9 0 -6.947584 -0.992723 -1.522746 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257706 1.996758 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031130 2.790964 -0.214338 8 7 0 -3.939233 3.410032 0.846566 9 7 0 8.794856 0.585933 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760187 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439155 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120703 20 6 0 -4.765741 -0.361196 -2.155510 21 6 0 -3.401098 2.371494 1.469983 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189382 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068966 3.618271 -0.171814 26 6 0 5.138435 -0.425220 1.262305 27 6 0 4.132663 -0.416418 -0.933226 28 6 0 6.369843 -0.126804 0.707046 29 6 0 5.359695 -0.118016 -1.501019 30 6 0 6.491488 0.029278 -0.683886 31 6 0 7.756018 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381458 -0.694084 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717908 0.173094 -2.524418 40 1 0 -5.975969 -1.371750 0.871467 41 1 0 -5.105673 -0.184810 -3.169256 42 1 0 -3.784984 1.870077 2.347814 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189386 4.403927 -0.904510 45 1 0 5.064074 -0.541230 2.339007 46 1 0 3.254686 -0.530766 -1.559479 47 1 0 7.242892 -0.012550 1.340621 48 1 0 5.451961 0.002707 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805216 4.562993 6.340326 2.859708 1.361132 8 N 6.986943 4.558720 5.835072 4.799648 2.196660 9 N 9.349024 12.934205 15.822837 9.619665 11.442436 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581414 21 C 5.764911 3.432854 5.731661 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481530 3.594866 1.344255 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931789 5.059214 6.174946 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486081 7.792604 27 C 4.985272 8.163093 11.110875 5.013989 7.064219 28 C 6.062490 10.025484 13.530545 7.443622 8.886500 29 C 6.297767 9.530183 12.338343 6.196637 8.252721 30 C 6.763562 10.392397 13.503957 7.326324 9.100905 31 C 8.182227 11.784994 14.765757 8.564217 10.371461 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161204 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125759 37 H 3.964937 4.650110 7.072000 3.841592 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638765 2.994062 5.760112 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059362 6.590229 44 H 7.884208 6.062068 6.605308 4.668572 3.130949 45 H 4.404762 8.663038 12.625249 6.916924 7.887642 46 H 4.928187 7.581411 10.212790 4.183423 6.531886 47 H 6.755625 10.860830 14.509626 8.450186 9.722265 48 H 7.127438 10.039393 12.483884 6.422479 8.675735 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152588 13.296739 0.000000 10 C 3.259823 2.981956 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329019 4.134864 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139645 4.254926 12.994705 2.566496 17 C 5.484120 3.630009 4.466132 12.256975 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697660 14.281078 3.858724 20 C 6.819302 4.602430 4.890577 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444851 7.937455 7.764791 4.748047 23 C 7.395724 5.194967 4.979738 14.531320 4.325136 24 C 2.452756 6.938895 8.891453 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344743 4.069096 26 C 3.742706 7.995435 9.863370 4.835587 6.807122 27 C 2.837662 6.985445 9.108506 4.835859 5.723332 28 C 4.879160 8.940842 10.899803 3.515417 7.935565 29 C 4.222148 8.046242 10.219019 3.514426 7.023803 30 C 5.079201 8.971199 11.071212 2.592825 8.038239 31 C 6.469308 10.144711 12.275029 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752432 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754209 11.015370 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494641 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242533 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836859 5.197534 15.126459 4.719945 41 H 7.550286 5.199960 5.514553 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288363 3.897816 43 H 3.361987 7.264593 8.659049 7.723976 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910160 45 H 4.100924 8.244089 9.944817 5.638846 7.038070 46 H 2.461414 6.386168 8.548182 5.654355 5.009852 47 H 5.844840 9.812496 11.704618 3.497661 8.886343 48 H 4.854029 8.327360 10.559981 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328040 8.411498 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337475 6.752513 8.532344 6.954550 4.842739 46 H 4.582764 5.550658 6.334040 4.472173 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061323 7.840237 8.701615 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126544 6.926038 4.114576 4.740680 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568022 4.127703 7.415052 5.157365 4.759228 26 C 9.124218 9.107221 2.503324 10.490436 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284650 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620112 7.163355 3.951552 5.120585 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449387 4.657377 8.148062 5.914230 5.172649 45 H 9.207035 9.458917 2.733592 10.582814 10.810104 46 H 7.471046 6.707830 2.674929 8.705125 8.044330 47 H 11.248275 11.131467 4.647436 12.615585 12.512064 48 H 9.896468 8.927528 4.628972 11.106120 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218823 8.242735 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261099 27 C 8.384833 3.777865 9.803627 1.404090 8.289868 28 C 10.114092 4.392372 12.197038 2.426413 10.192600 29 C 9.579980 4.954228 11.045193 2.426793 9.314986 30 C 10.391747 5.209732 12.190230 2.806806 10.224743 31 C 11.665636 6.608605 13.464073 4.230118 11.364237 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774095 3.893347 34 H 2.649944 4.436696 5.188290 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949333 5.809662 4.297977 6.363904 6.447486 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681609 3.225951 39 H 4.610309 7.203580 3.373268 7.386106 4.186553 40 H 4.582582 8.531009 2.162926 10.015068 5.868510 41 H 5.564423 9.384363 2.145002 9.807241 5.253214 42 H 1.081376 6.874888 4.810035 8.375843 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764174 8.850068 1.081018 45 H 8.994348 2.702394 11.292735 2.164377 9.473753 46 H 7.867669 4.051525 8.926570 2.148256 7.689519 47 H 10.908480 5.048645 13.172174 3.409699 11.036519 48 H 10.017570 5.899584 11.226758 3.410457 9.563211 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748034 5.239930 6.896303 6.477629 7.221726 34 H 6.982064 6.636259 8.247131 7.956017 8.687540 35 H 6.245510 4.596862 7.173879 5.788063 6.985824 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619820 7.638295 38 H 6.928036 5.497770 7.832147 6.594415 7.693480 39 H 8.741818 7.057601 9.649845 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648941 12.641974 41 H 11.164151 9.507908 12.112660 10.597707 11.862421 42 H 9.277614 8.870310 10.478557 10.118853 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766353 10.700630 9.689715 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707494 6.436129 41 H 13.012852 5.811814 6.567229 6.203826 5.484711 42 H 12.189149 4.674315 3.655760 2.544445 6.693072 43 H 6.607495 5.156876 4.585113 5.191551 5.964882 44 H 11.682641 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821784 6.888199 6.745121 46 H 4.593559 5.575372 4.870782 6.225576 3.671756 47 H 2.674581 8.946448 7.721374 9.033267 8.215059 48 H 2.673211 8.049194 7.049610 8.558212 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650282 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156893 6.977032 4.550173 5.268495 4.182040 43 H 6.855924 5.695876 6.559565 8.254999 9.370538 44 H 7.140489 8.292067 3.747821 4.554815 6.654141 45 H 8.035054 6.819316 7.355203 9.204477 11.168079 46 H 5.409988 4.671055 4.717699 6.090846 9.582366 47 H 9.745503 8.546078 8.813002 10.685997 13.296835 48 H 7.740955 6.969434 6.783092 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464223 4.165662 9.284381 0.000000 45 H 11.571160 9.171711 2.215137 10.153550 0.000000 46 H 8.520954 8.401662 4.799680 8.142864 4.297928 47 H 13.147460 11.232665 4.669134 11.548953 2.454288 48 H 10.575993 10.632251 6.335563 9.840476 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935645 0.0605516 0.0594128 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 3101.8290455212 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2561. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3321 3007. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2561. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2329 2248. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 1 cycles NFock= 1 Conv=0.97D-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 -0.000000250 -0.000004084 -0.000002021 2 9 -0.000000179 -0.000002973 -0.000001990 3 9 0.000000265 0.000001928 -0.000002328 4 8 0.000000131 0.000001751 0.000000681 5 7 -0.000000327 -0.000001524 0.000003145 6 7 0.000000008 -0.000000240 -0.000001241 7 7 -0.000000127 0.000000154 0.000004344 8 7 -0.000000284 -0.000001649 0.000005054 9 7 0.000000153 0.000003289 0.000002311 10 6 0.000000042 0.000000031 -0.000000257 11 6 0.000000054 -0.000000498 -0.000002330 12 6 -0.000000232 -0.000001822 0.000001312 13 6 0.000000091 0.000000503 -0.000000761 14 6 0.000000278 0.000001461 -0.000003736 15 6 -0.000000026 -0.000001344 -0.000001837 16 6 -0.000000078 -0.000001016 -0.000001677 17 6 0.000000259 0.000002580 -0.000000555 18 6 -0.000000113 -0.000001488 -0.000000881 19 6 0.000000100 -0.000000553 -0.000002170 20 6 0.000000253 0.000003071 -0.000001056 21 6 -0.000000338 -0.000002625 0.000003464 22 6 -0.000000268 -0.000003627 -0.000001213 23 6 0.000000199 0.000001471 -0.000001773 24 6 0.000000011 -0.000000490 -0.000000103 25 6 -0.000000316 0.000000085 0.000005512 26 6 -0.000000078 -0.000001678 0.000000138 27 6 0.000000101 0.000001710 0.000000056 28 6 -0.000000140 -0.000000737 0.000000777 29 6 0.000000324 0.000002727 0.000000689 30 6 0.000000063 0.000001469 0.000001193 31 6 0.000000124 0.000002470 0.000001723 32 1 -0.000000018 -0.000001719 -0.000003153 33 1 -0.000000248 -0.000001970 0.000001948 34 1 -0.000000302 -0.000003341 0.000000523 35 1 0.000000353 0.000002712 -0.000002958 36 1 0.000000336 0.000002069 -0.000004139 37 1 0.000000306 0.000001046 -0.000005229 38 1 0.000000060 0.000001910 0.000002148 39 1 0.000000340 0.000003803 0.000000067 40 1 -0.000000021 -0.000001798 -0.000002809 41 1 0.000000424 0.000004658 -0.000000810 42 1 -0.000000419 -0.000003972 0.000002591 43 1 -0.000000362 -0.000004919 -0.000001079 44 1 -0.000000172 0.000001204 0.000006717 45 1 -0.000000289 -0.000003411 -0.000000024 46 1 0.000000196 0.000002653 -0.000000254 47 1 -0.000000218 -0.000001689 0.000001094 48 1 0.000000337 0.000004413 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 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 DE= 5.64D-11 DEPred=-1.41D-12 R=-3.99D+01 Trust test=-3.99D+01 RLast= 6.09D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00141 0.00227 0.00402 0.00556 0.00662 Eigenvalues --- 0.00911 0.01006 0.01375 0.01425 0.01519 Eigenvalues --- 0.01590 0.01804 0.01884 0.02027 0.02042 Eigenvalues --- 0.02093 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02262 0.02271 0.02335 Eigenvalues --- 0.02391 0.02461 0.02824 0.03736 0.03961 Eigenvalues --- 0.04834 0.04965 0.05006 0.05432 0.05628 Eigenvalues --- 0.05670 0.05864 0.06159 0.06864 0.06948 Eigenvalues --- 0.07592 0.08009 0.08412 0.09248 0.12739 Eigenvalues --- 0.14112 0.15126 0.15449 0.15932 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16009 0.16011 Eigenvalues --- 0.16035 0.16056 0.16096 0.16591 0.17230 Eigenvalues --- 0.17601 0.19166 0.19284 0.20781 0.21894 Eigenvalues --- 0.22460 0.22791 0.23008 0.23592 0.23817 Eigenvalues --- 0.23905 0.24278 0.24780 0.24824 0.24964 Eigenvalues --- 0.25178 0.25456 0.25914 0.26057 0.27036 Eigenvalues --- 0.27536 0.28247 0.29401 0.30658 0.31630 Eigenvalues --- 0.31907 0.32693 0.33275 0.33844 0.34389 Eigenvalues --- 0.34469 0.34509 0.34585 0.34876 0.35310 Eigenvalues --- 0.35367 0.35382 0.35431 0.35544 0.35628 Eigenvalues --- 0.35687 0.35750 0.35882 0.36101 0.36185 Eigenvalues --- 0.36518 0.39950 0.41416 0.41912 0.42442 Eigenvalues --- 0.42522 0.43306 0.44756 0.45293 0.45985 Eigenvalues --- 0.46260 0.46727 0.46797 0.47131 0.47360 Eigenvalues --- 0.47890 0.48435 0.49078 0.49801 0.51068 Eigenvalues --- 0.52171 0.52996 0.54375 0.55345 0.59657 Eigenvalues --- 0.62077 0.63784 1.21946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.09629634D-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= 1.41257264D-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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 -0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 0.00000 0.00000 -1.03727 D11 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D12 3.10301 -0.00000 0.00000 0.00000 0.00000 3.10301 D13 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 D14 -2.28157 0.00000 0.00000 0.00000 0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 0.00000 0.00000 -0.22697 D16 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D17 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D18 -2.99087 -0.00000 0.00000 -0.00000 -0.00000 -2.99087 D19 0.16094 0.00000 0.00000 -0.00000 -0.00000 0.16094 D20 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D21 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D25 3.12844 -0.00000 0.00000 0.00000 0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 -0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20402 0.00000 0.00000 0.00000 0.00000 1.20402 D36 1.14487 -0.00000 0.00000 0.00000 0.00000 1.14487 D37 -2.96860 -0.00000 0.00000 0.00000 0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 0.00000 0.00000 -0.00000 -0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 -0.00000 -0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 -0.00000 -0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 -0.00000 -0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 -0.00000 -0.00000 1.23258 D44 -0.86910 0.00000 0.00000 -0.00000 -0.00000 -0.86910 D45 -0.84454 -0.00000 0.00000 -0.00000 -0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 -0.00000 -0.00000 -2.93117 D47 1.25033 -0.00000 0.00000 -0.00000 -0.00000 1.25033 D48 -3.05553 -0.00000 0.00000 -0.00000 -0.00000 -3.05553 D49 0.07482 -0.00000 0.00000 -0.00000 -0.00000 0.07482 D50 1.17321 0.00000 0.00000 -0.00000 -0.00000 1.17321 D51 -1.97963 0.00000 0.00000 -0.00000 -0.00000 -1.97963 D52 -0.95045 0.00000 0.00000 -0.00000 -0.00000 -0.95045 D53 2.17990 0.00000 0.00000 -0.00000 -0.00000 2.17990 D54 1.11691 0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 0.00000 0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 0.00000 0.00000 3.11581 D59 1.02299 -0.00000 0.00000 0.00000 0.00000 1.02299 D60 -3.13257 -0.00000 0.00000 0.00000 0.00000 -3.13257 D61 1.05185 -0.00000 0.00000 0.00000 0.00000 1.05185 D62 -1.04097 -0.00000 0.00000 0.00000 0.00000 -1.04097 D63 1.78004 0.00000 0.00000 0.00000 0.00000 1.78004 D64 -1.35725 0.00000 0.00000 0.00000 0.00000 -1.35724 D65 -2.32874 0.00000 0.00000 0.00000 0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 0.00000 0.00000 0.81716 D67 -0.24802 0.00000 0.00000 0.00000 0.00000 -0.24802 D68 2.89788 -0.00000 0.00000 0.00000 0.00000 2.89788 D69 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D70 3.12785 0.00000 0.00000 0.00000 0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13126 D72 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13048 -0.00000 0.00000 -0.00000 -0.00000 -3.13048 D74 0.01706 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D75 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D76 -3.13510 0.00000 0.00000 0.00000 0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 -0.00000 0.00000 -0.00000 -0.00000 0.00106 D82 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D84 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 -0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 0.00000 0.00000 0.00001 0.00001 3.13320 D90 -0.00882 0.00000 0.00000 0.00001 0.00001 -0.00881 D91 -0.01302 0.00000 0.00000 0.00001 0.00001 -0.01301 D92 3.12816 0.00000 0.00000 0.00001 0.00001 3.12817 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.115632D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590412 2 9 0 -3.561805 -1.048578 1.718496 3 9 0 -6.947585 -0.992728 -1.522743 4 8 0 -0.807698 0.399013 -1.193995 5 7 0 -2.257705 1.996761 0.867592 6 7 0 1.601004 -1.023006 0.195969 7 7 0 -2.031129 2.790964 -0.214344 8 7 0 -3.939230 3.410038 0.846561 9 7 0 8.794856 0.585936 -1.736202 10 6 0 -1.524003 -0.145534 -0.105398 11 6 0 -0.842105 -1.500611 0.250892 12 6 0 -1.428954 0.829414 1.090658 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410556 -0.969974 15 6 0 0.517612 -1.308600 0.858148 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439157 -0.162287 -1.786839 18 6 0 2.690547 -0.894716 1.029833 19 6 0 -5.271810 -1.035797 0.120705 20 6 0 -4.765742 -0.361201 -2.155510 21 6 0 -3.401096 2.371500 1.469980 22 6 0 2.418682 -1.092748 2.364822 23 6 0 -5.660264 -0.796011 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618273 -0.171820 26 6 0 5.138438 -0.425234 1.262304 27 6 0 4.132660 -0.416403 -0.933224 28 6 0 6.369845 -0.126817 0.707046 29 6 0 5.359692 -0.118001 -1.501017 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969671 1.008034 33 1 0 -0.389166 1.150149 1.201205 34 1 0 -1.756461 0.368729 2.023413 35 1 0 -0.120667 -1.965496 -1.733655 36 1 0 -1.752437 -2.573016 -1.398519 37 1 0 -0.343008 -3.381459 -0.694081 38 1 0 -1.068247 1.334966 -1.262878 39 1 0 -2.717910 0.173090 -2.524418 40 1 0 -5.975969 -1.371752 0.871470 41 1 0 -5.105674 -0.184817 -3.169255 42 1 0 -3.784981 1.870085 2.347812 43 1 0 3.092951 -1.056323 3.208599 44 1 0 -3.189383 4.403928 -0.904517 45 1 0 5.064079 -0.541256 2.339006 46 1 0 3.254681 -0.530741 -1.559476 47 1 0 7.242897 -0.012574 1.340619 48 1 0 5.451955 0.002734 -2.575246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497245 4.261834 6.304223 0.000000 5 N 4.899541 3.420351 6.053570 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805219 4.562995 6.340329 2.859709 1.361132 8 N 6.986946 4.558725 5.835079 4.799649 2.196660 9 N 9.349024 12.934204 15.822838 9.619666 11.442433 10 C 3.769698 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.503000 2.910341 6.372233 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842039 2.980550 4.316004 16 C 5.210841 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342449 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340400 20 C 7.367635 4.114592 2.357893 4.143494 4.581416 21 C 5.764914 3.432859 5.731666 4.208703 1.345602 22 C 1.710305 6.015473 10.141505 5.029916 5.801324 23 C 7.481530 3.594866 1.344255 4.997550 4.858818 24 C 3.975477 7.679928 11.131445 5.174371 6.777576 25 C 6.931792 5.059218 6.174952 4.064702 2.089932 26 C 4.687576 8.734466 12.415736 6.486087 7.792611 27 C 4.985272 8.163090 11.110873 5.013984 7.064210 28 C 6.062490 10.025485 13.530547 7.443627 8.886506 29 C 6.297767 9.530181 12.338342 6.196634 8.252713 30 C 6.763562 10.392396 13.503957 7.326325 9.100904 31 C 8.182227 11.784993 14.765758 8.564218 10.371459 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169202 3.894564 7.417862 2.544870 2.078338 34 H 3.161207 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959789 6.899099 2.520743 5.199316 36 H 4.846249 3.913247 5.431602 3.125271 5.125760 37 H 3.964936 4.650109 7.071998 3.841591 5.918626 38 H 5.097476 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017208 41 H 8.320040 5.198050 2.599299 4.766037 5.400587 42 H 5.638769 2.994068 5.760118 4.855169 2.130650 43 H 2.443806 6.819549 11.099640 6.059365 6.590232 44 H 7.884211 6.062072 6.605315 4.668572 3.130950 45 H 4.404762 8.663041 12.625252 6.916933 7.887656 46 H 4.928188 7.581407 10.212787 4.183413 6.531870 47 H 6.755624 10.860832 14.509629 8.450193 9.722275 48 H 7.127438 10.039390 12.483882 6.422473 8.675722 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296735 0.000000 10 C 3.259823 2.981957 4.402458 10.472508 0.000000 11 C 2.489960 4.477481 5.836221 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134868 11.886865 1.529506 14 C 2.976565 5.407594 6.876439 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139648 4.254932 12.994705 2.566496 17 C 5.484120 3.630010 4.466136 12.256976 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697667 14.281079 3.858724 20 C 6.819302 4.602432 4.890582 13.600099 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512941 22 C 2.318919 6.444853 7.937457 7.764790 4.748048 23 C 7.395724 5.194970 4.979746 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069098 26 C 3.742706 7.995443 9.863377 4.835586 6.807125 27 C 2.837662 6.985434 9.108495 4.835859 5.723329 28 C 4.879160 8.940849 10.899808 3.515417 7.935569 29 C 4.222148 8.046232 10.219008 3.514426 7.023800 30 C 5.079201 8.971197 11.071209 2.592825 8.038240 31 C 6.469308 10.144708 12.275025 1.169513 9.364058 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309111 3.924158 11.203221 2.202348 35 H 2.752432 5.346221 7.080628 9.273422 2.816528 36 H 4.023740 5.500202 6.754212 11.015371 2.759894 37 H 3.183343 6.417064 7.837782 10.016326 3.494640 38 H 3.848787 2.036294 4.122887 9.902822 1.933741 39 H 5.242534 3.558283 4.830420 11.547099 2.716357 40 H 7.615014 5.836862 5.197541 15.126459 4.719945 41 H 7.550286 5.199962 5.514558 13.995444 4.713506 42 H 6.481453 3.238620 2.156154 13.288360 3.897818 43 H 3.361987 7.264596 8.659051 7.723975 5.755725 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244104 9.944831 5.638846 7.038076 46 H 2.461414 6.386148 8.548163 5.654356 5.009845 47 H 5.844840 9.812507 11.704628 3.497660 8.886348 48 H 4.854029 8.327343 10.559964 3.495583 7.401765 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466163 5.897016 4.266680 2.218653 19 C 4.455927 4.380337 2.452270 4.840896 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798734 2.532046 3.406175 5.982961 5.410522 22 C 3.907401 4.485811 6.150567 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050252 5.295563 3.580073 25 C 5.598264 3.472926 4.018058 6.504942 6.180488 26 C 6.160056 6.688366 8.310195 6.611986 4.721834 27 C 5.227420 6.048116 7.132712 5.283744 4.132021 28 C 7.355787 7.866563 9.434955 7.672368 5.972276 29 C 6.591136 7.328035 8.411496 6.556732 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800779 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769566 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909762 40 H 5.172840 5.056532 3.427960 5.628001 6.493901 41 H 5.621987 5.717848 3.426282 5.354811 7.007440 42 H 4.941577 2.866060 3.708974 6.203303 5.552968 43 H 4.942680 5.337537 7.144472 5.843038 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752524 8.532350 6.954546 4.842739 46 H 4.582765 5.550645 6.334035 4.472179 3.733834 47 H 8.292708 8.716216 10.397165 8.668248 6.865998 48 H 7.061324 7.840228 8.701612 6.855041 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402783 4.126547 6.926038 4.114581 4.740684 22 C 6.650014 7.239912 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779575 1.463864 9.288005 9.147659 25 C 4.568026 4.127707 7.415052 5.157370 4.759233 26 C 9.124220 9.107225 2.503324 10.490438 10.477516 27 C 8.197247 7.624017 2.482351 9.483589 8.982126 28 C 10.336403 10.121128 3.772413 11.691799 11.500020 29 C 9.524603 8.803601 3.759365 10.793570 10.149479 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572957 32 H 2.772248 3.861890 4.307416 4.004163 4.836098 33 H 4.134311 4.466916 3.700739 5.457660 5.718928 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536969 3.777137 4.084893 5.553131 4.932387 36 H 3.346397 2.967732 5.334200 4.130020 3.813813 37 H 4.554489 4.598188 4.284649 5.518976 5.551424 38 H 3.973564 2.852633 4.935234 5.020434 4.164762 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308721 4.620116 7.163355 3.951558 5.120589 43 H 7.563249 8.271767 2.221501 8.916543 9.540226 44 H 5.449392 4.657381 8.148062 5.914236 5.172654 45 H 9.207039 9.458923 2.733592 10.582817 10.810109 46 H 7.471042 6.707825 2.674929 8.705121 8.044326 47 H 11.248278 11.131472 4.647435 12.615588 12.512069 48 H 9.896465 8.927524 4.628973 11.106117 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831660 0.000000 23 C 4.712660 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664367 5.218829 8.242734 0.000000 26 C 8.988242 3.009683 11.079720 1.404624 9.261107 27 C 8.384824 3.777866 9.803626 1.404090 8.289857 28 C 10.114097 4.392372 12.197040 2.426413 10.192606 29 C 9.579971 4.954229 11.045192 2.426793 9.314974 30 C 10.391744 5.209731 12.190230 2.806806 10.224741 31 C 11.665633 6.608605 13.464074 4.230118 11.364234 32 H 4.769461 4.220625 4.865834 5.680617 5.927927 33 H 3.261236 3.777380 6.106301 4.774094 3.893347 34 H 2.649944 4.436699 5.188289 6.039498 4.135365 35 H 6.311420 4.899744 5.687800 4.867306 6.504633 36 H 5.949336 5.809661 4.297976 6.363904 6.447487 37 H 6.865246 4.714023 5.933219 5.295284 7.529930 38 H 3.739665 5.586831 5.062913 5.681611 3.225952 39 H 4.610311 7.203582 3.373268 7.386108 4.186555 40 H 4.582588 8.531009 2.162925 10.015068 5.868516 41 H 5.564426 9.384364 2.145002 9.807242 5.253218 42 H 1.081376 6.874890 4.810040 8.375842 3.149188 43 H 7.546219 1.080706 9.799427 2.937958 8.440869 44 H 3.132702 8.506022 5.764180 8.850067 1.081018 45 H 8.994361 2.702394 11.292738 2.164377 9.473769 46 H 7.867653 4.051525 8.926566 2.148256 7.689498 47 H 10.908489 5.048645 13.172177 3.409699 11.036530 48 H 10.017556 5.899584 11.226756 3.410457 9.563192 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801514 6.139133 8.069387 7.517485 8.391148 33 H 5.748040 5.239922 6.896308 6.477621 7.221725 34 H 6.982069 6.636255 8.247135 7.956013 8.687540 35 H 6.245508 4.596865 7.173877 5.788065 6.985824 36 H 7.692666 6.285049 8.740066 7.524625 8.674384 37 H 6.527860 5.374044 7.590668 6.619826 7.638296 38 H 6.928044 5.497763 7.832153 6.594409 7.693481 39 H 8.741822 7.057599 9.649850 8.147376 9.392617 40 H 11.161482 10.312806 12.409513 11.648939 12.641973 41 H 11.164155 9.507906 12.112664 10.597706 11.862423 42 H 9.277620 8.870302 10.478560 10.118845 10.871319 43 H 2.893156 4.318008 4.226084 5.310277 5.280153 44 H 9.867549 8.766340 10.700636 9.689703 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929104 2.486822 4.912200 4.842162 1.770622 38 H 8.880727 4.030837 2.562619 3.493846 3.465918 39 H 10.551080 4.312861 4.500885 4.652465 3.456085 40 H 14.001035 4.537089 6.138491 4.707493 6.436129 41 H 13.012854 5.811813 6.567230 6.203825 5.484712 42 H 12.189147 4.674319 3.655759 2.544445 6.693075 43 H 6.607494 5.156875 4.585115 5.191554 5.964881 44 H 11.682637 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829618 5.821797 6.888210 6.745118 46 H 4.593559 5.575374 4.870767 6.225566 3.671762 47 H 2.674581 8.946447 7.721382 9.033274 8.215056 48 H 2.673211 8.049196 7.049599 8.558205 5.969617 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969741 4.805640 0.000000 39 H 3.121039 4.650281 2.379670 0.000000 40 H 4.943086 6.182242 5.997291 4.953134 0.000000 41 H 4.481429 6.247240 4.716443 2.499066 4.300428 42 H 6.156897 6.977035 4.550174 5.268497 4.182047 43 H 6.855923 5.695874 6.559568 8.255001 9.370538 44 H 7.140491 8.292068 3.747821 4.554817 6.654147 45 H 8.035050 6.819307 7.355215 9.204484 11.168081 46 H 5.409993 4.671067 4.717684 6.090840 9.582363 47 H 9.745500 8.546071 8.813012 10.686003 13.296837 48 H 7.740959 6.969443 6.783081 8.171799 12.015261 41 42 43 44 45 41 H 0.000000 42 H 6.033646 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464228 4.165662 9.284384 0.000000 45 H 11.571165 9.171723 2.215137 10.153566 0.000000 46 H 8.520950 8.401649 4.799680 8.142842 4.297928 47 H 13.147465 11.232673 4.669134 11.548965 2.454288 48 H 10.575990 10.632239 6.335563 9.840456 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8288017630 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 193. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1330 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1270 576. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000272 -0.000004109 -0.000002024 2 9 -0.000000160 -0.000003003 -0.000001913 3 9 0.000000231 0.000001922 -0.000002323 4 8 0.000000118 0.000001883 0.000000711 5 7 -0.000000175 -0.000001550 0.000002880 6 7 0.000000059 -0.000000239 -0.000001194 7 7 -0.000000225 0.000000196 0.000004347 8 7 -0.000000400 -0.000001575 0.000004993 9 7 0.000000182 0.000003297 0.000002265 10 6 -0.000000020 0.000000015 -0.000000234 11 6 0.000000033 -0.000000445 -0.000002304 12 6 -0.000000202 -0.000001879 0.000001305 13 6 0.000000069 0.000000582 -0.000000927 14 6 0.000000280 0.000001433 -0.000003758 15 6 -0.000000029 -0.000001361 -0.000001833 16 6 0.000000041 -0.000000940 -0.000001663 17 6 0.000000220 0.000002566 -0.000000510 18 6 -0.000000062 -0.000001496 -0.000000895 19 6 -0.000000020 -0.000000587 -0.000002151 20 6 0.000000343 0.000003075 -0.000001007 21 6 -0.000000357 -0.000002627 0.000003583 22 6 -0.000000245 -0.000003607 -0.000001251 23 6 0.000000236 0.000001504 -0.000001916 24 6 -0.000000079 -0.000000488 -0.000000313 25 6 -0.000000132 -0.000000014 0.000005509 26 6 -0.000000256 -0.000001726 0.000000213 27 6 0.000000179 0.000001728 0.000000130 28 6 -0.000000055 -0.000000739 0.000000946 29 6 0.000000033 0.000002668 0.000000701 30 6 0.000000019 0.000001469 0.000001001 31 6 0.000000268 0.000002510 0.000001722 32 1 -0.000000017 -0.000001727 -0.000003131 33 1 -0.000000246 -0.000001957 0.000001948 34 1 -0.000000303 -0.000003365 0.000000531 35 1 0.000000348 0.000002709 -0.000002951 36 1 0.000000355 0.000002070 -0.000004127 37 1 0.000000305 0.000001048 -0.000005228 38 1 0.000000081 0.000001882 0.000002151 39 1 0.000000300 0.000003783 0.000000113 40 1 -0.000000044 -0.000001811 -0.000002779 41 1 0.000000422 0.000004655 -0.000000787 42 1 -0.000000476 -0.000004037 0.000002674 43 1 -0.000000377 -0.000004906 -0.000001092 44 1 -0.000000185 0.000001193 0.000006737 45 1 -0.000000264 -0.000003393 0.000000004 46 1 0.000000277 0.000002655 -0.000000213 47 1 -0.000000149 -0.000001671 0.000001146 48 1 0.000000352 0.000004407 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000026 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= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00398 0.00557 0.00660 Eigenvalues --- 0.00911 0.01007 0.01371 0.01424 0.01522 Eigenvalues --- 0.01591 0.01804 0.01884 0.02027 0.02042 Eigenvalues --- 0.02094 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02262 0.02271 0.02335 Eigenvalues --- 0.02390 0.02462 0.02829 0.03755 0.03966 Eigenvalues --- 0.04840 0.04982 0.05006 0.05434 0.05628 Eigenvalues --- 0.05670 0.05867 0.06183 0.06860 0.06951 Eigenvalues --- 0.07601 0.08006 0.08424 0.09248 0.12746 Eigenvalues --- 0.14110 0.15119 0.15451 0.15936 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16009 0.16011 Eigenvalues --- 0.16031 0.16054 0.16094 0.16589 0.17231 Eigenvalues --- 0.17608 0.19171 0.19288 0.20756 0.21897 Eigenvalues --- 0.22461 0.22783 0.23026 0.23598 0.23800 Eigenvalues --- 0.23908 0.24284 0.24781 0.24835 0.24965 Eigenvalues --- 0.25178 0.25451 0.25914 0.26061 0.27039 Eigenvalues --- 0.27528 0.28255 0.29416 0.30675 0.31610 Eigenvalues --- 0.31903 0.32688 0.33274 0.33863 0.34390 Eigenvalues --- 0.34468 0.34508 0.34586 0.34877 0.35307 Eigenvalues --- 0.35368 0.35385 0.35434 0.35545 0.35628 Eigenvalues --- 0.35687 0.35758 0.35872 0.36103 0.36184 Eigenvalues --- 0.36526 0.39879 0.41403 0.41913 0.42411 Eigenvalues --- 0.42592 0.43278 0.44726 0.45299 0.45998 Eigenvalues --- 0.46269 0.46730 0.46796 0.47117 0.47358 Eigenvalues --- 0.47900 0.48435 0.49077 0.49775 0.50881 Eigenvalues --- 0.52137 0.52993 0.54353 0.55387 0.59675 Eigenvalues --- 0.62066 0.63786 1.21922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.60212271D-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= 1.42042039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000779 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 0.00000 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2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? 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=-8.524578D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048578 1.718495 3 9 0 -6.947585 -0.992721 -1.522745 4 8 0 -0.807697 0.399015 -1.193994 5 7 0 -2.257705 1.996758 0.867595 6 7 0 1.601004 -1.023008 0.195967 7 7 0 -2.031130 2.790964 -0.214339 8 7 0 -3.939233 3.410031 0.846566 9 7 0 8.794856 0.585934 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428953 0.829412 1.090659 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410555 -0.969977 15 6 0 0.517612 -1.308602 0.858146 16 6 0 -3.939356 -0.824889 0.434461 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035793 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401098 2.371493 1.469983 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796006 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068966 3.618270 -0.171814 26 6 0 5.138435 -0.425219 1.262305 27 6 0 4.132663 -0.416418 -0.933226 28 6 0 6.369842 -0.126803 0.707047 29 6 0 5.359695 -0.118016 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150148 1.201207 34 1 0 -1.756459 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752438 -2.573015 -1.398521 37 1 0 -0.343008 -3.381459 -0.694084 38 1 0 -1.068246 1.334969 -1.262875 39 1 0 -2.717908 0.173093 -2.524418 40 1 0 -5.975969 -1.371748 0.871468 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870076 2.347813 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189386 4.403927 -0.904510 45 1 0 5.064073 -0.541229 2.339008 46 1 0 3.254686 -0.530766 -1.559479 47 1 0 7.242892 -0.012549 1.340622 48 1 0 5.451961 0.002707 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420348 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805216 4.562992 6.340326 2.859709 1.361132 8 N 6.986943 4.558717 5.835070 4.799648 2.196660 9 N 9.349025 12.934205 15.822837 9.619666 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823067 12 C 3.502997 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114842 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340396 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764910 3.432852 5.731660 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801321 23 C 7.481530 3.594866 1.344256 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931789 5.059212 6.174945 4.064701 2.089932 26 C 4.687576 8.734464 12.415733 6.486081 7.792603 27 C 4.985272 8.163093 11.110875 5.013989 7.064218 28 C 6.062490 10.025483 13.530545 7.443622 8.886499 29 C 6.297767 9.530183 12.338344 6.196637 8.252721 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765758 8.564217 10.371460 32 H 2.792819 2.384304 6.103116 3.303376 4.044293 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161203 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959790 6.899099 2.520744 5.199316 36 H 4.846250 3.913248 5.431603 3.125272 5.125759 37 H 3.964937 4.650111 7.072000 3.841592 5.918626 38 H 5.097475 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017204 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638765 2.994059 5.760111 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059362 6.590229 44 H 7.884208 6.062067 6.605307 4.668572 3.130949 45 H 4.404762 8.663037 12.625249 6.916924 7.887640 46 H 4.928188 7.581411 10.212790 4.183423 6.531886 47 H 6.755625 10.860830 14.509625 8.450186 9.722264 48 H 7.127438 10.039393 12.483885 6.422480 8.675735 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152587 13.296738 0.000000 10 C 3.259823 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836218 10.058491 1.558256 12 C 3.662318 2.431733 3.608418 10.610217 1.545996 13 C 4.680624 3.329019 4.134863 11.886865 1.529506 14 C 2.976565 5.407595 6.876436 10.043153 2.541895 15 C 1.301454 4.944972 6.490693 8.878778 2.539554 16 C 5.549028 4.139645 4.254924 12.994705 2.566496 17 C 5.484120 3.630009 4.466132 12.256975 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428593 19 C 6.873238 5.025767 4.697658 14.281079 3.858724 20 C 6.819302 4.602430 4.890576 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444851 7.937455 7.764791 4.748047 23 C 7.395724 5.194967 4.979737 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399631 5.567889 25 C 6.594342 1.327911 1.355664 12.344742 4.069096 26 C 3.742705 7.995434 9.863369 4.835587 6.807121 27 C 2.837662 6.985444 9.108505 4.835859 5.723332 28 C 4.879160 8.940841 10.899802 3.515417 7.935565 29 C 4.222148 8.046242 10.219018 3.514426 7.023803 30 C 5.079201 8.971198 11.071211 2.592825 8.038239 31 C 6.469308 10.144710 12.275028 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068051 3.309111 3.924158 11.203220 2.202348 35 H 2.752433 5.346222 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183342 6.417065 7.837779 10.016326 3.494641 38 H 3.848788 2.036295 4.122886 9.902822 1.933741 39 H 5.242533 3.558283 4.830417 11.547098 2.716357 40 H 7.615015 5.836858 5.197531 15.126459 4.719945 41 H 7.550286 5.199960 5.514553 13.995442 4.713506 42 H 6.481453 3.238620 2.156154 13.288362 3.897815 43 H 3.361987 7.264592 8.659048 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910160 45 H 4.100924 8.244088 9.944815 5.638846 7.038070 46 H 2.461414 6.386168 8.548181 5.654356 5.009852 47 H 5.844840 9.812495 11.704617 3.497660 8.886342 48 H 4.854029 8.327360 10.559981 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545311 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077243 1.395180 3.820195 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895508 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410521 22 C 3.907401 4.485808 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598262 3.472926 4.018054 6.504941 6.180488 26 C 6.160055 6.688359 8.310192 6.611988 4.721834 27 C 5.227420 6.048121 7.132714 5.283741 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893706 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628003 6.493902 41 H 5.621987 5.717848 3.426282 5.354812 7.007439 42 H 4.941574 2.866059 3.708969 6.203299 5.552965 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337475 6.752512 8.532344 6.954550 4.842739 46 H 4.582765 5.550657 6.334040 4.472173 3.733834 47 H 8.292708 8.716207 10.397160 8.668251 6.865998 48 H 7.061324 7.840236 8.701616 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402776 4.126544 6.926037 4.114574 4.740680 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568020 4.127703 7.415052 5.157363 4.759228 26 C 9.124217 9.107221 2.503324 10.490436 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336401 10.121125 3.772413 11.691797 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728567 4.236824 5.201151 35 H 4.536969 3.777136 4.084894 5.553131 4.932386 36 H 3.346398 2.967732 5.334200 4.130022 3.813813 37 H 4.554490 4.598188 4.284650 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308713 4.620112 7.163354 3.951550 5.120585 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449386 4.657378 8.148062 5.914229 5.172649 45 H 9.207035 9.458917 2.733592 10.582813 10.810104 46 H 7.471047 6.707830 2.674929 8.705125 8.044331 47 H 11.248274 11.131467 4.647436 12.615585 12.512064 48 H 9.896469 8.927528 4.628973 11.106120 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712654 8.831182 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664364 5.218822 8.242734 0.000000 26 C 8.988234 3.009683 11.079718 1.404624 9.261098 27 C 8.384832 3.777865 9.803628 1.404090 8.289868 28 C 10.114090 4.392372 12.197038 2.426413 10.192599 29 C 9.579979 4.954228 11.045193 2.426793 9.314985 30 C 10.391746 5.209731 12.190230 2.806806 10.224743 31 C 11.665635 6.608605 13.464074 4.230118 11.364237 32 H 4.769457 4.220625 4.865835 5.680617 5.927924 33 H 3.261237 3.777377 6.106301 4.774093 3.893347 34 H 2.649944 4.436695 5.188290 6.039496 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504633 36 H 5.949333 5.809662 4.297977 6.363905 6.447486 37 H 6.865243 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681609 3.225951 39 H 4.610309 7.203580 3.373268 7.386106 4.186554 40 H 4.582580 8.531009 2.162926 10.015068 5.868508 41 H 5.564423 9.384363 2.145002 9.807241 5.253214 42 H 1.081376 6.874887 4.810033 8.375842 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764173 8.850068 1.081018 45 H 8.994347 2.702394 11.292734 2.164377 9.473752 46 H 7.867669 4.051525 8.926571 2.148256 7.689519 47 H 10.908479 5.048645 13.172173 3.409699 11.036518 48 H 10.017570 5.899584 11.226759 3.410457 9.563211 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748032 5.239929 6.896301 6.477627 7.221725 34 H 6.982062 6.636258 8.247129 7.956016 8.687538 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740069 7.524624 8.674385 37 H 6.527865 5.374038 7.590673 6.619821 7.638296 38 H 6.928036 5.497770 7.832147 6.594415 7.693480 39 H 8.741818 7.057601 9.649845 8.147378 9.392616 40 H 11.161481 10.312809 12.409512 11.648941 12.641974 41 H 11.164151 9.507908 12.112660 10.597708 11.862422 42 H 9.277613 8.870309 10.478555 10.118852 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766353 10.700629 9.689715 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063632 2.564224 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912201 4.842161 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707494 6.436130 41 H 13.012853 5.811813 6.567229 6.203826 5.484711 42 H 12.189148 4.674314 3.655760 2.544445 6.693071 43 H 6.607495 5.156875 4.585112 5.191550 5.964882 44 H 11.682641 6.870283 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821782 6.888198 6.745122 46 H 4.593559 5.575373 4.870781 6.225575 3.671757 47 H 2.674581 8.946448 7.721372 9.033265 8.215059 48 H 2.673211 8.049195 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247240 4.716443 2.499066 4.300428 42 H 6.156892 6.977030 4.550173 5.268495 4.182038 43 H 6.855924 5.695876 6.559566 8.254999 9.370538 44 H 7.140489 8.292067 3.747821 4.554816 6.654139 45 H 8.035054 6.819316 7.355203 9.204477 11.168078 46 H 5.409989 4.671056 4.717699 6.090846 9.582367 47 H 9.745504 8.546078 8.813002 10.685997 13.296835 48 H 7.740956 6.969435 6.783093 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524010 0.000000 44 H 5.464224 4.165662 9.284381 0.000000 45 H 11.571159 9.171710 2.215137 10.153549 0.000000 46 H 8.520955 8.401662 4.799680 8.142865 4.297928 47 H 13.147460 11.232664 4.669134 11.548952 2.454288 48 H 10.575994 10.632250 6.335563 9.840477 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8291080227 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000250 -0.000004080 -0.000002021 2 9 -0.000000169 -0.000002987 -0.000001954 3 9 0.000000259 0.000001923 -0.000002323 4 8 0.000000129 0.000001758 0.000000680 5 7 -0.000000209 -0.000001537 0.000003074 6 7 0.000000016 -0.000000244 -0.000001249 7 7 -0.000000190 0.000000191 0.000004350 8 7 -0.000000339 -0.000001600 0.000005052 9 7 0.000000220 0.000003305 0.000002268 10 6 0.000000029 0.000000028 -0.000000245 11 6 0.000000063 -0.000000516 -0.000002329 12 6 -0.000000224 -0.000001860 0.000001326 13 6 0.000000090 0.000000524 -0.000000831 14 6 0.000000268 0.000001467 -0.000003736 15 6 -0.000000053 -0.000001340 -0.000001837 16 6 -0.000000003 -0.000000994 -0.000001679 17 6 0.000000227 0.000002571 -0.000000547 18 6 -0.000000082 -0.000001471 -0.000000859 19 6 0.000000031 -0.000000571 -0.000002160 20 6 0.000000314 0.000003077 -0.000001026 21 6 -0.000000405 -0.000002592 0.000003455 22 6 -0.000000261 -0.000003630 -0.000001222 23 6 0.000000203 0.000001489 -0.000001845 24 6 -0.000000033 -0.000000492 -0.000000227 25 6 -0.000000238 0.000000035 0.000005502 26 6 -0.000000144 -0.000001681 0.000000202 27 6 0.000000176 0.000001709 0.000000061 28 6 -0.000000060 -0.000000710 0.000000777 29 6 0.000000246 0.000002694 0.000000735 30 6 0.000000115 0.000001490 0.000001058 31 6 -0.000000017 0.000002440 0.000001806 32 1 -0.000000015 -0.000001720 -0.000003154 33 1 -0.000000250 -0.000001964 0.000001945 34 1 -0.000000303 -0.000003342 0.000000532 35 1 0.000000353 0.000002710 -0.000002960 36 1 0.000000346 0.000002070 -0.000004137 37 1 0.000000305 0.000001048 -0.000005230 38 1 0.000000069 0.000001907 0.000002153 39 1 0.000000317 0.000003792 0.000000085 40 1 -0.000000033 -0.000001804 -0.000002794 41 1 0.000000423 0.000004656 -0.000000799 42 1 -0.000000432 -0.000003980 0.000002634 43 1 -0.000000361 -0.000004921 -0.000001083 44 1 -0.000000180 0.000001191 0.000006737 45 1 -0.000000291 -0.000003420 0.000000003 46 1 0.000000219 0.000002659 -0.000000230 47 1 -0.000000204 -0.000001690 0.000001117 48 1 0.000000330 0.000004413 0.000000926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000017 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= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00402 0.00556 0.00663 Eigenvalues --- 0.00910 0.01007 0.01373 0.01423 0.01520 Eigenvalues --- 0.01591 0.01804 0.01885 0.02028 0.02042 Eigenvalues --- 0.02092 0.02118 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02262 0.02271 0.02332 Eigenvalues --- 0.02391 0.02462 0.02826 0.03738 0.03964 Eigenvalues --- 0.04841 0.04977 0.05008 0.05435 0.05628 Eigenvalues --- 0.05670 0.05869 0.06193 0.06866 0.06953 Eigenvalues --- 0.07601 0.08017 0.08419 0.09249 0.12738 Eigenvalues --- 0.14106 0.15130 0.15454 0.15932 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16009 0.16012 Eigenvalues --- 0.16034 0.16056 0.16093 0.16592 0.17233 Eigenvalues --- 0.17608 0.19176 0.19287 0.20773 0.21895 Eigenvalues --- 0.22457 0.22780 0.23010 0.23602 0.23812 Eigenvalues --- 0.23910 0.24278 0.24784 0.24837 0.24965 Eigenvalues --- 0.25183 0.25459 0.25912 0.26064 0.27052 Eigenvalues --- 0.27531 0.28246 0.29422 0.30675 0.31656 Eigenvalues --- 0.31900 0.32683 0.33273 0.33885 0.34391 Eigenvalues --- 0.34469 0.34509 0.34586 0.34878 0.35311 Eigenvalues --- 0.35366 0.35382 0.35426 0.35546 0.35634 Eigenvalues --- 0.35696 0.35773 0.35866 0.36106 0.36182 Eigenvalues --- 0.36525 0.40039 0.41403 0.41985 0.42357 Eigenvalues --- 0.42473 0.43309 0.44733 0.45305 0.46023 Eigenvalues --- 0.46281 0.46734 0.46799 0.47140 0.47359 Eigenvalues --- 0.47899 0.48435 0.49087 0.49804 0.50844 Eigenvalues --- 0.52143 0.52998 0.54351 0.55380 0.59649 Eigenvalues --- 0.62070 0.63791 1.21881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.58004974D-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= 1.42425074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000332 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 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0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 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-0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000003 0.000004 YES Predicted change in Energy=-2.961499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992725 -1.522744 4 8 0 -0.807698 0.399013 -1.193994 5 7 0 -2.257705 1.996760 0.867593 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790965 -0.214341 8 7 0 -3.939230 3.410036 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824890 0.434461 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120705 20 6 0 -4.765742 -0.361199 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092749 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618273 -0.171816 26 6 0 5.138436 -0.425225 1.262305 27 6 0 4.132661 -0.416412 -0.933225 28 6 0 6.369843 -0.126808 0.707046 29 6 0 5.359693 -0.118010 -1.501018 30 6 0 6.491487 0.029280 -0.683885 31 6 0 7.756017 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334967 -1.262876 39 1 0 -2.717909 0.173092 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184813 -3.169255 42 1 0 -3.784982 1.870081 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189382 4.403929 -0.904513 45 1 0 5.064075 -0.541239 2.339007 46 1 0 3.254684 -0.530757 -1.559478 47 1 0 7.242893 -0.012558 1.340621 48 1 0 5.451958 0.002718 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899540 3.420351 6.053570 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805218 4.562995 6.340329 2.859709 1.361132 8 N 6.986945 4.558723 5.835077 4.799649 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502999 2.910341 6.372233 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114841 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581416 21 C 5.764913 3.432857 5.731664 4.208703 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801323 23 C 7.481530 3.594866 1.344256 4.997550 4.858818 24 C 3.975477 7.679928 11.131444 5.174370 6.777575 25 C 6.931791 5.059217 6.174950 4.064702 2.089932 26 C 4.687576 8.734465 12.415734 6.486083 7.792606 27 C 4.985272 8.163092 11.110874 5.013987 7.064214 28 C 6.062490 10.025484 13.530546 7.443624 8.886501 29 C 6.297767 9.530181 12.338343 6.196635 8.252716 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169201 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354517 2.058557 35 H 4.442747 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638768 2.994065 5.760115 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059364 6.590231 44 H 7.884210 6.062071 6.605314 4.668572 3.130950 45 H 4.404762 8.663038 12.625250 6.916928 7.887646 46 H 4.928187 7.581409 10.212789 4.183419 6.531879 47 H 6.755625 10.860830 14.509627 8.450188 9.722267 48 H 7.127438 10.039391 12.483883 6.422476 8.675728 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296734 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329021 4.134867 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139648 4.254930 12.994704 2.566496 17 C 5.484120 3.630011 4.466134 12.256975 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697665 14.281078 3.858724 20 C 6.819302 4.602432 4.890580 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512940 22 C 2.318919 6.444852 7.937456 7.764790 4.748048 23 C 7.395724 5.194970 4.979743 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344738 4.069097 26 C 3.742705 7.995436 9.863370 4.835587 6.807123 27 C 2.837662 6.985439 9.108500 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046236 10.219013 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275024 1.169513 9.364057 32 H 3.324370 4.945809 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016326 3.494640 38 H 3.848787 2.036295 4.122886 9.902820 1.933741 39 H 5.242534 3.558283 4.830418 11.547098 2.716357 40 H 7.615014 5.836862 5.197539 15.126458 4.719945 41 H 7.550286 5.199962 5.514556 13.995442 4.713506 42 H 6.481453 3.238620 2.156154 13.288360 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755725 44 H 7.321918 2.102271 2.148572 12.605186 4.910161 45 H 4.100924 8.244093 9.944821 5.638846 7.038072 46 H 2.461414 6.386159 8.548173 5.654355 5.009849 47 H 5.844840 9.812498 11.704620 3.497660 8.886344 48 H 4.854029 8.327351 10.559972 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798734 2.532046 3.406174 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048119 7.132713 5.283742 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328037 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769566 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056532 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752517 8.532346 6.954549 4.842739 46 H 4.582765 5.550652 6.334038 4.472175 3.733834 47 H 8.292708 8.716211 10.397162 8.668250 6.865998 48 H 7.061324 7.840232 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740682 22 C 6.650014 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568025 4.127706 7.415051 5.157369 4.759232 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149479 30 C 10.525340 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004163 4.836098 33 H 4.134310 4.466916 3.700738 5.457660 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620114 7.163355 3.951555 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540226 44 H 5.449391 4.657381 8.148061 5.914235 5.172653 45 H 9.207036 9.458919 2.733592 10.582815 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927526 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218827 8.242733 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384828 3.777865 9.803627 1.404090 8.289862 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579975 4.954228 11.045192 2.426793 9.314979 30 C 10.391744 5.209731 12.190230 2.806806 10.224739 31 C 11.665633 6.608605 13.464073 4.230118 11.364233 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311419 4.899745 5.687799 4.867307 6.504633 36 H 5.949335 5.809661 4.297977 6.363904 6.447488 37 H 6.865245 4.714024 5.933219 5.295284 7.529930 38 H 3.739665 5.586829 5.062913 5.681609 3.225952 39 H 4.610309 7.203581 3.373268 7.386107 4.186555 40 H 4.582586 8.531009 2.162926 10.015068 5.868515 41 H 5.564424 9.384363 2.145002 9.807242 5.253217 42 H 1.081376 6.874889 4.810037 8.375842 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764179 8.850065 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473757 46 H 7.867662 4.051525 8.926569 2.148256 7.689509 47 H 10.908482 5.048645 13.172174 3.409699 11.036520 48 H 10.017563 5.899584 11.226757 3.410457 9.563201 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239926 6.896304 6.477625 7.221724 34 H 6.982066 6.636257 8.247132 7.956015 8.687539 35 H 6.245509 4.596864 7.173879 5.788064 6.985825 36 H 7.692667 6.285048 8.740068 7.524624 8.674385 37 H 6.527863 5.374040 7.590671 6.619822 7.638296 38 H 6.928038 5.497766 7.832148 6.594411 7.693479 39 H 8.741819 7.057600 9.649847 8.147377 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597707 11.862422 42 H 9.277615 8.870306 10.478557 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766346 10.700629 9.689708 10.625698 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512594 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567230 6.203825 5.484711 42 H 12.189147 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156875 4.585114 5.191553 5.964882 44 H 11.682636 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821787 6.888203 6.745120 46 H 4.593559 5.575373 4.870775 6.225572 3.671759 47 H 2.674581 8.946448 7.721376 9.033269 8.215058 48 H 2.673211 8.049195 7.049605 8.558209 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268495 4.182044 43 H 6.855923 5.695874 6.559567 8.255001 9.370538 44 H 7.140491 8.292068 3.747821 4.554817 6.654146 45 H 8.035052 6.819313 7.355207 9.204480 11.168079 46 H 5.409990 4.671060 4.717692 6.090844 9.582365 47 H 9.745502 8.546076 8.813005 10.685999 13.296835 48 H 7.740957 6.969438 6.783087 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464227 4.165662 9.284382 0.000000 45 H 11.571162 9.171715 2.215137 10.153554 0.000000 46 H 8.520953 8.401657 4.799680 8.142854 4.297928 47 H 13.147462 11.232667 4.669134 11.548954 2.454288 48 H 10.575992 10.632245 6.335563 9.840466 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605517 0.0594128 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 3101.8289059610 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1352 387. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2280 95. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000272 -0.000004098 -0.000002026 2 9 -0.000000167 -0.000003002 -0.000001930 3 9 0.000000245 0.000001925 -0.000002324 4 8 0.000000105 0.000001865 0.000000723 5 7 -0.000000223 -0.000001521 0.000002902 6 7 0.000000051 -0.000000227 -0.000001221 7 7 -0.000000216 0.000000177 0.000004354 8 7 -0.000000391 -0.000001616 0.000005043 9 7 0.000000267 0.000003316 0.000002236 10 6 -0.000000006 0.000000037 -0.000000265 11 6 0.000000051 -0.000000462 -0.000002313 12 6 -0.000000202 -0.000001861 0.000001291 13 6 0.000000081 0.000000567 -0.000000877 14 6 0.000000282 0.000001453 -0.000003749 15 6 -0.000000036 -0.000001371 -0.000001816 16 6 0.000000010 -0.000000950 -0.000001667 17 6 0.000000235 0.000002572 -0.000000519 18 6 -0.000000103 -0.000001504 -0.000000890 19 6 0.000000010 -0.000000580 -0.000002159 20 6 0.000000322 0.000003070 -0.000001019 21 6 -0.000000358 -0.000002611 0.000003565 22 6 -0.000000259 -0.000003612 -0.000001231 23 6 0.000000218 0.000001491 -0.000001872 24 6 -0.000000053 -0.000000490 -0.000000249 25 6 -0.000000114 -0.000000017 0.000005486 26 6 -0.000000101 -0.000001692 0.000000206 27 6 0.000000199 0.000001744 0.000000023 28 6 -0.000000058 -0.000000715 0.000000591 29 6 0.000000361 0.000002727 0.000000861 30 6 0.000000242 0.000001517 0.000000976 31 6 -0.000000300 0.000002373 0.000001963 32 1 -0.000000017 -0.000001737 -0.000003129 33 1 -0.000000241 -0.000001956 0.000001952 34 1 -0.000000311 -0.000003366 0.000000529 35 1 0.000000347 0.000002707 -0.000002947 36 1 0.000000345 0.000002070 -0.000004133 37 1 0.000000305 0.000001043 -0.000005226 38 1 0.000000080 0.000001886 0.000002149 39 1 0.000000307 0.000003786 0.000000099 40 1 -0.000000040 -0.000001807 -0.000002791 41 1 0.000000423 0.000004656 -0.000000789 42 1 -0.000000468 -0.000004023 0.000002656 43 1 -0.000000368 -0.000004909 -0.000001077 44 1 -0.000000187 0.000001198 0.000006733 45 1 -0.000000293 -0.000003404 0.000000018 46 1 0.000000224 0.000002644 -0.000000223 47 1 -0.000000228 -0.000001686 0.000001140 48 1 0.000000304 0.000004391 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000035 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= 9.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00399 0.00556 0.00663 Eigenvalues --- 0.00909 0.01007 0.01371 0.01423 0.01522 Eigenvalues --- 0.01591 0.01805 0.01885 0.02028 0.02042 Eigenvalues --- 0.02093 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02262 0.02271 0.02333 Eigenvalues --- 0.02392 0.02462 0.02830 0.03753 0.03968 Eigenvalues --- 0.04845 0.04986 0.05007 0.05436 0.05628 Eigenvalues --- 0.05670 0.05871 0.06215 0.06865 0.06954 Eigenvalues --- 0.07609 0.08015 0.08425 0.09248 0.12745 Eigenvalues --- 0.14104 0.15125 0.15454 0.15929 0.15998 Eigenvalues --- 0.16001 0.16006 0.16008 0.16010 0.16013 Eigenvalues --- 0.16036 0.16058 0.16092 0.16591 0.17233 Eigenvalues --- 0.17615 0.19180 0.19289 0.20749 0.21897 Eigenvalues --- 0.22456 0.22799 0.23030 0.23607 0.23806 Eigenvalues --- 0.23910 0.24284 0.24778 0.24844 0.24965 Eigenvalues --- 0.25184 0.25450 0.25911 0.26066 0.27059 Eigenvalues --- 0.27526 0.28258 0.29437 0.30689 0.31631 Eigenvalues --- 0.31901 0.32670 0.33273 0.33903 0.34390 Eigenvalues --- 0.34469 0.34510 0.34586 0.34880 0.35309 Eigenvalues --- 0.35363 0.35381 0.35427 0.35546 0.35630 Eigenvalues --- 0.35697 0.35764 0.35860 0.36105 0.36192 Eigenvalues --- 0.36523 0.39927 0.41394 0.42034 0.42273 Eigenvalues --- 0.42634 0.43320 0.44749 0.45315 0.45979 Eigenvalues --- 0.46289 0.46735 0.46795 0.47151 0.47360 Eigenvalues --- 0.47896 0.48434 0.49099 0.49794 0.50721 Eigenvalues --- 0.52128 0.52997 0.54338 0.55409 0.59693 Eigenvalues --- 0.62055 0.63746 1.21806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.53208356D-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= 1.42634101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 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-0.00000 2.10404 A59 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 -0.00000 0.00000 -0.00000 -0.00000 1.04841 D12 3.10301 0.00000 0.00000 0.00000 0.00000 3.10301 D13 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 D14 -2.28157 -0.00000 0.00000 -0.00000 -0.00000 -2.28157 D15 -0.22697 0.00000 0.00000 -0.00000 -0.00000 -0.22697 D16 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D17 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D18 -2.99087 0.00000 0.00000 0.00000 0.00000 -2.99087 D19 0.16094 -0.00000 0.00000 -0.00000 -0.00000 0.16094 D20 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D21 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 0.00000 0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 0.00000 0.00000 0.00000 0.00000 3.12844 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13418 0.00000 0.00000 0.00000 0.00000 -3.13418 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D31 1.21805 -0.00000 0.00000 -0.00000 -0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 -0.00000 -0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 -0.00000 -0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 -0.00000 -0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 0.00000 0.00000 -0.00000 -0.00000 -0.92321 D39 1.28089 -0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90742 -0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 0.00000 0.00000 0.00000 0.00000 1.23258 D44 -0.86910 -0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 -0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07482 0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 -0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97963 -0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 -0.00000 0.00000 0.00000 0.00000 -0.95045 D53 2.17990 -0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 -0.00000 0.00000 -0.00000 -0.00000 1.11691 D55 -0.98186 -0.00000 0.00000 -0.00000 -0.00000 -0.98186 D56 -3.07468 -0.00000 0.00000 -0.00000 -0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 -0.00000 -0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D59 1.02299 -0.00000 0.00000 -0.00000 -0.00000 1.02299 D60 -3.13257 0.00000 0.00000 -0.00000 -0.00000 -3.13257 D61 1.05185 0.00000 0.00000 -0.00000 -0.00000 1.05185 D62 -1.04097 0.00000 0.00000 -0.00000 -0.00000 -1.04097 D63 1.78004 -0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 -0.00000 0.00000 -0.00000 -0.00000 -1.35724 D65 -2.32874 -0.00000 0.00000 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0.00000 3.13659 D84 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D90 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00882 D91 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01302 D92 3.12816 -0.00000 0.00000 -0.00000 -0.00000 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-5.444428D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590411 2 9 0 -3.561805 -1.048579 1.718494 3 9 0 -6.947584 -0.992723 -1.522746 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257706 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031130 2.790964 -0.214338 8 7 0 -3.939233 3.410032 0.846566 9 7 0 8.794856 0.585933 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969977 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439155 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120703 20 6 0 -4.765741 -0.361196 -2.155511 21 6 0 -3.401098 2.371494 1.469983 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189382 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068966 3.618271 -0.171814 26 6 0 5.138435 -0.425219 1.262304 27 6 0 4.132663 -0.416418 -0.933227 28 6 0 6.369842 -0.126803 0.707046 29 6 0 5.359696 -0.118017 -1.501019 30 6 0 6.491488 0.029278 -0.683886 31 6 0 7.756018 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965493 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381458 -0.694084 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717908 0.173094 -2.524418 40 1 0 -5.975969 -1.371750 0.871467 41 1 0 -5.105673 -0.184810 -3.169256 42 1 0 -3.784984 1.870076 2.347814 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189386 4.403927 -0.904509 45 1 0 5.064073 -0.541228 2.339007 46 1 0 3.254686 -0.530767 -1.559479 47 1 0 7.242892 -0.012549 1.340621 48 1 0 5.451961 0.002705 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805216 4.562993 6.340327 2.859708 1.361132 8 N 6.986943 4.558719 5.835072 4.799648 2.196660 9 N 9.349024 12.934204 15.822836 9.619665 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764910 3.432854 5.731661 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481530 3.594867 1.344256 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931789 5.059213 6.174946 4.064701 2.089932 26 C 4.687576 8.734465 12.415733 6.486081 7.792604 27 C 4.985272 8.163093 11.110875 5.013989 7.064220 28 C 6.062490 10.025484 13.530545 7.443622 8.886500 29 C 6.297767 9.530183 12.338344 6.196638 8.252722 30 C 6.763562 10.392397 13.503957 7.326324 9.100905 31 C 8.182226 11.784993 14.765757 8.564216 10.371460 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161204 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125273 5.125759 37 H 3.964937 4.650110 7.072000 3.841592 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638765 2.994061 5.760112 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059362 6.590229 44 H 7.884208 6.062068 6.605309 4.668572 3.130949 45 H 4.404762 8.663038 12.625249 6.916924 7.887641 46 H 4.928188 7.581412 10.212790 4.183424 6.531887 47 H 6.755624 10.860830 14.509625 8.450186 9.722264 48 H 7.127438 10.039393 12.483885 6.422480 8.675736 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152587 13.296739 0.000000 10 C 3.259823 2.981956 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608418 10.610218 1.545996 13 C 4.680624 3.329019 4.134864 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139645 4.254926 12.994704 2.566496 17 C 5.484120 3.630009 4.466132 12.256974 2.548595 18 C 1.378003 6.117715 7.906859 6.863371 4.428594 19 C 6.873238 5.025768 4.697660 14.281078 3.858724 20 C 6.819302 4.602430 4.890577 13.600097 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444851 7.937455 7.764790 4.748047 23 C 7.395724 5.194967 4.979738 14.531320 4.325136 24 C 2.452756 6.938895 8.891453 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344742 4.069096 26 C 3.742706 7.995434 9.863369 4.835586 6.807121 27 C 2.837662 6.985445 9.108506 4.835858 5.723333 28 C 4.879160 8.940842 10.899803 3.515416 7.935565 29 C 4.222148 8.046243 10.219019 3.514425 7.023803 30 C 5.079201 8.971199 11.071212 2.592825 8.038239 31 C 6.469307 10.144710 12.275028 1.169513 9.364057 32 H 3.324370 4.945808 5.917139 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754209 11.015370 2.759895 37 H 3.183341 6.417064 7.837779 10.016324 3.494641 38 H 3.848788 2.036295 4.122886 9.902822 1.933741 39 H 5.242533 3.558283 4.830417 11.547097 2.716357 40 H 7.615014 5.836859 5.197533 15.126458 4.719945 41 H 7.550286 5.199960 5.514553 13.995441 4.713506 42 H 6.481454 3.238620 2.156154 13.288363 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910160 45 H 4.100924 8.244088 9.944816 5.638845 7.038070 46 H 2.461414 6.386169 8.548183 5.654355 5.009853 47 H 5.844840 9.812495 11.704617 3.497660 8.886342 48 H 4.854029 8.327361 10.559982 3.495582 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018054 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048123 7.132715 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328041 8.411499 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656463 6.313080 31 C 8.920983 9.494156 10.794076 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337475 6.752513 8.532344 6.954550 4.842739 46 H 4.582765 5.550659 6.334041 4.472173 3.733834 47 H 8.292708 8.716208 10.397160 8.668251 6.865997 48 H 7.061324 7.840238 8.701616 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126544 6.926038 4.114575 4.740680 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568021 4.127703 7.415052 5.157365 4.759229 26 C 9.124218 9.107221 2.503324 10.490436 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982127 28 C 10.336401 10.121124 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693867 13.172443 12.572955 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620112 7.163355 3.951551 5.120585 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449387 4.657378 8.148062 5.914230 5.172649 45 H 9.207035 9.458917 2.733592 10.582814 10.810104 46 H 7.471047 6.707830 2.674929 8.705125 8.044331 47 H 11.248274 11.131467 4.647435 12.615585 12.512064 48 H 9.896469 8.927528 4.628972 11.106120 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029870 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218823 8.242735 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384833 3.777865 9.803628 1.404090 8.289869 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579981 4.954228 11.045193 2.426793 9.314986 30 C 10.391747 5.209731 12.190230 2.806806 10.224743 31 C 11.665636 6.608604 13.464073 4.230117 11.364237 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774095 3.893347 34 H 2.649944 4.436696 5.188290 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949333 5.809662 4.297977 6.363904 6.447486 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681609 3.225951 39 H 4.610309 7.203580 3.373268 7.386106 4.186553 40 H 4.582582 8.531009 2.162926 10.015068 5.868510 41 H 5.564423 9.384363 2.145002 9.807241 5.253214 42 H 1.081376 6.874888 4.810034 8.375843 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764174 8.850068 1.081018 45 H 8.994347 2.702394 11.292734 2.164377 9.473752 46 H 7.867670 4.051525 8.926571 2.148256 7.689520 47 H 10.908479 5.048645 13.172173 3.409699 11.036518 48 H 10.017571 5.899584 11.226759 3.410457 9.563212 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403694 0.000000 31 C 3.714524 3.714979 2.451256 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239931 6.896303 6.477629 7.221726 34 H 6.982064 6.636260 8.247131 7.956018 8.687540 35 H 6.245510 4.596863 7.173879 5.788063 6.985824 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619820 7.638295 38 H 6.928036 5.497770 7.832147 6.594415 7.693480 39 H 8.741818 7.057601 9.649845 8.147378 9.392615 40 H 11.161481 10.312809 12.409512 11.648941 12.641974 41 H 11.164151 9.507908 12.112660 10.597708 11.862421 42 H 9.277614 8.870311 10.478556 10.118853 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766354 10.700629 9.689716 10.625703 45 H 1.085485 3.404500 2.130746 3.874571 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399588 47 H 2.145965 3.873889 1.084752 3.410641 2.159857 48 H 3.874046 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001035 4.537091 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567229 6.203826 5.484710 42 H 12.189149 4.674315 3.655760 2.544445 6.693072 43 H 6.607494 5.156876 4.585113 5.191551 5.964882 44 H 11.682641 6.870283 4.781460 5.187375 7.118570 45 H 4.579923 6.829619 5.821783 6.888199 6.745122 46 H 4.593558 5.575373 4.870783 6.225577 3.671756 47 H 2.674581 8.946448 7.721373 9.033267 8.215059 48 H 2.673210 8.049194 7.049611 8.558213 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247240 4.716443 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268495 4.182040 43 H 6.855924 5.695875 6.559565 8.254999 9.370538 44 H 7.140490 8.292067 3.747821 4.554815 6.654140 45 H 8.035054 6.819316 7.355203 9.204477 11.168079 46 H 5.409988 4.671054 4.717700 6.090847 9.582367 47 H 9.745503 8.546078 8.813002 10.685997 13.296835 48 H 7.740955 6.969434 6.783093 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464224 4.165662 9.284381 0.000000 45 H 11.571159 9.171711 2.215137 10.153549 0.000000 46 H 8.520955 8.401663 4.799680 8.142866 4.297929 47 H 13.147460 11.232665 4.669134 11.548952 2.454287 48 H 10.575993 10.632252 6.335563 9.840478 4.959459 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8290824880 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2607 2204. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2869 1201. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 -0.000000259 -0.000004086 -0.000002008 2 9 -0.000000171 -0.000002988 -0.000001949 3 9 0.000000261 0.000001926 -0.000002324 4 8 0.000000123 0.000001761 0.000000684 5 7 -0.000000226 -0.000001547 0.000003072 6 7 0.000000054 -0.000000245 -0.000001215 7 7 -0.000000196 0.000000192 0.000004347 8 7 -0.000000337 -0.000001620 0.000005065 9 7 0.000000095 0.000003277 0.000002324 10 6 0.000000030 0.000000039 -0.000000253 11 6 0.000000053 -0.000000501 -0.000002327 12 6 -0.000000211 -0.000001860 0.000001318 13 6 0.000000087 0.000000527 -0.000000831 14 6 0.000000274 0.000001461 -0.000003741 15 6 -0.000000039 -0.000001341 -0.000001850 16 6 -0.000000013 -0.000000989 -0.000001675 17 6 0.000000230 0.000002574 -0.000000547 18 6 -0.000000072 -0.000001469 -0.000000884 19 6 0.000000036 -0.000000569 -0.000002167 20 6 0.000000308 0.000003074 -0.000001029 21 6 -0.000000394 -0.000002580 0.000003457 22 6 -0.000000240 -0.000003622 -0.000001257 23 6 0.000000201 0.000001485 -0.000001839 24 6 -0.000000051 -0.000000498 -0.000000188 25 6 -0.000000224 0.000000043 0.000005485 26 6 -0.000000243 -0.000001710 0.000000204 27 6 0.000000079 0.000001693 0.000000125 28 6 -0.000000131 -0.000000759 0.000001069 29 6 -0.000000005 0.000002664 0.000000582 30 6 -0.000000059 0.000001449 0.000001148 31 6 0.000000626 0.000002591 0.000001517 32 1 -0.000000016 -0.000001724 -0.000003145 33 1 -0.000000246 -0.000001965 0.000001949 34 1 -0.000000306 -0.000003349 0.000000531 35 1 0.000000352 0.000002710 -0.000002957 36 1 0.000000345 0.000002070 -0.000004136 37 1 0.000000305 0.000001047 -0.000005229 38 1 0.000000068 0.000001906 0.000002154 39 1 0.000000321 0.000003794 0.000000086 40 1 -0.000000033 -0.000001804 -0.000002793 41 1 0.000000423 0.000004656 -0.000000799 42 1 -0.000000437 -0.000003989 0.000002631 43 1 -0.000000372 -0.000004919 -0.000001090 44 1 -0.000000182 0.000001194 0.000006737 45 1 -0.000000278 -0.000003409 -0.000000021 46 1 0.000000247 0.000002661 -0.000000227 47 1 -0.000000137 -0.000001675 0.000001133 48 1 0.000000359 0.000004421 0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 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= 1.01D-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 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00402 0.00556 0.00664 Eigenvalues --- 0.00909 0.01007 0.01373 0.01423 0.01521 Eigenvalues --- 0.01591 0.01805 0.01885 0.02027 0.02042 Eigenvalues --- 0.02092 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02262 0.02271 0.02332 Eigenvalues --- 0.02392 0.02462 0.02827 0.03741 0.03967 Eigenvalues --- 0.04848 0.04991 0.05008 0.05436 0.05628 Eigenvalues --- 0.05670 0.05872 0.06227 0.06866 0.06954 Eigenvalues --- 0.07608 0.08023 0.08422 0.09249 0.12739 Eigenvalues --- 0.14102 0.15134 0.15454 0.15931 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16010 0.16013 Eigenvalues --- 0.16034 0.16056 0.16094 0.16595 0.17233 Eigenvalues --- 0.17622 0.19183 0.19290 0.20759 0.21898 Eigenvalues --- 0.22456 0.22799 0.23023 0.23611 0.23817 Eigenvalues --- 0.23912 0.24282 0.24782 0.24842 0.24965 Eigenvalues --- 0.25187 0.25451 0.25914 0.26067 0.27066 Eigenvalues --- 0.27534 0.28255 0.29444 0.30690 0.31671 Eigenvalues --- 0.31910 0.32680 0.33276 0.33923 0.34391 Eigenvalues --- 0.34470 0.34510 0.34587 0.34881 0.35315 Eigenvalues --- 0.35368 0.35385 0.35429 0.35547 0.35630 Eigenvalues --- 0.35699 0.35766 0.35854 0.36112 0.36183 Eigenvalues --- 0.36521 0.40075 0.41398 0.41981 0.42400 Eigenvalues --- 0.42743 0.43353 0.44712 0.45319 0.45983 Eigenvalues --- 0.46299 0.46733 0.46799 0.47132 0.47351 Eigenvalues --- 0.47890 0.48435 0.49072 0.49812 0.50685 Eigenvalues --- 0.52129 0.53001 0.54344 0.55402 0.59682 Eigenvalues --- 0.62046 0.63758 1.21899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-8.41664865D-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= 1.42373575D-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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 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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=-5.557811D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992724 -1.522744 4 8 0 -0.807698 0.399013 -1.193994 5 7 0 -2.257705 1.996760 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939230 3.410035 0.846564 9 7 0 8.794856 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824890 0.434461 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618272 -0.171816 26 6 0 5.138436 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359694 -0.118011 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334967 -1.262876 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784982 1.870081 2.347813 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189382 4.403928 -0.904512 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002716 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420351 6.053570 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340329 2.859709 1.361132 8 N 6.986945 4.558723 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448892 13 C 4.964907 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114841 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432857 5.731664 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858818 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931790 5.059217 6.174950 4.064702 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163092 11.110874 5.013987 7.064215 28 C 6.062490 10.025484 13.530546 7.443623 8.886500 29 C 6.297767 9.530182 12.338343 6.196636 8.252717 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784993 14.765757 8.564217 10.371458 32 H 2.792819 2.384303 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638767 2.994065 5.760114 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590230 44 H 7.884210 6.062071 6.605313 4.668572 3.130949 45 H 4.404762 8.663038 12.625250 6.916927 7.887645 46 H 4.928187 7.581409 10.212789 4.183420 6.531880 47 H 6.755624 10.860830 14.509626 8.450188 9.722266 48 H 7.127438 10.039392 12.483883 6.422477 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296735 0.000000 10 C 3.259823 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254929 12.994704 2.566496 17 C 5.484120 3.630010 4.466134 12.256975 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602432 4.890579 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512940 22 C 2.318919 6.444851 7.937456 7.764790 4.748048 23 C 7.395724 5.194970 4.979742 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995436 9.863370 4.835587 6.807122 27 C 2.837662 6.985440 9.108501 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046237 10.219014 3.514426 7.023801 30 C 5.079201 8.971196 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275025 1.169513 9.364058 32 H 3.324370 4.945809 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016326 3.494640 38 H 3.848787 2.036295 4.122886 9.902821 1.933741 39 H 5.242534 3.558283 4.830418 11.547098 2.716357 40 H 7.615014 5.836861 5.197538 15.126459 4.719945 41 H 7.550286 5.199961 5.514555 13.995442 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386161 8.548175 5.654356 5.009850 47 H 5.844840 9.812497 11.704619 3.497660 8.886344 48 H 4.854029 8.327353 10.559974 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798734 2.532046 3.406174 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688361 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056532 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550654 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061323 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740682 22 C 6.650014 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568025 4.127705 7.415051 5.157368 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336401 10.121125 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457660 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201150 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308718 4.620113 7.163355 3.951555 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449390 4.657380 8.148061 5.914235 5.172653 45 H 9.207036 9.458919 2.733592 10.582814 10.810105 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131469 4.647436 12.615586 12.512065 48 H 9.896467 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218827 8.242733 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261099 27 C 8.384829 3.777865 9.803627 1.404090 8.289863 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579976 4.954228 11.045192 2.426793 9.314980 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504633 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586829 5.062913 5.681609 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186554 40 H 4.582585 8.531009 2.162926 10.015068 5.868514 41 H 5.564424 9.384363 2.145002 9.807241 5.253216 42 H 1.081376 6.874889 4.810037 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850066 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473756 46 H 7.867664 4.051525 8.926569 2.148256 7.689511 47 H 10.908481 5.048645 13.172174 3.409699 11.036519 48 H 10.017564 5.899584 11.226758 3.410457 9.563203 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239927 6.896303 6.477625 7.221724 34 H 6.982065 6.636258 8.247132 7.956016 8.687539 35 H 6.245509 4.596863 7.173879 5.788064 6.985825 36 H 7.692667 6.285048 8.740068 7.524624 8.674385 37 H 6.527863 5.374039 7.590671 6.619822 7.638296 38 H 6.928038 5.497767 7.832148 6.594412 7.693479 39 H 8.741819 7.057601 9.649846 8.147377 9.392616 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597707 11.862422 42 H 9.277615 8.870307 10.478557 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766347 10.700629 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512594 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484711 42 H 12.189147 4.674317 3.655760 2.544445 6.693073 43 H 6.607495 5.156875 4.585114 5.191553 5.964882 44 H 11.682637 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721375 9.033269 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268495 4.182044 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140491 8.292068 3.747821 4.554816 6.654145 45 H 8.035053 6.819313 7.355206 9.204479 11.168079 46 H 5.409990 4.671058 4.717693 6.090844 9.582365 47 H 9.745503 8.546076 8.813004 10.685999 13.296835 48 H 7.740956 6.969437 6.783088 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464227 4.165662 9.284381 0.000000 45 H 11.571161 9.171714 2.215137 10.153553 0.000000 46 H 8.520953 8.401658 4.799680 8.142856 4.297928 47 H 13.147462 11.232666 4.669134 11.548953 2.454288 48 H 10.575992 10.632246 6.335563 9.840468 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935644 0.0605517 0.0594128 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 3101.8289219080 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3477. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2050 113. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000306 -0.000004114 -0.000001915 2 9 -0.000000155 -0.000003015 -0.000001870 3 9 0.000000234 0.000001920 -0.000002320 4 8 0.000000098 0.000001879 0.000000733 5 7 -0.000000093 -0.000001425 0.000002695 6 7 0.000000213 -0.000000202 -0.000001127 7 7 -0.000000357 0.000000224 0.000004431 8 7 -0.000000523 -0.000001505 0.000005049 9 7 0.000000170 0.000003293 0.000002279 10 6 -0.000000013 0.000000049 -0.000000273 11 6 -0.000000010 -0.000000472 -0.000002351 12 6 -0.000000218 -0.000001857 0.000001316 13 6 0.000000091 0.000000575 -0.000000950 14 6 0.000000276 0.000001449 -0.000003759 15 6 0.000000011 -0.000001355 -0.000001875 16 6 0.000000058 -0.000000939 -0.000001698 17 6 0.000000199 0.000002561 -0.000000514 18 6 -0.000000119 -0.000001494 -0.000000994 19 6 -0.000000049 -0.000000598 -0.000002136 20 6 0.000000379 0.000003077 -0.000000990 21 6 -0.000000386 -0.000002704 0.000003672 22 6 -0.000000196 -0.000003590 -0.000001337 23 6 0.000000233 0.000001516 -0.000001948 24 6 -0.000000097 -0.000000498 -0.000000271 25 6 0.000000128 -0.000000153 0.000005412 26 6 -0.000000370 -0.000001739 0.000000148 27 6 0.000000168 0.000001712 0.000000246 28 6 -0.000000054 -0.000000750 0.000001033 29 6 -0.000000032 0.000002665 0.000000642 30 6 -0.000000047 0.000001456 0.000001029 31 6 0.000000387 0.000002537 0.000001657 32 1 -0.000000025 -0.000001742 -0.000003115 33 1 -0.000000248 -0.000001963 0.000001954 34 1 -0.000000313 -0.000003381 0.000000555 35 1 0.000000351 0.000002712 -0.000002946 36 1 0.000000349 0.000002073 -0.000004129 37 1 0.000000308 0.000001042 -0.000005221 38 1 0.000000093 0.000001867 0.000002152 39 1 0.000000288 0.000003776 0.000000119 40 1 -0.000000047 -0.000001812 -0.000002777 41 1 0.000000422 0.000004652 -0.000000776 42 1 -0.000000494 -0.000004036 0.000002702 43 1 -0.000000394 -0.000004915 -0.000001085 44 1 -0.000000212 0.000001211 0.000006740 45 1 -0.000000246 -0.000003393 -0.000000009 46 1 0.000000293 0.000002660 -0.000000217 47 1 -0.000000122 -0.000001666 0.000001134 48 1 0.000000380 0.000004413 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006740 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000045 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= 8.61D-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 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00400 0.00556 0.00666 Eigenvalues --- 0.00908 0.01006 0.01371 0.01422 0.01524 Eigenvalues --- 0.01591 0.01805 0.01886 0.02027 0.02042 Eigenvalues --- 0.02092 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02262 0.02271 0.02333 Eigenvalues --- 0.02393 0.02462 0.02831 0.03754 0.03970 Eigenvalues --- 0.04851 0.04995 0.05007 0.05439 0.05628 Eigenvalues --- 0.05670 0.05874 0.06248 0.06866 0.06957 Eigenvalues --- 0.07614 0.08021 0.08432 0.09248 0.12747 Eigenvalues --- 0.14071 0.15131 0.15452 0.15947 0.15999 Eigenvalues --- 0.16003 0.16006 0.16007 0.16010 0.16013 Eigenvalues --- 0.16037 0.16053 0.16095 0.16594 0.17234 Eigenvalues --- 0.17618 0.19188 0.19292 0.20746 0.21895 Eigenvalues --- 0.22458 0.22771 0.23040 0.23620 0.23804 Eigenvalues --- 0.23915 0.24296 0.24772 0.24844 0.24966 Eigenvalues --- 0.25187 0.25432 0.25917 0.26070 0.27090 Eigenvalues --- 0.27497 0.28269 0.29457 0.30703 0.31639 Eigenvalues --- 0.31892 0.32699 0.33272 0.33945 0.34390 Eigenvalues --- 0.34473 0.34510 0.34588 0.34882 0.35314 Eigenvalues --- 0.35369 0.35390 0.35440 0.35547 0.35632 Eigenvalues --- 0.35703 0.35775 0.35851 0.36111 0.36179 Eigenvalues --- 0.36533 0.40011 0.41356 0.41841 0.42375 Eigenvalues --- 0.42956 0.43363 0.44652 0.45320 0.46015 Eigenvalues --- 0.46349 0.46730 0.46792 0.47062 0.47359 Eigenvalues --- 0.47904 0.48443 0.49013 0.49807 0.50284 Eigenvalues --- 0.52099 0.52998 0.54306 0.55491 0.59770 Eigenvalues --- 0.62031 0.63793 1.21918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.21295840D-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= 1.42592691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000286 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 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0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-7.721560D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399015 -1.193993 5 7 0 -2.257705 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031129 2.790964 -0.214338 8 7 0 -3.939232 3.410033 0.846565 9 7 0 8.794857 0.585933 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410555 -0.969977 15 6 0 0.517612 -1.308602 0.858146 16 6 0 -3.939355 -0.824890 0.434460 17 6 0 -3.439156 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029831 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361196 -2.155510 21 6 0 -3.401098 2.371495 1.469983 22 6 0 2.418682 -1.092747 2.364820 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618271 -0.171814 26 6 0 5.138435 -0.425219 1.262305 27 6 0 4.132663 -0.416418 -0.933226 28 6 0 6.369842 -0.126802 0.707047 29 6 0 5.359695 -0.118017 -1.501019 30 6 0 6.491488 0.029278 -0.683885 31 6 0 7.756019 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381458 -0.694085 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717909 0.173095 -2.524417 40 1 0 -5.975969 -1.371751 0.871467 41 1 0 -5.105673 -0.184810 -3.169255 42 1 0 -3.784983 1.870077 2.347814 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189385 4.403927 -0.904510 45 1 0 5.064073 -0.541228 2.339008 46 1 0 3.254686 -0.530768 -1.559479 47 1 0 7.242892 -0.012548 1.340622 48 1 0 5.451961 0.002705 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687458 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805216 4.562994 6.340328 2.859708 1.361132 8 N 6.986943 4.558721 5.835073 4.799648 2.196661 9 N 9.349025 12.934205 15.822837 9.619666 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818887 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542997 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764911 3.432855 5.731662 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801321 23 C 7.481530 3.594867 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931789 5.059215 6.174947 4.064700 2.089932 26 C 4.687576 8.734464 12.415733 6.486081 7.792603 27 C 4.985272 8.163093 11.110875 5.013989 7.064219 28 C 6.062489 10.025483 13.530545 7.443622 8.886499 29 C 6.297767 9.530183 12.338344 6.196638 8.252721 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765758 8.564218 10.371460 32 H 2.792819 2.384303 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520744 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964937 4.650110 7.071999 3.841592 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578776 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638766 2.994063 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059362 6.590229 44 H 7.884208 6.062069 6.605310 4.668571 3.130949 45 H 4.404762 8.663037 12.625248 6.916924 7.887640 46 H 4.928187 7.581411 10.212791 4.183424 6.531887 47 H 6.755624 10.860829 14.509625 8.450186 9.722264 48 H 7.127438 10.039393 12.483885 6.422480 8.675735 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152587 13.296738 0.000000 10 C 3.259823 2.981956 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610219 1.545996 13 C 4.680624 3.329019 4.134864 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254927 12.994705 2.566496 17 C 5.484120 3.630009 4.466132 12.256976 2.548595 18 C 1.378002 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697661 14.281079 3.858724 20 C 6.819302 4.602430 4.890577 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444850 7.937455 7.764791 4.748047 23 C 7.395724 5.194968 4.979739 14.531321 4.325136 24 C 2.452755 6.938894 8.891452 5.399631 5.567890 25 C 6.594341 1.327911 1.355664 12.344742 4.069096 26 C 3.742705 7.995433 9.863368 4.835587 6.807121 27 C 2.837662 6.985444 9.108506 4.835859 5.723333 28 C 4.879160 8.940841 10.899802 3.515418 7.935565 29 C 4.222147 8.046242 10.219018 3.514426 7.023803 30 C 5.079201 8.971198 11.071211 2.592826 8.038240 31 C 6.469308 10.144710 12.275028 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658830 2.161911 34 H 4.068052 3.309112 3.924158 11.203223 2.202349 35 H 2.752433 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494641 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242534 3.558282 4.830416 11.547099 2.716357 40 H 7.615014 5.836860 5.197535 15.126459 4.719945 41 H 7.550286 5.199960 5.514553 13.995443 4.713505 42 H 6.481454 3.238620 2.156154 13.288363 3.897816 43 H 3.361987 7.264592 8.659048 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910160 45 H 4.100924 8.244087 9.944815 5.638846 7.038069 46 H 2.461414 6.386169 8.548182 5.654356 5.009853 47 H 5.844840 9.812494 11.704616 3.497661 8.886343 48 H 4.854029 8.327360 10.559981 3.495583 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435308 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580072 25 C 5.598262 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688359 8.310191 6.611988 4.721833 27 C 5.227420 6.048123 7.132715 5.283741 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328041 8.411498 6.556729 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354812 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552967 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337474 6.752512 8.532344 6.954550 4.842739 46 H 4.582765 5.550659 6.334041 4.472172 3.733834 47 H 8.292708 8.716208 10.397160 8.668251 6.865997 48 H 7.061324 7.840238 8.701616 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757874 1.391155 8.125716 2.427414 0.000000 21 C 3.402779 4.126544 6.926038 4.114577 4.740680 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568022 4.127703 7.415051 5.157366 4.759229 26 C 9.124217 9.107221 2.503323 10.490436 10.477512 27 C 8.197249 7.624020 2.482351 9.483591 8.982128 28 C 10.336401 10.121125 3.772413 11.691797 11.500017 29 C 9.524605 8.803603 3.759364 10.793572 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554489 4.598188 4.284650 5.518977 5.551425 38 H 3.973563 2.852633 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153562 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308716 4.620112 7.163355 3.951552 5.120585 43 H 7.563248 8.271765 2.221501 8.916542 9.540225 44 H 5.449388 4.657378 8.148061 5.914232 5.172650 45 H 9.207034 9.458917 2.733592 10.582813 10.810104 46 H 7.471047 6.707831 2.674929 8.705125 8.044331 47 H 11.248274 11.131467 4.647436 12.615585 12.512064 48 H 9.896469 8.927529 4.628972 11.106120 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664364 5.218824 8.242733 0.000000 26 C 8.988234 3.009683 11.079718 1.404624 9.261097 27 C 8.384833 3.777865 9.803628 1.404090 8.289868 28 C 10.114091 4.392372 12.197038 2.426413 10.192598 29 C 9.579980 4.954228 11.045193 2.426793 9.314985 30 C 10.391746 5.209731 12.190230 2.806806 10.224742 31 C 11.665636 6.608605 13.464074 4.230118 11.364236 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949334 5.809662 4.297977 6.363904 6.447486 37 H 6.865244 4.714025 5.933220 5.295284 7.529928 38 H 3.739665 5.586827 5.062913 5.681609 3.225950 39 H 4.610308 7.203580 3.373267 7.386107 4.186553 40 H 4.582583 8.531009 2.162926 10.015068 5.868512 41 H 5.564422 9.384363 2.145002 9.807241 5.253214 42 H 1.081376 6.874888 4.810035 8.375842 3.149189 43 H 7.546216 1.080706 9.799426 2.937958 8.440865 44 H 3.132702 8.506019 5.764175 8.850067 1.081018 45 H 8.994346 2.702394 11.292734 2.164377 9.473751 46 H 7.867670 4.051525 8.926571 2.148256 7.689519 47 H 10.908479 5.048645 13.172173 3.409699 11.036516 48 H 10.017571 5.899584 11.226759 3.410457 9.563211 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714526 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748032 5.239930 6.896302 6.477629 7.221726 34 H 6.982063 6.636260 8.247130 7.956018 8.687540 35 H 6.245510 4.596862 7.173879 5.788063 6.985824 36 H 7.692668 6.285047 8.740069 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619819 7.638296 38 H 6.928035 5.497770 7.832147 6.594415 7.693480 39 H 8.741818 7.057602 9.649846 8.147379 9.392616 40 H 11.161480 10.312808 12.409512 11.648941 12.641974 41 H 11.164151 9.507908 12.112660 10.597708 11.862422 42 H 9.277613 8.870311 10.478556 10.118853 10.871321 43 H 2.893156 4.318007 4.226083 5.310277 5.280152 44 H 9.867538 8.766352 10.700628 9.689715 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399588 47 H 2.145966 3.873890 1.084752 3.410642 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312861 4.500884 4.652465 3.456085 40 H 14.001036 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484711 42 H 12.189149 4.674316 3.655760 2.544444 6.693072 43 H 6.607495 5.156875 4.585112 5.191551 5.964882 44 H 11.682640 6.870284 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821782 6.888199 6.745122 46 H 4.593559 5.575373 4.870783 6.225577 3.671756 47 H 2.674582 8.946448 7.721372 9.033267 8.215059 48 H 2.673211 8.049194 7.049611 8.558213 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805641 0.000000 39 H 3.121041 4.650282 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550173 5.268495 4.182041 43 H 6.855923 5.695875 6.559565 8.254999 9.370538 44 H 7.140489 8.292067 3.747820 4.554814 6.654142 45 H 8.035054 6.819316 7.355202 9.204477 11.168078 46 H 5.409988 4.671054 4.717700 6.090848 9.582367 47 H 9.745504 8.546078 8.813002 10.685997 13.296835 48 H 7.740955 6.969434 6.783093 8.171805 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464224 4.165662 9.284380 0.000000 45 H 11.571159 9.171710 2.215137 10.153547 0.000000 46 H 8.520955 8.401663 4.799680 8.142865 4.297928 47 H 13.147461 11.232664 4.669134 11.548950 2.454288 48 H 10.575994 10.632252 6.335563 9.840477 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935645 0.0605516 0.0594128 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 3101.8290305177 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 873. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2622 2163. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3188 2879. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000223 -0.000004061 -0.000002119 2 9 -0.000000180 -0.000002980 -0.000001991 3 9 0.000000276 0.000001931 -0.000002323 4 8 0.000000134 0.000001739 0.000000676 5 7 -0.000000275 -0.000001653 0.000003249 6 7 -0.000000149 -0.000000274 -0.000001272 7 7 -0.000000129 0.000000188 0.000004277 8 7 -0.000000203 -0.000001717 0.000005050 9 7 0.000000218 0.000003308 0.000002269 10 6 0.000000056 0.000000006 -0.000000237 11 6 0.000000107 -0.000000493 -0.000002282 12 6 -0.000000184 -0.000001891 0.000001302 13 6 0.000000081 0.000000526 -0.000000783 14 6 0.000000281 0.000001464 -0.000003737 15 6 -0.000000107 -0.000001361 -0.000001839 16 6 -0.000000062 -0.000001003 -0.000001650 17 6 0.000000246 0.000002582 -0.000000557 18 6 -0.000000076 -0.000001481 -0.000000795 19 6 0.000000081 -0.000000554 -0.000002181 20 6 0.000000257 0.000003066 -0.000001043 21 6 -0.000000430 -0.000002474 0.000003370 22 6 -0.000000289 -0.000003652 -0.000001116 23 6 0.000000191 0.000001471 -0.000001799 24 6 0.000000031 -0.000000481 -0.000000191 25 6 -0.000000420 0.000000161 0.000005544 26 6 0.000000037 -0.000001654 0.000000196 27 6 0.000000196 0.000001736 -0.000000070 28 6 -0.000000084 -0.000000706 0.000000582 29 6 0.000000450 0.000002734 0.000000828 30 6 0.000000203 0.000001508 0.000001072 31 6 -0.000000269 0.000002371 0.000001925 32 1 -0.000000001 -0.000001715 -0.000003164 33 1 -0.000000239 -0.000001953 0.000001951 34 1 -0.000000312 -0.000003331 0.000000506 35 1 0.000000348 0.000002707 -0.000002957 36 1 0.000000341 0.000002068 -0.000004140 37 1 0.000000302 0.000001051 -0.000005235 38 1 0.000000058 0.000001933 0.000002151 39 1 0.000000344 0.000003803 0.000000071 40 1 -0.000000024 -0.000001800 -0.000002806 41 1 0.000000422 0.000004659 -0.000000809 42 1 -0.000000407 -0.000003976 0.000002586 43 1 -0.000000343 -0.000004914 -0.000001076 44 1 -0.000000164 0.000001175 0.000006741 45 1 -0.000000309 -0.000003418 0.000000019 46 1 0.000000178 0.000002649 -0.000000245 47 1 -0.000000258 -0.000001696 0.000001102 48 1 0.000000303 0.000004402 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006741 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000047 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= 8.52D-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= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00403 0.00556 0.00666 Eigenvalues --- 0.00907 0.01006 0.01372 0.01422 0.01523 Eigenvalues --- 0.01591 0.01805 0.01886 0.02027 0.02042 Eigenvalues --- 0.02092 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02262 0.02271 0.02331 Eigenvalues --- 0.02393 0.02462 0.02828 0.03734 0.03969 Eigenvalues --- 0.04853 0.05002 0.05007 0.05438 0.05628 Eigenvalues --- 0.05670 0.05875 0.06256 0.06864 0.06956 Eigenvalues --- 0.07616 0.08031 0.08426 0.09249 0.12738 Eigenvalues --- 0.14093 0.15130 0.15453 0.15938 0.15998 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16014 Eigenvalues --- 0.16033 0.16055 0.16091 0.16597 0.17236 Eigenvalues --- 0.17631 0.19192 0.19291 0.20751 0.21895 Eigenvalues --- 0.22452 0.22777 0.23021 0.23624 0.23811 Eigenvalues --- 0.23919 0.24286 0.24793 0.24854 0.24965 Eigenvalues --- 0.25187 0.25437 0.25914 0.26071 0.27104 Eigenvalues --- 0.27552 0.28284 0.29466 0.30701 0.31724 Eigenvalues --- 0.31924 0.32696 0.33265 0.33963 0.34392 Eigenvalues --- 0.34470 0.34511 0.34587 0.34883 0.35312 Eigenvalues --- 0.35367 0.35385 0.35427 0.35547 0.35631 Eigenvalues --- 0.35713 0.35777 0.35846 0.36117 0.36188 Eigenvalues --- 0.36490 0.40148 0.41417 0.42076 0.42353 Eigenvalues --- 0.42634 0.43415 0.44697 0.45328 0.46027 Eigenvalues --- 0.46375 0.46744 0.46804 0.47179 0.47352 Eigenvalues --- 0.47880 0.48449 0.49036 0.49808 0.50550 Eigenvalues --- 0.52125 0.53009 0.54336 0.55436 0.59679 Eigenvalues --- 0.62054 0.63693 1.21869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.27760412D-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= 1.42415081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 0.00000 0.00000 -1.03727 D11 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D12 3.10301 -0.00000 0.00000 0.00000 0.00000 3.10301 D13 1.91594 -0.00000 0.00000 0.00000 0.00000 1.91594 D14 -2.28157 0.00000 0.00000 0.00000 0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 0.00000 0.00000 -0.22697 D16 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D17 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D18 -2.99087 -0.00000 0.00000 -0.00000 -0.00000 -2.99087 D19 0.16094 0.00000 0.00000 -0.00000 -0.00000 0.16094 D20 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D21 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 0.00000 0.00000 0.00000 0.00000 0.00196 D23 3.13944 0.00000 0.00000 0.00000 0.00000 3.13944 D24 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 -0.00000 0.00000 -0.00000 -0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D29 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 -0.00000 0.00000 -0.00000 -0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 0.00000 0.00000 1.20402 D36 1.14487 -0.00000 0.00000 0.00000 0.00000 1.14487 D37 -2.96860 -0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 0.00000 0.00000 -0.92321 D39 1.28089 0.00000 0.00000 -0.00000 -0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 -0.00000 -0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 -0.00000 -0.00000 -2.90743 D42 -2.96397 0.00000 0.00000 -0.00000 -0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 -0.00000 -0.00000 1.23258 D44 -0.86910 -0.00000 0.00000 -0.00000 -0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 -0.00000 -0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 -0.00000 -0.00000 -2.93117 D47 1.25033 0.00000 0.00000 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0.00000 0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 0.00000 0.00000 0.81716 D67 -0.24802 0.00000 0.00000 0.00000 0.00000 -0.24802 D68 2.89788 -0.00000 0.00000 0.00000 0.00000 2.89788 D69 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13125 D72 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D74 0.01706 -0.00000 0.00000 0.00000 0.00000 0.01706 D75 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D76 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 -0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D90 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00881 D91 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01302 D92 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000003 0.000004 YES Predicted change in Energy=-8.132177D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590412 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522745 4 8 0 -0.807697 0.399013 -1.193994 5 7 0 -2.257705 1.996760 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939230 3.410036 0.846563 9 7 0 8.794855 0.585936 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969975 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618272 -0.171816 26 6 0 5.138436 -0.425224 1.262304 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359693 -0.118011 -1.501018 30 6 0 6.491487 0.029280 -0.683885 31 6 0 7.756017 0.335141 -1.261147 32 1 0 -1.480524 -1.969673 1.008034 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334967 -1.262875 39 1 0 -2.717909 0.173093 -2.524417 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870081 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189381 4.403928 -0.904513 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530758 -1.559478 47 1 0 7.242893 -0.012556 1.340620 48 1 0 5.451958 0.002716 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750853 4.687458 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420352 6.053569 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340329 2.859709 1.361132 8 N 6.986945 4.558724 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822836 9.619664 11.442432 10 C 3.769697 2.880055 5.669378 1.412327 2.464641 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533629 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432858 5.731664 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801323 23 C 7.481531 3.594867 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931790 5.059218 6.174950 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792605 27 C 4.985272 8.163092 11.110874 5.013987 7.064215 28 C 6.062490 10.025484 13.530546 7.443623 8.886500 29 C 6.297767 9.530182 12.338342 6.196635 8.252717 30 C 6.763562 10.392396 13.503956 7.326323 9.100903 31 C 8.182227 11.784993 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161207 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964937 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559354 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954768 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994066 5.760114 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590230 44 H 7.884210 6.062072 6.605313 4.668572 3.130949 45 H 4.404762 8.663039 12.625250 6.916927 7.887645 46 H 4.928188 7.581409 10.212789 4.183419 6.531880 47 H 6.755625 10.860831 14.509626 8.450187 9.722266 48 H 7.127438 10.039392 12.483883 6.422476 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152583 13.296734 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134867 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139648 4.254930 12.994704 2.566496 17 C 5.484120 3.630010 4.466134 12.256974 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025770 4.697665 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600097 3.841659 21 C 6.177927 2.211268 1.325443 12.736133 3.512940 22 C 2.318919 6.444851 7.937456 7.764790 4.748048 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344737 4.069097 26 C 3.742705 7.995435 9.863370 4.835586 6.807122 27 C 2.837662 6.985439 9.108501 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046236 10.219013 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275024 1.169513 9.364057 32 H 3.324370 4.945809 5.917142 10.938253 2.137545 33 H 3.113499 2.718842 4.223248 9.658828 2.161911 34 H 4.068053 3.309112 3.924158 11.203222 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417065 7.837781 10.016325 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830417 11.547097 2.716357 40 H 7.615014 5.836862 5.197539 15.126458 4.719945 41 H 7.550286 5.199961 5.514554 13.995441 4.713506 42 H 6.481454 3.238620 2.156154 13.288361 3.897817 43 H 3.361987 7.264593 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605185 4.910161 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386160 8.548175 5.654355 5.009849 47 H 5.844840 9.812497 11.704619 3.497660 8.886344 48 H 4.854029 8.327352 10.559973 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406174 5.982961 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355788 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156140 9.488589 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909761 40 H 5.172841 5.056532 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941577 2.866060 3.708972 6.203302 5.552968 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813263 7.234809 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582765 5.550654 6.334038 4.472175 3.733834 47 H 8.292709 8.716210 10.397161 8.668250 6.865998 48 H 7.061324 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391155 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288004 9.147658 25 C 4.568025 4.127705 7.415051 5.157369 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982126 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524604 8.803602 3.759365 10.793571 10.149479 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218542 5.693868 13.172443 12.572955 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308719 4.620113 7.163355 3.951555 5.120586 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449391 4.657380 8.148060 5.914235 5.172652 45 H 9.207036 9.458919 2.733592 10.582815 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896467 8.927526 4.628972 11.106119 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831183 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218827 8.242732 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261099 27 C 8.384829 3.777865 9.803627 1.404090 8.289862 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579976 4.954228 11.045192 2.426793 9.314979 30 C 10.391744 5.209731 12.190229 2.806806 10.224739 31 C 11.665633 6.608605 13.464073 4.230118 11.364232 32 H 4.769460 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436698 5.188288 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681608 3.225951 39 H 4.610309 7.203581 3.373268 7.386106 4.186553 40 H 4.582586 8.531009 2.162926 10.015068 5.868515 41 H 5.564423 9.384363 2.145002 9.807241 5.253215 42 H 1.081376 6.874889 4.810037 8.375842 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850065 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473756 46 H 7.867663 4.051525 8.926569 2.148256 7.689510 47 H 10.908481 5.048645 13.172174 3.409699 11.036519 48 H 10.017564 5.899584 11.226757 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239927 6.896303 6.477625 7.221725 34 H 6.982066 6.636258 8.247133 7.956016 8.687540 35 H 6.245509 4.596864 7.173879 5.788064 6.985825 36 H 7.692667 6.285048 8.740068 7.524624 8.674384 37 H 6.527863 5.374039 7.590671 6.619822 7.638296 38 H 6.928037 5.497766 7.832147 6.594411 7.693478 39 H 8.741819 7.057600 9.649846 8.147377 9.392615 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597706 11.862421 42 H 9.277615 8.870307 10.478557 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766346 10.700629 9.689708 10.625698 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399588 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310838 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842163 1.770622 38 H 8.880724 4.030837 2.562618 3.493846 3.465918 39 H 10.551077 4.312862 4.500884 4.652464 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012852 5.811814 6.567229 6.203824 5.484711 42 H 12.189147 4.674318 3.655760 2.544444 6.693073 43 H 6.607494 5.156876 4.585113 5.191554 5.964882 44 H 11.682635 6.870285 4.781460 5.187376 7.118570 45 H 4.579923 6.829619 5.821787 6.888204 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721375 9.033270 8.215058 48 H 2.673211 8.049195 7.049606 8.558211 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977034 4.550173 5.268495 4.182044 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140491 8.292068 3.747821 4.554816 6.654146 45 H 8.035053 6.819314 7.355206 9.204479 11.168080 46 H 5.409990 4.671059 4.717693 6.090844 9.582365 47 H 9.745503 8.546076 8.813004 10.685998 13.296836 48 H 7.740956 6.969437 6.783087 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524013 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571161 9.171715 2.215137 10.153552 0.000000 46 H 8.520953 8.401658 4.799680 8.142855 4.297928 47 H 13.147462 11.232667 4.669134 11.548953 2.454288 48 H 10.575992 10.632246 6.335563 9.840466 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8289185213 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3048 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2623 2164. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000247 -0.000004103 -0.000002047 2 9 -0.000000171 -0.000002987 -0.000001982 3 9 0.000000255 0.000001927 -0.000002330 4 8 0.000000131 0.000001840 0.000000707 5 7 -0.000000345 -0.000001595 0.000003095 6 7 0.000000020 -0.000000237 -0.000001268 7 7 -0.000000072 0.000000170 0.000004261 8 7 -0.000000285 -0.000001715 0.000005053 9 7 0.000000123 0.000003279 0.000002306 10 6 -0.000000002 0.000000036 -0.000000256 11 6 0.000000077 -0.000000466 -0.000002294 12 6 -0.000000197 -0.000001867 0.000001275 13 6 0.000000071 0.000000547 -0.000000801 14 6 0.000000279 0.000001451 -0.000003743 15 6 -0.000000025 -0.000001350 -0.000001785 16 6 -0.000000028 -0.000000974 -0.000001642 17 6 0.000000255 0.000002580 -0.000000544 18 6 -0.000000060 -0.000001499 -0.000000856 19 6 0.000000056 -0.000000563 -0.000002184 20 6 0.000000281 0.000003070 -0.000001045 21 6 -0.000000355 -0.000002525 0.000003477 22 6 -0.000000291 -0.000003609 -0.000001237 23 6 0.000000204 0.000001474 -0.000001805 24 6 -0.000000039 -0.000000493 -0.000000190 25 6 -0.000000306 0.000000078 0.000005541 26 6 -0.000000157 -0.000001702 0.000000206 27 6 0.000000085 0.000001712 0.000000072 28 6 -0.000000140 -0.000000756 0.000000918 29 6 0.000000118 0.000002693 0.000000644 30 6 0.000000015 0.000001455 0.000001152 31 6 0.000000411 0.000002550 0.000001624 32 1 -0.000000018 -0.000001727 -0.000003143 33 1 -0.000000248 -0.000001950 0.000001947 34 1 -0.000000304 -0.000003355 0.000000521 35 1 0.000000348 0.000002706 -0.000002954 36 1 0.000000345 0.000002069 -0.000004136 37 1 0.000000304 0.000001044 -0.000005230 38 1 0.000000070 0.000001904 0.000002149 39 1 0.000000315 0.000003791 0.000000085 40 1 -0.000000035 -0.000001804 -0.000002798 41 1 0.000000428 0.000004659 -0.000000801 42 1 -0.000000443 -0.000004012 0.000002630 43 1 -0.000000372 -0.000004911 -0.000001088 44 1 -0.000000164 0.000001188 0.000006722 45 1 -0.000000291 -0.000003403 -0.000000014 46 1 0.000000236 0.000002650 -0.000000228 47 1 -0.000000169 -0.000001677 0.000001134 48 1 0.000000339 0.000004408 0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006722 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000023 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= 9.17D-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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00400 0.00557 0.00664 Eigenvalues --- 0.00907 0.01007 0.01372 0.01422 0.01525 Eigenvalues --- 0.01591 0.01805 0.01886 0.02027 0.02042 Eigenvalues --- 0.02092 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02332 Eigenvalues --- 0.02394 0.02462 0.02832 0.03756 0.03972 Eigenvalues --- 0.04856 0.05007 0.05008 0.05440 0.05628 Eigenvalues --- 0.05670 0.05877 0.06279 0.06862 0.06955 Eigenvalues --- 0.07623 0.08030 0.08428 0.09249 0.12743 Eigenvalues --- 0.14098 0.15120 0.15452 0.15932 0.15998 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16013 Eigenvalues --- 0.16031 0.16055 0.16089 0.16592 0.17235 Eigenvalues --- 0.17636 0.19195 0.19294 0.20740 0.21896 Eigenvalues --- 0.22455 0.22793 0.23033 0.23627 0.23814 Eigenvalues --- 0.23915 0.24299 0.24783 0.24856 0.24964 Eigenvalues --- 0.25191 0.25435 0.25917 0.26070 0.27104 Eigenvalues --- 0.27572 0.28292 0.29477 0.30714 0.31662 Eigenvalues --- 0.31941 0.32682 0.33261 0.33978 0.34392 Eigenvalues --- 0.34471 0.34511 0.34588 0.34884 0.35317 Eigenvalues --- 0.35368 0.35386 0.35431 0.35547 0.35631 Eigenvalues --- 0.35712 0.35775 0.35846 0.36125 0.36185 Eigenvalues --- 0.36501 0.40047 0.41423 0.41965 0.42411 Eigenvalues --- 0.42717 0.43427 0.44708 0.45331 0.46048 Eigenvalues --- 0.46372 0.46749 0.46805 0.47175 0.47342 Eigenvalues --- 0.47866 0.48443 0.49045 0.49816 0.50705 Eigenvalues --- 0.52131 0.53011 0.54346 0.55430 0.59675 Eigenvalues --- 0.62031 0.63637 1.21915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.43302744D-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= 1.42449682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000214 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 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0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000002 0.000004 YES Predicted change in Energy=-2.607213D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992722 -1.522744 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031129 2.790964 -0.214339 8 7 0 -3.939232 3.410033 0.846565 9 7 0 8.794856 0.585934 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969977 15 6 0 0.517612 -1.308602 0.858146 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162283 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361196 -2.155510 21 6 0 -3.401098 2.371495 1.469982 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068965 3.618271 -0.171815 26 6 0 5.138435 -0.425221 1.262305 27 6 0 4.132662 -0.416417 -0.933226 28 6 0 6.369843 -0.126804 0.707047 29 6 0 5.359695 -0.118015 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381459 -0.694084 38 1 0 -1.068246 1.334969 -1.262875 39 1 0 -2.717909 0.173094 -2.524418 40 1 0 -5.975969 -1.371750 0.871468 41 1 0 -5.105674 -0.184810 -3.169255 42 1 0 -3.784983 1.870078 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189385 4.403927 -0.904511 45 1 0 5.064074 -0.541231 2.339007 46 1 0 3.254686 -0.530765 -1.559479 47 1 0 7.242892 -0.012551 1.340622 48 1 0 5.451961 0.002709 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420350 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805217 4.562993 6.340327 2.859708 1.361132 8 N 6.986944 4.558721 5.835072 4.799648 2.196660 9 N 9.349025 12.934204 15.822837 9.619666 11.442434 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581414 21 C 5.764911 3.432855 5.731661 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029914 5.801322 23 C 7.481530 3.594867 1.344256 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174370 6.777576 25 C 6.931789 5.059215 6.174946 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110875 5.013989 7.064218 28 C 6.062490 10.025483 13.530545 7.443623 8.886500 29 C 6.297767 9.530182 12.338344 6.196637 8.252720 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765758 8.564217 10.371460 32 H 2.792819 2.384303 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431604 3.125272 5.125760 37 H 3.964937 4.650110 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638766 2.994062 5.760112 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590229 44 H 7.884209 6.062069 6.605309 4.668571 3.130949 45 H 4.404762 8.663037 12.625249 6.916925 7.887642 46 H 4.928187 7.581411 10.212790 4.183423 6.531884 47 H 6.755625 10.860830 14.509626 8.450187 9.722265 48 H 7.127438 10.039393 12.483885 6.422479 8.675733 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152587 13.296737 0.000000 10 C 3.259823 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329019 4.134864 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254926 12.994705 2.566496 17 C 5.484121 3.630009 4.466132 12.256975 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697661 14.281079 3.858724 20 C 6.819302 4.602430 4.890576 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512939 22 C 2.318919 6.444851 7.937456 7.764791 4.748047 23 C 7.395724 5.194968 4.979738 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399631 5.567890 25 C 6.594341 1.327911 1.355664 12.344741 4.069096 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985443 9.108504 4.835859 5.723332 28 C 4.879160 8.940842 10.899803 3.515417 7.935565 29 C 4.222148 8.046240 10.219017 3.514426 7.023802 30 C 5.079201 8.971198 11.071210 2.592825 8.038239 31 C 6.469308 10.144710 12.275027 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752433 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183342 6.417064 7.837779 10.016325 3.494640 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242534 3.558282 4.830416 11.547099 2.716357 40 H 7.615014 5.836859 5.197534 15.126459 4.719945 41 H 7.550286 5.199960 5.514552 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264593 8.659049 7.723976 5.755724 44 H 7.321919 2.102271 2.148572 12.605190 4.910160 45 H 4.100924 8.244089 9.944817 5.638846 7.038070 46 H 2.461414 6.386166 8.548180 5.654356 5.009852 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327358 10.559979 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048121 7.132714 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813260 7.234808 7.034328 45 H 6.337475 6.752513 8.532345 6.954550 4.842739 46 H 4.582765 5.550657 6.334040 4.472173 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840236 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402779 4.126544 6.926038 4.114576 4.740680 22 C 6.650013 7.239911 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288004 9.147659 25 C 4.568022 4.127703 7.415052 5.157365 4.759228 26 C 9.124217 9.107221 2.503324 10.490436 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982128 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524604 8.803603 3.759365 10.793572 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572957 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198984 4.728569 4.236823 5.201150 35 H 4.536969 3.777136 4.084894 5.553131 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598188 4.284650 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883544 3.402294 1.083672 42 H 3.308716 4.620112 7.163354 3.951552 5.120585 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449388 4.657377 8.148061 5.914231 5.172649 45 H 9.207035 9.458917 2.733592 10.582814 10.810105 46 H 7.471046 6.707830 2.674929 8.705125 8.044331 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896468 8.927528 4.628972 11.106120 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218823 8.242734 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384832 3.777865 9.803628 1.404090 8.289867 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579979 4.954228 11.045193 2.426793 9.314984 30 C 10.391746 5.209732 12.190230 2.806806 10.224742 31 C 11.665635 6.608605 13.464074 4.230118 11.364236 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363904 6.447486 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582583 8.531009 2.162926 10.015068 5.868511 41 H 5.564422 9.384363 2.145002 9.807242 5.253213 42 H 1.081376 6.874888 4.810034 8.375842 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764174 8.850067 1.081018 45 H 8.994348 2.702394 11.292735 2.164377 9.473754 46 H 7.867668 4.051525 8.926570 2.148256 7.689517 47 H 10.908480 5.048645 13.172174 3.409699 11.036518 48 H 10.017569 5.899584 11.226759 3.410457 9.563209 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239929 6.896302 6.477627 7.221725 34 H 6.982064 6.636259 8.247131 7.956017 8.687539 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374038 7.590672 6.619820 7.638296 38 H 6.928036 5.497769 7.832147 6.594414 7.693480 39 H 8.741818 7.057602 9.649846 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648941 12.641973 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277614 8.870309 10.478556 10.118851 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766351 10.700630 9.689714 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189148 4.674316 3.655760 2.544444 6.693072 43 H 6.607495 5.156875 4.585113 5.191552 5.964882 44 H 11.682640 6.870284 4.781460 5.187375 7.118569 45 H 4.579924 6.829619 5.821784 6.888200 6.745121 46 H 4.593559 5.575373 4.870781 6.225575 3.671757 47 H 2.674581 8.946448 7.721373 9.033267 8.215059 48 H 2.673211 8.049194 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550173 5.268494 4.182041 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140489 8.292067 3.747821 4.554814 6.654141 45 H 8.035054 6.819315 7.355204 9.204478 11.168078 46 H 5.409989 4.671056 4.717698 6.090847 9.582366 47 H 9.745503 8.546078 8.813003 10.685998 13.296835 48 H 7.740955 6.969435 6.783092 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464223 4.165662 9.284381 0.000000 45 H 11.571160 9.171711 2.215137 10.153550 0.000000 46 H 8.520955 8.401661 4.799680 8.142863 4.297928 47 H 13.147461 11.232665 4.669134 11.548953 2.454288 48 H 10.575994 10.632250 6.335563 9.840474 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290312496 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.82D-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 -0.000000271 -0.000004079 -0.000002005 2 9 -0.000000163 -0.000002999 -0.000001908 3 9 0.000000260 0.000001926 -0.000002319 4 8 0.000000126 0.000001770 0.000000694 5 7 -0.000000142 -0.000001528 0.000002988 6 7 0.000000080 -0.000000229 -0.000001211 7 7 -0.000000236 0.000000250 0.000004299 8 7 -0.000000361 -0.000001574 0.000005037 9 7 0.000000150 0.000003291 0.000002296 10 6 0.000000025 0.000000037 -0.000000266 11 6 0.000000048 -0.000000498 -0.000002331 12 6 -0.000000189 -0.000001889 0.000001320 13 6 0.000000102 0.000000550 -0.000000887 14 6 0.000000273 0.000001460 -0.000003744 15 6 -0.000000046 -0.000001361 -0.000001834 16 6 0.000000012 -0.000000979 -0.000001667 17 6 0.000000197 0.000002569 -0.000000558 18 6 -0.000000052 -0.000001469 -0.000000892 19 6 -0.000000011 -0.000000581 -0.000002161 20 6 0.000000347 0.000003078 -0.000001006 21 6 -0.000000482 -0.000002569 0.000003511 22 6 -0.000000238 -0.000003625 -0.000001277 23 6 0.000000210 0.000001498 -0.000001895 24 6 -0.000000061 -0.000000492 -0.000000244 25 6 -0.000000151 -0.000000041 0.000005522 26 6 -0.000000280 -0.000001720 0.000000185 27 6 0.000000146 0.000001709 0.000000161 28 6 -0.000000075 -0.000000747 0.000001023 29 6 0.000000011 0.000002668 0.000000622 30 6 -0.000000058 0.000001453 0.000001089 31 6 0.000000429 0.000002542 0.000001613 32 1 -0.000000023 -0.000001725 -0.000003141 33 1 -0.000000246 -0.000001964 0.000001949 34 1 -0.000000310 -0.000003359 0.000000552 35 1 0.000000353 0.000002710 -0.000002957 36 1 0.000000346 0.000002071 -0.000004134 37 1 0.000000305 0.000001048 -0.000005227 38 1 0.000000065 0.000001904 0.000002158 39 1 0.000000308 0.000003788 0.000000103 40 1 -0.000000040 -0.000001808 -0.000002783 41 1 0.000000427 0.000004654 -0.000000786 42 1 -0.000000451 -0.000004016 0.000002669 43 1 -0.000000374 -0.000004917 -0.000001091 44 1 -0.000000181 0.000001190 0.000006739 45 1 -0.000000269 -0.000003407 -0.000000013 46 1 0.000000266 0.000002663 -0.000000220 47 1 -0.000000136 -0.000001674 0.000001128 48 1 0.000000366 0.000004419 0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006739 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000030 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= 6.61D-06 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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00227 0.00405 0.00557 0.00664 Eigenvalues --- 0.00907 0.01007 0.01373 0.01421 0.01523 Eigenvalues --- 0.01591 0.01806 0.01886 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02123 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02207 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02263 0.02271 0.02331 Eigenvalues --- 0.02394 0.02462 0.02830 0.03740 0.03970 Eigenvalues --- 0.04860 0.05007 0.05012 0.05440 0.05628 Eigenvalues --- 0.05670 0.05878 0.06290 0.06863 0.06958 Eigenvalues --- 0.07624 0.08037 0.08429 0.09248 0.12739 Eigenvalues --- 0.14092 0.15113 0.15451 0.15935 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16012 0.16013 Eigenvalues --- 0.16030 0.16054 0.16090 0.16601 0.17235 Eigenvalues --- 0.17641 0.19197 0.19296 0.20746 0.21893 Eigenvalues --- 0.22453 0.22775 0.23029 0.23629 0.23819 Eigenvalues --- 0.23918 0.24300 0.24786 0.24859 0.24964 Eigenvalues --- 0.25191 0.25434 0.25917 0.26071 0.27104 Eigenvalues --- 0.27553 0.28286 0.29478 0.30714 0.31653 Eigenvalues --- 0.31940 0.32685 0.33252 0.33997 0.34392 Eigenvalues --- 0.34474 0.34512 0.34589 0.34884 0.35322 Eigenvalues --- 0.35369 0.35390 0.35441 0.35547 0.35633 Eigenvalues --- 0.35713 0.35783 0.35846 0.36130 0.36178 Eigenvalues --- 0.36514 0.40151 0.41399 0.41771 0.42392 Eigenvalues --- 0.42928 0.43417 0.44685 0.45331 0.46073 Eigenvalues --- 0.46440 0.46749 0.46817 0.47193 0.47354 Eigenvalues --- 0.47887 0.48450 0.48997 0.49822 0.50647 Eigenvalues --- 0.52108 0.53014 0.54323 0.55483 0.59685 Eigenvalues --- 0.62033 0.63684 1.21950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.38205652D-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= 1.41794168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000512 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 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0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.015328D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455155 2.590412 2 9 0 -3.561805 -1.048579 1.718496 3 9 0 -6.947586 -0.992724 -1.522743 4 8 0 -0.807697 0.399011 -1.193995 5 7 0 -2.257703 1.996760 0.867592 6 7 0 1.601003 -1.023007 0.195968 7 7 0 -2.031127 2.790963 -0.214343 8 7 0 -3.939228 3.410037 0.846561 9 7 0 8.794854 0.585940 -1.736203 10 6 0 -1.524002 -0.145535 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428953 0.829412 1.090658 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410557 -0.969975 15 6 0 0.517612 -1.308603 0.858147 16 6 0 -3.939355 -0.824891 0.434461 17 6 0 -3.439156 -0.162285 -1.786838 18 6 0 2.690546 -0.894718 1.029833 19 6 0 -5.271810 -1.035795 0.120706 20 6 0 -4.765742 -0.361198 -2.155509 21 6 0 -3.401095 2.371499 1.469979 22 6 0 2.418682 -1.092750 2.364821 23 6 0 -5.660265 -0.796008 -1.189380 24 6 0 3.998796 -0.576507 0.455270 25 6 0 -3.068961 3.618272 -0.171820 26 6 0 5.138436 -0.425229 1.262305 27 6 0 4.132660 -0.416407 -0.933224 28 6 0 6.369843 -0.126811 0.707047 29 6 0 5.359692 -0.118004 -1.501017 30 6 0 6.491487 0.029282 -0.683885 31 6 0 7.756017 0.335144 -1.261147 32 1 0 -1.480524 -1.969673 1.008034 33 1 0 -0.389165 1.150146 1.201206 34 1 0 -1.756461 0.368728 2.023413 35 1 0 -0.120668 -1.965497 -1.733655 36 1 0 -1.752438 -2.573017 -1.398519 37 1 0 -0.343009 -3.381461 -0.694081 38 1 0 -1.068245 1.334966 -1.262877 39 1 0 -2.717910 0.173091 -2.524418 40 1 0 -5.975969 -1.371750 0.871470 41 1 0 -5.105674 -0.184813 -3.169254 42 1 0 -3.784981 1.870084 2.347811 43 1 0 3.092951 -1.056325 3.208599 44 1 0 -3.189380 4.403927 -0.904517 45 1 0 5.064076 -0.541247 2.339006 46 1 0 3.254682 -0.530749 -1.559476 47 1 0 7.242894 -0.012564 1.340620 48 1 0 5.451956 0.002727 -2.575247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687458 0.000000 4 O 4.497245 4.261834 6.304223 0.000000 5 N 4.899541 3.420352 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945674 7 N 5.805219 4.562996 6.340328 2.859708 1.361132 8 N 6.986946 4.558725 5.835076 4.799648 2.196661 9 N 9.349025 12.934203 15.822837 9.619664 11.442430 10 C 3.769698 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386933 3.823068 12 C 3.503000 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371789 2.818886 5.004363 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764914 3.432859 5.731664 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801323 23 C 7.481530 3.594867 1.344256 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777573 25 C 6.931791 5.059218 6.174949 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486084 7.792606 27 C 4.985272 8.163090 11.110873 5.013984 7.064209 28 C 6.062490 10.025483 13.530546 7.443624 8.886500 29 C 6.297767 9.530180 12.338342 6.196633 8.252711 30 C 6.763562 10.392395 13.503956 7.326322 9.100900 31 C 8.182227 11.784992 14.765757 8.564216 10.371455 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169201 3.894564 7.417862 2.544870 2.078338 34 H 3.161208 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959789 6.899100 2.520743 5.199316 36 H 4.846250 3.913247 5.431604 3.125271 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097476 4.559354 6.328689 0.973982 2.528177 39 H 6.397341 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638769 2.994067 5.760115 4.855169 2.130651 43 H 2.443806 6.819548 11.099640 6.059364 6.590231 44 H 7.884211 6.062073 6.605313 4.668572 3.130949 45 H 4.404762 8.663039 12.625251 6.916929 7.887649 46 H 4.928187 7.581407 10.212787 4.183414 6.531872 47 H 6.755625 10.860831 14.509627 8.450189 9.722268 48 H 7.127438 10.039390 12.483882 6.422473 8.675722 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620597 11.152580 13.296730 0.000000 10 C 3.259822 2.981957 4.402457 10.472506 0.000000 11 C 2.489960 4.477481 5.836220 10.058491 1.558256 12 C 3.662317 2.431733 3.608419 10.610215 1.545996 13 C 4.680623 3.329020 4.134867 11.886864 1.529506 14 C 2.976566 5.407595 6.876438 10.043154 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549027 4.139648 4.254931 12.994704 2.566496 17 C 5.484120 3.630009 4.466133 12.256975 2.548595 18 C 1.378003 6.117713 7.906858 6.863372 4.428594 19 C 6.873237 5.025770 4.697666 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736130 3.512940 22 C 2.318919 6.444852 7.937457 7.764791 4.748048 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938891 8.891449 5.399631 5.567889 25 C 6.594339 1.327911 1.355664 12.344734 4.069097 26 C 3.742705 7.995437 9.863371 4.835587 6.807123 27 C 2.837662 6.985433 9.108495 4.835859 5.723329 28 C 4.879160 8.940842 10.899803 3.515418 7.935566 29 C 4.222147 8.046230 10.219007 3.514427 7.023799 30 C 5.079201 8.971192 11.071205 2.592826 8.038238 31 C 6.469308 10.144704 12.275021 1.169513 9.364057 32 H 3.324371 4.945809 5.917142 10.938254 2.137545 33 H 3.113498 2.718842 4.223248 9.658825 2.161911 34 H 4.068052 3.309112 3.924158 11.203220 2.202348 35 H 2.752433 5.346221 7.080627 9.273423 2.816528 36 H 4.023741 5.500203 6.754211 11.015372 2.759894 37 H 3.183343 6.417064 7.837781 10.016328 3.494640 38 H 3.848786 2.036294 4.122886 9.902818 1.933741 39 H 5.242534 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836862 5.197540 15.126458 4.719945 41 H 7.550286 5.199960 5.514554 13.995442 4.713505 42 H 6.481453 3.238620 2.156154 13.288358 3.897817 43 H 3.361987 7.264594 8.659050 7.723976 5.755725 44 H 7.321916 2.102271 2.148572 12.605181 4.910161 45 H 4.100924 8.244097 9.944824 5.638847 7.038074 46 H 2.461414 6.386151 8.548166 5.654356 5.009846 47 H 5.844840 9.812499 11.704621 3.497661 8.886345 48 H 4.854029 8.327343 10.559964 3.495583 7.401765 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591499 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532047 3.406174 5.982961 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642764 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721833 27 C 5.227420 6.048116 7.132711 5.283743 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328034 8.411495 6.556732 5.516242 30 C 7.549566 8.156138 9.488589 7.656465 6.313080 31 C 8.920984 9.494154 10.794076 8.952620 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222287 2.434096 2.691947 3.769566 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056532 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034328 45 H 6.337475 6.752519 8.532347 6.954548 4.842739 46 H 4.582764 5.550647 6.334035 4.472178 3.733834 47 H 8.292709 8.716212 10.397163 8.668250 6.865998 48 H 7.061323 7.840228 8.701611 6.855040 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391155 8.125717 2.427414 0.000000 21 C 3.402782 4.126545 6.926037 4.114580 4.740681 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568025 4.127704 7.415050 5.157369 4.759230 26 C 9.124218 9.107223 2.503323 10.490437 10.477514 27 C 8.197246 7.624017 2.482351 9.483589 8.982125 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524602 8.803600 3.759365 10.793570 10.149478 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218542 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700737 5.457660 5.718927 34 H 2.952037 4.198983 4.728569 4.236822 5.201150 35 H 4.536969 3.777138 4.084894 5.553131 4.932388 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020435 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883544 3.402294 1.083672 42 H 3.308720 4.620113 7.163354 3.951556 5.120587 43 H 7.563249 8.271767 2.221501 8.916542 9.540225 44 H 5.449391 4.657379 8.148059 5.914235 5.172651 45 H 9.207037 9.458920 2.733592 10.582816 10.810107 46 H 7.471043 6.707826 2.674929 8.705122 8.044327 47 H 11.248276 11.131470 4.647436 12.615587 12.512067 48 H 9.896465 8.927524 4.628972 11.106117 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029867 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218827 8.242730 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384824 3.777865 9.803626 1.404090 8.289856 28 C 10.114092 4.392372 12.197039 2.426413 10.192599 29 C 9.579970 4.954228 11.045191 2.426793 9.314972 30 C 10.391741 5.209731 12.190229 2.806806 10.224736 31 C 11.665630 6.608606 13.464073 4.230118 11.364229 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774092 3.893347 34 H 2.649944 4.436698 5.188288 6.039497 4.135365 35 H 6.311419 4.899745 5.687800 4.867307 6.504632 36 H 5.949335 5.809661 4.297977 6.363905 6.447487 37 H 6.865245 4.714024 5.933220 5.295285 7.529929 38 H 3.739665 5.586829 5.062914 5.681608 3.225951 39 H 4.610308 7.203581 3.373267 7.386107 4.186553 40 H 4.582587 8.531009 2.162926 10.015067 5.868515 41 H 5.564423 9.384364 2.145002 9.807242 5.253215 42 H 1.081376 6.874889 4.810037 8.375840 3.149188 43 H 7.546218 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850063 1.081018 45 H 8.994355 2.702394 11.292737 2.164377 9.473761 46 H 7.867656 4.051525 8.926567 2.148256 7.689501 47 H 10.908483 5.048645 13.172175 3.409699 11.036522 48 H 10.017556 5.899584 11.226756 3.410457 9.563192 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714526 3.714980 2.451258 2.450562 1.423313 32 H 6.801514 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239922 6.896303 6.477620 7.221722 34 H 6.982067 6.636255 8.247132 7.956013 8.687538 35 H 6.245509 4.596865 7.173878 5.788065 6.985825 36 H 7.692667 6.285049 8.740068 7.524625 8.674385 37 H 6.527863 5.374043 7.590671 6.619825 7.638298 38 H 6.928039 5.497762 7.832148 6.594407 7.693477 39 H 8.741820 7.057599 9.649847 8.147375 9.392615 40 H 11.161481 10.312806 12.409512 11.648939 12.641973 41 H 11.164153 9.507906 12.112662 10.597706 11.862422 42 H 9.277616 8.870302 10.478557 10.118844 10.871316 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766340 10.700629 9.689700 10.625694 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410642 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548180 3.310838 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944194 2.495889 4.741206 4.512594 1.773153 37 H 8.929106 2.486822 4.912200 4.842162 1.770622 38 H 8.880723 4.030837 2.562619 3.493846 3.465918 39 H 10.551078 4.312862 4.500885 4.652464 3.456086 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203824 5.484713 42 H 12.189144 4.674318 3.655760 2.544444 6.693074 43 H 6.607495 5.156875 4.585114 5.191554 5.964881 44 H 11.682632 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829618 5.821790 6.888206 6.745119 46 H 4.593560 5.575373 4.870769 6.225568 3.671761 47 H 2.674582 8.946448 7.721377 9.033271 8.215058 48 H 2.673211 8.049195 7.049599 8.558206 5.969616 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650283 2.379670 0.000000 40 H 4.943087 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156896 6.977034 4.550173 5.268495 4.182045 43 H 6.855923 5.695874 6.559567 8.255001 9.370538 44 H 7.140490 8.292067 3.747821 4.554815 6.654146 45 H 8.035052 6.819311 7.355210 9.204482 11.168080 46 H 5.409992 4.671065 4.717686 6.090841 9.582364 47 H 9.745502 8.546076 8.813006 10.686000 13.296836 48 H 7.740958 6.969442 6.783081 8.171799 12.015261 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571163 9.171718 2.215137 10.153558 0.000000 46 H 8.520951 8.401651 4.799680 8.142845 4.297928 47 H 13.147463 11.232668 4.669134 11.548956 2.454288 48 H 10.575990 10.632239 6.335563 9.840456 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935643 0.0605517 0.0594128 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 3101.8289309597 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2050 113. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.27D-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 -0.000000244 -0.000004096 -0.000002069 2 9 -0.000000192 -0.000002962 -0.000002073 3 9 0.000000262 0.000001930 -0.000002334 4 8 0.000000138 0.000001838 0.000000685 5 7 -0.000000465 -0.000001646 0.000003257 6 7 -0.000000098 -0.000000260 -0.000001255 7 7 -0.000000025 0.000000035 0.000004371 8 7 -0.000000285 -0.000001734 0.000005082 9 7 0.000000199 0.000003299 0.000002275 10 6 -0.000000002 0.000000023 -0.000000205 11 6 0.000000067 -0.000000473 -0.000002286 12 6 -0.000000238 -0.000001792 0.000001277 13 6 0.000000038 0.000000508 -0.000000730 14 6 0.000000285 0.000001444 -0.000003747 15 6 -0.000000012 -0.000001345 -0.000001838 16 6 -0.000000078 -0.000000999 -0.000001621 17 6 0.000000315 0.000002589 -0.000000518 18 6 -0.000000135 -0.000001516 -0.000000846 19 6 0.000000149 -0.000000538 -0.000002196 20 6 0.000000202 0.000003063 -0.000001083 21 6 -0.000000142 -0.000002603 0.000003356 22 6 -0.000000281 -0.000003622 -0.000001149 23 6 0.000000188 0.000001450 -0.000001720 24 6 0.000000041 -0.000000484 -0.000000106 25 6 -0.000000447 0.000000248 0.000005486 26 6 0.000000071 -0.000001651 0.000000152 27 6 0.000000122 0.000001730 -0.000000058 28 6 -0.000000153 -0.000000726 0.000000612 29 6 0.000000456 0.000002746 0.000000776 30 6 0.000000200 0.000001492 0.000001174 31 6 -0.000000183 0.000002403 0.000001879 32 1 -0.000000006 -0.000001719 -0.000003154 33 1 -0.000000248 -0.000001963 0.000001945 34 1 -0.000000290 -0.000003334 0.000000479 35 1 0.000000347 0.000002708 -0.000002953 36 1 0.000000344 0.000002068 -0.000004135 37 1 0.000000303 0.000001048 -0.000005232 38 1 0.000000073 0.000001905 0.000002135 39 1 0.000000344 0.000003804 0.000000060 40 1 -0.000000022 -0.000001797 -0.000002816 41 1 0.000000423 0.000004664 -0.000000824 42 1 -0.000000422 -0.000003970 0.000002565 43 1 -0.000000357 -0.000004909 -0.000001081 44 1 -0.000000166 0.000001204 0.000006710 45 1 -0.000000308 -0.000003406 -0.000000005 46 1 0.000000188 0.000002643 -0.000000251 47 1 -0.000000260 -0.000001691 0.000001094 48 1 0.000000304 0.000004397 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000047 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= 1.50D-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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00400 0.00558 0.00662 Eigenvalues --- 0.00908 0.01008 0.01372 0.01420 0.01524 Eigenvalues --- 0.01592 0.01806 0.01887 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02232 0.02257 0.02263 0.02271 0.02332 Eigenvalues --- 0.02395 0.02462 0.02828 0.03751 0.03972 Eigenvalues --- 0.04860 0.05007 0.05020 0.05439 0.05628 Eigenvalues --- 0.05670 0.05879 0.06306 0.06860 0.06955 Eigenvalues --- 0.07627 0.08037 0.08427 0.09249 0.12739 Eigenvalues --- 0.14107 0.15120 0.15450 0.15930 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16030 0.16055 0.16088 0.16585 0.17234 Eigenvalues --- 0.17648 0.19202 0.19301 0.20743 0.21894 Eigenvalues --- 0.22457 0.22778 0.23024 0.23632 0.23818 Eigenvalues --- 0.23923 0.24295 0.24792 0.24851 0.24964 Eigenvalues --- 0.25194 0.25447 0.25920 0.26070 0.27090 Eigenvalues --- 0.27597 0.28299 0.29486 0.30721 0.31719 Eigenvalues --- 0.31962 0.32675 0.33259 0.34012 0.34395 Eigenvalues --- 0.34474 0.34511 0.34589 0.34884 0.35309 Eigenvalues --- 0.35370 0.35387 0.35437 0.35546 0.35632 Eigenvalues --- 0.35711 0.35777 0.35850 0.36145 0.36196 Eigenvalues --- 0.36502 0.40070 0.41439 0.42013 0.42434 Eigenvalues --- 0.42653 0.43497 0.44741 0.45335 0.46078 Eigenvalues --- 0.46449 0.46763 0.46828 0.47178 0.47332 Eigenvalues --- 0.47844 0.48437 0.49081 0.49815 0.50927 Eigenvalues --- 0.52172 0.53016 0.54390 0.55369 0.59627 Eigenvalues --- 0.62064 0.63737 1.21911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.21986408D-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= 1.42448536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 -0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 -0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 -0.00000 0.00000 -0.00000 -0.00000 1.04841 D12 3.10301 -0.00000 0.00000 -0.00000 -0.00000 3.10301 D13 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 D14 -2.28157 -0.00000 0.00000 -0.00000 -0.00000 -2.28157 D15 -0.22697 0.00000 0.00000 -0.00000 -0.00000 -0.22697 D16 -0.02257 0.00000 0.00000 0.00000 0.00000 -0.02257 D17 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D18 -2.99087 0.00000 0.00000 0.00000 0.00000 -2.99087 D19 0.16094 -0.00000 0.00000 -0.00000 -0.00000 0.16094 D20 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D21 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 0.00000 0.00000 -0.00000 -0.00000 3.12844 D26 0.01820 -0.00000 0.00000 -0.00000 -0.00000 0.01820 D27 -3.13418 0.00000 0.00000 0.00000 0.00000 -3.13418 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D31 1.21805 0.00000 0.00000 -0.00000 -0.00000 1.21805 D32 -3.01975 -0.00000 0.00000 -0.00000 -0.00000 -3.01975 D33 -3.01109 -0.00000 0.00000 -0.00000 -0.00000 -3.01109 D34 -0.84137 0.00000 0.00000 -0.00000 -0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 0.00000 0.00000 -0.00000 -0.00000 -0.92321 D39 1.28089 0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90743 -0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 0.00000 0.00000 0.00000 0.00000 1.23258 D44 -0.86910 0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07481 0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 -0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97964 -0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 0.00000 0.00000 0.00000 0.00000 -0.95044 D53 2.17990 0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 0.00000 0.00000 -0.00000 -0.00000 1.11691 D55 -0.98186 0.00000 0.00000 -0.00000 -0.00000 -0.98186 D56 -3.07468 0.00000 0.00000 -0.00000 -0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 -0.00000 -0.00000 -1.06861 D58 3.11581 -0.00000 0.00000 -0.00000 -0.00000 3.11581 D59 1.02299 -0.00000 0.00000 -0.00000 -0.00000 1.02299 D60 -3.13257 -0.00000 0.00000 -0.00000 -0.00000 -3.13257 D61 1.05185 -0.00000 0.00000 -0.00000 -0.00000 1.05185 D62 -1.04097 -0.00000 0.00000 -0.00000 -0.00000 -1.04097 D63 1.78004 -0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 -0.00000 0.00000 -0.00000 -0.00000 -1.35724 D65 -2.32874 0.00000 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0.00000 0.00000 3.13659 D84 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13320 -0.00000 0.00000 -0.00001 -0.00001 3.13319 D90 -0.00881 -0.00000 0.00000 -0.00001 -0.00001 -0.00882 D91 -0.01301 -0.00000 0.00000 -0.00001 -0.00001 -0.01302 D92 3.12817 -0.00000 0.00000 -0.00001 -0.00001 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000006 0.000004 NO Predicted change in Energy=-9.512821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590411 2 9 0 -3.561805 -1.048578 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399015 -1.193994 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031130 2.790965 -0.214338 8 7 0 -3.939233 3.410032 0.846566 9 7 0 8.794857 0.585933 -1.736203 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969977 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939356 -0.824889 0.434460 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401098 2.371494 1.469983 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068966 3.618271 -0.171814 26 6 0 5.138435 -0.425220 1.262305 27 6 0 4.132663 -0.416418 -0.933226 28 6 0 6.369843 -0.126803 0.707047 29 6 0 5.359696 -0.118017 -1.501019 30 6 0 6.491488 0.029278 -0.683885 31 6 0 7.756019 0.335139 -1.261147 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389166 1.150148 1.201207 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965493 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381458 -0.694085 38 1 0 -1.068246 1.334969 -1.262875 39 1 0 -2.717908 0.173093 -2.524418 40 1 0 -5.975969 -1.371749 0.871467 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870076 2.347814 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189386 4.403927 -0.904509 45 1 0 5.064073 -0.541229 2.339007 46 1 0 3.254686 -0.530766 -1.559479 47 1 0 7.242892 -0.012549 1.340621 48 1 0 5.451961 0.002706 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420348 6.053568 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805216 4.562992 6.340327 2.859709 1.361132 8 N 6.986943 4.558719 5.835072 4.799648 2.196661 9 N 9.349024 12.934205 15.822837 9.619666 11.442436 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764911 3.432853 5.731661 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858816 24 C 3.975477 7.679928 11.131444 5.174370 6.777576 25 C 6.931789 5.059213 6.174946 4.064702 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792604 27 C 4.985272 8.163093 11.110875 5.013989 7.064219 28 C 6.062490 10.025484 13.530545 7.443623 8.886500 29 C 6.297767 9.530183 12.338344 6.196638 8.252722 30 C 6.763562 10.392397 13.503957 7.326324 9.100905 31 C 8.182227 11.784994 14.765758 8.564218 10.371461 32 H 2.792819 2.384304 6.103116 3.303376 4.044293 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161204 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913248 5.431603 3.125272 5.125760 37 H 3.964937 4.650111 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638765 2.994060 5.760112 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590229 44 H 7.884209 6.062068 6.605309 4.668572 3.130950 45 H 4.404762 8.663038 12.625249 6.916925 7.887641 46 H 4.928188 7.581412 10.212790 4.183424 6.531887 47 H 6.755625 10.860830 14.509626 8.450186 9.722265 48 H 7.127438 10.039394 12.483885 6.422480 8.675736 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152588 13.296739 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329019 4.134864 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139645 4.254925 12.994705 2.566496 17 C 5.484120 3.630010 4.466132 12.256975 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697660 14.281079 3.858724 20 C 6.819302 4.602431 4.890577 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194968 4.979738 14.531321 4.325136 24 C 2.452756 6.938895 8.891453 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344743 4.069097 26 C 3.742706 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985445 9.108506 4.835859 5.723333 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046243 10.219019 3.514426 7.023803 30 C 5.079201 8.971199 11.071212 2.592825 8.038240 31 C 6.469308 10.144711 12.275029 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309111 3.924158 11.203222 2.202348 35 H 2.752433 5.346222 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183342 6.417065 7.837779 10.016325 3.494640 38 H 3.848788 2.036295 4.122886 9.902823 1.933741 39 H 5.242533 3.558283 4.830418 11.547098 2.716357 40 H 7.615014 5.836859 5.197533 15.126459 4.719945 41 H 7.550286 5.199961 5.514553 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288363 3.897815 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321920 2.102271 2.148572 12.605192 4.910161 45 H 4.100924 8.244089 9.944816 5.638846 7.038070 46 H 2.461414 6.386169 8.548182 5.654356 5.009853 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854030 8.327361 10.559982 3.495583 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820195 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048123 7.132715 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328040 8.411499 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354811 7.007439 42 H 4.941574 2.866059 3.708969 6.203299 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813261 7.234809 7.034329 45 H 6.337475 6.752513 8.532344 6.954550 4.842739 46 H 4.582765 5.550658 6.334041 4.472173 3.733834 47 H 8.292708 8.716208 10.397161 8.668251 6.865998 48 H 7.061324 7.840237 8.701616 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126544 6.926038 4.114575 4.740680 22 C 6.650014 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568021 4.127704 7.415052 5.157364 4.759229 26 C 9.124218 9.107221 2.503324 10.490436 10.477512 27 C 8.197249 7.624019 2.482351 9.483591 8.982128 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874449 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620112 7.163354 3.951551 5.120585 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449387 4.657379 8.148062 5.914230 5.172650 45 H 9.207035 9.458917 2.733592 10.582814 10.810104 46 H 7.471047 6.707831 2.674929 8.705125 8.044331 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896469 8.927529 4.628973 11.106121 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712654 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218823 8.242735 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261099 27 C 8.384833 3.777866 9.803628 1.404090 8.289869 28 C 10.114092 4.392372 12.197038 2.426413 10.192600 29 C 9.579980 4.954228 11.045193 2.426793 9.314987 30 C 10.391747 5.209731 12.190230 2.806806 10.224744 31 C 11.665636 6.608605 13.464074 4.230118 11.364238 32 H 4.769458 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188290 6.039497 4.135365 35 H 6.311418 4.899746 5.687799 4.867307 6.504632 36 H 5.949333 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681610 3.225952 39 H 4.610309 7.203580 3.373268 7.386107 4.186554 40 H 4.582581 8.531009 2.162926 10.015068 5.868510 41 H 5.564423 9.384363 2.145002 9.807241 5.253215 42 H 1.081376 6.874887 4.810034 8.375842 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764175 8.850068 1.081018 45 H 8.994348 2.702394 11.292735 2.164377 9.473753 46 H 7.867670 4.051525 8.926571 2.148256 7.689520 47 H 10.908480 5.048645 13.172174 3.409699 11.036519 48 H 10.017571 5.899584 11.226759 3.410457 9.563212 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239930 6.896303 6.477629 7.221726 34 H 6.982064 6.636259 8.247130 7.956017 8.687539 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374037 7.590672 6.619820 7.638295 38 H 6.928037 5.497771 7.832148 6.594416 7.693481 39 H 8.741818 7.057602 9.649845 8.147378 9.392616 40 H 11.161481 10.312809 12.409512 11.648941 12.641974 41 H 11.164151 9.507908 12.112660 10.597708 11.862422 42 H 9.277614 8.870310 10.478556 10.118853 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766354 10.700630 9.689716 10.625703 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564224 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203826 5.484710 42 H 12.189149 4.674315 3.655760 2.544444 6.693072 43 H 6.607495 5.156876 4.585113 5.191551 5.964882 44 H 11.682642 6.870284 4.781460 5.187375 7.118570 45 H 4.579924 6.829619 5.821783 6.888199 6.745122 46 H 4.593559 5.575373 4.870782 6.225576 3.671757 47 H 2.674581 8.946448 7.721373 9.033267 8.215059 48 H 2.673211 8.049195 7.049611 8.558213 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247240 4.716443 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268495 4.182039 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140490 8.292068 3.747822 4.554816 6.654140 45 H 8.035054 6.819316 7.355204 9.204477 11.168079 46 H 5.409988 4.671054 4.717700 6.090847 9.582367 47 H 9.745503 8.546078 8.813003 10.685997 13.296835 48 H 7.740956 6.969434 6.783094 8.171804 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571160 9.171711 2.215137 10.153550 0.000000 46 H 8.520955 8.401663 4.799680 8.142866 4.297929 47 H 13.147461 11.232665 4.669134 11.548953 2.454288 48 H 10.575994 10.632251 6.335563 9.840478 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8290179885 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2905 1148. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000238 -0.000004079 -0.000002096 2 9 -0.000000184 -0.000002966 -0.000002069 3 9 0.000000245 0.000001928 -0.000002340 4 8 0.000000154 0.000001776 0.000000673 5 7 -0.000000513 -0.000001590 0.000003341 6 7 -0.000000067 -0.000000265 -0.000001310 7 7 0.000000056 0.000000082 0.000004244 8 7 -0.000000254 -0.000001767 0.000005133 9 7 0.000000141 0.000003281 0.000002304 10 6 0.000000002 0.000000026 -0.000000247 11 6 0.000000088 -0.000000493 -0.000002295 12 6 -0.000000221 -0.000001810 0.000001281 13 6 0.000000036 0.000000505 -0.000000740 14 6 0.000000277 0.000001468 -0.000003733 15 6 -0.000000058 -0.000001352 -0.000001789 16 6 -0.000000038 -0.000001003 -0.000001611 17 6 0.000000312 0.000002585 -0.000000523 18 6 -0.000000081 -0.000001477 -0.000000826 19 6 0.000000131 -0.000000545 -0.000002189 20 6 0.000000247 0.000003077 -0.000001095 21 6 -0.000000244 -0.000002553 0.000003316 22 6 -0.000000295 -0.000003640 -0.000001163 23 6 0.000000182 0.000001448 -0.000001725 24 6 0.000000007 -0.000000490 -0.000000130 25 6 -0.000000470 0.000000213 0.000005530 26 6 -0.000000003 -0.000001659 0.000000228 27 6 0.000000106 0.000001713 -0.000000063 28 6 -0.000000131 -0.000000720 0.000000677 29 6 0.000000374 0.000002719 0.000000742 30 6 0.000000102 0.000001475 0.000001166 31 6 0.000000087 0.000002473 0.000001745 32 1 -0.000000010 -0.000001718 -0.000003159 33 1 -0.000000251 -0.000001967 0.000001940 34 1 -0.000000287 -0.000003341 0.000000506 35 1 0.000000349 0.000002703 -0.000002958 36 1 0.000000349 0.000002069 -0.000004138 37 1 0.000000303 0.000001046 -0.000005231 38 1 0.000000062 0.000001912 0.000002154 39 1 0.000000321 0.000003799 0.000000064 40 1 -0.000000035 -0.000001800 -0.000002810 41 1 0.000000428 0.000004662 -0.000000816 42 1 -0.000000417 -0.000003952 0.000002579 43 1 -0.000000346 -0.000004912 -0.000001078 44 1 -0.000000153 0.000001194 0.000006708 45 1 -0.000000325 -0.000003423 0.000000002 46 1 0.000000188 0.000002652 -0.000000235 47 1 -0.000000221 -0.000001692 0.000001124 48 1 0.000000298 0.000004407 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006708 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000034 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= 1.76D-05 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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00400 0.00558 0.00662 Eigenvalues --- 0.00908 0.01009 0.01374 0.01421 0.01523 Eigenvalues --- 0.01592 0.01806 0.01887 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02123 0.02137 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02227 Eigenvalues --- 0.02232 0.02257 0.02263 0.02271 0.02330 Eigenvalues --- 0.02395 0.02462 0.02828 0.03745 0.03970 Eigenvalues --- 0.04863 0.05009 0.05019 0.05439 0.05628 Eigenvalues --- 0.05670 0.05881 0.06317 0.06865 0.06955 Eigenvalues --- 0.07624 0.08041 0.08421 0.09249 0.12735 Eigenvalues --- 0.14120 0.15115 0.15452 0.15918 0.15997 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16034 0.16063 0.16088 0.16581 0.17235 Eigenvalues --- 0.17654 0.19202 0.19301 0.20749 0.21892 Eigenvalues --- 0.22456 0.22797 0.23016 0.23631 0.23836 Eigenvalues --- 0.23923 0.24294 0.24789 0.24846 0.24963 Eigenvalues --- 0.25198 0.25460 0.25921 0.26068 0.27071 Eigenvalues --- 0.27624 0.28286 0.29489 0.30722 0.31703 Eigenvalues --- 0.31970 0.32666 0.33254 0.34022 0.34397 Eigenvalues --- 0.34475 0.34512 0.34589 0.34884 0.35317 Eigenvalues --- 0.35369 0.35385 0.35441 0.35546 0.35635 Eigenvalues --- 0.35709 0.35772 0.35869 0.36156 0.36197 Eigenvalues --- 0.36527 0.40086 0.41449 0.42005 0.42408 Eigenvalues --- 0.42675 0.43493 0.44805 0.45339 0.46089 Eigenvalues --- 0.46349 0.46762 0.46831 0.47180 0.47332 Eigenvalues --- 0.47849 0.48415 0.49130 0.49828 0.51349 Eigenvalues --- 0.52272 0.53025 0.54449 0.55334 0.59600 Eigenvalues --- 0.62085 0.63758 1.21942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.68735909D-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= 1.42589730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000179 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 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0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.186758D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048578 1.718495 3 9 0 -6.947585 -0.992724 -1.522745 4 8 0 -0.807698 0.399014 -1.193994 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790965 -0.214339 8 7 0 -3.939232 3.410034 0.846565 9 7 0 8.794856 0.585934 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371496 1.469982 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068965 3.618272 -0.171815 26 6 0 5.138436 -0.425222 1.262305 27 6 0 4.132662 -0.416415 -0.933226 28 6 0 6.369843 -0.126806 0.707046 29 6 0 5.359695 -0.118013 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262876 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371750 0.871468 41 1 0 -5.105673 -0.184812 -3.169256 42 1 0 -3.784983 1.870079 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189385 4.403928 -0.904511 45 1 0 5.064074 -0.541235 2.339007 46 1 0 3.254685 -0.530761 -1.559479 47 1 0 7.242893 -0.012554 1.340621 48 1 0 5.451960 0.002713 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420349 6.053569 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805217 4.562993 6.340328 2.859709 1.361132 8 N 6.986944 4.558721 5.835075 4.799649 2.196660 9 N 9.349024 12.934204 15.822837 9.619666 11.442435 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371747 4.139948 2.421681 2.835606 14 C 3.988452 4.114841 6.371788 2.818886 5.004363 15 C 1.755617 4.177254 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143494 4.581416 21 C 5.764912 3.432855 5.731663 4.208703 1.345601 22 C 1.710305 6.015473 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174370 6.777576 25 C 6.931790 5.059215 6.174948 4.064702 2.089932 26 C 4.687577 8.734465 12.415734 6.486083 7.792605 27 C 4.985272 8.163092 11.110875 5.013988 7.064217 28 C 6.062490 10.025484 13.530546 7.443623 8.886501 29 C 6.297767 9.530182 12.338343 6.196637 8.252719 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765757 8.564217 10.371460 32 H 2.792819 2.384303 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354517 2.058556 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638766 2.994063 5.760114 4.855168 2.130650 43 H 2.443806 6.819549 11.099640 6.059363 6.590230 44 H 7.884210 6.062069 6.605312 4.668573 3.130950 45 H 4.404762 8.663038 12.625250 6.916926 7.887644 46 H 4.928188 7.581410 10.212789 4.183421 6.531883 47 H 6.755625 10.860830 14.509626 8.450187 9.722267 48 H 7.127438 10.039392 12.483884 6.422478 8.675732 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152587 13.296737 0.000000 10 C 3.259823 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477482 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134866 11.886865 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254928 12.994705 2.566496 17 C 5.484120 3.630010 4.466134 12.256975 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873237 5.025769 4.697663 14.281078 3.858724 20 C 6.819302 4.602432 4.890579 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512940 22 C 2.318919 6.444852 7.937456 7.764790 4.748048 23 C 7.395724 5.194969 4.979741 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594342 1.327912 1.355664 12.344741 4.069097 26 C 3.742706 7.995436 9.863370 4.835586 6.807123 27 C 2.837662 6.985442 9.108503 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046240 10.219016 3.514426 7.023802 30 C 5.079201 8.971198 11.071210 2.592825 8.038239 31 C 6.469308 10.144710 12.275027 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068051 3.309111 3.924158 11.203221 2.202348 35 H 2.752433 5.346222 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417065 7.837780 10.016325 3.494640 38 H 3.848788 2.036295 4.122887 9.902822 1.933741 39 H 5.242534 3.558284 4.830419 11.547098 2.716357 40 H 7.615014 5.836860 5.197536 15.126459 4.719945 41 H 7.550286 5.199961 5.514555 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264594 8.659049 7.723975 5.755724 44 H 7.321919 2.102271 2.148573 12.605190 4.910161 45 H 4.100924 8.244092 9.944819 5.638846 7.038071 46 H 2.461414 6.386164 8.548178 5.654356 5.009851 47 H 5.844840 9.812498 11.704619 3.497660 8.886344 48 H 4.854030 8.327356 10.559977 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406173 5.982960 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160056 6.688361 8.310193 6.611988 4.721834 27 C 5.227420 6.048121 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708971 6.203301 5.552966 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034329 45 H 6.337475 6.752515 8.532346 6.954549 4.842739 46 H 4.582765 5.550655 6.334039 4.472174 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061324 7.840235 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126545 6.926038 4.114577 4.740682 22 C 6.650014 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568023 4.127705 7.415052 5.157367 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197249 7.624019 2.482351 9.483590 8.982127 28 C 10.336402 10.121125 3.772413 11.691798 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620114 7.163354 3.951554 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449389 4.657380 8.148062 5.914233 5.172652 45 H 9.207036 9.458918 2.733592 10.582814 10.810105 46 H 7.471046 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896468 8.927528 4.628973 11.106119 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029869 2.531730 9.800537 0.000000 25 C 2.088124 7.664366 5.218826 8.242734 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261100 27 C 8.384831 3.777866 9.803627 1.404090 8.289866 28 C 10.114092 4.392372 12.197038 2.426413 10.192600 29 C 9.579978 4.954229 11.045193 2.426793 9.314983 30 C 10.391745 5.209732 12.190230 2.806806 10.224742 31 C 11.665635 6.608605 13.464073 4.230118 11.364236 32 H 4.769459 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188290 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504633 36 H 5.949334 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714024 5.933219 5.295284 7.529930 38 H 3.739665 5.586829 5.062913 5.681610 3.225952 39 H 4.610310 7.203581 3.373268 7.386107 4.186555 40 H 4.582584 8.531009 2.162926 10.015068 5.868512 41 H 5.564424 9.384363 2.145002 9.807242 5.253216 42 H 1.081376 6.874888 4.810036 8.375842 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506021 5.764177 8.850067 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473756 46 H 7.867666 4.051525 8.926569 2.148257 7.689515 47 H 10.908481 5.048645 13.172174 3.409699 11.036520 48 H 10.017567 5.899584 11.226758 3.410457 9.563207 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239928 6.896303 6.477627 7.221725 34 H 6.982065 6.636258 8.247131 7.956016 8.687539 35 H 6.245510 4.596863 7.173879 5.788064 6.985825 36 H 7.692668 6.285047 8.740068 7.524624 8.674384 37 H 6.527864 5.374039 7.590671 6.619821 7.638296 38 H 6.928038 5.497768 7.832148 6.594414 7.693480 39 H 8.741819 7.057601 9.649846 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648941 12.641973 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277615 8.870308 10.478557 10.118851 10.871320 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867542 8.766350 10.700631 9.689713 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312861 4.500884 4.652465 3.456084 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567230 6.203826 5.484711 42 H 12.189148 4.674316 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585114 5.191552 5.964882 44 H 11.682640 6.870284 4.781460 5.187376 7.118571 45 H 4.579924 6.829619 5.821786 6.888201 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946448 7.721375 9.033268 8.215058 48 H 2.673211 8.049195 7.049608 8.558211 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247240 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550173 5.268496 4.182042 43 H 6.855923 5.695875 6.559567 8.255000 9.370538 44 H 7.140491 8.292068 3.747822 4.554817 6.654143 45 H 8.035053 6.819314 7.355206 9.204479 11.168079 46 H 5.409989 4.671057 4.717695 6.090845 9.582366 47 H 9.745503 8.546076 8.813004 10.685998 13.296835 48 H 7.740956 6.969436 6.783090 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423723 7.524012 0.000000 44 H 5.464227 4.165662 9.284382 0.000000 45 H 11.571161 9.171713 2.215137 10.153553 0.000000 46 H 8.520954 8.401659 4.799680 8.142860 4.297929 47 H 13.147462 11.232666 4.669134 11.548954 2.454288 48 H 10.575993 10.632248 6.335563 9.840472 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289465819 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2527 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2329 2248. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000255 -0.000004087 -0.000002091 2 9 -0.000000174 -0.000002989 -0.000001973 3 9 0.000000249 0.000001925 -0.000002326 4 8 0.000000124 0.000001828 0.000000705 5 7 -0.000000282 -0.000001622 0.000003108 6 7 -0.000000013 -0.000000234 -0.000001271 7 7 -0.000000120 0.000000189 0.000004259 8 7 -0.000000298 -0.000001625 0.000004985 9 7 0.000000186 0.000003298 0.000002273 10 6 -0.000000003 0.000000028 -0.000000257 11 6 0.000000084 -0.000000469 -0.000002292 12 6 -0.000000192 -0.000001863 0.000001280 13 6 0.000000074 0.000000556 -0.000000855 14 6 0.000000278 0.000001453 -0.000003740 15 6 -0.000000059 -0.000001370 -0.000001764 16 6 0.000000007 -0.000000973 -0.000001620 17 6 0.000000248 0.000002574 -0.000000531 18 6 -0.000000045 -0.000001497 -0.000000840 19 6 0.000000033 -0.000000570 -0.000002173 20 6 0.000000301 0.000003070 -0.000001034 21 6 -0.000000339 -0.000002563 0.000003469 22 6 -0.000000287 -0.000003621 -0.000001206 23 6 0.000000211 0.000001486 -0.000001847 24 6 -0.000000039 -0.000000492 -0.000000228 25 6 -0.000000323 0.000000076 0.000005568 26 6 -0.000000109 -0.000001694 0.000000217 27 6 0.000000152 0.000001732 0.000000019 28 6 -0.000000094 -0.000000738 0.000000780 29 6 0.000000218 0.000002708 0.000000740 30 6 0.000000106 0.000001482 0.000001074 31 6 0.000000088 0.000002466 0.000001772 32 1 -0.000000015 -0.000001727 -0.000003146 33 1 -0.000000245 -0.000001953 0.000001947 34 1 -0.000000302 -0.000003357 0.000000529 35 1 0.000000349 0.000002707 -0.000002954 36 1 0.000000346 0.000002069 -0.000004137 37 1 0.000000303 0.000001046 -0.000005231 38 1 0.000000068 0.000001899 0.000002151 39 1 0.000000308 0.000003789 0.000000092 40 1 -0.000000043 -0.000001807 -0.000002793 41 1 0.000000428 0.000004657 -0.000000792 42 1 -0.000000461 -0.000004019 0.000002655 43 1 -0.000000361 -0.000004908 -0.000001090 44 1 -0.000000162 0.000001176 0.000006737 45 1 -0.000000300 -0.000003403 0.000000001 46 1 0.000000232 0.000002646 -0.000000220 47 1 -0.000000196 -0.000001678 0.000001133 48 1 0.000000321 0.000004398 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000012 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= 5.42D-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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00397 0.00558 0.00662 Eigenvalues --- 0.00908 0.01010 0.01372 0.01421 0.01524 Eigenvalues --- 0.01592 0.01806 0.01887 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02227 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02330 Eigenvalues --- 0.02395 0.02462 0.02830 0.03751 0.03972 Eigenvalues --- 0.04864 0.05010 0.05031 0.05441 0.05628 Eigenvalues --- 0.05670 0.05882 0.06336 0.06866 0.06955 Eigenvalues --- 0.07629 0.08039 0.08426 0.09249 0.12739 Eigenvalues --- 0.14130 0.15098 0.15453 0.15914 0.15997 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16015 Eigenvalues --- 0.16033 0.16065 0.16089 0.16576 0.17235 Eigenvalues --- 0.17663 0.19206 0.19306 0.20739 0.21891 Eigenvalues --- 0.22456 0.22805 0.23026 0.23632 0.23829 Eigenvalues --- 0.23923 0.24295 0.24788 0.24853 0.24963 Eigenvalues --- 0.25202 0.25468 0.25922 0.26069 0.27046 Eigenvalues --- 0.27627 0.28263 0.29491 0.30736 0.31672 Eigenvalues --- 0.31979 0.32655 0.33257 0.34036 0.34398 Eigenvalues --- 0.34476 0.34512 0.34590 0.34883 0.35323 Eigenvalues --- 0.35369 0.35385 0.35446 0.35546 0.35634 Eigenvalues --- 0.35703 0.35770 0.35880 0.36161 0.36193 Eigenvalues --- 0.36560 0.40059 0.41436 0.42045 0.42404 Eigenvalues --- 0.42731 0.43431 0.44803 0.45341 0.46072 Eigenvalues --- 0.46295 0.46756 0.46829 0.47210 0.47343 Eigenvalues --- 0.47880 0.48400 0.49123 0.49805 0.51428 Eigenvalues --- 0.52268 0.53025 0.54452 0.55344 0.59612 Eigenvalues --- 0.62086 0.63844 1.21925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.16210946D-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= 1.43079398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000467 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31763 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 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A40 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 -0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 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0.00000 3.13659 D84 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 -0.00000 -0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 -0.00001 -0.00001 3.13318 D90 -0.00881 -0.00000 0.00000 -0.00001 -0.00001 -0.00882 D91 -0.01302 -0.00000 0.00000 -0.00001 -0.00001 -0.01302 D92 3.12816 -0.00000 0.00000 -0.00001 -0.00001 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13757 0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.361579D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590411 2 9 0 -3.561806 -1.048578 1.718494 3 9 0 -6.947584 -0.992722 -1.522747 4 8 0 -0.807697 0.399016 -1.193993 5 7 0 -2.257707 1.996758 0.867597 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031131 2.790965 -0.214336 8 7 0 -3.939235 3.410031 0.846569 9 7 0 8.794857 0.585931 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090661 13 6 0 -2.985893 -0.386697 -0.485009 14 6 0 -0.760187 -2.410554 -0.969977 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939356 -0.824889 0.434460 17 6 0 -3.439155 -0.162283 -1.786840 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271810 -1.035794 0.120702 20 6 0 -4.765740 -0.361196 -2.155511 21 6 0 -3.401099 2.371492 1.469985 22 6 0 2.418682 -1.092746 2.364821 23 6 0 -5.660263 -0.796007 -1.189383 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068968 3.618271 -0.171810 26 6 0 5.138435 -0.425215 1.262305 27 6 0 4.132664 -0.416424 -0.933227 28 6 0 6.369842 -0.126799 0.707046 29 6 0 5.359697 -0.118023 -1.501020 30 6 0 6.491489 0.029277 -0.683886 31 6 0 7.756019 0.335137 -1.261148 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756459 0.368725 2.023415 35 1 0 -0.120668 -1.965492 -1.733658 36 1 0 -1.752437 -2.573014 -1.398522 37 1 0 -0.343007 -3.381457 -0.694086 38 1 0 -1.068246 1.334970 -1.262874 39 1 0 -2.717907 0.173095 -2.524418 40 1 0 -5.975969 -1.371750 0.871466 41 1 0 -5.105672 -0.184810 -3.169257 42 1 0 -3.784985 1.870074 2.347815 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189388 4.403928 -0.904506 45 1 0 5.064072 -0.541219 2.339008 46 1 0 3.254688 -0.530776 -1.559481 47 1 0 7.242890 -0.012541 1.340621 48 1 0 5.451963 0.002696 -2.575251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497242 4.261833 6.304223 0.000000 5 N 4.899537 3.420347 6.053568 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123456 4.945677 7 N 5.805215 4.562991 6.340327 2.859709 1.361132 8 N 6.986942 4.558717 5.835071 4.799648 2.196660 9 N 9.349024 12.934206 15.822836 9.619666 11.442438 10 C 3.769696 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502996 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371747 4.139948 2.421681 2.835605 14 C 3.988453 4.114841 6.371788 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292046 9.970899 4.342447 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340396 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764909 3.432851 5.731661 4.208702 1.345601 22 C 1.710305 6.015474 10.141505 5.029914 5.801321 23 C 7.481530 3.594866 1.344256 4.997550 4.858816 24 C 3.975477 7.679929 11.131444 5.174369 6.777577 25 C 6.931788 5.059212 6.174946 4.064702 2.089932 26 C 4.687577 8.734465 12.415733 6.486080 7.792602 27 C 4.985272 8.163094 11.110875 5.013991 7.064224 28 C 6.062490 10.025484 13.530544 7.443621 8.886499 29 C 6.297767 9.530184 12.338344 6.196640 8.252726 30 C 6.763562 10.392398 13.503957 7.326324 9.100907 31 C 8.182227 11.784994 14.765757 8.564217 10.371463 32 H 2.792820 2.384304 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544868 2.078338 34 H 3.161203 2.315384 6.432463 3.354516 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125273 5.125760 37 H 3.964938 4.650111 7.071999 3.841591 5.918626 38 H 5.097474 4.559352 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878569 40 H 6.954768 2.578775 2.611504 5.840614 5.017204 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638764 2.994058 5.760112 4.855168 2.130650 43 H 2.443806 6.819550 11.099640 6.059362 6.590229 44 H 7.884208 6.062066 6.605308 4.668573 3.130950 45 H 4.404762 8.663037 12.625248 6.916922 7.887637 46 H 4.928187 7.581413 10.212791 4.183428 6.531893 47 H 6.755625 10.860830 14.509624 8.450184 9.722262 48 H 7.127438 10.039395 12.483885 6.422483 8.675742 6 7 8 9 10 6 N 0.000000 7 N 5.282721 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152590 13.296742 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477482 5.836218 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610219 1.545996 13 C 4.680624 3.329019 4.134864 11.886865 1.529506 14 C 2.976564 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139645 4.254924 12.994705 2.566496 17 C 5.484120 3.630010 4.466133 12.256975 2.548595 18 C 1.378003 6.117715 7.906860 6.863372 4.428594 19 C 6.873238 5.025767 4.697658 14.281078 3.858724 20 C 6.819302 4.602431 4.890577 13.600098 3.841659 21 C 6.177928 2.211268 1.325443 12.736139 3.512939 22 C 2.318919 6.444850 7.937455 7.764791 4.748047 23 C 7.395724 5.194967 4.979738 14.531320 4.325136 24 C 2.452756 6.938896 8.891454 5.399630 5.567890 25 C 6.594343 1.327912 1.355664 12.344746 4.069097 26 C 3.742706 7.995433 9.863368 4.835586 6.807121 27 C 2.837662 6.985450 9.108511 4.835859 5.723334 28 C 4.879160 8.940841 10.899802 3.515417 7.935565 29 C 4.222148 8.046248 10.219024 3.514426 7.023805 30 C 5.079201 8.971201 11.071214 2.592825 8.038240 31 C 6.469308 10.144713 12.275031 1.169513 9.364058 32 H 3.324370 4.945808 5.917139 10.938253 2.137545 33 H 3.113501 2.718840 4.223248 9.658831 2.161911 34 H 4.068052 3.309111 3.924158 11.203222 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500204 6.754209 11.015370 2.759895 37 H 3.183341 6.417065 7.837779 10.016323 3.494640 38 H 3.848788 2.036296 4.122887 9.902823 1.933741 39 H 5.242533 3.558284 4.830419 11.547097 2.716357 40 H 7.615014 5.836858 5.197531 15.126459 4.719945 41 H 7.550285 5.199961 5.514554 13.995441 4.713506 42 H 6.481454 3.238620 2.156154 13.288365 3.897815 43 H 3.361987 7.264592 8.659048 7.723975 5.755724 44 H 7.321921 2.102271 2.148572 12.605195 4.910161 45 H 4.100924 8.244084 9.944811 5.638846 7.038068 46 H 2.461414 6.386177 8.548190 5.654355 5.009855 47 H 5.844840 9.812492 11.704615 3.497660 8.886341 48 H 4.854030 8.327368 10.559989 3.495583 7.401773 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503116 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504942 6.180489 26 C 6.160056 6.688359 8.310191 6.611989 4.721834 27 C 5.227420 6.048126 7.132716 5.283739 4.132021 28 C 7.355787 7.866557 9.434951 7.672370 5.972276 29 C 6.591136 7.328043 8.411500 6.556728 5.516242 30 C 7.549566 8.156141 9.488590 7.656463 6.313080 31 C 8.920984 9.494158 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893706 2.131753 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717849 3.426282 5.354811 7.007439 42 H 4.941574 2.866059 3.708969 6.203299 5.552966 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813260 7.234809 7.034329 45 H 6.337475 6.752509 8.532343 6.954552 4.842739 46 H 4.582765 5.550663 6.334043 4.472170 3.733834 47 H 8.292708 8.716206 10.397159 8.668252 6.865998 48 H 7.061324 7.840241 8.701618 6.855034 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402776 4.126545 6.926038 4.114574 4.740681 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779573 1.463864 9.288005 9.147658 25 C 4.568021 4.127705 7.415053 5.157363 4.759229 26 C 9.124217 9.107220 2.503324 10.490436 10.477511 27 C 8.197250 7.624020 2.482351 9.483592 8.982128 28 C 10.336401 10.121123 3.772413 11.691797 11.500016 29 C 9.524606 8.803604 3.759365 10.793573 10.149481 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874449 11.218542 5.693868 13.172444 12.572955 32 H 2.772250 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952039 4.198985 4.728568 4.236824 5.201152 35 H 4.536969 3.777135 4.084894 5.553130 4.932385 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620112 7.163355 3.951550 5.120585 43 H 7.563249 8.271765 2.221501 8.916543 9.540225 44 H 5.449386 4.657379 8.148062 5.914229 5.172650 45 H 9.207034 9.458915 2.733592 10.582813 10.810102 46 H 7.471048 6.707832 2.674929 8.705126 8.044332 47 H 11.248274 11.131466 4.647436 12.615584 12.512063 48 H 9.896470 8.927530 4.628973 11.106121 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712654 8.831182 0.000000 24 C 8.029871 2.531730 9.800536 0.000000 25 C 2.088124 7.664365 5.218823 8.242736 0.000000 26 C 8.988234 3.009684 11.079717 1.404624 9.261097 27 C 8.384837 3.777866 9.803628 1.404090 8.289874 28 C 10.114091 4.392372 12.197037 2.426413 10.192599 29 C 9.579985 4.954229 11.045194 2.426793 9.314992 30 C 10.391748 5.209732 12.190230 2.806806 10.224746 31 C 11.665638 6.608605 13.464073 4.230118 11.364240 32 H 4.769457 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774095 3.893347 34 H 2.649944 4.436695 5.188291 6.039497 4.135365 35 H 6.311418 4.899746 5.687798 4.867306 6.504633 36 H 5.949333 5.809662 4.297976 6.363904 6.447487 37 H 6.865243 4.714025 5.933219 5.295283 7.529929 38 H 3.739665 5.586828 5.062912 5.681610 3.225952 39 H 4.610310 7.203580 3.373268 7.386106 4.186555 40 H 4.582580 8.531010 2.162926 10.015069 5.868508 41 H 5.564423 9.384363 2.145002 9.807241 5.253215 42 H 1.081376 6.874887 4.810034 8.375843 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764174 8.850069 1.081018 45 H 8.994343 2.702394 11.292733 2.164377 9.473748 46 H 7.867676 4.051525 8.926571 2.148257 7.689528 47 H 10.908477 5.048645 13.172172 3.409699 11.036515 48 H 10.017577 5.899584 11.226760 3.410457 9.563220 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450561 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748032 5.239934 6.896302 6.477632 7.221727 34 H 6.982062 6.636261 8.247129 7.956019 8.687540 35 H 6.245511 4.596861 7.173879 5.788062 6.985824 36 H 7.692669 6.285045 8.740069 7.524622 8.674384 37 H 6.527866 5.374034 7.590673 6.619817 7.638294 38 H 6.928035 5.497774 7.832146 6.594419 7.693481 39 H 8.741816 7.057602 9.649844 8.147379 9.392615 40 H 11.161481 10.312809 12.409512 11.648942 12.641974 41 H 11.164150 9.507908 12.112659 10.597708 11.862421 42 H 9.277613 8.870314 10.478555 10.118857 10.871322 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867538 8.766359 10.700629 9.689722 10.625705 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145965 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063633 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929101 2.486823 4.912201 4.842161 1.770622 38 H 8.880728 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312861 4.500884 4.652466 3.456083 40 H 14.001036 4.537091 6.138491 4.707495 6.436129 41 H 13.012852 5.811813 6.567229 6.203827 5.484710 42 H 12.189151 4.674314 3.655761 2.544445 6.693071 43 H 6.607495 5.156876 4.585113 5.191550 5.964883 44 H 11.682644 6.870284 4.781460 5.187376 7.118571 45 H 4.579924 6.829620 5.821779 6.888196 6.745123 46 H 4.593559 5.575372 4.870788 6.225579 3.671754 47 H 2.674581 8.946448 7.721371 9.033264 8.215059 48 H 2.673211 8.049194 7.049615 8.558216 5.969611 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943086 6.182244 5.997289 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156892 6.977030 4.550173 5.268495 4.182038 43 H 6.855924 5.695876 6.559565 8.254999 9.370539 44 H 7.140490 8.292068 3.747822 4.554817 6.654139 45 H 8.035055 6.819319 7.355200 9.204475 11.168078 46 H 5.409986 4.671049 4.717706 6.090848 9.582368 47 H 9.745504 8.546079 8.813000 10.685995 13.296835 48 H 7.740953 6.969430 6.783098 8.171806 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464225 4.165662 9.284381 0.000000 45 H 11.571158 9.171707 2.215138 10.153544 0.000000 46 H 8.520956 8.401668 4.799680 8.142875 4.297929 47 H 13.147459 11.232663 4.669134 11.548949 2.454288 48 H 10.575994 10.632257 6.335563 9.840487 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8290443601 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000290 -0.000004103 -0.000001924 2 9 -0.000000153 -0.000003011 -0.000001874 3 9 0.000000276 0.000001926 -0.000002311 4 8 0.000000109 0.000001802 0.000000707 5 7 -0.000000111 -0.000001464 0.000002837 6 7 0.000000195 -0.000000221 -0.000001171 7 7 -0.000000299 0.000000245 0.000004372 8 7 -0.000000454 -0.000001493 0.000005021 9 7 0.000000247 0.000003311 0.000002249 10 6 0.000000024 0.000000065 -0.000000278 11 6 0.000000014 -0.000000502 -0.000002365 12 6 -0.000000221 -0.000001849 0.000001316 13 6 0.000000131 0.000000556 -0.000000897 14 6 0.000000272 0.000001459 -0.000003747 15 6 0.000000013 -0.000001335 -0.000001857 16 6 0.000000005 -0.000000975 -0.000001677 17 6 0.000000173 0.000002569 -0.000000579 18 6 -0.000000101 -0.000001467 -0.000000948 19 6 -0.000000044 -0.000000585 -0.000002178 20 6 0.000000347 0.000003070 -0.000000981 21 6 -0.000000420 -0.000002669 0.000003598 22 6 -0.000000208 -0.000003604 -0.000001342 23 6 0.000000217 0.000001505 -0.000001913 24 6 -0.000000077 -0.000000498 -0.000000230 25 6 -0.000000005 -0.000000127 0.000005479 26 6 -0.000000320 -0.000001723 0.000000156 27 6 0.000000138 0.000001700 0.000000204 28 6 -0.000000080 -0.000000743 0.000000961 29 6 0.000000045 0.000002671 0.000000661 30 6 0.000000084 0.000001485 0.000001034 31 6 0.000000168 0.000002486 0.000001734 32 1 -0.000000034 -0.000001740 -0.000003120 33 1 -0.000000248 -0.000001968 0.000001948 34 1 -0.000000312 -0.000003375 0.000000566 35 1 0.000000354 0.000002714 -0.000002953 36 1 0.000000342 0.000002072 -0.000004134 37 1 0.000000307 0.000001043 -0.000005222 38 1 0.000000078 0.000001888 0.000002160 39 1 0.000000303 0.000003783 0.000000108 40 1 -0.000000038 -0.000001808 -0.000002780 41 1 0.000000430 0.000004653 -0.000000778 42 1 -0.000000480 -0.000004019 0.000002699 43 1 -0.000000388 -0.000004920 -0.000001093 44 1 -0.000000197 0.000001200 0.000006739 45 1 -0.000000269 -0.000003409 -0.000000015 46 1 0.000000272 0.000002664 -0.000000215 47 1 -0.000000149 -0.000001677 0.000001133 48 1 0.000000354 0.000004415 0.000000900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006739 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000034 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= 1.41D-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 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00402 0.00558 0.00665 Eigenvalues --- 0.00908 0.01009 0.01375 0.01422 0.01523 Eigenvalues --- 0.01592 0.01806 0.01888 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02227 Eigenvalues --- 0.02232 0.02257 0.02263 0.02271 0.02330 Eigenvalues --- 0.02396 0.02462 0.02831 0.03746 0.03971 Eigenvalues --- 0.04870 0.05010 0.05022 0.05443 0.05628 Eigenvalues --- 0.05669 0.05883 0.06349 0.06870 0.06959 Eigenvalues --- 0.07629 0.08045 0.08431 0.09249 0.12739 Eigenvalues --- 0.14121 0.15129 0.15449 0.15925 0.15998 Eigenvalues --- 0.16002 0.16006 0.16008 0.16012 0.16016 Eigenvalues --- 0.16033 0.16060 0.16091 0.16583 0.17235 Eigenvalues --- 0.17659 0.19208 0.19309 0.20753 0.21894 Eigenvalues --- 0.22457 0.22798 0.23035 0.23636 0.23824 Eigenvalues --- 0.23931 0.24298 0.24779 0.24852 0.24964 Eigenvalues --- 0.25207 0.25469 0.25928 0.26072 0.27050 Eigenvalues --- 0.27579 0.28241 0.29491 0.30740 0.31659 Eigenvalues --- 0.31959 0.32680 0.33264 0.34054 0.34397 Eigenvalues --- 0.34479 0.34513 0.34591 0.34884 0.35328 Eigenvalues --- 0.35369 0.35387 0.35461 0.35546 0.35634 Eigenvalues --- 0.35703 0.35777 0.35880 0.36166 0.36182 Eigenvalues --- 0.36603 0.40159 0.41408 0.42013 0.42422 Eigenvalues --- 0.42853 0.43405 0.44736 0.45349 0.46059 Eigenvalues --- 0.46335 0.46750 0.46828 0.47171 0.47364 Eigenvalues --- 0.47918 0.48403 0.49081 0.49798 0.51138 Eigenvalues --- 0.52158 0.53018 0.54379 0.55371 0.59690 Eigenvalues --- 0.62020 0.63858 1.21860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.72335352D-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= 1.42539906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000595 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 3.31763 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 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-0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 -0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 0.00000 0.00000 0.00000 0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 -0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 0.00000 0.00000 0.00000 0.00000 -1.03727 D11 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0.00000 -0.00000 -0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 -0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13318 0.00000 0.00000 0.00001 0.00001 3.13319 D90 -0.00882 0.00000 0.00000 0.00001 0.00001 -0.00881 D91 -0.01302 0.00000 0.00000 0.00001 0.00001 -0.01302 D92 3.12816 0.00000 0.00000 0.00001 0.00001 3.12816 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 -0.00000 -0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000006 0.000004 NO Predicted change in Energy=-6.682367D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992725 -1.522744 4 8 0 -0.807698 0.399014 -1.193994 5 7 0 -2.257705 1.996760 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214341 8 7 0 -3.939230 3.410035 0.846564 9 7 0 8.794856 0.585935 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939355 -0.824891 0.434461 17 6 0 -3.439156 -0.162285 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171816 26 6 0 5.138436 -0.425225 1.262305 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126808 0.707046 29 6 0 5.359694 -0.118011 -1.501018 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262876 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975969 -1.371752 0.871468 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784982 1.870081 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403928 -0.904513 45 1 0 5.064075 -0.541239 2.339007 46 1 0 3.254684 -0.530757 -1.559478 47 1 0 7.242893 -0.012558 1.340621 48 1 0 5.451958 0.002717 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420351 6.053570 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340329 2.859708 1.361132 8 N 6.986945 4.558724 5.835076 4.799648 2.196660 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432858 5.731664 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801323 23 C 7.481530 3.594866 1.344256 4.997550 4.858818 24 C 3.975477 7.679927 11.131444 5.174370 6.777576 25 C 6.931790 5.059217 6.174950 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792606 27 C 4.985272 8.163091 11.110874 5.013987 7.064215 28 C 6.062490 10.025483 13.530546 7.443624 8.886501 29 C 6.297767 9.530181 12.338343 6.196636 8.252717 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765757 8.564217 10.371459 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638768 2.994066 5.760115 4.855169 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884210 6.062071 6.605313 4.668572 3.130949 45 H 4.404762 8.663038 12.625250 6.916927 7.887646 46 H 4.928187 7.581409 10.212789 4.183419 6.531880 47 H 6.755624 10.860830 14.509627 8.450188 9.722268 48 H 7.127438 10.039391 12.483883 6.422477 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296735 0.000000 10 C 3.259823 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254930 12.994704 2.566496 17 C 5.484120 3.630010 4.466134 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697665 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512940 22 C 2.318919 6.444851 7.937456 7.764790 4.748048 23 C 7.395724 5.194969 4.979743 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995437 9.863371 4.835587 6.807123 27 C 2.837662 6.985440 9.108501 4.835859 5.723331 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046237 10.219013 3.514426 7.023801 30 C 5.079201 8.971196 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275025 1.169513 9.364058 32 H 3.324370 4.945808 5.917141 10.938253 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417064 7.837781 10.016325 3.494640 38 H 3.848787 2.036294 4.122886 9.902821 1.933741 39 H 5.242534 3.558282 4.830418 11.547098 2.716357 40 H 7.615014 5.836861 5.197539 15.126458 4.719945 41 H 7.550286 5.199961 5.514555 13.995443 4.713506 42 H 6.481454 3.238620 2.156154 13.288361 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244093 9.944821 5.638846 7.038072 46 H 2.461414 6.386160 8.548174 5.654356 5.009849 47 H 5.844840 9.812498 11.704620 3.497660 8.886344 48 H 4.854029 8.327352 10.559974 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406174 5.982961 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434096 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056532 3.427960 5.628001 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941577 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234809 7.034328 45 H 6.337474 6.752517 8.532346 6.954548 4.842739 46 H 4.582764 5.550653 6.334038 4.472175 3.733834 47 H 8.292708 8.716211 10.397162 8.668250 6.865997 48 H 7.061323 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740682 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568025 4.127705 7.415051 5.157369 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149480 30 C 10.525340 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004163 4.836098 33 H 4.134310 4.466916 3.700739 5.457660 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620114 7.163355 3.951556 5.120587 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449390 4.657379 8.148061 5.914235 5.172652 45 H 9.207036 9.458919 2.733591 10.582814 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131469 4.647435 12.615586 12.512066 48 H 9.896467 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218827 8.242733 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384829 3.777865 9.803627 1.404090 8.289863 28 C 10.114092 4.392372 12.197039 2.426413 10.192600 29 C 9.579976 4.954228 11.045192 2.426793 9.314980 30 C 10.391745 5.209731 12.190230 2.806806 10.224740 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311419 4.899745 5.687799 4.867306 6.504632 36 H 5.949335 5.809661 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586829 5.062914 5.681609 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186554 40 H 4.582586 8.531009 2.162926 10.015068 5.868514 41 H 5.564424 9.384363 2.145002 9.807242 5.253216 42 H 1.081376 6.874889 4.810037 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850066 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473758 46 H 7.867663 4.051525 8.926569 2.148256 7.689510 47 H 10.908482 5.048645 13.172174 3.409699 11.036521 48 H 10.017564 5.899584 11.226758 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239927 6.896304 6.477625 7.221725 34 H 6.982066 6.636257 8.247132 7.956015 8.687539 35 H 6.245509 4.596863 7.173878 5.788064 6.985824 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374039 7.590671 6.619822 7.638296 38 H 6.928038 5.497767 7.832149 6.594412 7.693480 39 H 8.741820 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164153 9.507907 12.112662 10.597707 11.862422 42 H 9.277616 8.870307 10.478557 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766347 10.700630 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715929 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465918 39 H 10.551079 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484711 42 H 12.189147 4.674318 3.655760 2.544445 6.693074 43 H 6.607494 5.156875 4.585114 5.191553 5.964882 44 H 11.682637 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829618 5.821788 6.888203 6.745120 46 H 4.593559 5.575373 4.870776 6.225572 3.671758 47 H 2.674581 8.946447 7.721376 9.033269 8.215058 48 H 2.673211 8.049195 7.049605 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156896 6.977034 4.550173 5.268496 4.182045 43 H 6.855923 5.695875 6.559566 8.255001 9.370538 44 H 7.140490 8.292067 3.747821 4.554815 6.654145 45 H 8.035052 6.819313 7.355207 9.204480 11.168079 46 H 5.409990 4.671059 4.717693 6.090844 9.582365 47 H 9.745502 8.546075 8.813005 10.685999 13.296835 48 H 7.740956 6.969437 6.783088 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464226 4.165662 9.284382 0.000000 45 H 11.571162 9.171715 2.215137 10.153554 0.000000 46 H 8.520953 8.401657 4.799680 8.142855 4.297928 47 H 13.147462 11.232667 4.669134 11.548955 2.454288 48 H 10.575992 10.632246 6.335563 9.840467 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289279867 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2456 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2745 1895. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.54D-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 -0.000004100 -0.000001919 2 9 -0.000000158 -0.000003005 -0.000001874 3 9 0.000000286 0.000001930 -0.000002307 4 8 0.000000096 0.000001835 0.000000719 5 7 -0.000000060 -0.000001465 0.000002744 6 7 0.000000196 -0.000000198 -0.000001123 7 7 -0.000000385 0.000000200 0.000004477 8 7 -0.000000490 -0.000001474 0.000005001 9 7 0.000000277 0.000003325 0.000002235 10 6 0.000000038 0.000000059 -0.000000262 11 6 -0.000000023 -0.000000477 -0.000002365 12 6 -0.000000237 -0.000001834 0.000001322 13 6 0.000000132 0.000000561 -0.000000903 14 6 0.000000285 0.000001440 -0.000003762 15 6 -0.000000001 -0.000001365 -0.000001889 16 6 -0.000000029 -0.000000970 -0.000001673 17 6 0.000000175 0.000002572 -0.000000571 18 6 -0.000000160 -0.000001506 -0.000000980 19 6 -0.000000021 -0.000000580 -0.000002174 20 6 0.000000320 0.000003060 -0.000000973 21 6 -0.000000355 -0.000002718 0.000003638 22 6 -0.000000188 -0.000003599 -0.000001313 23 6 0.000000216 0.000001506 -0.000001924 24 6 -0.000000060 -0.000000496 -0.000000212 25 6 0.000000044 -0.000000096 0.000005423 26 6 -0.000000248 -0.000001719 0.000000132 27 6 0.000000166 0.000001726 0.000000171 28 6 -0.000000083 -0.000000742 0.000000844 29 6 0.000000155 0.000002700 0.000000727 30 6 0.000000186 0.000001509 0.000001000 31 6 -0.000000074 0.000002416 0.000001853 32 1 -0.000000027 -0.000001741 -0.000003109 33 1 -0.000000234 -0.000001970 0.000001957 34 1 -0.000000316 -0.000003377 0.000000547 35 1 0.000000353 0.000002717 -0.000002948 36 1 0.000000337 0.000002073 -0.000004131 37 1 0.000000307 0.000001044 -0.000005221 38 1 0.000000078 0.000001882 0.000002148 39 1 0.000000321 0.000003788 0.000000108 40 1 -0.000000033 -0.000001807 -0.000002784 41 1 0.000000429 0.000004654 -0.000000780 42 1 -0.000000486 -0.000004036 0.000002684 43 1 -0.000000398 -0.000004916 -0.000001088 44 1 -0.000000209 0.000001205 0.000006749 45 1 -0.000000257 -0.000003392 -0.000000008 46 1 0.000000266 0.000002654 -0.000000230 47 1 -0.000000183 -0.000001676 0.000001127 48 1 0.000000345 0.000004403 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006749 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000033 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= 1.84D-05 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 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00401 0.00559 0.00665 Eigenvalues --- 0.00908 0.01008 0.01372 0.01421 0.01525 Eigenvalues --- 0.01592 0.01807 0.01888 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02332 Eigenvalues --- 0.02396 0.02462 0.02830 0.03749 0.03972 Eigenvalues --- 0.04871 0.05009 0.05033 0.05443 0.05628 Eigenvalues --- 0.05669 0.05883 0.06365 0.06865 0.06959 Eigenvalues --- 0.07632 0.08047 0.08437 0.09250 0.12744 Eigenvalues --- 0.14109 0.15140 0.15449 0.15938 0.15999 Eigenvalues --- 0.16002 0.16006 0.16008 0.16013 0.16016 Eigenvalues --- 0.16037 0.16055 0.16090 0.16590 0.17235 Eigenvalues --- 0.17666 0.19211 0.19317 0.20745 0.21898 Eigenvalues --- 0.22458 0.22788 0.23050 0.23647 0.23819 Eigenvalues --- 0.23940 0.24299 0.24781 0.24849 0.24965 Eigenvalues --- 0.25206 0.25460 0.25933 0.26075 0.27076 Eigenvalues --- 0.27557 0.28258 0.29500 0.30750 0.31701 Eigenvalues --- 0.31955 0.32709 0.33281 0.34072 0.34394 Eigenvalues --- 0.34479 0.34511 0.34591 0.34886 0.35322 Eigenvalues --- 0.35370 0.35387 0.35460 0.35547 0.35630 Eigenvalues --- 0.35703 0.35782 0.35867 0.36171 0.36183 Eigenvalues --- 0.36585 0.40167 0.41379 0.42101 0.42408 Eigenvalues --- 0.42800 0.43419 0.44680 0.45359 0.46040 Eigenvalues --- 0.46401 0.46752 0.46826 0.47125 0.47366 Eigenvalues --- 0.47909 0.48430 0.49036 0.49767 0.50728 Eigenvalues --- 0.52118 0.53014 0.54353 0.55393 0.59761 Eigenvalues --- 0.61979 0.63983 1.21779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.34054499D-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= 1.42315542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 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0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.140000D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992724 -1.522744 4 8 0 -0.807698 0.399015 -1.193994 5 7 0 -2.257705 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031129 2.790964 -0.214339 8 7 0 -3.939232 3.410033 0.846565 9 7 0 8.794856 0.585934 -1.736203 10 6 0 -1.524002 -0.145533 -0.105398 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969977 15 6 0 0.517612 -1.308602 0.858146 16 6 0 -3.939356 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401097 2.371495 1.469982 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068965 3.618271 -0.171815 26 6 0 5.138435 -0.425221 1.262305 27 6 0 4.132662 -0.416416 -0.933226 28 6 0 6.369842 -0.126804 0.707047 29 6 0 5.359695 -0.118015 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335139 -1.261146 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381459 -0.694085 38 1 0 -1.068246 1.334969 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169255 42 1 0 -3.784983 1.870078 2.347813 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189384 4.403928 -0.904511 45 1 0 5.064073 -0.541232 2.339007 46 1 0 3.254686 -0.530764 -1.559479 47 1 0 7.242892 -0.012552 1.340622 48 1 0 5.451961 0.002709 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805216 4.562994 6.340328 2.859708 1.361132 8 N 6.986944 4.558721 5.835074 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619666 11.442434 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542997 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764911 3.432855 5.731662 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801321 23 C 7.481530 3.594867 1.344255 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174370 6.777575 25 C 6.931789 5.059215 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415733 6.486082 7.792604 27 C 4.985272 8.163093 11.110875 5.013989 7.064218 28 C 6.062489 10.025483 13.530545 7.443623 8.886500 29 C 6.297767 9.530183 12.338344 6.196637 8.252720 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765758 8.564217 10.371460 32 H 2.792819 2.384303 6.103115 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913248 5.431603 3.125272 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638766 2.994063 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099639 6.059363 6.590229 44 H 7.884208 6.062070 6.605311 4.668572 3.130949 45 H 4.404762 8.663037 12.625249 6.916925 7.887642 46 H 4.928188 7.581411 10.212790 4.183423 6.531884 47 H 6.755624 10.860830 14.509626 8.450187 9.722265 48 H 7.127438 10.039393 12.483885 6.422480 8.675733 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152586 13.296737 0.000000 10 C 3.259823 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134865 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254927 12.994705 2.566496 17 C 5.484121 3.630010 4.466133 12.256976 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697662 14.281079 3.858724 20 C 6.819302 4.602431 4.890578 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512939 22 C 2.318919 6.444850 7.937455 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344741 4.069097 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985443 9.108504 4.835859 5.723332 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046240 10.219017 3.514426 7.023803 30 C 5.079201 8.971198 11.071210 2.592825 8.038239 31 C 6.469308 10.144709 12.275027 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938253 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273422 2.816528 36 H 4.023741 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016325 3.494640 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242534 3.558283 4.830417 11.547099 2.716357 40 H 7.615014 5.836860 5.197536 15.126459 4.719945 41 H 7.550286 5.199961 5.514554 13.995443 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264592 8.659048 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605189 4.910160 45 H 4.100924 8.244089 9.944817 5.638846 7.038070 46 H 2.461414 6.386166 8.548180 5.654355 5.009852 47 H 5.844840 9.812496 11.704617 3.497660 8.886343 48 H 4.854029 8.327358 10.559979 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435308 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721833 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354812 7.007439 42 H 4.941575 2.866060 3.708970 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752513 8.532345 6.954550 4.842739 46 H 4.582765 5.550657 6.334040 4.472173 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865997 48 H 7.061324 7.840236 8.701616 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402779 4.126544 6.926038 4.114577 4.740681 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568023 4.127704 7.415051 5.157366 4.759230 26 C 9.124217 9.107221 2.503323 10.490436 10.477513 27 C 8.197249 7.624020 2.482351 9.483591 8.982128 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793572 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553131 4.932386 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284650 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308716 4.620113 7.163355 3.951553 5.120586 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657379 8.148061 5.914233 5.172651 45 H 9.207035 9.458917 2.733592 10.582814 10.810104 46 H 7.471047 6.707830 2.674929 8.705125 8.044331 47 H 11.248275 11.131468 4.647435 12.615585 12.512065 48 H 9.896469 8.927529 4.628972 11.106120 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664364 5.218825 8.242734 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384832 3.777865 9.803628 1.404090 8.289866 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579979 4.954228 11.045193 2.426793 9.314984 30 C 10.391745 5.209731 12.190230 2.806806 10.224742 31 C 11.665635 6.608605 13.464074 4.230118 11.364236 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062913 5.681610 3.225951 39 H 4.610309 7.203580 3.373268 7.386107 4.186554 40 H 4.582584 8.531009 2.162926 10.015068 5.868512 41 H 5.564423 9.384363 2.145002 9.807242 5.253215 42 H 1.081376 6.874888 4.810035 8.375842 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506019 5.764177 8.850067 1.081018 45 H 8.994348 2.702394 11.292735 2.164377 9.473753 46 H 7.867668 4.051525 8.926571 2.148256 7.689516 47 H 10.908480 5.048644 13.172174 3.409699 11.036518 48 H 10.017568 5.899584 11.226759 3.410457 9.563208 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239929 6.896302 6.477627 7.221725 34 H 6.982064 6.636259 8.247130 7.956017 8.687539 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524624 8.674384 37 H 6.527864 5.374038 7.590672 6.619820 7.638296 38 H 6.928037 5.497770 7.832148 6.594415 7.693481 39 H 8.741819 7.057602 9.649846 8.147379 9.392616 40 H 11.161481 10.312808 12.409512 11.648941 12.641974 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277614 8.870309 10.478556 10.118852 10.871320 43 H 2.893156 4.318007 4.226083 5.310277 5.280152 44 H 9.867540 8.766351 10.700629 9.689713 10.625701 45 H 1.085485 3.404499 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399588 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312861 4.500885 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484711 42 H 12.189148 4.674316 3.655760 2.544445 6.693073 43 H 6.607494 5.156875 4.585112 5.191551 5.964882 44 H 11.682639 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821784 6.888200 6.745121 46 H 4.593559 5.575373 4.870780 6.225575 3.671757 47 H 2.674581 8.946447 7.721373 9.033267 8.215059 48 H 2.673211 8.049195 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550173 5.268495 4.182041 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140490 8.292067 3.747821 4.554816 6.654143 45 H 8.035053 6.819315 7.355204 9.204478 11.168078 46 H 5.409989 4.671056 4.717698 6.090847 9.582367 47 H 9.745503 8.546077 8.813003 10.685998 13.296835 48 H 7.740956 6.969435 6.783092 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464225 4.165662 9.284380 0.000000 45 H 11.571160 9.171711 2.215137 10.153550 0.000000 46 H 8.520955 8.401661 4.799680 8.142862 4.297928 47 H 13.147461 11.232665 4.669133 11.548952 2.454288 48 H 10.575994 10.632250 6.335563 9.840474 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8290090243 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1625 1462. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000240 -0.000004082 -0.000002073 2 9 -0.000000171 -0.000002985 -0.000001980 3 9 0.000000248 0.000001925 -0.000002328 4 8 0.000000128 0.000001787 0.000000698 5 7 -0.000000257 -0.000001573 0.000003096 6 7 -0.000000073 -0.000000275 -0.000001227 7 7 -0.000000155 0.000000189 0.000004314 8 7 -0.000000294 -0.000001680 0.000005067 9 7 0.000000092 0.000003273 0.000002325 10 6 0.000000027 0.000000008 -0.000000245 11 6 0.000000081 -0.000000487 -0.000002285 12 6 -0.000000199 -0.000001890 0.000001308 13 6 0.000000065 0.000000536 -0.000000808 14 6 0.000000278 0.000001463 -0.000003739 15 6 -0.000000082 -0.000001344 -0.000001866 16 6 -0.000000012 -0.000000980 -0.000001675 17 6 0.000000248 0.000002574 -0.000000528 18 6 -0.000000067 -0.000001470 -0.000000863 19 6 0.000000064 -0.000000566 -0.000002155 20 6 0.000000297 0.000003076 -0.000001043 21 6 -0.000000414 -0.000002540 0.000003463 22 6 -0.000000260 -0.000003634 -0.000001173 23 6 0.000000193 0.000001479 -0.000001830 24 6 -0.000000012 -0.000000487 -0.000000197 25 6 -0.000000272 0.000000072 0.000005507 26 6 -0.000000155 -0.000001691 0.000000203 27 6 0.000000122 0.000001705 0.000000067 28 6 -0.000000119 -0.000000742 0.000000961 29 6 0.000000100 0.000002676 0.000000629 30 6 -0.000000029 0.000001452 0.000001145 31 6 0.000000471 0.000002560 0.000001590 32 1 -0.000000002 -0.000001717 -0.000003158 33 1 -0.000000252 -0.000001953 0.000001949 34 1 -0.000000308 -0.000003338 0.000000513 35 1 0.000000348 0.000002705 -0.000002956 36 1 0.000000350 0.000002069 -0.000004136 37 1 0.000000303 0.000001049 -0.000005232 38 1 0.000000072 0.000001913 0.000002149 39 1 0.000000323 0.000003793 0.000000084 40 1 -0.000000033 -0.000001804 -0.000002796 41 1 0.000000421 0.000004658 -0.000000807 42 1 -0.000000423 -0.000003982 0.000002605 43 1 -0.000000356 -0.000004916 -0.000001074 44 1 -0.000000177 0.000001186 0.000006738 45 1 -0.000000281 -0.000003411 -0.000000004 46 1 0.000000225 0.000002660 -0.000000240 47 1 -0.000000165 -0.000001681 0.000001120 48 1 0.000000351 0.000004419 0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000025 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= 6.67D-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= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00403 0.00558 0.00665 Eigenvalues --- 0.00907 0.01008 0.01374 0.01421 0.01524 Eigenvalues --- 0.01592 0.01807 0.01888 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02331 Eigenvalues --- 0.02396 0.02463 0.02831 0.03744 0.03972 Eigenvalues --- 0.04872 0.05009 0.05036 0.05444 0.05628 Eigenvalues --- 0.05669 0.05885 0.06375 0.06864 0.06960 Eigenvalues --- 0.07634 0.08053 0.08433 0.09251 0.12740 Eigenvalues --- 0.14109 0.15136 0.15452 0.15938 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16016 Eigenvalues --- 0.16034 0.16056 0.16090 0.16588 0.17236 Eigenvalues --- 0.17668 0.19212 0.19315 0.20747 0.21896 Eigenvalues --- 0.22456 0.22784 0.23043 0.23653 0.23823 Eigenvalues --- 0.23938 0.24293 0.24791 0.24854 0.24965 Eigenvalues --- 0.25206 0.25456 0.25932 0.26079 0.27098 Eigenvalues --- 0.27591 0.28269 0.29508 0.30751 0.31756 Eigenvalues --- 0.31958 0.32711 0.33271 0.34085 0.34394 Eigenvalues --- 0.34478 0.34509 0.34592 0.34886 0.35326 Eigenvalues --- 0.35371 0.35389 0.35445 0.35547 0.35630 Eigenvalues --- 0.35708 0.35789 0.35855 0.36176 0.36183 Eigenvalues --- 0.36549 0.40225 0.41419 0.41947 0.42422 Eigenvalues --- 0.42912 0.43444 0.44697 0.45359 0.46062 Eigenvalues --- 0.46434 0.46752 0.46835 0.47164 0.47344 Eigenvalues --- 0.47892 0.48443 0.49044 0.49804 0.50748 Eigenvalues --- 0.52147 0.53020 0.54371 0.55390 0.59729 Eigenvalues --- 0.62033 0.63883 1.21884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.59871656D-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= 1.42336238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000204 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 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0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.384207D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522743 4 8 0 -0.807698 0.399013 -1.193995 5 7 0 -2.257704 1.996759 0.867593 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214341 8 7 0 -3.939230 3.410035 0.846563 9 7 0 8.794856 0.585937 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361198 -2.155509 21 6 0 -3.401096 2.371497 1.469981 22 6 0 2.418682 -1.092749 2.364821 23 6 0 -5.660265 -0.796008 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618272 -0.171817 26 6 0 5.138435 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933225 28 6 0 6.369843 -0.126807 0.707047 29 6 0 5.359694 -0.118011 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335142 -1.261146 32 1 0 -1.480524 -1.969673 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023413 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381460 -0.694083 38 1 0 -1.068246 1.334967 -1.262876 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871469 41 1 0 -5.105674 -0.184812 -3.169254 42 1 0 -3.784982 1.870081 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189382 4.403928 -0.904513 45 1 0 5.064075 -0.541238 2.339007 46 1 0 3.254684 -0.530758 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002717 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899540 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805218 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558723 5.835075 4.799648 2.196661 9 N 9.349025 12.934204 15.822837 9.619665 11.442432 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432857 5.731663 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594867 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059217 6.174949 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163092 11.110875 5.013987 7.064214 28 C 6.062490 10.025483 13.530546 7.443623 8.886500 29 C 6.297767 9.530181 12.338343 6.196636 8.252716 30 C 6.763562 10.392396 13.503957 7.326324 9.100902 31 C 8.182227 11.784993 14.765758 8.564217 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125271 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559354 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994065 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059364 6.590230 44 H 7.884210 6.062071 6.605312 4.668572 3.130949 45 H 4.404762 8.663038 12.625250 6.916927 7.887644 46 H 4.928188 7.581409 10.212789 4.183419 6.531879 47 H 6.755624 10.860830 14.509626 8.450188 9.722266 48 H 7.127438 10.039391 12.483884 6.422477 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296734 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058491 1.558256 12 C 3.662317 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139647 4.254929 12.994705 2.566496 17 C 5.484121 3.630010 4.466133 12.256975 2.548596 18 C 1.378003 6.117714 7.906858 6.863372 4.428594 19 C 6.873238 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602431 4.890578 13.600099 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512940 22 C 2.318919 6.444851 7.937456 7.764791 4.748048 23 C 7.395724 5.194969 4.979741 14.531321 4.325136 24 C 2.452756 6.938892 8.891451 5.399631 5.567890 25 C 6.594340 1.327911 1.355664 12.344738 4.069097 26 C 3.742705 7.995435 9.863370 4.835587 6.807122 27 C 2.837662 6.985439 9.108500 4.835859 5.723331 28 C 4.879160 8.940841 10.899802 3.515417 7.935566 29 C 4.222148 8.046236 10.219013 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592826 8.038239 31 C 6.469308 10.144707 12.275024 1.169513 9.364058 32 H 3.324370 4.945809 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023741 5.500203 6.754210 11.015371 2.759894 37 H 3.183343 6.417064 7.837780 10.016327 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830417 11.547099 2.716357 40 H 7.615014 5.836861 5.197538 15.126459 4.719945 41 H 7.550286 5.199961 5.514554 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288360 3.897816 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321917 2.102271 2.148572 12.605186 4.910161 45 H 4.100924 8.244092 9.944819 5.638846 7.038072 46 H 2.461414 6.386160 8.548174 5.654356 5.009849 47 H 5.844840 9.812497 11.704618 3.497660 8.886344 48 H 4.854029 8.327352 10.559973 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688361 8.310193 6.611988 4.721834 27 C 5.227420 6.048119 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434953 7.672370 5.972276 29 C 6.591136 7.328037 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234808 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582765 5.550653 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397162 8.668251 6.865998 48 H 7.061324 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126544 6.926038 4.114578 4.740681 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127704 7.415051 5.157368 4.759230 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149480 30 C 10.525340 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572957 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728569 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553131 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598188 4.284650 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308718 4.620113 7.163355 3.951554 5.120586 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449390 4.657379 8.148060 5.914234 5.172651 45 H 9.207036 9.458919 2.733592 10.582814 10.810106 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029868 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218826 8.242732 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261099 27 C 8.384828 3.777865 9.803627 1.404090 8.289862 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579975 4.954228 11.045193 2.426793 9.314979 30 C 10.391744 5.209731 12.190230 2.806806 10.224739 31 C 11.665633 6.608605 13.464074 4.230118 11.364233 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949335 5.809662 4.297977 6.363905 6.447487 37 H 6.865245 4.714024 5.933220 5.295285 7.529929 38 H 3.739665 5.586829 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582585 8.531009 2.162926 10.015068 5.868514 41 H 5.564423 9.384363 2.145002 9.807242 5.253215 42 H 1.081376 6.874889 4.810036 8.375841 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850065 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473756 46 H 7.867663 4.051525 8.926569 2.148256 7.689510 47 H 10.908481 5.048645 13.172174 3.409699 11.036519 48 H 10.017563 5.899584 11.226758 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239926 6.896303 6.477624 7.221724 34 H 6.982065 6.636257 8.247131 7.956015 8.687539 35 H 6.245509 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374040 7.590672 6.619823 7.638297 38 H 6.928037 5.497767 7.832148 6.594411 7.693479 39 H 8.741819 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164153 9.507908 12.112662 10.597707 11.862422 42 H 9.277615 8.870307 10.478556 10.118849 10.871318 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766346 10.700629 9.689708 10.625698 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929104 2.486822 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465918 39 H 10.551079 4.312861 4.500884 4.652464 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674317 3.655760 2.544445 6.693073 43 H 6.607495 5.156875 4.585114 5.191553 5.964882 44 H 11.682636 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870776 6.225572 3.671759 47 H 2.674581 8.946448 7.721375 9.033268 8.215058 48 H 2.673211 8.049195 7.049605 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943087 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268494 4.182043 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292067 3.747821 4.554815 6.654145 45 H 8.035053 6.819314 7.355206 9.204480 11.168079 46 H 5.409990 4.671059 4.717693 6.090845 9.582365 47 H 9.745503 8.546077 8.813004 10.685999 13.296835 48 H 7.740957 6.969438 6.783088 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571161 9.171714 2.215137 10.153552 0.000000 46 H 8.520954 8.401657 4.799680 8.142855 4.297928 47 H 13.147462 11.232666 4.669134 11.548953 2.454288 48 H 10.575993 10.632246 6.335563 9.840466 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935644 0.0605517 0.0594128 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 3101.8289523669 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000000271 -0.000004097 -0.000001984 2 9 -0.000000169 -0.000002994 -0.000001941 3 9 0.000000269 0.000001928 -0.000002321 4 8 0.000000124 0.000001820 0.000000698 5 7 -0.000000248 -0.000001533 0.000002992 6 7 0.000000084 -0.000000218 -0.000001205 7 7 -0.000000178 0.000000184 0.000004335 8 7 -0.000000362 -0.000001641 0.000005071 9 7 0.000000135 0.000003284 0.000002302 10 6 0.000000014 0.000000038 -0.000000253 11 6 0.000000047 -0.000000481 -0.000002323 12 6 -0.000000206 -0.000001856 0.000001303 13 6 0.000000089 0.000000549 -0.000000847 14 6 0.000000277 0.000001453 -0.000003750 15 6 -0.000000002 -0.000001355 -0.000001839 16 6 -0.000000026 -0.000000978 -0.000001654 17 6 0.000000228 0.000002577 -0.000000552 18 6 -0.000000089 -0.000001499 -0.000000912 19 6 0.000000027 -0.000000569 -0.000002179 20 6 0.000000303 0.000003071 -0.000001022 21 6 -0.000000378 -0.000002582 0.000003504 22 6 -0.000000246 -0.000003606 -0.000001274 23 6 0.000000203 0.000001483 -0.000001844 24 6 -0.000000036 -0.000000493 -0.000000199 25 6 -0.000000174 0.000000015 0.000005486 26 6 -0.000000238 -0.000001708 0.000000153 27 6 0.000000114 0.000001706 0.000000155 28 6 -0.000000118 -0.000000754 0.000000989 29 6 0.000000059 0.000002680 0.000000618 30 6 -0.000000040 0.000001449 0.000001143 31 6 0.000000423 0.000002545 0.000001619 32 1 -0.000000021 -0.000001729 -0.000003137 33 1 -0.000000244 -0.000001962 0.000001949 34 1 -0.000000307 -0.000003361 0.000000533 35 1 0.000000350 0.000002710 -0.000002951 36 1 0.000000343 0.000002070 -0.000004134 37 1 0.000000305 0.000001045 -0.000005226 38 1 0.000000071 0.000001897 0.000002153 39 1 0.000000316 0.000003791 0.000000091 40 1 -0.000000035 -0.000001805 -0.000002794 41 1 0.000000427 0.000004657 -0.000000795 42 1 -0.000000451 -0.000004012 0.000002647 43 1 -0.000000384 -0.000004915 -0.000001091 44 1 -0.000000182 0.000001200 0.000006728 45 1 -0.000000272 -0.000003399 -0.000000017 46 1 0.000000257 0.000002655 -0.000000230 47 1 -0.000000151 -0.000001672 0.000001119 48 1 0.000000364 0.000004413 0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000023 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= 5.62D-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 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00400 0.00558 0.00667 Eigenvalues --- 0.00907 0.01009 0.01371 0.01420 0.01525 Eigenvalues --- 0.01592 0.01807 0.01888 0.02027 0.02042 Eigenvalues --- 0.02091 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02331 Eigenvalues --- 0.02397 0.02463 0.02831 0.03752 0.03974 Eigenvalues --- 0.04874 0.05011 0.05043 0.05444 0.05628 Eigenvalues --- 0.05669 0.05886 0.06390 0.06861 0.06958 Eigenvalues --- 0.07638 0.08054 0.08435 0.09250 0.12740 Eigenvalues --- 0.14098 0.15118 0.15454 0.15938 0.15998 Eigenvalues --- 0.16004 0.16006 0.16009 0.16013 0.16015 Eigenvalues --- 0.16035 0.16055 0.16089 0.16588 0.17236 Eigenvalues --- 0.17675 0.19216 0.19321 0.20744 0.21893 Eigenvalues --- 0.22458 0.22771 0.23043 0.23658 0.23823 Eigenvalues --- 0.23936 0.24308 0.24785 0.24856 0.24965 Eigenvalues --- 0.25207 0.25453 0.25933 0.26081 0.27117 Eigenvalues --- 0.27590 0.28279 0.29514 0.30756 0.31731 Eigenvalues --- 0.31960 0.32715 0.33266 0.34098 0.34393 Eigenvalues --- 0.34478 0.34509 0.34592 0.34887 0.35327 Eigenvalues --- 0.35372 0.35391 0.35443 0.35547 0.35633 Eigenvalues --- 0.35711 0.35795 0.35852 0.36180 0.36187 Eigenvalues --- 0.36552 0.40190 0.41416 0.41792 0.42425 Eigenvalues --- 0.43016 0.43451 0.44703 0.45359 0.46096 Eigenvalues --- 0.46481 0.46755 0.46838 0.47142 0.47342 Eigenvalues --- 0.47885 0.48450 0.49044 0.49822 0.50707 Eigenvalues --- 0.52136 0.53022 0.54365 0.55400 0.59743 Eigenvalues --- 0.62032 0.63849 1.21939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.42144970D-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= 1.43204311D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000556 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.263932D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590410 2 9 0 -3.561805 -1.048580 1.718494 3 9 0 -6.947585 -0.992722 -1.522745 4 8 0 -0.807698 0.399015 -1.193994 5 7 0 -2.257705 1.996758 0.867596 6 7 0 1.601004 -1.023008 0.195967 7 7 0 -2.031129 2.790965 -0.214337 8 7 0 -3.939233 3.410031 0.846567 9 7 0 8.794857 0.585933 -1.736203 10 6 0 -1.524002 -0.145533 -0.105398 11 6 0 -0.842105 -1.500611 0.250889 12 6 0 -1.428954 0.829411 1.090660 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760188 -2.410554 -0.969978 15 6 0 0.517612 -1.308602 0.858145 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439156 -0.162282 -1.786839 18 6 0 2.690546 -0.894717 1.029831 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765741 -0.361195 -2.155510 21 6 0 -3.401098 2.371493 1.469984 22 6 0 2.418682 -1.092747 2.364820 23 6 0 -5.660264 -0.796006 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618271 -0.171812 26 6 0 5.138434 -0.425214 1.262305 27 6 0 4.132664 -0.416423 -0.933227 28 6 0 6.369841 -0.126798 0.707048 29 6 0 5.359697 -0.118022 -1.501020 30 6 0 6.491489 0.029278 -0.683885 31 6 0 7.756019 0.335138 -1.261147 32 1 0 -1.480524 -1.969673 1.008031 33 1 0 -0.389165 1.150147 1.201208 34 1 0 -1.756459 0.368725 2.023414 35 1 0 -0.120668 -1.965493 -1.733658 36 1 0 -1.752437 -2.573014 -1.398523 37 1 0 -0.343007 -3.381458 -0.694087 38 1 0 -1.068246 1.334970 -1.262874 39 1 0 -2.717909 0.173095 -2.524417 40 1 0 -5.975969 -1.371750 0.871467 41 1 0 -5.105674 -0.184809 -3.169255 42 1 0 -3.784984 1.870075 2.347814 43 1 0 3.092950 -1.056323 3.208597 44 1 0 -3.189385 4.403928 -0.904507 45 1 0 5.064071 -0.541219 2.339008 46 1 0 3.254688 -0.530776 -1.559481 47 1 0 7.242890 -0.012540 1.340623 48 1 0 5.451964 0.002697 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899537 3.420349 6.053568 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805215 4.562993 6.340328 2.859709 1.361132 8 N 6.986943 4.558719 5.835071 4.799648 2.196661 9 N 9.349025 12.934206 15.822838 9.619667 11.442436 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502996 2.910340 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988453 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542997 6.292045 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764910 3.432853 5.731661 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029914 5.801321 23 C 7.481530 3.594867 1.344255 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174370 6.777575 25 C 6.931788 5.059214 6.174947 4.064701 2.089932 26 C 4.687576 8.734463 12.415732 6.486080 7.792600 27 C 4.985272 8.163094 11.110876 5.013992 7.064222 28 C 6.062489 10.025483 13.530545 7.443621 8.886497 29 C 6.297767 9.530184 12.338345 6.196640 8.252724 30 C 6.763562 10.392397 13.503957 7.326325 9.100905 31 C 8.182227 11.784994 14.765759 8.564218 10.371461 32 H 2.792819 2.384303 6.103115 3.303376 4.044293 33 H 3.169198 3.894564 7.417862 2.544869 2.078338 34 H 3.161203 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959790 6.899099 2.520743 5.199316 36 H 4.846250 3.913248 5.431603 3.125272 5.125760 37 H 3.964938 4.650110 7.072000 3.841591 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638765 2.994060 5.760111 4.855167 2.130651 43 H 2.443806 6.819548 11.099639 6.059362 6.590228 44 H 7.884208 6.062069 6.605310 4.668572 3.130949 45 H 4.404762 8.663035 12.625247 6.916922 7.887635 46 H 4.928187 7.581413 10.212792 4.183428 6.531892 47 H 6.755624 10.860828 14.509625 8.450184 9.722260 48 H 7.127438 10.039395 12.483887 6.422484 8.675740 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620597 11.152588 13.296740 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610219 1.545996 13 C 4.680624 3.329020 4.134864 11.886866 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254926 12.994706 2.566496 17 C 5.484121 3.630010 4.466131 12.256977 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428593 19 C 6.873238 5.025769 4.697660 14.281079 3.858724 20 C 6.819302 4.602431 4.890576 13.600100 3.841659 21 C 6.177927 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444849 7.937455 7.764791 4.748046 23 C 7.395724 5.194968 4.979738 14.531322 4.325136 24 C 2.452756 6.938894 8.891452 5.399631 5.567890 25 C 6.594342 1.327911 1.355664 12.344743 4.069096 26 C 3.742705 7.995430 9.863365 4.835587 6.807120 27 C 2.837662 6.985448 9.108509 4.835859 5.723334 28 C 4.879160 8.940838 10.899800 3.515418 7.935564 29 C 4.222148 8.046245 10.219022 3.514427 7.023804 30 C 5.079201 8.971198 11.071212 2.592826 8.038240 31 C 6.469308 10.144711 12.275029 1.169513 9.364059 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113500 2.718841 4.223249 9.658830 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752433 5.346222 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754209 11.015371 2.759895 37 H 3.183342 6.417065 7.837779 10.016325 3.494641 38 H 3.848788 2.036295 4.122886 9.902824 1.933741 39 H 5.242534 3.558283 4.830416 11.547100 2.716357 40 H 7.615015 5.836860 5.197533 15.126460 4.719945 41 H 7.550286 5.199961 5.514552 13.995444 4.713506 42 H 6.481454 3.238620 2.156154 13.288364 3.897815 43 H 3.361987 7.264591 8.659048 7.723976 5.755723 44 H 7.321919 2.102271 2.148572 12.605192 4.910160 45 H 4.100924 8.244081 9.944809 5.638846 7.038067 46 H 2.461414 6.386176 8.548189 5.654356 5.009856 47 H 5.844840 9.812490 11.704612 3.497661 8.886341 48 H 4.854029 8.327366 10.559987 3.495583 7.401773 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820195 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895509 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410521 22 C 3.907401 4.485808 6.150565 4.791942 2.435308 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598262 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688357 8.310191 6.611989 4.721833 27 C 5.227420 6.048125 7.132716 5.283740 4.132021 28 C 7.355787 7.866555 9.434951 7.672371 5.972276 29 C 6.591136 7.328042 8.411500 6.556729 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920985 9.494157 10.794078 8.952619 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354812 7.007439 42 H 4.941574 2.866059 3.708969 6.203299 5.552966 43 H 4.942680 5.337534 7.144470 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337474 6.752508 8.532342 6.954552 4.842739 46 H 4.582765 5.550663 6.334043 4.472170 3.733834 47 H 8.292708 8.716205 10.397159 8.668252 6.865998 48 H 7.061324 7.840241 8.701618 6.855035 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402777 4.126543 6.926038 4.114575 4.740679 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568022 4.127704 7.415051 5.157365 4.759229 26 C 9.124216 9.107220 2.503323 10.490435 10.477511 27 C 8.197250 7.624021 2.482351 9.483592 8.982129 28 C 10.336400 10.121124 3.772413 11.691797 11.500016 29 C 9.524606 8.803605 3.759365 10.793573 10.149482 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874449 11.218544 5.693868 13.172445 12.572957 32 H 2.772249 3.861891 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553131 4.932386 36 H 3.346398 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598188 4.284650 5.518978 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620111 7.163354 3.951550 5.120584 43 H 7.563248 8.271765 2.221501 8.916542 9.540225 44 H 5.449388 4.657378 8.148061 5.914231 5.172650 45 H 9.207033 9.458915 2.733592 10.582812 10.810102 46 H 7.471049 6.707834 2.674929 8.705127 8.044334 47 H 11.248273 11.131466 4.647436 12.615584 12.512063 48 H 9.896471 8.927531 4.628973 11.106122 10.232795 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712654 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664363 5.218824 8.242734 0.000000 26 C 8.988232 3.009683 11.079717 1.404624 9.261094 27 C 8.384836 3.777865 9.803629 1.404090 8.289872 28 C 10.114089 4.392372 12.197037 2.426413 10.192596 29 C 9.579983 4.954228 11.045194 2.426793 9.314989 30 C 10.391747 5.209731 12.190230 2.806806 10.224743 31 C 11.665637 6.608605 13.464075 4.230118 11.364238 32 H 4.769458 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777376 6.106301 4.774094 3.893347 34 H 2.649944 4.436695 5.188289 6.039497 4.135365 35 H 6.311417 4.899746 5.687800 4.867307 6.504632 36 H 5.949333 5.809662 4.297977 6.363904 6.447486 37 H 6.865243 4.714025 5.933220 5.295284 7.529929 38 H 3.739664 5.586827 5.062913 5.681610 3.225951 39 H 4.610308 7.203580 3.373268 7.386107 4.186553 40 H 4.582582 8.531009 2.162926 10.015068 5.868511 41 H 5.564422 9.384363 2.145002 9.807242 5.253214 42 H 1.081376 6.874887 4.810033 8.375842 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440865 44 H 3.132702 8.506019 5.764175 8.850067 1.081018 45 H 8.994341 2.702394 11.292733 2.164377 9.473745 46 H 7.867675 4.051525 8.926573 2.148256 7.689526 47 H 10.908475 5.048645 13.172172 3.409699 11.036512 48 H 10.017576 5.899584 11.226761 3.410457 9.563217 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714526 3.714981 2.451258 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748030 5.239933 6.896300 6.477631 7.221726 34 H 6.982061 6.636261 8.247128 7.956019 8.687539 35 H 6.245511 4.596862 7.173880 5.788062 6.985825 36 H 7.692669 6.285046 8.740069 7.524622 8.674384 37 H 6.527867 5.374035 7.590674 6.619818 7.638295 38 H 6.928034 5.497773 7.832145 6.594418 7.693481 39 H 8.741817 7.057604 9.649845 8.147380 9.392617 40 H 11.161480 10.312809 12.409511 11.648942 12.641974 41 H 11.164150 9.507910 12.112660 10.597709 11.862423 42 H 9.277611 8.870313 10.478554 10.118855 10.871321 43 H 2.893156 4.318007 4.226083 5.310277 5.280153 44 H 9.867535 8.766357 10.700626 9.689719 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410642 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158375 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880728 4.030837 2.562618 3.493846 3.465919 39 H 10.551080 4.312861 4.500884 4.652465 3.456084 40 H 14.001036 4.537090 6.138491 4.707494 6.436129 41 H 13.012854 5.811813 6.567229 6.203825 5.484711 42 H 12.189150 4.674315 3.655761 2.544445 6.693071 43 H 6.607495 5.156875 4.585112 5.191550 5.964882 44 H 11.682642 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821777 6.888195 6.745123 46 H 4.593560 5.575372 4.870787 6.225580 3.671754 47 H 2.674582 8.946448 7.721369 9.033264 8.215060 48 H 2.673211 8.049194 7.049615 8.558216 5.969612 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156892 6.977031 4.550172 5.268494 4.182039 43 H 6.855924 5.695876 6.559565 8.254999 9.370537 44 H 7.140490 8.292067 3.747821 4.554816 6.654142 45 H 8.035055 6.819319 7.355199 9.204475 11.168077 46 H 5.409986 4.671050 4.717706 6.090850 9.582368 47 H 9.745505 8.546080 8.813000 10.685996 13.296834 48 H 7.740954 6.969431 6.783098 8.171808 12.015266 41 42 43 44 45 41 H 0.000000 42 H 6.033640 0.000000 43 H 10.423722 7.524010 0.000000 44 H 5.464225 4.165662 9.284380 0.000000 45 H 11.571158 9.171705 2.215137 10.153541 0.000000 46 H 8.520958 8.401668 4.799680 8.142873 4.297928 47 H 13.147460 11.232661 4.669134 11.548946 2.454288 48 H 10.575997 10.632256 6.335563 9.840484 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935646 0.0605516 0.0594128 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 3101.8290248069 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3651 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000232 -0.000004069 -0.000002105 2 9 -0.000000184 -0.000002976 -0.000002033 3 9 0.000000226 0.000001923 -0.000002340 4 8 0.000000132 0.000001786 0.000000698 5 7 -0.000000374 -0.000001613 0.000003246 6 7 -0.000000133 -0.000000274 -0.000001283 7 7 -0.000000058 0.000000113 0.000004293 8 7 -0.000000258 -0.000001727 0.000005093 9 7 0.000000181 0.000003296 0.000002284 10 6 -0.000000004 0.000000013 -0.000000249 11 6 0.000000099 -0.000000493 -0.000002275 12 6 -0.000000203 -0.000001848 0.000001286 13 6 0.000000028 0.000000515 -0.000000788 14 6 0.000000275 0.000001470 -0.000003734 15 6 -0.000000079 -0.000001356 -0.000001833 16 6 0.000000009 -0.000000980 -0.000001664 17 6 0.000000304 0.000002576 -0.000000485 18 6 -0.000000084 -0.000001479 -0.000000804 19 6 0.000000101 -0.000000560 -0.000002151 20 6 0.000000285 0.000003081 -0.000001079 21 6 -0.000000317 -0.000002524 0.000003353 22 6 -0.000000290 -0.000003647 -0.000001134 23 6 0.000000189 0.000001466 -0.000001779 24 6 0.000000006 -0.000000485 -0.000000201 25 6 -0.000000411 0.000000169 0.000005531 26 6 0.000000025 -0.000001659 0.000000221 27 6 0.000000192 0.000001737 -0.000000077 28 6 -0.000000062 -0.000000705 0.000000563 29 6 0.000000449 0.000002736 0.000000830 30 6 0.000000137 0.000001490 0.000001091 31 6 -0.000000173 0.000002403 0.000001880 32 1 0.000000001 -0.000001720 -0.000003165 33 1 -0.000000251 -0.000001954 0.000001948 34 1 -0.000000298 -0.000003335 0.000000500 35 1 0.000000348 0.000002702 -0.000002958 36 1 0.000000350 0.000002069 -0.000004138 37 1 0.000000303 0.000001047 -0.000005234 38 1 0.000000075 0.000001914 0.000002144 39 1 0.000000316 0.000003793 0.000000075 40 1 -0.000000038 -0.000001803 -0.000002804 41 1 0.000000418 0.000004659 -0.000000814 42 1 -0.000000417 -0.000003964 0.000002587 43 1 -0.000000340 -0.000004913 -0.000001072 44 1 -0.000000163 0.000001191 0.000006722 45 1 -0.000000318 -0.000003422 0.000000025 46 1 0.000000184 0.000002649 -0.000000236 47 1 -0.000000246 -0.000001693 0.000001112 48 1 0.000000301 0.000004401 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006722 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000042 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= 1.70D-05 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 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00402 0.00558 0.00667 Eigenvalues --- 0.00906 0.01009 0.01375 0.01421 0.01525 Eigenvalues --- 0.01592 0.01807 0.01889 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02137 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02263 0.02271 0.02330 Eigenvalues --- 0.02397 0.02463 0.02831 0.03738 0.03972 Eigenvalues --- 0.04874 0.05010 0.05041 0.05444 0.05628 Eigenvalues --- 0.05669 0.05888 0.06397 0.06865 0.06961 Eigenvalues --- 0.07638 0.08059 0.08431 0.09250 0.12737 Eigenvalues --- 0.14113 0.15131 0.15456 0.15928 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16018 Eigenvalues --- 0.16032 0.16059 0.16087 0.16575 0.17236 Eigenvalues --- 0.17675 0.19218 0.19323 0.20749 0.21892 Eigenvalues --- 0.22455 0.22779 0.23033 0.23658 0.23826 Eigenvalues --- 0.23937 0.24300 0.24794 0.24861 0.24964 Eigenvalues --- 0.25208 0.25459 0.25931 0.26083 0.27109 Eigenvalues --- 0.27630 0.28277 0.29519 0.30752 0.31776 Eigenvalues --- 0.31978 0.32709 0.33256 0.34108 0.34397 Eigenvalues --- 0.34478 0.34510 0.34593 0.34887 0.35325 Eigenvalues --- 0.35372 0.35389 0.35440 0.35547 0.35636 Eigenvalues --- 0.35717 0.35795 0.35858 0.36186 0.36194 Eigenvalues --- 0.36545 0.40272 0.41463 0.42014 0.42403 Eigenvalues --- 0.42727 0.43480 0.44755 0.45361 0.46115 Eigenvalues --- 0.46470 0.46765 0.46848 0.47197 0.47338 Eigenvalues --- 0.47877 0.48443 0.49091 0.49848 0.50991 Eigenvalues --- 0.52196 0.53028 0.54418 0.55364 0.59661 Eigenvalues --- 0.62074 0.63783 1.21925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.04145452D-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= 1.42736522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000528 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 -0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 -0.00000 -0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 0.00000 0.00000 0.00000 0.00000 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3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.261427D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590412 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992725 -1.522745 4 8 0 -0.807698 0.399014 -1.193994 5 7 0 -2.257706 1.996760 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214340 8 7 0 -3.939231 3.410035 0.846564 9 7 0 8.794856 0.585934 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428955 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939356 -0.824891 0.434460 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401098 2.371497 1.469982 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171816 26 6 0 5.138436 -0.425224 1.262304 27 6 0 4.132662 -0.416414 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359694 -0.118012 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717909 0.173094 -2.524417 40 1 0 -5.975969 -1.371752 0.871467 41 1 0 -5.105673 -0.184812 -3.169255 42 1 0 -3.784983 1.870081 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403928 -0.904512 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242894 -0.012557 1.340620 48 1 0 5.451959 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261833 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382689 8.719705 3.123456 4.945676 7 N 5.805217 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558724 5.835076 4.799649 2.196661 9 N 9.349024 12.934205 15.822837 9.619665 11.442435 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432858 5.731664 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801323 23 C 7.481531 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174370 6.777576 25 C 6.931790 5.059217 6.174949 4.064702 2.089932 26 C 4.687576 8.734465 12.415734 6.486083 7.792606 27 C 4.985272 8.163092 11.110874 5.013987 7.064216 28 C 6.062490 10.025484 13.530546 7.443624 8.886502 29 C 6.297767 9.530182 12.338343 6.196636 8.252719 30 C 6.763562 10.392397 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765757 8.564217 10.371460 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964937 4.650109 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638768 2.994066 5.760115 4.855169 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590231 44 H 7.884209 6.062072 6.605313 4.668572 3.130950 45 H 4.404762 8.663039 12.625250 6.916927 7.887646 46 H 4.928188 7.581410 10.212789 4.183420 6.531881 47 H 6.755625 10.860831 14.509627 8.450188 9.722268 48 H 7.127438 10.039392 12.483884 6.422478 8.675731 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152586 13.296737 0.000000 10 C 3.259823 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610219 1.545996 13 C 4.680624 3.329020 4.134867 11.886865 1.529506 14 C 2.976565 5.407595 6.876438 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254930 12.994705 2.566496 17 C 5.484120 3.630010 4.466134 12.256975 2.548596 18 C 1.378003 6.117714 7.906860 6.863372 4.428594 19 C 6.873237 5.025770 4.697665 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512940 22 C 2.318919 6.444852 7.937457 7.764790 4.748048 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344740 4.069097 26 C 3.742706 7.995437 9.863371 4.835587 6.807123 27 C 2.837662 6.985441 9.108502 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046238 10.219015 3.514426 7.023802 30 C 5.079201 8.971197 11.071210 2.592825 8.038240 31 C 6.469308 10.144709 12.275027 1.169513 9.364058 32 H 3.324370 4.945809 5.917142 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752432 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015370 2.759895 37 H 3.183342 6.417064 7.837781 10.016325 3.494640 38 H 3.848787 2.036294 4.122886 9.902821 1.933741 39 H 5.242534 3.558282 4.830418 11.547098 2.716357 40 H 7.615014 5.836861 5.197539 15.126459 4.719945 41 H 7.550286 5.199961 5.514555 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605188 4.910161 45 H 4.100924 8.244093 9.944821 5.638846 7.038072 46 H 2.461414 6.386162 8.548176 5.654356 5.009850 47 H 5.844840 9.812499 11.704620 3.497660 8.886344 48 H 4.854029 8.327354 10.559976 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466163 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406174 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018057 6.504942 6.180488 26 C 6.160055 6.688363 8.310193 6.611987 4.721834 27 C 5.227420 6.048121 7.132713 5.283741 4.132021 28 C 7.355787 7.866560 9.434953 7.672369 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156141 9.488590 7.656463 6.313080 31 C 8.920984 9.494157 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909761 40 H 5.172841 5.056531 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941577 2.866060 3.708972 6.203302 5.552968 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034328 45 H 6.337475 6.752517 8.532346 6.954549 4.842739 46 H 4.582765 5.550655 6.334038 4.472174 3.733834 47 H 8.292709 8.716211 10.397162 8.668250 6.865998 48 H 7.061324 7.840235 8.701614 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926039 4.114579 4.740682 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568025 4.127705 7.415052 5.157369 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172444 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620114 7.163356 3.951555 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540226 44 H 5.449391 4.657380 8.148061 5.914235 5.172652 45 H 9.207037 9.458919 2.733592 10.582815 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248276 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927527 4.628973 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664366 5.218827 8.242734 0.000000 26 C 8.988238 3.009683 11.079719 1.404624 9.261101 27 C 8.384830 3.777865 9.803627 1.404090 8.289864 28 C 10.114093 4.392372 12.197039 2.426413 10.192601 29 C 9.579977 4.954228 11.045192 2.426793 9.314982 30 C 10.391746 5.209731 12.190230 2.806806 10.224741 31 C 11.665635 6.608605 13.464073 4.230118 11.364235 32 H 4.769460 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774095 3.893347 34 H 2.649944 4.436698 5.188289 6.039499 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295283 7.529929 38 H 3.739665 5.586828 5.062914 5.681609 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186554 40 H 4.582586 8.531009 2.162926 10.015068 5.868514 41 H 5.564424 9.384364 2.145002 9.807242 5.253216 42 H 1.081376 6.874890 4.810037 8.375843 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850067 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473757 46 H 7.867665 4.051525 8.926569 2.148256 7.689512 47 H 10.908483 5.048645 13.172175 3.409699 11.036521 48 H 10.017566 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748036 5.239928 6.896305 6.477627 7.221726 34 H 6.982067 6.636259 8.247133 7.956017 8.687541 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374039 7.590670 6.619821 7.638295 38 H 6.928038 5.497767 7.832148 6.594412 7.693480 39 H 8.741819 7.057601 9.649846 8.147377 9.392616 40 H 11.161481 10.312808 12.409513 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597707 11.862422 42 H 9.277616 8.870308 10.478558 10.118851 10.871320 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766348 10.700631 9.689710 10.625700 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929102 2.486823 4.912200 4.842162 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312862 4.500884 4.652464 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436128 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189149 4.674318 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585114 5.191554 5.964882 44 H 11.682638 6.870285 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821788 6.888204 6.745120 46 H 4.593559 5.575373 4.870778 6.225574 3.671758 47 H 2.674581 8.946448 7.721377 9.033270 8.215058 48 H 2.673211 8.049195 7.049608 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977034 4.550173 5.268495 4.182045 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140491 8.292068 3.747821 4.554816 6.654145 45 H 8.035053 6.819313 7.355206 9.204479 11.168080 46 H 5.409989 4.671058 4.717694 6.090844 9.582365 47 H 9.745502 8.546076 8.813005 10.685999 13.296836 48 H 7.740956 6.969436 6.783089 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464226 4.165662 9.284382 0.000000 45 H 11.571161 9.171716 2.215137 10.153554 0.000000 46 H 8.520953 8.401659 4.799680 8.142857 4.297929 47 H 13.147462 11.232668 4.669134 11.548955 2.454288 48 H 10.575992 10.632248 6.335563 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8288851034 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3048 1951. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2743 1895. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.54D-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 -0.000000214 -0.000004075 -0.000002174 2 9 -0.000000191 -0.000002973 -0.000002029 3 9 0.000000216 0.000001923 -0.000002341 4 8 0.000000131 0.000001817 0.000000698 5 7 -0.000000428 -0.000001654 0.000003261 6 7 -0.000000179 -0.000000260 -0.000001357 7 7 0.000000009 0.000000112 0.000004248 8 7 -0.000000199 -0.000001759 0.000005039 9 7 0.000000075 0.000003273 0.000002328 10 6 -0.000000025 0.000000009 -0.000000249 11 6 0.000000130 -0.000000447 -0.000002248 12 6 -0.000000181 -0.000001856 0.000001271 13 6 0.000000016 0.000000534 -0.000000812 14 6 0.000000280 0.000001452 -0.000003737 15 6 -0.000000081 -0.000001380 -0.000001739 16 6 0.000000010 -0.000000966 -0.000001653 17 6 0.000000328 0.000002576 -0.000000461 18 6 -0.000000048 -0.000001515 -0.000000737 19 6 0.000000102 -0.000000561 -0.000002148 20 6 0.000000278 0.000003080 -0.000001093 21 6 -0.000000291 -0.000002492 0.000003371 22 6 -0.000000344 -0.000003639 -0.000001105 23 6 0.000000201 0.000001463 -0.000001767 24 6 -0.000000026 -0.000000485 -0.000000223 25 6 -0.000000505 0.000000202 0.000005586 26 6 0.000000070 -0.000001671 0.000000293 27 6 0.000000145 0.000001751 -0.000000141 28 6 -0.000000093 -0.000000720 0.000000599 29 6 0.000000394 0.000002738 0.000000811 30 6 0.000000047 0.000001465 0.000001150 31 6 0.000000165 0.000002481 0.000001732 32 1 0.000000002 -0.000001715 -0.000003168 33 1 -0.000000250 -0.000001953 0.000001949 34 1 -0.000000296 -0.000003334 0.000000496 35 1 0.000000345 0.000002700 -0.000002955 36 1 0.000000350 0.000002066 -0.000004138 37 1 0.000000302 0.000001046 -0.000005237 38 1 0.000000063 0.000001906 0.000002145 39 1 0.000000313 0.000003797 0.000000072 40 1 -0.000000042 -0.000001803 -0.000002807 41 1 0.000000419 0.000004660 -0.000000812 42 1 -0.000000429 -0.000004001 0.000002599 43 1 -0.000000342 -0.000004904 -0.000001082 44 1 -0.000000146 0.000001181 0.000006717 45 1 -0.000000326 -0.000003409 0.000000021 46 1 0.000000182 0.000002636 -0.000000227 47 1 -0.000000233 -0.000001688 0.000001137 48 1 0.000000296 0.000004393 0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006717 RMS 0.000002002 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 0.000000039 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= 1.71D-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 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00399 0.00558 0.00662 Eigenvalues --- 0.00907 0.01010 0.01374 0.01421 0.01525 Eigenvalues --- 0.01592 0.01807 0.01889 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02125 0.02136 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02398 0.02463 0.02830 0.03746 0.03974 Eigenvalues --- 0.04871 0.05011 0.05057 0.05444 0.05628 Eigenvalues --- 0.05669 0.05887 0.06411 0.06865 0.06960 Eigenvalues --- 0.07643 0.08057 0.08430 0.09250 0.12737 Eigenvalues --- 0.14138 0.15091 0.15458 0.15916 0.15997 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16017 Eigenvalues --- 0.16033 0.16069 0.16086 0.16565 0.17235 Eigenvalues --- 0.17692 0.19219 0.19329 0.20732 0.21890 Eigenvalues --- 0.22452 0.22805 0.23042 0.23657 0.23832 Eigenvalues --- 0.23936 0.24300 0.24791 0.24877 0.24964 Eigenvalues --- 0.25212 0.25462 0.25927 0.26086 0.27072 Eigenvalues --- 0.27670 0.28280 0.29526 0.30761 0.31734 Eigenvalues --- 0.32020 0.32673 0.33253 0.34117 0.34401 Eigenvalues --- 0.34478 0.34511 0.34593 0.34888 0.35323 Eigenvalues --- 0.35372 0.35387 0.35443 0.35547 0.35633 Eigenvalues --- 0.35710 0.35785 0.35865 0.36181 0.36203 Eigenvalues --- 0.36578 0.40194 0.41474 0.42077 0.42372 Eigenvalues --- 0.42766 0.43478 0.44811 0.45365 0.46116 Eigenvalues --- 0.46381 0.46763 0.46854 0.47266 0.47334 Eigenvalues --- 0.47871 0.48410 0.49117 0.49831 0.51394 Eigenvalues --- 0.52296 0.53034 0.54502 0.55356 0.59619 Eigenvalues --- 0.62160 0.63826 1.22009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.80594784D-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= 1.42297881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000255 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31763 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -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=-5.899533D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455151 2.590412 2 9 0 -3.561807 -1.048578 1.718494 3 9 0 -6.947583 -0.992724 -1.522748 4 8 0 -0.807697 0.399015 -1.193992 5 7 0 -2.257707 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031131 2.790965 -0.214337 8 7 0 -3.939234 3.410032 0.846567 9 7 0 8.794856 0.585932 -1.736206 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500611 0.250892 12 6 0 -1.428955 0.829412 1.090661 13 6 0 -2.985892 -0.386697 -0.485009 14 6 0 -0.760187 -2.410554 -0.969975 15 6 0 0.517612 -1.308601 0.858148 16 6 0 -3.939356 -0.824890 0.434459 17 6 0 -3.439154 -0.162284 -1.786840 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271810 -1.035795 0.120702 20 6 0 -4.765739 -0.361197 -2.155512 21 6 0 -3.401099 2.371494 1.469984 22 6 0 2.418682 -1.092746 2.364822 23 6 0 -5.660263 -0.796008 -1.189384 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068967 3.618271 -0.171813 26 6 0 5.138436 -0.425221 1.262304 27 6 0 4.132662 -0.416417 -0.933227 28 6 0 6.369843 -0.126805 0.707045 29 6 0 5.359695 -0.118016 -1.501020 30 6 0 6.491488 0.029277 -0.683887 31 6 0 7.756018 0.335138 -1.261149 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389167 1.150148 1.201209 34 1 0 -1.756461 0.368726 2.023415 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573015 -1.398519 37 1 0 -0.343007 -3.381458 -0.694083 38 1 0 -1.068246 1.334969 -1.262874 39 1 0 -2.717906 0.173093 -2.524418 40 1 0 -5.975970 -1.371750 0.871465 41 1 0 -5.105671 -0.184811 -3.169258 42 1 0 -3.784985 1.870077 2.347814 43 1 0 3.092951 -1.056321 3.208599 44 1 0 -3.189387 4.403928 -0.904508 45 1 0 5.064075 -0.541231 2.339007 46 1 0 3.254685 -0.530765 -1.559479 47 1 0 7.242893 -0.012552 1.340619 48 1 0 5.451960 0.002707 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430038 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497242 4.261833 6.304223 0.000000 5 N 4.899538 3.420348 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123456 4.945677 7 N 5.805216 4.562992 6.340327 2.859709 1.361132 8 N 6.986943 4.558719 5.835073 4.799649 2.196660 9 N 9.349024 12.934206 15.822835 9.619665 11.442437 10 C 3.769696 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372233 2.406417 1.448891 13 C 4.964908 2.371747 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371787 2.818887 5.004362 15 C 1.755617 4.177255 7.842040 2.980549 4.316004 16 C 5.210843 1.356954 3.592807 3.735918 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292047 9.970899 4.342447 5.733425 19 C 6.533630 2.340345 2.347552 4.869847 4.340397 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764911 3.432853 5.731662 4.208703 1.345601 22 C 1.710305 6.015475 10.141506 5.029914 5.801323 23 C 7.481531 3.594866 1.344256 4.997549 4.858817 24 C 3.975477 7.679930 11.131444 5.174369 6.777578 25 C 6.931789 5.059213 6.174946 4.064702 2.089932 26 C 4.687577 8.734467 12.415734 6.486081 7.792606 27 C 4.985272 8.163094 11.110874 5.013988 7.064220 28 C 6.062490 10.025486 13.530545 7.443622 8.886502 29 C 6.297767 9.530184 12.338342 6.196637 8.252722 30 C 6.763562 10.392398 13.503956 7.326323 9.100907 31 C 8.182227 11.784994 14.765756 8.564216 10.371462 32 H 2.792820 2.384304 6.103116 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432463 3.354516 2.058556 35 H 4.442748 4.959789 6.899097 2.520743 5.199316 36 H 4.846250 3.913246 5.431602 3.125273 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097474 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878569 40 H 6.954769 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638766 2.994061 5.760114 4.855168 2.130650 43 H 2.443806 6.819551 11.099641 6.059362 6.590230 44 H 7.884208 6.062067 6.605309 4.668573 3.130950 45 H 4.404763 8.663040 12.625250 6.916925 7.887644 46 H 4.928188 7.581411 10.212788 4.183422 6.531886 47 H 6.755625 10.860832 14.509626 8.450186 9.722267 48 H 7.127438 10.039394 12.483882 6.422479 8.675736 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152589 13.296740 0.000000 10 C 3.259823 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610220 1.545996 13 C 4.680623 3.329019 4.134865 11.886864 1.529506 14 C 2.976564 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139645 4.254926 12.994705 2.566496 17 C 5.484119 3.630010 4.466134 12.256973 2.548595 18 C 1.378003 6.117716 7.906860 6.863372 4.428594 19 C 6.873238 5.025767 4.697660 14.281078 3.858724 20 C 6.819301 4.602431 4.890579 13.600096 3.841659 21 C 6.177928 2.211268 1.325443 12.736138 3.512939 22 C 2.318919 6.444851 7.937456 7.764791 4.748047 23 C 7.395723 5.194967 4.979740 14.531319 4.325136 24 C 2.452756 6.938896 8.891454 5.399630 5.567890 25 C 6.594343 1.327912 1.355664 12.344744 4.069097 26 C 3.742706 7.995437 9.863372 4.835586 6.807122 27 C 2.837662 6.985445 9.108507 4.835859 5.723332 28 C 4.879161 8.940844 10.899805 3.515417 7.935566 29 C 4.222148 8.046243 10.219020 3.514426 7.023803 30 C 5.079201 8.971200 11.071213 2.592825 8.038240 31 C 6.469308 10.144712 12.275030 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938253 2.137545 33 H 3.113502 2.718841 4.223248 9.658831 2.161911 34 H 4.068053 3.309111 3.924158 11.203223 2.202348 35 H 2.752432 5.346222 7.080626 9.273421 2.816528 36 H 4.023740 5.500203 6.754210 11.015370 2.759895 37 H 3.183341 6.417065 7.837780 10.016324 3.494640 38 H 3.848788 2.036295 4.122887 9.902822 1.933741 39 H 5.242532 3.558284 4.830419 11.547095 2.716357 40 H 7.615014 5.836858 5.197533 15.126459 4.719945 41 H 7.550285 5.199961 5.514555 13.995439 4.713506 42 H 6.481454 3.238620 2.156154 13.288365 3.897816 43 H 3.361988 7.264593 8.659050 7.723976 5.755724 44 H 7.321920 2.102271 2.148572 12.605193 4.910161 45 H 4.100925 8.244091 9.944819 5.638846 7.038071 46 H 2.461414 6.386168 8.548182 5.654356 5.009852 47 H 5.844841 9.812498 11.704620 3.497660 8.886343 48 H 4.854030 8.327361 10.559982 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503116 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466163 5.897015 4.266680 2.218653 19 C 4.455928 4.380337 2.452270 4.840896 5.842573 20 C 4.741724 4.805135 2.441124 4.652935 6.155771 21 C 4.798733 2.532046 3.406173 5.982959 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504942 6.180489 26 C 6.160056 6.688362 8.310193 6.611988 4.721834 27 C 5.227420 6.048123 7.132714 5.283740 4.132022 28 C 7.355788 7.866560 9.434952 7.672369 5.972276 29 C 6.591136 7.328041 8.411498 6.556729 5.516242 30 C 7.549566 8.156142 9.488590 7.656463 6.313080 31 C 8.920984 9.494158 10.794076 8.952618 7.719315 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893706 2.131753 3.595023 4.909760 40 H 5.172841 5.056531 3.427960 5.628001 6.493902 41 H 5.621987 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337536 7.144472 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234809 7.034329 45 H 6.337475 6.752515 8.532345 6.954550 4.842739 46 H 4.582764 5.550658 6.334039 4.472172 3.733834 47 H 8.292708 8.716211 10.397161 8.668250 6.865998 48 H 7.061324 7.840238 8.701615 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402778 4.126545 6.926039 4.114576 4.740682 22 C 6.650015 7.239910 1.376707 8.011429 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779573 1.463864 9.288005 9.147658 25 C 4.568021 4.127705 7.415053 5.157365 4.759230 26 C 9.124219 9.107221 2.503324 10.490437 10.477512 27 C 8.197249 7.624017 2.482351 9.483590 8.982126 28 C 10.336402 10.121124 3.772413 11.691798 11.500016 29 C 9.524605 8.803601 3.759365 10.793572 10.149478 30 C 10.525341 9.993541 4.270568 11.838789 11.359724 31 C 11.874448 11.218541 5.693868 13.172443 12.572954 32 H 2.772250 3.861891 4.307416 4.004165 4.836099 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952038 4.198984 4.728570 4.236824 5.201151 35 H 4.536968 3.777135 4.084894 5.553129 4.932385 36 H 3.346396 2.967732 5.334200 4.130020 3.813813 37 H 4.554490 4.598187 4.284649 5.518977 5.551424 38 H 3.973563 2.852632 4.935233 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883542 3.402294 1.083672 42 H 3.308716 4.620114 7.163356 3.951552 5.120587 43 H 7.563250 8.271766 2.221501 8.916544 9.540225 44 H 5.449387 4.657379 8.148063 5.914230 5.172651 45 H 9.207037 9.458917 2.733592 10.582815 10.810104 46 H 7.471046 6.707828 2.674929 8.705124 8.044328 47 H 11.248276 11.131467 4.647436 12.615586 12.512064 48 H 9.896468 8.927526 4.628973 11.106119 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712656 8.831183 0.000000 24 C 8.029871 2.531730 9.800536 0.000000 25 C 2.088123 7.664366 5.218824 8.242736 0.000000 26 C 8.988238 3.009684 11.079718 1.404624 9.261101 27 C 8.384834 3.777866 9.803626 1.404090 8.289869 28 C 10.114094 4.392373 12.197038 2.426413 10.192602 29 C 9.579981 4.954229 11.045192 2.426793 9.314987 30 C 10.391748 5.209732 12.190229 2.806806 10.224745 31 C 11.665638 6.608606 13.464072 4.230118 11.364239 32 H 4.769458 4.220626 4.865835 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774096 3.893347 34 H 2.649944 4.436697 5.188290 6.039499 4.135365 35 H 6.311418 4.899745 5.687798 4.867306 6.504633 36 H 5.949334 5.809662 4.297976 6.363904 6.447487 37 H 6.865244 4.714024 5.933219 5.295283 7.529929 38 H 3.739666 5.586828 5.062913 5.681609 3.225952 39 H 4.610310 7.203580 3.373268 7.386105 4.186555 40 H 4.582582 8.531011 2.162926 10.015069 5.868510 41 H 5.564424 9.384363 2.145002 9.807240 5.253216 42 H 1.081376 6.874889 4.810036 8.375844 3.149188 43 H 7.546217 1.080706 9.799427 2.937959 8.440867 44 H 3.132702 8.506021 5.764175 8.850069 1.081018 45 H 8.994351 2.702395 11.292735 2.164377 9.473756 46 H 7.867669 4.051526 8.926569 2.148257 7.689519 47 H 10.908482 5.048645 13.172174 3.409699 11.036521 48 H 10.017571 5.899585 11.226757 3.410457 9.563212 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748036 5.239931 6.896305 6.477630 7.221728 34 H 6.982066 6.636260 8.247133 7.956018 8.687541 35 H 6.245509 4.596862 7.173878 5.788062 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527864 5.374037 7.590671 6.619819 7.638295 38 H 6.928037 5.497769 7.832147 6.594415 7.693480 39 H 8.741817 7.057599 9.649844 8.147376 9.392614 40 H 11.161483 10.312808 12.409513 11.648941 12.641974 41 H 11.164151 9.507906 12.112659 10.597705 11.862419 42 H 9.277616 8.870311 10.478559 10.118854 10.871322 43 H 2.893157 4.318008 4.226085 5.310278 5.280153 44 H 9.867542 8.766354 10.700632 9.689716 10.625704 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873568 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548186 3.310839 0.000000 34 H 10.063635 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944191 2.495888 4.741207 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842161 1.770622 38 H 8.880726 4.030837 2.562618 3.493846 3.465919 39 H 10.551076 4.312861 4.500884 4.652465 3.456083 40 H 14.001036 4.537091 6.138491 4.707494 6.436128 41 H 13.012850 5.811814 6.567229 6.203826 5.484709 42 H 12.189151 4.674315 3.655760 2.544444 6.693072 43 H 6.607495 5.156876 4.585114 5.191553 5.964882 44 H 11.682642 6.870284 4.781460 5.187375 7.118571 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575372 4.870783 6.225576 3.671756 47 H 2.674581 8.946448 7.721376 9.033269 8.215058 48 H 2.673211 8.049194 7.049612 8.558214 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943085 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268496 4.182040 43 H 6.855924 5.695875 6.559565 8.254999 9.370540 44 H 7.140491 8.292068 3.747822 4.554817 6.654140 45 H 8.035053 6.819315 7.355204 9.204477 11.168081 46 H 5.409988 4.671054 4.717698 6.090844 9.582366 47 H 9.745503 8.546076 8.813003 10.685996 13.296837 48 H 7.740955 6.969434 6.783092 8.171801 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033644 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571159 9.171714 2.215138 10.153552 0.000000 46 H 8.520952 8.401663 4.799680 8.142865 4.297929 47 H 13.147459 11.232668 4.669135 11.548955 2.454288 48 H 10.575990 10.632252 6.335564 9.840477 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289728047 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2049 113. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.47D-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 -0.000000317 -0.000004127 -0.000001863 2 9 -0.000000156 -0.000003001 -0.000001907 3 9 0.000000288 0.000001928 -0.000002313 4 8 0.000000137 0.000001814 0.000000678 5 7 -0.000000221 -0.000001488 0.000002935 6 7 0.000000295 -0.000000210 -0.000001152 7 7 -0.000000211 0.000000199 0.000004353 8 7 -0.000000441 -0.000001547 0.000005055 9 7 0.000000270 0.000003312 0.000002238 10 6 0.000000015 0.000000072 -0.000000255 11 6 -0.000000025 -0.000000502 -0.000002390 12 6 -0.000000245 -0.000001816 0.000001314 13 6 0.000000126 0.000000546 -0.000000854 14 6 0.000000272 0.000001446 -0.000003753 15 6 0.000000075 -0.000001314 -0.000001852 16 6 -0.000000038 -0.000000993 -0.000001636 17 6 0.000000183 0.000002576 -0.000000606 18 6 -0.000000124 -0.000001471 -0.000000991 19 6 -0.000000015 -0.000000572 -0.000002204 20 6 0.000000308 0.000003066 -0.000000994 21 6 -0.000000342 -0.000002680 0.000003548 22 6 -0.000000191 -0.000003585 -0.000001404 23 6 0.000000224 0.000001495 -0.000001866 24 6 -0.000000085 -0.000000504 -0.000000175 25 6 -0.000000084 -0.000000041 0.000005461 26 6 -0.000000338 -0.000001723 0.000000136 27 6 0.000000091 0.000001685 0.000000225 28 6 -0.000000114 -0.000000745 0.000000992 29 6 0.000000044 0.000002665 0.000000634 30 6 0.000000102 0.000001484 0.000001057 31 6 0.000000164 0.000002492 0.000001732 32 1 -0.000000049 -0.000001738 -0.000003112 33 1 -0.000000240 -0.000001976 0.000001940 34 1 -0.000000300 -0.000003381 0.000000567 35 1 0.000000358 0.000002719 -0.000002954 36 1 0.000000340 0.000002072 -0.000004130 37 1 0.000000309 0.000001043 -0.000005219 38 1 0.000000072 0.000001885 0.000002165 39 1 0.000000310 0.000003788 0.000000097 40 1 -0.000000032 -0.000001806 -0.000002786 41 1 0.000000434 0.000004655 -0.000000782 42 1 -0.000000472 -0.000004008 0.000002679 43 1 -0.000000397 -0.000004919 -0.000001103 44 1 -0.000000191 0.000001205 0.000006727 45 1 -0.000000271 -0.000003406 -0.000000036 46 1 0.000000284 0.000002667 -0.000000210 47 1 -0.000000148 -0.000001679 0.000001139 48 1 0.000000346 0.000004418 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006727 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000039 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= 7.58D-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 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00228 0.00402 0.00559 0.00664 Eigenvalues --- 0.00907 0.01010 0.01375 0.01421 0.01525 Eigenvalues --- 0.01592 0.01808 0.01889 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02137 0.02171 Eigenvalues --- 0.02172 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02398 0.02463 0.02831 0.03750 0.03973 Eigenvalues --- 0.04880 0.05013 0.05044 0.05445 0.05628 Eigenvalues --- 0.05669 0.05887 0.06427 0.06867 0.06960 Eigenvalues --- 0.07642 0.08057 0.08436 0.09250 0.12738 Eigenvalues --- 0.14129 0.15121 0.15457 0.15923 0.15998 Eigenvalues --- 0.16002 0.16006 0.16009 0.16013 0.16019 Eigenvalues --- 0.16032 0.16063 0.16088 0.16576 0.17235 Eigenvalues --- 0.17689 0.19220 0.19335 0.20756 0.21896 Eigenvalues --- 0.22459 0.22806 0.23047 0.23661 0.23831 Eigenvalues --- 0.23944 0.24318 0.24775 0.24864 0.24964 Eigenvalues --- 0.25218 0.25470 0.25938 0.26086 0.27082 Eigenvalues --- 0.27624 0.28258 0.29525 0.30765 0.31724 Eigenvalues --- 0.31989 0.32701 0.33267 0.34128 0.34400 Eigenvalues --- 0.34482 0.34513 0.34594 0.34888 0.35332 Eigenvalues --- 0.35372 0.35388 0.35465 0.35547 0.35635 Eigenvalues --- 0.35709 0.35788 0.35870 0.36180 0.36200 Eigenvalues --- 0.36653 0.40256 0.41454 0.42006 0.42433 Eigenvalues --- 0.42933 0.43452 0.44764 0.45367 0.46103 Eigenvalues --- 0.46382 0.46758 0.46851 0.47167 0.47362 Eigenvalues --- 0.47898 0.48406 0.49100 0.49827 0.51204 Eigenvalues --- 0.52187 0.53026 0.54431 0.55357 0.59686 Eigenvalues --- 0.62048 0.63886 1.21907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-8.89263151D-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= 1.42123179D-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 3.31763 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65436 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 -0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 0.00000 0.00000 0.00000 0.00000 3.13319 D90 -0.00882 0.00000 0.00000 0.00000 0.00000 -0.00881 D91 -0.01302 0.00000 0.00000 0.00000 0.00000 -0.01302 D92 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D93 3.14125 -0.00000 0.00000 -0.00000 -0.00000 3.14125 D94 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00038 -0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D101 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-5.730013D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992725 -1.522744 4 8 0 -0.807698 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846564 9 7 0 8.794856 0.585934 -1.736203 10 6 0 -1.524002 -0.145533 -0.105398 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401097 2.371496 1.469982 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068965 3.618272 -0.171816 26 6 0 5.138436 -0.425224 1.262305 27 6 0 4.132662 -0.416414 -0.933226 28 6 0 6.369843 -0.126807 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150148 1.201206 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262876 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784983 1.870080 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189384 4.403928 -0.904512 45 1 0 5.064074 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002714 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805217 4.562994 6.340329 2.859708 1.361132 8 N 6.986944 4.558722 5.835076 4.799648 2.196660 9 N 9.349024 12.934204 15.822837 9.619666 11.442434 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432856 5.731664 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174370 6.777576 25 C 6.931790 5.059216 6.174949 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792606 27 C 4.985272 8.163092 11.110875 5.013988 7.064216 28 C 6.062490 10.025483 13.530546 7.443624 8.886501 29 C 6.297767 9.530182 12.338343 6.196637 8.252718 30 C 6.763562 10.392396 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765758 8.564217 10.371460 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638767 2.994064 5.760115 4.855168 2.130650 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884209 6.062070 6.605313 4.668572 3.130949 45 H 4.404762 8.663038 12.625249 6.916927 7.887645 46 H 4.928187 7.581409 10.212789 4.183420 6.531881 47 H 6.755624 10.860830 14.509626 8.450188 9.722267 48 H 7.127438 10.039392 12.483884 6.422478 8.675731 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152586 13.296737 0.000000 10 C 3.259823 2.981957 4.402457 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134866 11.886865 1.529506 14 C 2.976565 5.407595 6.876438 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254929 12.994705 2.566496 17 C 5.484121 3.630010 4.466134 12.256976 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602432 4.890579 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512940 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979742 14.531321 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344741 4.069097 26 C 3.742705 7.995436 9.863371 4.835587 6.807123 27 C 2.837662 6.985441 9.108502 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046238 10.219015 3.514426 7.023802 30 C 5.079201 8.971197 11.071210 2.592825 8.038239 31 C 6.469308 10.144709 12.275027 1.169513 9.364058 32 H 3.324370 4.945808 5.917141 10.938253 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309111 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016325 3.494640 38 H 3.848788 2.036294 4.122886 9.902822 1.933741 39 H 5.242534 3.558283 4.830418 11.547099 2.716357 40 H 7.615014 5.836861 5.197538 15.126459 4.719945 41 H 7.550286 5.199961 5.514555 13.995443 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605189 4.910161 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386162 8.548176 5.654356 5.009850 47 H 5.844840 9.812498 11.704620 3.497660 8.886344 48 H 4.854029 8.327355 10.559976 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805134 2.441124 4.652936 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435308 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234809 7.034328 45 H 6.337474 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550654 6.334039 4.472174 3.733834 47 H 8.292708 8.716210 10.397162 8.668250 6.865997 48 H 7.061323 7.840234 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126545 6.926038 4.114578 4.740682 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127705 7.415052 5.157368 4.759231 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149480 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172444 12.572957 32 H 2.772249 3.861890 4.307416 4.004163 4.836098 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308718 4.620114 7.163355 3.951554 5.120587 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449390 4.657380 8.148061 5.914234 5.172652 45 H 9.207036 9.458919 2.733591 10.582814 10.810105 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131469 4.647435 12.615586 12.512066 48 H 9.896468 8.927528 4.628972 11.106119 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218826 8.242734 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384830 3.777865 9.803627 1.404090 8.289865 28 C 10.114092 4.392372 12.197039 2.426413 10.192600 29 C 9.579977 4.954228 11.045193 2.426793 9.314982 30 C 10.391745 5.209731 12.190230 2.806806 10.224742 31 C 11.665635 6.608605 13.464074 4.230118 11.364236 32 H 4.769459 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504633 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586829 5.062914 5.681610 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186554 40 H 4.582585 8.531008 2.162926 10.015068 5.868513 41 H 5.564424 9.384363 2.145002 9.807242 5.253216 42 H 1.081376 6.874888 4.810037 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850067 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473757 46 H 7.867664 4.051525 8.926569 2.148256 7.689513 47 H 10.908482 5.048645 13.172174 3.409699 11.036521 48 H 10.017566 5.899584 11.226758 3.410457 9.563205 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239927 6.896304 6.477626 7.221725 34 H 6.982065 6.636258 8.247131 7.956016 8.687539 35 H 6.245509 4.596863 7.173879 5.788063 6.985824 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374039 7.590671 6.619821 7.638295 38 H 6.928038 5.497768 7.832149 6.594413 7.693480 39 H 8.741820 7.057601 9.649847 8.147378 9.392617 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164153 9.507908 12.112662 10.597708 11.862422 42 H 9.277615 8.870308 10.478557 10.118850 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280152 44 H 9.867542 8.766349 10.700631 9.689711 10.625700 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715928 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465918 39 H 10.551079 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567230 6.203825 5.484711 42 H 12.189148 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156875 4.585114 5.191552 5.964882 44 H 11.682639 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829618 5.821787 6.888202 6.745120 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946447 7.721375 9.033268 8.215058 48 H 2.673211 8.049195 7.049607 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268496 4.182043 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292068 3.747821 4.554816 6.654144 45 H 8.035052 6.819313 7.355206 9.204479 11.168079 46 H 5.409989 4.671058 4.717695 6.090845 9.582365 47 H 9.745502 8.546076 8.813005 10.685999 13.296835 48 H 7.740956 6.969436 6.783090 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571161 9.171714 2.215137 10.153553 0.000000 46 H 8.520954 8.401658 4.799680 8.142858 4.297928 47 H 13.147462 11.232667 4.669134 11.548955 2.454288 48 H 10.575993 10.632247 6.335563 9.840470 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289430976 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2403 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2324 1754. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.84D-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 -0.000004101 -0.000001877 2 9 -0.000000176 -0.000002981 -0.000001976 3 9 0.000000257 0.000001927 -0.000002324 4 8 0.000000124 0.000001815 0.000000697 5 7 -0.000000267 -0.000001534 0.000003021 6 7 0.000000230 -0.000000197 -0.000001101 7 7 -0.000000196 0.000000079 0.000004441 8 7 -0.000000414 -0.000001587 0.000005064 9 7 0.000000122 0.000003285 0.000002308 10 6 0.000000004 0.000000049 -0.000000246 11 6 -0.000000075 -0.000000497 -0.000002391 12 6 -0.000000268 -0.000001765 0.000001300 13 6 0.000000080 0.000000523 -0.000000832 14 6 0.000000284 0.000001446 -0.000003763 15 6 0.000000045 -0.000001349 -0.000001934 16 6 -0.000000032 -0.000000986 -0.000001645 17 6 0.000000255 0.000002577 -0.000000526 18 6 -0.000000250 -0.000001512 -0.000001005 19 6 0.000000068 -0.000000561 -0.000002173 20 6 0.000000281 0.000003067 -0.000001032 21 6 -0.000000220 -0.000002681 0.000003457 22 6 -0.000000156 -0.000003598 -0.000001316 23 6 0.000000203 0.000001479 -0.000001830 24 6 -0.000000062 -0.000000506 -0.000000133 25 6 -0.000000204 0.000000082 0.000005455 26 6 -0.000000256 -0.000001710 0.000000131 27 6 0.000000092 0.000001701 0.000000181 28 6 -0.000000124 -0.000000761 0.000001043 29 6 0.000000027 0.000002679 0.000000581 30 6 -0.000000032 0.000001450 0.000001155 31 6 0.000000502 0.000002560 0.000001577 32 1 -0.000000022 -0.000001742 -0.000003105 33 1 -0.000000221 -0.000001976 0.000001953 34 1 -0.000000300 -0.000003369 0.000000525 35 1 0.000000355 0.000002718 -0.000002948 36 1 0.000000341 0.000002076 -0.000004128 37 1 0.000000308 0.000001042 -0.000005217 38 1 0.000000073 0.000001898 0.000002141 39 1 0.000000327 0.000003795 0.000000087 40 1 -0.000000034 -0.000001803 -0.000002799 41 1 0.000000425 0.000004658 -0.000000801 42 1 -0.000000455 -0.000003990 0.000002623 43 1 -0.000000405 -0.000004918 -0.000001092 44 1 -0.000000189 0.000001210 0.000006727 45 1 -0.000000255 -0.000003394 -0.000000025 46 1 0.000000267 0.000002659 -0.000000236 47 1 -0.000000142 -0.000001669 0.000001114 48 1 0.000000373 0.000004416 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006727 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000036 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= 6.78D-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 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00229 0.00398 0.00560 0.00666 Eigenvalues --- 0.00908 0.01010 0.01373 0.01421 0.01525 Eigenvalues --- 0.01592 0.01808 0.01889 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02136 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02399 0.02463 0.02828 0.03748 0.03973 Eigenvalues --- 0.04883 0.05008 0.05061 0.05443 0.05628 Eigenvalues --- 0.05669 0.05888 0.06439 0.06866 0.06959 Eigenvalues --- 0.07639 0.08054 0.08439 0.09251 0.12738 Eigenvalues --- 0.14115 0.15119 0.15456 0.15935 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16014 0.16019 Eigenvalues --- 0.16036 0.16058 0.16090 0.16566 0.17236 Eigenvalues --- 0.17694 0.19223 0.19343 0.20757 0.21896 Eigenvalues --- 0.22466 0.22782 0.23051 0.23667 0.23842 Eigenvalues --- 0.23950 0.24308 0.24769 0.24850 0.24964 Eigenvalues --- 0.25219 0.25469 0.25953 0.26087 0.27103 Eigenvalues --- 0.27614 0.28265 0.29534 0.30764 0.31771 Eigenvalues --- 0.31996 0.32750 0.33300 0.34139 0.34396 Eigenvalues --- 0.34484 0.34512 0.34594 0.34888 0.35329 Eigenvalues --- 0.35373 0.35392 0.35467 0.35547 0.35638 Eigenvalues --- 0.35712 0.35789 0.35872 0.36179 0.36219 Eigenvalues --- 0.36631 0.40236 0.41453 0.41847 0.42443 Eigenvalues --- 0.43173 0.43460 0.44763 0.45373 0.46132 Eigenvalues --- 0.46448 0.46755 0.46845 0.47066 0.47361 Eigenvalues --- 0.47892 0.48426 0.49123 0.49825 0.51048 Eigenvalues --- 0.52194 0.53024 0.54457 0.55333 0.59686 Eigenvalues --- 0.62009 0.64045 1.21947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.02575797D-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= 1.42946608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000455 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 -0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 -0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 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0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.261312D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455151 2.590410 2 9 0 -3.561805 -1.048578 1.718494 3 9 0 -6.947585 -0.992725 -1.522745 4 8 0 -0.807698 0.399016 -1.193994 5 7 0 -2.257706 1.996759 0.867597 6 7 0 1.601004 -1.023007 0.195966 7 7 0 -2.031131 2.790965 -0.214336 8 7 0 -3.939234 3.410032 0.846569 9 7 0 8.794859 0.585930 -1.736203 10 6 0 -1.524003 -0.145532 -0.105398 11 6 0 -0.842105 -1.500610 0.250889 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485009 14 6 0 -0.760187 -2.410553 -0.969978 15 6 0 0.517612 -1.308601 0.858145 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894716 1.029831 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361198 -2.155511 21 6 0 -3.401099 2.371493 1.469985 22 6 0 2.418682 -1.092746 2.364820 23 6 0 -5.660264 -0.796008 -1.189382 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068967 3.618272 -0.171811 26 6 0 5.138434 -0.425216 1.262305 27 6 0 4.132664 -0.416422 -0.933227 28 6 0 6.369842 -0.126801 0.707047 29 6 0 5.359697 -0.118022 -1.501020 30 6 0 6.491489 0.029276 -0.683885 31 6 0 7.756020 0.335136 -1.261147 32 1 0 -1.480524 -1.969672 1.008031 33 1 0 -0.389166 1.150148 1.201207 34 1 0 -1.756459 0.368726 2.023414 35 1 0 -0.120668 -1.965491 -1.733658 36 1 0 -1.752437 -2.573014 -1.398523 37 1 0 -0.343007 -3.381457 -0.694087 38 1 0 -1.068247 1.334970 -1.262875 39 1 0 -2.717909 0.173094 -2.524418 40 1 0 -5.975969 -1.371751 0.871467 41 1 0 -5.105673 -0.184812 -3.169256 42 1 0 -3.784984 1.870075 2.347815 43 1 0 3.092950 -1.056321 3.208597 44 1 0 -3.189387 4.403929 -0.904506 45 1 0 5.064071 -0.541222 2.339008 46 1 0 3.254688 -0.530773 -1.559480 47 1 0 7.242891 -0.012544 1.340623 48 1 0 5.451964 0.002698 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497243 4.261833 6.304223 0.000000 5 N 4.899536 3.420347 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123458 4.945677 7 N 5.805215 4.562992 6.340328 2.859709 1.361132 8 N 6.986942 4.558718 5.835074 4.799648 2.196660 9 N 9.349025 12.934206 15.822839 9.619669 11.442439 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502996 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988453 4.114842 6.371787 2.818886 5.004362 15 C 1.755617 4.177255 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542997 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143494 4.581416 21 C 5.764909 3.432852 5.731663 4.208702 1.345601 22 C 1.710305 6.015473 10.141504 5.029914 5.801321 23 C 7.481529 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174371 6.777577 25 C 6.931787 5.059213 6.174948 4.064702 2.089932 26 C 4.687576 8.734464 12.415733 6.486082 7.792603 27 C 4.985272 8.163094 11.110876 5.013992 7.064223 28 C 6.062489 10.025484 13.530545 7.443623 8.886500 29 C 6.297767 9.530184 12.338345 6.196641 8.252725 30 C 6.763562 10.392398 13.503958 7.326326 9.100907 31 C 8.182227 11.784995 14.765759 8.564220 10.371464 32 H 2.792819 2.384304 6.103115 3.303376 4.044293 33 H 3.169198 3.894563 7.417862 2.544869 2.078338 34 H 3.161202 2.315384 6.432463 3.354516 2.058557 35 H 4.442748 4.959790 6.899098 2.520743 5.199316 36 H 4.846251 3.913249 5.431602 3.125272 5.125760 37 H 3.964938 4.650112 7.071999 3.841591 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878570 40 H 6.954767 2.578775 2.611504 5.840614 5.017205 41 H 8.320039 5.198050 2.599299 4.766037 5.400587 42 H 5.638763 2.994059 5.760113 4.855168 2.130650 43 H 2.443806 6.819548 11.099639 6.059363 6.590228 44 H 7.884207 6.062067 6.605312 4.668573 3.130950 45 H 4.404762 8.663036 12.625248 6.916923 7.887638 46 H 4.928188 7.581413 10.212792 4.183428 6.531892 47 H 6.755624 10.860829 14.509625 8.450186 9.722263 48 H 7.127438 10.039395 12.483887 6.422484 8.675741 6 7 8 9 10 6 N 0.000000 7 N 5.282721 0.000000 8 N 7.125262 2.269277 0.000000 9 N 7.620597 11.152592 13.296743 0.000000 10 C 3.259824 2.981957 4.402456 10.472510 0.000000 11 C 2.489961 4.477481 5.836219 10.058491 1.558256 12 C 3.662319 2.431732 3.608418 10.610221 1.545996 13 C 4.680625 3.329020 4.134865 11.886867 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549029 4.139646 4.254926 12.994707 2.566496 17 C 5.484121 3.630011 4.466134 12.256978 2.548595 18 C 1.378002 6.117715 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697661 14.281080 3.858724 20 C 6.819302 4.602433 4.890579 13.600101 3.841659 21 C 6.177928 2.211268 1.325443 12.736140 3.512939 22 C 2.318919 6.444850 7.937454 7.764791 4.748047 23 C 7.395724 5.194969 4.979740 14.531323 4.325136 24 C 2.452756 6.938896 8.891453 5.399631 5.567890 25 C 6.594343 1.327911 1.355664 12.344747 4.069097 26 C 3.742705 7.995433 9.863368 4.835587 6.807121 27 C 2.837662 6.985450 9.108510 4.835859 5.723335 28 C 4.879160 8.940842 10.899803 3.515418 7.935566 29 C 4.222148 8.046247 10.219024 3.514426 7.023805 30 C 5.079201 8.971201 11.071214 2.592826 8.038241 31 C 6.469308 10.144715 12.275032 1.169513 9.364060 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113501 2.718840 4.223248 9.658831 2.161911 34 H 4.068052 3.309111 3.924158 11.203223 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500204 6.754210 11.015371 2.759895 37 H 3.183341 6.417065 7.837780 10.016324 3.494641 38 H 3.848789 2.036296 4.122887 9.902826 1.933741 39 H 5.242534 3.558285 4.830420 11.547101 2.716357 40 H 7.615015 5.836859 5.197534 15.126460 4.719945 41 H 7.550286 5.199963 5.514556 13.995445 4.713506 42 H 6.481454 3.238620 2.156154 13.288366 3.897815 43 H 3.361987 7.264592 8.659047 7.723975 5.755723 44 H 7.321920 2.102271 2.148572 12.605197 4.910161 45 H 4.100924 8.244085 9.944812 5.638846 7.038069 46 H 2.461414 6.386176 8.548189 5.654356 5.009856 47 H 5.844840 9.812494 11.704616 3.497661 8.886343 48 H 4.854029 8.327368 10.559989 3.495583 7.401774 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820195 4.503116 17 C 3.562040 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652935 6.155771 21 C 4.798732 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485808 6.150566 4.791942 2.435308 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050252 5.295563 3.580072 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688359 8.310192 6.611988 4.721833 27 C 5.227420 6.048125 7.132716 5.283740 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328043 8.411501 6.556729 5.516242 30 C 7.549567 8.156142 9.488591 7.656463 6.313080 31 C 8.920985 9.494159 10.794079 8.952619 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744630 3.893706 2.131753 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717849 3.426282 5.354810 7.007439 42 H 4.941574 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337534 7.144470 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234809 7.034329 45 H 6.337475 6.752510 8.532343 6.954551 4.842738 46 H 4.582765 5.550662 6.334043 4.472171 3.733834 47 H 8.292709 8.716207 10.397160 8.668252 6.865997 48 H 7.061324 7.840241 8.701619 6.855035 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126545 6.926038 4.114576 4.740682 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568022 4.127706 7.415052 5.157366 4.759232 26 C 9.124217 9.107221 2.503324 10.490436 10.477512 27 C 8.197251 7.624021 2.482351 9.483592 8.982129 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524606 8.803605 3.759365 10.793574 10.149482 30 C 10.525342 9.993544 4.270568 11.838790 11.359727 31 C 11.874450 11.218545 5.693869 13.172445 12.572958 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700739 5.457660 5.718928 34 H 2.952038 4.198985 4.728567 4.236824 5.201152 35 H 4.536969 3.777135 4.084894 5.553131 4.932385 36 H 3.346398 2.967731 5.334200 4.130021 3.813812 37 H 4.554490 4.598187 4.284649 5.518978 5.551424 38 H 3.973563 2.852633 4.935234 5.020434 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308714 4.620113 7.163354 3.951551 5.120586 43 H 7.563248 8.271765 2.221501 8.916542 9.540224 44 H 5.449388 4.657381 8.148062 5.914232 5.172653 45 H 9.207034 9.458916 2.733592 10.582812 10.810103 46 H 7.471049 6.707833 2.674929 8.705127 8.044333 47 H 11.248274 11.131467 4.647436 12.615585 12.512064 48 H 9.896471 8.927532 4.628973 11.106122 10.232795 21 22 23 24 25 21 C 0.000000 22 C 6.831656 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664364 5.218826 8.242736 0.000000 26 C 8.988233 3.009683 11.079718 1.404624 9.261097 27 C 8.384836 3.777865 9.803629 1.404090 8.289874 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579984 4.954228 11.045195 2.426793 9.314992 30 C 10.391748 5.209731 12.190231 2.806806 10.224746 31 C 11.665639 6.608605 13.464075 4.230118 11.364242 32 H 4.769458 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774095 3.893347 34 H 2.649944 4.436694 5.188290 6.039496 4.135365 35 H 6.311418 4.899746 5.687799 4.867306 6.504633 36 H 5.949334 5.809662 4.297976 6.363904 6.447487 37 H 6.865244 4.714025 5.933219 5.295283 7.529929 38 H 3.739665 5.586828 5.062913 5.681611 3.225952 39 H 4.610310 7.203580 3.373268 7.386107 4.186556 40 H 4.582582 8.531009 2.162926 10.015068 5.868510 41 H 5.564425 9.384362 2.145002 9.807242 5.253218 42 H 1.081376 6.874886 4.810035 8.375843 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440865 44 H 3.132702 8.506019 5.764177 8.850069 1.081018 45 H 8.994344 2.702394 11.292733 2.164377 9.473749 46 H 7.867675 4.051525 8.926573 2.148256 7.689527 47 H 10.908478 5.048645 13.172173 3.409699 11.036517 48 H 10.017576 5.899584 11.226762 3.410457 9.563219 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714526 3.714981 2.451258 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748032 5.239933 6.896302 6.477631 7.221727 34 H 6.982062 6.636261 8.247129 7.956019 8.687540 35 H 6.245510 4.596862 7.173879 5.788062 6.985824 36 H 7.692668 6.285046 8.740069 7.524622 8.674384 37 H 6.527865 5.374035 7.590672 6.619817 7.638294 38 H 6.928036 5.497774 7.832148 6.594420 7.693483 39 H 8.741818 7.057604 9.649846 8.147381 9.392617 40 H 11.161480 10.312809 12.409512 11.648942 12.641974 41 H 11.164151 9.507910 12.112661 10.597710 11.862423 42 H 9.277612 8.870313 10.478555 10.118856 10.871322 43 H 2.893156 4.318007 4.226083 5.310277 5.280152 44 H 9.867539 8.766358 10.700630 9.689722 10.625706 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084486 3.873568 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410642 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158375 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548186 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715928 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929102 2.486823 4.912200 4.842161 1.770622 38 H 8.880730 4.030837 2.562618 3.493846 3.465919 39 H 10.551081 4.312860 4.500885 4.652466 3.456083 40 H 14.001037 4.537090 6.138491 4.707495 6.436129 41 H 13.012855 5.811812 6.567230 6.203827 5.484710 42 H 12.189152 4.674314 3.655761 2.544445 6.693072 43 H 6.607495 5.156875 4.585112 5.191549 5.964882 44 H 11.682646 6.870284 4.781460 5.187376 7.118571 45 H 4.579924 6.829619 5.821780 6.888196 6.745122 46 H 4.593560 5.575372 4.870787 6.225579 3.671755 47 H 2.674582 8.946448 7.721372 9.033265 8.215060 48 H 2.673211 8.049194 7.049615 8.558215 5.969612 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121039 4.650280 2.379670 0.000000 40 H 4.943087 6.182244 5.997290 4.953134 0.000000 41 H 4.481428 6.247239 4.716443 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268496 4.182039 43 H 6.855924 5.695876 6.559566 8.254999 9.370537 44 H 7.140491 8.292068 3.747822 4.554819 6.654141 45 H 8.035055 6.819318 7.355202 9.204476 11.168077 46 H 5.409987 4.671050 4.717706 6.090850 9.582368 47 H 9.745504 8.546078 8.813003 10.685997 13.296835 48 H 7.740954 6.969431 6.783099 8.171808 12.015266 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423721 7.524009 0.000000 44 H 5.464228 4.165662 9.284380 0.000000 45 H 11.571159 9.171707 2.215137 10.153545 0.000000 46 H 8.520957 8.401667 4.799680 8.142873 4.297928 47 H 13.147461 11.232663 4.669134 11.548951 2.454288 48 H 10.575997 10.632256 6.335563 9.840486 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935646 0.0605516 0.0594128 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 3101.8289313199 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2244. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2244. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2813 2606. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 -0.000000237 -0.000004073 -0.000002193 2 9 -0.000000157 -0.000003002 -0.000001940 3 9 0.000000257 0.000001924 -0.000002320 4 8 0.000000123 0.000001803 0.000000709 5 7 -0.000000183 -0.000001549 0.000002996 6 7 -0.000000214 -0.000000300 -0.000001266 7 7 -0.000000200 0.000000303 0.000004221 8 7 -0.000000320 -0.000001626 0.000005026 9 7 0.000000258 0.000003312 0.000002245 10 6 0.000000050 -0.000000010 -0.000000252 11 6 0.000000162 -0.000000471 -0.000002233 12 6 -0.000000149 -0.000001949 0.000001305 13 6 0.000000099 0.000000578 -0.000000869 14 6 0.000000284 0.000001473 -0.000003724 15 6 -0.000000183 -0.000001363 -0.000001821 16 6 0.000000008 -0.000000975 -0.000001635 17 6 0.000000201 0.000002571 -0.000000562 18 6 0.000000049 -0.000001455 -0.000000816 19 6 -0.000000004 -0.000000579 -0.000002170 20 6 0.000000316 0.000003071 -0.000001010 21 6 -0.000000517 -0.000002537 0.000003563 22 6 -0.000000303 -0.000003649 -0.000001099 23 6 0.000000214 0.000001501 -0.000001893 24 6 0.000000050 -0.000000469 -0.000000267 25 6 -0.000000161 -0.000000046 0.000005536 26 6 -0.000000074 -0.000001676 0.000000190 27 6 0.000000234 0.000001737 0.000000007 28 6 -0.000000066 -0.000000713 0.000000662 29 6 0.000000340 0.000002714 0.000000812 30 6 0.000000188 0.000001507 0.000001003 31 6 -0.000000267 0.000002384 0.000001933 32 1 0.000000004 -0.000001713 -0.000003172 33 1 -0.000000276 -0.000001942 0.000001947 34 1 -0.000000316 -0.000003345 0.000000531 35 1 0.000000343 0.000002698 -0.000002958 36 1 0.000000350 0.000002067 -0.000004141 37 1 0.000000298 0.000001054 -0.000005239 38 1 0.000000071 0.000001907 0.000002159 39 1 0.000000308 0.000003785 0.000000100 40 1 -0.000000039 -0.000001808 -0.000002785 41 1 0.000000428 0.000004655 -0.000000786 42 1 -0.000000453 -0.000004007 0.000002662 43 1 -0.000000329 -0.000004909 -0.000001063 44 1 -0.000000175 0.000001171 0.000006751 45 1 -0.000000298 -0.000003416 0.000000022 46 1 0.000000203 0.000002653 -0.000000241 47 1 -0.000000226 -0.000001690 0.000001117 48 1 0.000000313 0.000004402 0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006751 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000042 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= 1.40D-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 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00403 0.00559 0.00666 Eigenvalues --- 0.00906 0.01010 0.01375 0.01421 0.01525 Eigenvalues --- 0.01592 0.01808 0.01890 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02398 0.02463 0.02834 0.03743 0.03973 Eigenvalues --- 0.04880 0.05012 0.05052 0.05448 0.05628 Eigenvalues --- 0.05669 0.05890 0.06449 0.06869 0.06964 Eigenvalues --- 0.07646 0.08064 0.08436 0.09253 0.12740 Eigenvalues --- 0.14120 0.15125 0.15459 0.15933 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16022 Eigenvalues --- 0.16031 0.16060 0.16088 0.16575 0.17237 Eigenvalues --- 0.17692 0.19222 0.19344 0.20746 0.21893 Eigenvalues --- 0.22456 0.22778 0.23050 0.23670 0.23824 Eigenvalues --- 0.23949 0.24303 0.24798 0.24869 0.24964 Eigenvalues --- 0.25218 0.25466 0.25947 0.26093 0.27113 Eigenvalues --- 0.27631 0.28262 0.29546 0.30781 0.31777 Eigenvalues --- 0.31993 0.32737 0.33247 0.34151 0.34397 Eigenvalues --- 0.34482 0.34510 0.34596 0.34888 0.35335 Eigenvalues --- 0.35374 0.35390 0.35458 0.35547 0.35639 Eigenvalues --- 0.35720 0.35795 0.35877 0.36185 0.36209 Eigenvalues --- 0.36614 0.40321 0.41449 0.42043 0.42412 Eigenvalues --- 0.42858 0.43460 0.44744 0.45379 0.46145 Eigenvalues --- 0.46452 0.46761 0.46848 0.47243 0.47350 Eigenvalues --- 0.47921 0.48439 0.49089 0.49780 0.51064 Eigenvalues --- 0.52179 0.53030 0.54402 0.55373 0.59740 Eigenvalues --- 0.62066 0.63874 1.21879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.05578918D-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= 1.42532008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.072653D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522745 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214340 8 7 0 -3.939231 3.410035 0.846564 9 7 0 8.794856 0.585935 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939356 -0.824891 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171816 26 6 0 5.138436 -0.425224 1.262304 27 6 0 4.132662 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359694 -0.118012 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335140 -1.261147 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389166 1.150147 1.201207 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371752 0.871468 41 1 0 -5.105674 -0.184811 -3.169255 42 1 0 -3.784983 1.870081 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403928 -0.904513 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945676 7 N 5.805217 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558724 5.835075 4.799648 2.196660 9 N 9.349024 12.934204 15.822837 9.619665 11.442434 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432857 5.731663 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801323 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931790 5.059217 6.174949 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486083 7.792606 27 C 4.985272 8.163092 11.110874 5.013987 7.064216 28 C 6.062490 10.025484 13.530546 7.443623 8.886501 29 C 6.297767 9.530182 12.338343 6.196636 8.252718 30 C 6.763562 10.392396 13.503957 7.326324 9.100904 31 C 8.182227 11.784993 14.765757 8.564217 10.371459 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994066 5.760115 4.855169 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590231 44 H 7.884209 6.062071 6.605312 4.668572 3.130949 45 H 4.404762 8.663039 12.625250 6.916927 7.887646 46 H 4.928188 7.581409 10.212789 4.183420 6.531881 47 H 6.755625 10.860831 14.509627 8.450188 9.722267 48 H 7.127438 10.039392 12.483884 6.422477 8.675731 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296736 0.000000 10 C 3.259823 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407594 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254929 12.994705 2.566496 17 C 5.484120 3.630009 4.466133 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512940 22 C 2.318919 6.444851 7.937457 7.764790 4.748048 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742706 7.995436 9.863371 4.835587 6.807123 27 C 2.837662 6.985440 9.108502 4.835859 5.723331 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046238 10.219014 3.514426 7.023802 30 C 5.079201 8.971197 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275026 1.169513 9.364058 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752432 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016325 3.494640 38 H 3.848787 2.036294 4.122886 9.902821 1.933741 39 H 5.242534 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836861 5.197538 15.126458 4.719945 41 H 7.550286 5.199960 5.514554 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244093 9.944820 5.638846 7.038072 46 H 2.461414 6.386161 8.548176 5.654356 5.009850 47 H 5.844840 9.812498 11.704620 3.497660 8.886344 48 H 4.854029 8.327354 10.559975 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160056 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048121 7.132713 5.283742 4.132021 28 C 7.355788 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328039 8.411497 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234808 7.034328 45 H 6.337475 6.752517 8.532346 6.954549 4.842739 46 H 4.582765 5.550654 6.334038 4.472174 3.733834 47 H 8.292709 8.716211 10.397162 8.668250 6.865998 48 H 7.061324 7.840234 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568024 4.127704 7.415051 5.157368 4.759230 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803602 3.759365 10.793571 10.149480 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198983 4.728569 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620113 7.163355 3.951555 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540226 44 H 5.449390 4.657379 8.148061 5.914234 5.172651 45 H 9.207036 9.458919 2.733592 10.582815 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248276 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927527 4.628973 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218826 8.242733 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384830 3.777865 9.803627 1.404090 8.289864 28 C 10.114093 4.392372 12.197038 2.426413 10.192600 29 C 9.579977 4.954228 11.045192 2.426793 9.314981 30 C 10.391745 5.209731 12.190230 2.806806 10.224741 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769460 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436698 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586828 5.062914 5.681609 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186553 40 H 4.582586 8.531009 2.162926 10.015068 5.868514 41 H 5.564423 9.384364 2.145002 9.807242 5.253215 42 H 1.081376 6.874889 4.810037 8.375843 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764177 8.850066 1.081018 45 H 8.994352 2.702394 11.292736 2.164377 9.473757 46 H 7.867664 4.051525 8.926569 2.148256 7.689512 47 H 10.908482 5.048645 13.172174 3.409699 11.036520 48 H 10.017565 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239928 6.896304 6.477626 7.221725 34 H 6.982066 6.636258 8.247132 7.956016 8.687540 35 H 6.245509 4.596863 7.173879 5.788063 6.985824 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374039 7.590671 6.619821 7.638296 38 H 6.928038 5.497767 7.832148 6.594412 7.693479 39 H 8.741819 7.057601 9.649847 8.147377 9.392616 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597707 11.862422 42 H 9.277616 8.870308 10.478558 10.118850 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766348 10.700630 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436128 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189148 4.674317 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585114 5.191553 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821787 6.888203 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946448 7.721376 9.033270 8.215058 48 H 2.673211 8.049195 7.049607 8.558211 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268495 4.182044 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140490 8.292067 3.747821 4.554815 6.654145 45 H 8.035053 6.819313 7.355206 9.204479 11.168079 46 H 5.409990 4.671058 4.717694 6.090844 9.582365 47 H 9.745502 8.546076 8.813004 10.685999 13.296836 48 H 7.740956 6.969437 6.783089 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571161 9.171715 2.215137 10.153553 0.000000 46 H 8.520953 8.401659 4.799680 8.142857 4.297929 47 H 13.147462 11.232667 4.669134 11.548954 2.454288 48 H 10.575992 10.632247 6.335563 9.840468 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289333796 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3419 3125. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2568 210. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000244 -0.000004067 -0.000002182 2 9 -0.000000169 -0.000002993 -0.000001912 3 9 0.000000271 0.000001929 -0.000002316 4 8 0.000000089 0.000001807 0.000000715 5 7 -0.000000128 -0.000001569 0.000002962 6 7 -0.000000232 -0.000000259 -0.000001325 7 7 -0.000000268 0.000000244 0.000004337 8 7 -0.000000333 -0.000001583 0.000004986 9 7 0.000000135 0.000003290 0.000002301 10 6 0.000000045 0.000000011 -0.000000249 11 6 0.000000203 -0.000000459 -0.000002221 12 6 -0.000000152 -0.000001930 0.000001317 13 6 0.000000105 0.000000563 -0.000000882 14 6 0.000000277 0.000001457 -0.000003731 15 6 -0.000000090 -0.000001383 -0.000001760 16 6 -0.000000012 -0.000000972 -0.000001681 17 6 0.000000209 0.000002574 -0.000000548 18 6 0.000000043 -0.000001496 -0.000000769 19 6 -0.000000001 -0.000000576 -0.000002168 20 6 0.000000319 0.000003068 -0.000001005 21 6 -0.000000459 -0.000002545 0.000003535 22 6 -0.000000343 -0.000003640 -0.000001120 23 6 0.000000204 0.000001490 -0.000001876 24 6 -0.000000022 -0.000000481 -0.000000274 25 6 -0.000000176 -0.000000018 0.000005531 26 6 -0.000000035 -0.000001688 0.000000267 27 6 0.000000157 0.000001743 -0.000000054 28 6 -0.000000084 -0.000000723 0.000000668 29 6 0.000000311 0.000002723 0.000000800 30 6 0.000000097 0.000001483 0.000001085 31 6 0.000000090 0.000002457 0.000001770 32 1 -0.000000005 -0.000001713 -0.000003178 33 1 -0.000000267 -0.000001951 0.000001954 34 1 -0.000000315 -0.000003334 0.000000518 35 1 0.000000342 0.000002698 -0.000002955 36 1 0.000000343 0.000002063 -0.000004144 37 1 0.000000299 0.000001048 -0.000005242 38 1 0.000000069 0.000001903 0.000002142 39 1 0.000000318 0.000003792 0.000000097 40 1 -0.000000035 -0.000001806 -0.000002789 41 1 0.000000426 0.000004656 -0.000000791 42 1 -0.000000453 -0.000004038 0.000002665 43 1 -0.000000336 -0.000004908 -0.000001070 44 1 -0.000000182 0.000001187 0.000006743 45 1 -0.000000311 -0.000003408 0.000000022 46 1 0.000000201 0.000002641 -0.000000227 47 1 -0.000000216 -0.000001685 0.000001137 48 1 0.000000311 0.000004397 0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000030 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= 1.48D-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 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00402 0.00557 0.00663 Eigenvalues --- 0.00906 0.01010 0.01374 0.01421 0.01525 Eigenvalues --- 0.01592 0.01808 0.01890 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02136 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02332 Eigenvalues --- 0.02399 0.02463 0.02831 0.03740 0.03975 Eigenvalues --- 0.04877 0.05016 0.05069 0.05448 0.05628 Eigenvalues --- 0.05669 0.05890 0.06459 0.06868 0.06964 Eigenvalues --- 0.07655 0.08076 0.08431 0.09252 0.12737 Eigenvalues --- 0.14136 0.15112 0.15458 0.15926 0.15999 Eigenvalues --- 0.16002 0.16006 0.16009 0.16013 0.16020 Eigenvalues --- 0.16034 0.16065 0.16088 0.16572 0.17238 Eigenvalues --- 0.17710 0.19226 0.19348 0.20732 0.21891 Eigenvalues --- 0.22449 0.22802 0.23056 0.23672 0.23816 Eigenvalues --- 0.23952 0.24308 0.24799 0.24904 0.24965 Eigenvalues --- 0.25218 0.25466 0.25932 0.26098 0.27092 Eigenvalues --- 0.27653 0.28265 0.29544 0.30781 0.31753 Eigenvalues --- 0.32046 0.32687 0.33241 0.34168 0.34403 Eigenvalues --- 0.34481 0.34510 0.34599 0.34890 0.35334 Eigenvalues --- 0.35373 0.35389 0.35449 0.35548 0.35633 Eigenvalues --- 0.35712 0.35801 0.35867 0.36195 0.36198 Eigenvalues --- 0.36624 0.40348 0.41466 0.42080 0.42374 Eigenvalues --- 0.42863 0.43464 0.44713 0.45385 0.46132 Eigenvalues --- 0.46426 0.46761 0.46856 0.47336 0.47395 Eigenvalues --- 0.47924 0.48424 0.49042 0.49767 0.51068 Eigenvalues --- 0.52158 0.53035 0.54396 0.55387 0.59769 Eigenvalues --- 0.62229 0.63928 1.21926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.99499130D-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= 1.42104099D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000196 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31763 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 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-0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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 0.000002 0.000004 YES Predicted change in Energy=-4.027574D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455152 2.590413 2 9 0 -3.561807 -1.048579 1.718494 3 9 0 -6.947583 -0.992723 -1.522749 4 8 0 -0.807696 0.399014 -1.193992 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601003 -1.023008 0.195969 7 7 0 -2.031129 2.790964 -0.214338 8 7 0 -3.939233 3.410033 0.846564 9 7 0 8.794854 0.585935 -1.736207 10 6 0 -1.524002 -0.145534 -0.105396 11 6 0 -0.842105 -1.500611 0.250893 12 6 0 -1.428955 0.829412 1.090661 13 6 0 -2.985892 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969974 15 6 0 0.517612 -1.308602 0.858148 16 6 0 -3.939356 -0.824890 0.434459 17 6 0 -3.439154 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029833 19 6 0 -5.271810 -1.035795 0.120701 20 6 0 -4.765739 -0.361197 -2.155512 21 6 0 -3.401099 2.371495 1.469982 22 6 0 2.418683 -1.092747 2.364822 23 6 0 -5.660263 -0.796007 -1.189384 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618271 -0.171815 26 6 0 5.138436 -0.425223 1.262304 27 6 0 4.132661 -0.416415 -0.933226 28 6 0 6.369843 -0.126806 0.707045 29 6 0 5.359693 -0.118013 -1.501020 30 6 0 6.491487 0.029279 -0.683887 31 6 0 7.756017 0.335140 -1.261149 32 1 0 -1.480524 -1.969672 1.008035 33 1 0 -0.389167 1.150147 1.201210 34 1 0 -1.756462 0.368726 2.023415 35 1 0 -0.120668 -1.965495 -1.733654 36 1 0 -1.752438 -2.573016 -1.398518 37 1 0 -0.343008 -3.381459 -0.694081 38 1 0 -1.068245 1.334968 -1.262873 39 1 0 -2.717906 0.173093 -2.524417 40 1 0 -5.975970 -1.371750 0.871464 41 1 0 -5.105670 -0.184811 -3.169258 42 1 0 -3.784985 1.870078 2.347813 43 1 0 3.092952 -1.056322 3.208599 44 1 0 -3.189383 4.403928 -0.904511 45 1 0 5.064076 -0.541235 2.339006 46 1 0 3.254684 -0.530761 -1.559478 47 1 0 7.242893 -0.012554 1.340618 48 1 0 5.451958 0.002713 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430039 0.000000 3 F 8.750854 4.687457 0.000000 4 O 4.497242 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719704 3.123455 4.945676 7 N 5.805217 4.562994 6.340327 2.859709 1.361132 8 N 6.986945 4.558721 5.835073 4.799649 2.196661 9 N 9.349024 12.934206 15.822833 9.619663 11.442434 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371787 2.818887 5.004362 15 C 1.755617 4.177256 7.842040 2.980549 4.316004 16 C 5.210844 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292047 9.970899 4.342446 5.733425 19 C 6.533631 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432855 5.731662 4.208702 1.345602 22 C 1.710305 6.015476 10.141506 5.029913 5.801323 23 C 7.481532 3.594867 1.344255 4.997549 4.858817 24 C 3.975477 7.679930 11.131443 5.174368 6.777577 25 C 6.931790 5.059215 6.174947 4.064702 2.089932 26 C 4.687577 8.734467 12.415734 6.486081 7.792606 27 C 4.985272 8.163093 11.110872 5.013986 7.064217 28 C 6.062490 10.025486 13.530544 7.443621 8.886502 29 C 6.297767 9.530183 12.338340 6.196634 8.252719 30 C 6.763562 10.392398 13.503955 7.326322 9.100905 31 C 8.182227 11.784994 14.765754 8.564214 10.371460 32 H 2.792819 2.384303 6.103117 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161207 2.315384 6.432462 3.354517 2.058557 35 H 4.442747 4.959788 6.899097 2.520743 5.199316 36 H 4.846250 3.913245 5.431602 3.125273 5.125759 37 H 3.964937 4.650109 7.071999 3.841591 5.918626 38 H 5.097474 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878568 40 H 6.954770 2.578775 2.611504 5.840614 5.017206 41 H 8.320041 5.198050 2.599299 4.766036 5.400585 42 H 5.638768 2.994063 5.760113 4.855168 2.130651 43 H 2.443806 6.819552 11.099642 6.059362 6.590231 44 H 7.884209 6.062069 6.605310 4.668572 3.130949 45 H 4.404763 8.663041 12.625250 6.916925 7.887646 46 H 4.928187 7.581410 10.212786 4.183419 6.531882 47 H 6.755625 10.860833 14.509625 8.450185 9.722268 48 H 7.127438 10.039393 12.483880 6.422476 8.675732 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152585 13.296737 0.000000 10 C 3.259822 2.981957 4.402457 10.472506 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662319 2.431733 3.608419 10.610218 1.545996 13 C 4.680623 3.329020 4.134865 11.886863 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539553 16 C 5.549028 4.139646 4.254927 12.994704 2.566496 17 C 5.484119 3.630009 4.466133 12.256971 2.548595 18 C 1.378003 6.117715 7.906860 6.863372 4.428594 19 C 6.873237 5.025768 4.697662 14.281077 3.858724 20 C 6.819301 4.602430 4.890578 13.600094 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512940 22 C 2.318919 6.444851 7.937457 7.764791 4.748047 23 C 7.395723 5.194968 4.979740 14.531317 4.325136 24 C 2.452756 6.938894 8.891453 5.399630 5.567889 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742706 7.995436 9.863372 4.835586 6.807122 27 C 2.837662 6.985441 9.108503 4.835859 5.723331 28 C 4.879161 8.940842 10.899805 3.515417 7.935566 29 C 4.222148 8.046238 10.219016 3.514426 7.023801 30 C 5.079201 8.971197 11.071210 2.592825 8.038238 31 C 6.469308 10.144708 12.275027 1.169513 9.364057 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015370 2.759895 37 H 3.183342 6.417065 7.837780 10.016325 3.494640 38 H 3.848786 2.036295 4.122886 9.902819 1.933741 39 H 5.242531 3.558283 4.830418 11.547093 2.716357 40 H 7.615014 5.836860 5.197535 15.126458 4.719945 41 H 7.550284 5.199960 5.514554 13.995437 4.713506 42 H 6.481455 3.238620 2.156154 13.288363 3.897816 43 H 3.361987 7.264594 8.659051 7.723976 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100925 8.244092 9.944821 5.638846 7.038071 46 H 2.461414 6.386163 8.548177 5.654355 5.009849 47 H 5.844841 9.812497 11.704620 3.497660 8.886343 48 H 4.854030 8.327355 10.559976 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820193 4.503116 17 C 3.562041 3.647515 1.396629 3.591497 4.895508 18 C 3.667899 4.466163 5.897015 4.266680 2.218653 19 C 4.455928 4.380337 2.452271 4.840896 5.842573 20 C 4.741725 4.805134 2.441124 4.652935 6.155771 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485811 6.150567 4.791941 2.435309 23 C 5.077944 5.073910 2.795700 5.163878 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160056 6.688363 8.310192 6.611987 4.721834 27 C 5.227420 6.048122 7.132712 5.283741 4.132021 28 C 7.355787 7.866560 9.434952 7.672369 5.972276 29 C 6.591136 7.328040 8.411496 6.556730 5.516242 30 C 7.549566 8.156141 9.488588 7.656463 6.313080 31 C 8.920984 9.494157 10.794075 8.952618 7.719314 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501603 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909760 40 H 5.172841 5.056531 3.427960 5.628001 6.493903 41 H 5.621988 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866060 3.708971 6.203300 5.552968 43 H 4.942680 5.337536 7.144472 5.843039 3.495803 44 H 6.458193 4.456118 4.813261 7.234809 7.034328 45 H 6.337475 6.752517 8.532346 6.954549 4.842739 46 H 4.582764 5.550656 6.334037 4.472174 3.733834 47 H 8.292708 8.716211 10.397161 8.668250 6.865998 48 H 7.061323 7.840235 8.701613 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785523 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402779 4.126545 6.926040 4.114577 4.740681 22 C 6.650015 7.239910 1.376707 8.011429 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779572 1.463864 9.288005 9.147657 25 C 4.568023 4.127704 7.415052 5.157366 4.759229 26 C 9.124219 9.107220 2.503324 10.490438 10.477511 27 C 8.197248 7.624016 2.482351 9.483590 8.982124 28 C 10.336402 10.121123 3.772413 11.691798 11.500015 29 C 9.524603 8.803599 3.759365 10.793570 10.149476 30 C 10.525341 9.993539 4.270568 11.838788 11.359722 31 C 11.874447 11.218539 5.693868 13.172443 12.572952 32 H 2.772250 3.861892 4.307416 4.004165 4.836100 33 H 4.134310 4.466916 3.700740 5.457659 5.718927 34 H 2.952038 4.198984 4.728571 4.236823 5.201151 35 H 4.536967 3.777134 4.084894 5.553129 4.932384 36 H 3.346395 2.967732 5.334200 4.130019 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852632 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559289 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883542 3.402294 1.083672 42 H 3.308717 4.620113 7.163357 3.951553 5.120586 43 H 7.563251 8.271766 2.221501 8.916545 9.540226 44 H 5.449388 4.657379 8.148061 5.914232 5.172651 45 H 9.207038 9.458917 2.733592 10.582816 10.810104 46 H 7.471044 6.707826 2.674929 8.705122 8.044326 47 H 11.248276 11.131466 4.647436 12.615586 12.512063 48 H 9.896466 8.927523 4.628973 11.106117 10.232787 21 22 23 24 25 21 C 0.000000 22 C 6.831660 0.000000 23 C 4.712656 8.831183 0.000000 24 C 8.029871 2.531730 9.800536 0.000000 25 C 2.088124 7.664366 5.218825 8.242734 0.000000 26 C 8.988238 3.009684 11.079718 1.404624 9.261100 27 C 8.384831 3.777866 9.803625 1.404090 8.289865 28 C 10.114094 4.392373 12.197037 2.426413 10.192600 29 C 9.579978 4.954229 11.045190 2.426793 9.314982 30 C 10.391746 5.209732 12.190228 2.806806 10.224741 31 C 11.665636 6.608605 13.464071 4.230118 11.364235 32 H 4.769459 4.220626 4.865836 5.680618 5.927926 33 H 3.261237 3.777379 6.106301 4.774096 3.893347 34 H 2.649944 4.436699 5.188289 6.039500 4.135365 35 H 6.311418 4.899745 5.687797 4.867306 6.504633 36 H 5.949333 5.809662 4.297976 6.363904 6.447487 37 H 6.865244 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586827 5.062913 5.681608 3.225952 39 H 4.610309 7.203579 3.373268 7.386104 4.186554 40 H 4.582584 8.531012 2.162926 10.015069 5.868511 41 H 5.564423 9.384363 2.145002 9.807239 5.253215 42 H 1.081376 6.874891 4.810035 8.375844 3.149188 43 H 7.546219 1.080706 9.799428 2.937959 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994353 2.702394 11.292736 2.164377 9.473757 46 H 7.867666 4.051526 8.926567 2.148256 7.689513 47 H 10.908483 5.048645 13.172173 3.409699 11.036520 48 H 10.017567 5.899584 11.226755 3.410457 9.563205 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748036 5.239930 6.896305 6.477628 7.221727 34 H 6.982068 6.636260 8.247134 7.956018 8.687542 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374039 7.590671 6.619821 7.638296 38 H 6.928036 5.497766 7.832146 6.594411 7.693478 39 H 8.741816 7.057597 9.649843 8.147373 9.392612 40 H 11.161483 10.312808 12.409514 11.648940 12.641974 41 H 11.164150 9.507904 12.112658 10.597703 11.862417 42 H 9.277618 8.870310 10.478559 10.118852 10.871322 43 H 2.893157 4.318008 4.226084 5.310278 5.280153 44 H 9.867541 8.766348 10.700629 9.689710 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310838 0.000000 34 H 10.063635 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288677 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773152 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880724 4.030837 2.562618 3.493846 3.465919 39 H 10.551074 4.312862 4.500884 4.652465 3.456083 40 H 14.001035 4.537091 6.138491 4.707494 6.436127 41 H 13.012848 5.811814 6.567229 6.203825 5.484709 42 H 12.189150 4.674316 3.655760 2.544445 6.693072 43 H 6.607495 5.156876 4.585114 5.191555 5.964882 44 H 11.682637 6.870284 4.781460 5.187375 7.118570 45 H 4.579924 6.829619 5.821787 6.888205 6.745121 46 H 4.593559 5.575373 4.870780 6.225575 3.671757 47 H 2.674581 8.946448 7.721376 9.033271 8.215058 48 H 2.673211 8.049195 7.049609 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650281 2.379669 0.000000 40 H 4.943084 6.182243 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156893 6.977032 4.550173 5.268495 4.182042 43 H 6.855923 5.695875 6.559565 8.254999 9.370541 44 H 7.140490 8.292068 3.747821 4.554816 6.654142 45 H 8.035053 6.819314 7.355204 9.204477 11.168082 46 H 5.409989 4.671057 4.717693 6.090841 9.582365 47 H 9.745502 8.546076 8.813002 10.685995 13.296837 48 H 7.740955 6.969436 6.783088 8.171798 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524015 0.000000 44 H 5.464225 4.165662 9.284381 0.000000 45 H 11.571159 9.171717 2.215138 10.153552 0.000000 46 H 8.520949 8.401660 4.799680 8.142858 4.297929 47 H 13.147458 11.232669 4.669134 11.548953 2.454288 48 H 10.575987 10.632249 6.335564 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605516 0.0594128 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 3101.8289764024 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3437 3284. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2905 1148. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.33D-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 -0.000000271 -0.000004117 -0.000001889 2 9 -0.000000167 -0.000002991 -0.000001958 3 9 0.000000261 0.000001925 -0.000002325 4 8 0.000000145 0.000001814 0.000000689 5 7 -0.000000299 -0.000001558 0.000003061 6 7 0.000000265 -0.000000214 -0.000001218 7 7 -0.000000141 0.000000176 0.000004335 8 7 -0.000000332 -0.000001672 0.000005082 9 7 0.000000221 0.000003301 0.000002262 10 6 -0.000000018 0.000000067 -0.000000265 11 6 -0.000000024 -0.000000498 -0.000002389 12 6 -0.000000241 -0.000001846 0.000001297 13 6 0.000000071 0.000000527 -0.000000795 14 6 0.000000264 0.000001447 -0.000003756 15 6 0.000000048 -0.000001324 -0.000001809 16 6 -0.000000025 -0.000000978 -0.000001677 17 6 0.000000232 0.000002575 -0.000000557 18 6 -0.000000129 -0.000001480 -0.000000909 19 6 0.000000050 -0.000000567 -0.000002170 20 6 0.000000306 0.000003075 -0.000001031 21 6 -0.000000358 -0.000002583 0.000003483 22 6 -0.000000226 -0.000003592 -0.000001372 23 6 0.000000196 0.000001478 -0.000001819 24 6 -0.000000090 -0.000000502 -0.000000175 25 6 -0.000000224 0.000000054 0.000005475 26 6 -0.000000271 -0.000001714 0.000000162 27 6 0.000000092 0.000001692 0.000000170 28 6 -0.000000114 -0.000000745 0.000000966 29 6 0.000000077 0.000002674 0.000000637 30 6 0.000000076 0.000001476 0.000001089 31 6 0.000000233 0.000002507 0.000001700 32 1 -0.000000043 -0.000001734 -0.000003120 33 1 -0.000000222 -0.000001963 0.000001944 34 1 -0.000000302 -0.000003363 0.000000539 35 1 0.000000357 0.000002718 -0.000002955 36 1 0.000000345 0.000002071 -0.000004128 37 1 0.000000312 0.000001040 -0.000005218 38 1 0.000000073 0.000001896 0.000002162 39 1 0.000000317 0.000003790 0.000000086 40 1 -0.000000030 -0.000001803 -0.000002794 41 1 0.000000423 0.000004657 -0.000000802 42 1 -0.000000431 -0.000003989 0.000002619 43 1 -0.000000403 -0.000004920 -0.000001112 44 1 -0.000000181 0.000001198 0.000006725 45 1 -0.000000275 -0.000003406 -0.000000031 46 1 0.000000267 0.000002662 -0.000000217 47 1 -0.000000159 -0.000001680 0.000001131 48 1 0.000000347 0.000004416 0.000000883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006725 RMS 0.000002001 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 0.000000030 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= 4.61D-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 0 0 0 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00403 0.00559 0.00665 Eigenvalues --- 0.00906 0.01010 0.01375 0.01421 0.01526 Eigenvalues --- 0.01592 0.01808 0.01890 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02332 Eigenvalues --- 0.02399 0.02463 0.02832 0.03754 0.03974 Eigenvalues --- 0.04884 0.05015 0.05055 0.05448 0.05628 Eigenvalues --- 0.05669 0.05890 0.06473 0.06866 0.06962 Eigenvalues --- 0.07657 0.08071 0.08437 0.09251 0.12735 Eigenvalues --- 0.14130 0.15119 0.15459 0.15927 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16013 0.16022 Eigenvalues --- 0.16031 0.16061 0.16089 0.16579 0.17236 Eigenvalues --- 0.17708 0.19228 0.19353 0.20755 0.21896 Eigenvalues --- 0.22458 0.22806 0.23056 0.23677 0.23825 Eigenvalues --- 0.23958 0.24322 0.24782 0.24891 0.24965 Eigenvalues --- 0.25223 0.25468 0.25937 0.26098 0.27100 Eigenvalues --- 0.27645 0.28263 0.29544 0.30782 0.31755 Eigenvalues --- 0.32018 0.32690 0.33281 0.34179 0.34403 Eigenvalues --- 0.34482 0.34512 0.34598 0.34891 0.35332 Eigenvalues --- 0.35373 0.35390 0.35457 0.35547 0.35631 Eigenvalues --- 0.35708 0.35804 0.35860 0.36180 0.36209 Eigenvalues --- 0.36665 0.40365 0.41451 0.41991 0.42419 Eigenvalues --- 0.43022 0.43471 0.44730 0.45386 0.46121 Eigenvalues --- 0.46455 0.46760 0.46868 0.47295 0.47363 Eigenvalues --- 0.47905 0.48418 0.49064 0.49836 0.51013 Eigenvalues --- 0.52167 0.53032 0.54404 0.55380 0.59756 Eigenvalues --- 0.62099 0.63886 1.21888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.61123610D-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= 1.42140085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000227 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 3.31763 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 -0.00000 -0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 -0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 -0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 -0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 -0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 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0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-3.843427D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048579 1.718495 3 9 0 -6.947585 -0.992724 -1.522744 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794856 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361197 -2.155510 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171816 26 6 0 5.138436 -0.425223 1.262305 27 6 0 4.132662 -0.416414 -0.933226 28 6 0 6.369843 -0.126806 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733657 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262876 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169255 42 1 0 -3.784982 1.870080 2.347813 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189383 4.403928 -0.904513 45 1 0 5.064074 -0.541236 2.339007 46 1 0 3.254684 -0.530760 -1.559478 47 1 0 7.242893 -0.012555 1.340621 48 1 0 5.451959 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562994 6.340328 2.859708 1.361132 8 N 6.986945 4.558722 5.835074 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432856 5.731663 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163092 11.110874 5.013987 7.064215 28 C 6.062490 10.025483 13.530546 7.443623 8.886500 29 C 6.297767 9.530181 12.338343 6.196636 8.252717 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765758 8.564217 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994064 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884210 6.062070 6.605311 4.668572 3.130949 45 H 4.404762 8.663037 12.625249 6.916927 7.887644 46 H 4.928187 7.581409 10.212789 4.183420 6.531881 47 H 6.755624 10.860830 14.509626 8.450187 9.722266 48 H 7.127438 10.039392 12.483884 6.422477 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484120 3.630010 4.466133 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025769 4.697663 14.281078 3.858724 20 C 6.819302 4.602431 4.890578 13.600099 3.841659 21 C 6.177926 2.211268 1.325443 12.736134 3.512939 22 C 2.318919 6.444851 7.937456 7.764791 4.748047 23 C 7.395724 5.194969 4.979740 14.531321 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995435 9.863370 4.835587 6.807122 27 C 2.837662 6.985440 9.108501 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046237 10.219014 3.514426 7.023801 30 C 5.079201 8.971196 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902821 1.933741 39 H 5.242534 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836861 5.197537 15.126458 4.719945 41 H 7.550286 5.199961 5.514553 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244091 9.944819 5.638846 7.038071 46 H 2.461414 6.386161 8.548175 5.654356 5.009850 47 H 5.844840 9.812497 11.704619 3.497660 8.886344 48 H 4.854029 8.327353 10.559975 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708971 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337474 6.752515 8.532345 6.954549 4.842739 46 H 4.582764 5.550654 6.334039 4.472174 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865997 48 H 7.061323 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126544 6.926038 4.114578 4.740681 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127704 7.415051 5.157367 4.759230 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803603 3.759365 10.793571 10.149480 30 C 10.525340 9.993542 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004163 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551425 38 H 3.973564 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620113 7.163354 3.951553 5.120586 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657379 8.148061 5.914233 5.172651 45 H 9.207035 9.458918 2.733592 10.582814 10.810105 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131469 4.647436 12.615585 12.512066 48 H 9.896467 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261099 27 C 8.384829 3.777865 9.803627 1.404090 8.289864 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579976 4.954228 11.045193 2.426793 9.314981 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582584 8.531008 2.162926 10.015068 5.868513 41 H 5.564423 9.384363 2.145002 9.807242 5.253215 42 H 1.081376 6.874888 4.810035 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764177 8.850066 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473756 46 H 7.867664 4.051525 8.926569 2.148256 7.689512 47 H 10.908481 5.048645 13.172174 3.409699 11.036519 48 H 10.017565 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239927 6.896303 6.477625 7.221724 34 H 6.982065 6.636257 8.247131 7.956015 8.687539 35 H 6.245510 4.596863 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374039 7.590671 6.619822 7.638296 38 H 6.928037 5.497767 7.832148 6.594412 7.693479 39 H 8.741819 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164152 9.507908 12.112661 10.597707 11.862422 42 H 9.277614 8.870307 10.478556 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766348 10.700629 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674316 3.655760 2.544445 6.693073 43 H 6.607495 5.156875 4.585113 5.191552 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829619 5.821786 6.888201 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943087 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156894 6.977033 4.550173 5.268495 4.182042 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292067 3.747821 4.554815 6.654144 45 H 8.035053 6.819314 7.355206 9.204479 11.168078 46 H 5.409990 4.671058 4.717694 6.090845 9.582365 47 H 9.745503 8.546076 8.813004 10.685999 13.296835 48 H 7.740956 6.969437 6.783089 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464225 4.165662 9.284381 0.000000 45 H 11.571161 9.171713 2.215137 10.153552 0.000000 46 H 8.520954 8.401658 4.799680 8.142857 4.297928 47 H 13.147462 11.232666 4.669134 11.548953 2.454288 48 H 10.575993 10.632247 6.335563 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605517 0.0594128 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 3101.8289914023 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3126 606. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2210. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1352 387. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 1 cycles NFock= 1 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 -0.000000265 -0.000004078 -0.000002055 2 9 -0.000000193 -0.000002967 -0.000002044 3 9 0.000000210 0.000001921 -0.000002339 4 8 0.000000117 0.000001806 0.000000687 5 7 -0.000000428 -0.000001524 0.000003189 6 7 0.000000007 -0.000000232 -0.000001219 7 7 -0.000000091 0.000000062 0.000004363 8 7 -0.000000369 -0.000001711 0.000005163 9 7 0.000000268 0.000003319 0.000002238 10 6 -0.000000021 0.000000023 -0.000000245 11 6 0.000000013 -0.000000494 -0.000002310 12 6 -0.000000228 -0.000001811 0.000001315 13 6 0.000000020 0.000000508 -0.000000820 14 6 0.000000281 0.000001457 -0.000003751 15 6 -0.000000055 -0.000001374 -0.000001826 16 6 0.000000034 -0.000000975 -0.000001649 17 6 0.000000331 0.000002574 -0.000000443 18 6 -0.000000114 -0.000001494 -0.000000924 19 6 0.000000099 -0.000000560 -0.000002147 20 6 0.000000288 0.000003082 -0.000001088 21 6 -0.000000207 -0.000002634 0.000003376 22 6 -0.000000267 -0.000003633 -0.000001185 23 6 0.000000199 0.000001465 -0.000001780 24 6 -0.000000005 -0.000000489 -0.000000192 25 6 -0.000000277 0.000000161 0.000005440 26 6 -0.000000057 -0.000001672 0.000000175 27 6 0.000000196 0.000001736 0.000000011 28 6 -0.000000096 -0.000000723 0.000000714 29 6 0.000000305 0.000002712 0.000000770 30 6 0.000000223 0.000001512 0.000001033 31 6 -0.000000232 0.000002384 0.000001915 32 1 0.000000006 -0.000001723 -0.000003146 33 1 -0.000000245 -0.000001968 0.000001949 34 1 -0.000000288 -0.000003337 0.000000492 35 1 0.000000349 0.000002706 -0.000002953 36 1 0.000000356 0.000002074 -0.000004129 37 1 0.000000305 0.000001047 -0.000005229 38 1 0.000000080 0.000001897 0.000002137 39 1 0.000000318 0.000003796 0.000000076 40 1 -0.000000041 -0.000001804 -0.000002803 41 1 0.000000415 0.000004659 -0.000000818 42 1 -0.000000428 -0.000003961 0.000002577 43 1 -0.000000349 -0.000004912 -0.000001063 44 1 -0.000000181 0.000001218 0.000006710 45 1 -0.000000291 -0.000003406 0.000000001 46 1 0.000000219 0.000002651 -0.000000234 47 1 -0.000000229 -0.000001688 0.000001111 48 1 0.000000315 0.000004400 0.000000946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006710 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 5.04D-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 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00399 0.00561 0.00665 Eigenvalues --- 0.00907 0.01010 0.01374 0.01421 0.01526 Eigenvalues --- 0.01592 0.01808 0.01890 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02400 0.02463 0.02829 0.03743 0.03973 Eigenvalues --- 0.04885 0.05011 0.05079 0.05446 0.05628 Eigenvalues --- 0.05669 0.05892 0.06481 0.06866 0.06964 Eigenvalues --- 0.07653 0.08072 0.08440 0.09252 0.12736 Eigenvalues --- 0.14125 0.15122 0.15464 0.15927 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16021 Eigenvalues --- 0.16031 0.16062 0.16092 0.16563 0.17237 Eigenvalues --- 0.17717 0.19228 0.19353 0.20736 0.21895 Eigenvalues --- 0.22457 0.22797 0.23052 0.23678 0.23845 Eigenvalues --- 0.23958 0.24310 0.24783 0.24877 0.24965 Eigenvalues --- 0.25222 0.25471 0.25935 0.26101 0.27087 Eigenvalues --- 0.27645 0.28269 0.29551 0.30777 0.31818 Eigenvalues --- 0.32020 0.32686 0.33286 0.34185 0.34405 Eigenvalues --- 0.34483 0.34512 0.34597 0.34891 0.35320 Eigenvalues --- 0.35373 0.35388 0.35453 0.35547 0.35632 Eigenvalues --- 0.35708 0.35801 0.35863 0.36189 0.36214 Eigenvalues --- 0.36652 0.40421 0.41444 0.42113 0.42399 Eigenvalues --- 0.43011 0.43495 0.44793 0.45387 0.46094 Eigenvalues --- 0.46436 0.46761 0.46878 0.47258 0.47359 Eigenvalues --- 0.47878 0.48415 0.49151 0.49857 0.51175 Eigenvalues --- 0.52246 0.53033 0.54453 0.55374 0.59729 Eigenvalues --- 0.62073 0.63926 1.21812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.48909392D-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= 1.42783117D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000360 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 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 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.669729D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455151 2.590411 2 9 0 -3.561806 -1.048578 1.718494 3 9 0 -6.947584 -0.992724 -1.522747 4 8 0 -0.807697 0.399016 -1.193993 5 7 0 -2.257707 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031131 2.790965 -0.214337 8 7 0 -3.939234 3.410032 0.846568 9 7 0 8.794857 0.585931 -1.736204 10 6 0 -1.524002 -0.145533 -0.105397 11 6 0 -0.842105 -1.500610 0.250890 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386697 -0.485009 14 6 0 -0.760187 -2.410554 -0.969977 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271810 -1.035795 0.120703 20 6 0 -4.765740 -0.361198 -2.155511 21 6 0 -3.401099 2.371494 1.469984 22 6 0 2.418682 -1.092746 2.364821 23 6 0 -5.660264 -0.796008 -1.189383 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068967 3.618272 -0.171812 26 6 0 5.138435 -0.425218 1.262304 27 6 0 4.132663 -0.416420 -0.933227 28 6 0 6.369843 -0.126802 0.707046 29 6 0 5.359696 -0.118019 -1.501020 30 6 0 6.491489 0.029277 -0.683886 31 6 0 7.756019 0.335137 -1.261147 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756460 0.368726 2.023415 35 1 0 -0.120668 -1.965492 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343006 -3.381457 -0.694085 38 1 0 -1.068247 1.334970 -1.262874 39 1 0 -2.717908 0.173094 -2.524418 40 1 0 -5.975969 -1.371750 0.871466 41 1 0 -5.105672 -0.184812 -3.169257 42 1 0 -3.784984 1.870076 2.347815 43 1 0 3.092951 -1.056321 3.208598 44 1 0 -3.189387 4.403929 -0.904507 45 1 0 5.064073 -0.541226 2.339007 46 1 0 3.254687 -0.530769 -1.559480 47 1 0 7.242892 -0.012547 1.340621 48 1 0 5.451962 0.002702 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497243 4.261833 6.304223 0.000000 5 N 4.899537 3.420348 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123457 4.945677 7 N 5.805216 4.562992 6.340328 2.859710 1.361132 8 N 6.986943 4.558718 5.835074 4.799649 2.196660 9 N 9.349024 12.934205 15.822837 9.619666 11.442437 10 C 3.769696 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988453 4.114841 6.371787 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316004 16 C 5.210842 1.356954 3.592807 3.735918 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292046 9.970899 4.342448 5.733425 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581416 21 C 5.764910 3.432852 5.731663 4.208703 1.345601 22 C 1.710305 6.015474 10.141505 5.029914 5.801322 23 C 7.481530 3.594866 1.344256 4.997549 4.858817 24 C 3.975477 7.679929 11.131444 5.174370 6.777577 25 C 6.931788 5.059213 6.174948 4.064702 2.089932 26 C 4.687576 8.734465 12.415733 6.486082 7.792604 27 C 4.985272 8.163094 11.110875 5.013990 7.064222 28 C 6.062490 10.025484 13.530545 7.443623 8.886501 29 C 6.297767 9.530184 12.338344 6.196639 8.252724 30 C 6.763562 10.392398 13.503957 7.326325 9.100907 31 C 8.182227 11.784994 14.765757 8.564218 10.371462 32 H 2.792819 2.384304 6.103116 3.303376 4.044293 33 H 3.169199 3.894563 7.417862 2.544869 2.078338 34 H 3.161204 2.315384 6.432463 3.354516 2.058557 35 H 4.442748 4.959789 6.899097 2.520743 5.199316 36 H 4.846250 3.913247 5.431602 3.125273 5.125760 37 H 3.964937 4.650111 7.071999 3.841591 5.918626 38 H 5.097474 4.559353 6.328689 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338798 3.878570 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766037 5.400587 42 H 5.638765 2.994060 5.760113 4.855168 2.130650 43 H 2.443806 6.819550 11.099640 6.059362 6.590229 44 H 7.884208 6.062067 6.605311 4.668573 3.130950 45 H 4.404762 8.663038 12.625249 6.916924 7.887641 46 H 4.928188 7.581412 10.212790 4.183425 6.531890 47 H 6.755625 10.860830 14.509625 8.450186 9.722265 48 H 7.127438 10.039394 12.483885 6.422482 8.675739 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152590 13.296741 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477482 5.836219 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610219 1.545996 13 C 4.680624 3.329020 4.134865 11.886865 1.529506 14 C 2.976565 5.407596 6.876437 10.043151 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254926 12.994705 2.566496 17 C 5.484120 3.630011 4.466134 12.256975 2.548595 18 C 1.378003 6.117715 7.906860 6.863372 4.428594 19 C 6.873238 5.025768 4.697661 14.281078 3.858724 20 C 6.819302 4.602432 4.890579 13.600098 3.841659 21 C 6.177928 2.211268 1.325443 12.736138 3.512939 22 C 2.318919 6.444851 7.937455 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531320 4.325136 24 C 2.452756 6.938896 8.891454 5.399630 5.567890 25 C 6.594343 1.327911 1.355664 12.344745 4.069097 26 C 3.742706 7.995435 9.863369 4.835586 6.807122 27 C 2.837662 6.985448 9.108509 4.835858 5.723334 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046245 10.219022 3.514425 7.023804 30 C 5.079201 8.971201 11.071213 2.592825 8.038240 31 C 6.469308 10.144713 12.275030 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658831 2.161911 34 H 4.068052 3.309111 3.924158 11.203222 2.202348 35 H 2.752432 5.346222 7.080626 9.273421 2.816528 36 H 4.023740 5.500204 6.754210 11.015370 2.759895 37 H 3.183341 6.417065 7.837780 10.016323 3.494641 38 H 3.848788 2.036296 4.122887 9.902823 1.933741 39 H 5.242533 3.558285 4.830420 11.547097 2.716357 40 H 7.615014 5.836859 5.197534 15.126459 4.719945 41 H 7.550285 5.199962 5.514556 13.995441 4.713506 42 H 6.481454 3.238620 2.156154 13.288365 3.897815 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321920 2.102271 2.148572 12.605194 4.910161 45 H 4.100924 8.244088 9.944815 5.638846 7.038070 46 H 2.461414 6.386173 8.548186 5.654355 5.009854 47 H 5.844840 9.812496 11.704617 3.497660 8.886343 48 H 4.854029 8.327364 10.559985 3.495583 7.401772 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562040 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652935 6.155771 21 C 4.798733 2.532046 3.406173 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048124 7.132715 5.283740 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328042 8.411499 6.556729 5.516242 30 C 7.549566 8.156142 9.488590 7.656463 6.313080 31 C 8.920984 9.494158 10.794077 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893706 2.131753 3.595023 4.909761 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717849 3.426282 5.354810 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034329 45 H 6.337475 6.752512 8.532344 6.954550 4.842739 46 H 4.582765 5.550660 6.334041 4.472171 3.733834 47 H 8.292708 8.716208 10.397160 8.668251 6.865998 48 H 7.061324 7.840239 8.701617 6.855035 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402778 4.126545 6.926039 4.114576 4.740682 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147658 25 C 4.568022 4.127706 7.415053 5.157365 4.759231 26 C 9.124218 9.107221 2.503324 10.490436 10.477512 27 C 8.197250 7.624019 2.482351 9.483591 8.982128 28 C 10.336402 10.121124 3.772413 11.691798 11.500017 29 C 9.524605 8.803603 3.759365 10.793573 10.149481 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172444 12.572956 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198985 4.728569 4.236824 5.201152 35 H 4.536968 3.777135 4.084894 5.553130 4.932385 36 H 3.346397 2.967732 5.334200 4.130021 3.813812 37 H 4.554490 4.598187 4.284649 5.518978 5.551424 38 H 3.973563 2.852633 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620113 7.163355 3.951552 5.120587 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449388 4.657381 8.148062 5.914231 5.172652 45 H 9.207035 9.458916 2.733592 10.582814 10.810103 46 H 7.471047 6.707831 2.674929 8.705125 8.044331 47 H 11.248275 11.131467 4.647436 12.615585 12.512064 48 H 9.896469 8.927529 4.628972 11.106121 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029871 2.531730 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242736 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261099 27 C 8.384835 3.777866 9.803628 1.404090 8.289872 28 C 10.114092 4.392372 12.197038 2.426413 10.192600 29 C 9.579983 4.954228 11.045193 2.426793 9.314989 30 C 10.391748 5.209731 12.190230 2.806806 10.224745 31 C 11.665638 6.608605 13.464073 4.230117 11.364240 32 H 4.769458 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774095 3.893347 34 H 2.649944 4.436696 5.188290 6.039498 4.135365 35 H 6.311418 4.899746 5.687798 4.867306 6.504633 36 H 5.949334 5.809662 4.297976 6.363904 6.447488 37 H 6.865244 4.714024 5.933219 5.295283 7.529930 38 H 3.739666 5.586828 5.062913 5.681610 3.225953 39 H 4.610310 7.203580 3.373268 7.386106 4.186556 40 H 4.582582 8.531009 2.162926 10.015069 5.868510 41 H 5.564425 9.384363 2.145002 9.807241 5.253217 42 H 1.081376 6.874888 4.810035 8.375843 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764176 8.850069 1.081018 45 H 8.994347 2.702394 11.292734 2.164377 9.473752 46 H 7.867672 4.051525 8.926571 2.148256 7.689523 47 H 10.908480 5.048645 13.172173 3.409699 11.036518 48 H 10.017574 5.899584 11.226759 3.410457 9.563216 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450561 1.423312 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748034 5.239932 6.896303 6.477631 7.221727 34 H 6.982064 6.636261 8.247131 7.956019 8.687540 35 H 6.245510 4.596862 7.173879 5.788062 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527864 5.374035 7.590671 6.619818 7.638294 38 H 6.928036 5.497772 7.832147 6.594417 7.693481 39 H 8.741817 7.057602 9.649845 8.147378 9.392615 40 H 11.161481 10.312809 12.409512 11.648942 12.641974 41 H 11.164151 9.507908 12.112660 10.597707 11.862421 42 H 9.277614 8.870312 10.478557 10.118855 10.871322 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867540 8.766356 10.700630 9.689719 10.625705 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944191 2.495888 4.741206 4.512593 1.773153 37 H 8.929101 2.486823 4.912201 4.842162 1.770622 38 H 8.880728 4.030837 2.562618 3.493846 3.465918 39 H 10.551078 4.312861 4.500884 4.652466 3.456083 40 H 14.001036 4.537091 6.138491 4.707494 6.436129 41 H 13.012852 5.811813 6.567230 6.203826 5.484709 42 H 12.189151 4.674315 3.655760 2.544445 6.693072 43 H 6.607494 5.156876 4.585113 5.191551 5.964882 44 H 11.682643 6.870284 4.781460 5.187376 7.118571 45 H 4.579923 6.829619 5.821783 6.888198 6.745122 46 H 4.593559 5.575372 4.870785 6.225578 3.671755 47 H 2.674581 8.946448 7.721373 9.033267 8.215059 48 H 2.673211 8.049194 7.049613 8.558214 5.969612 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121039 4.650280 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247239 4.716443 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268496 4.182040 43 H 6.855923 5.695875 6.559566 8.254999 9.370539 44 H 7.140491 8.292068 3.747823 4.554819 6.654141 45 H 8.035054 6.819316 7.355203 9.204476 11.168079 46 H 5.409987 4.671052 4.717702 6.090847 9.582367 47 H 9.745503 8.546077 8.813002 10.685996 13.296835 48 H 7.740954 6.969432 6.783096 8.171805 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033644 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464227 4.165662 9.284381 0.000000 45 H 11.571159 9.171710 2.215137 10.153548 0.000000 46 H 8.520955 8.401665 4.799680 8.142869 4.297929 47 H 13.147460 11.232665 4.669134 11.548952 2.454288 48 H 10.575994 10.632254 6.335563 9.840482 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8289776902 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2742 1895. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000258 -0.000004099 -0.000002018 2 9 -0.000000169 -0.000002995 -0.000001968 3 9 0.000000262 0.000001927 -0.000002327 4 8 0.000000142 0.000001829 0.000000702 5 7 -0.000000312 -0.000001575 0.000003078 6 7 0.000000079 -0.000000243 -0.000001222 7 7 -0.000000112 0.000000176 0.000004291 8 7 -0.000000349 -0.000001659 0.000005083 9 7 0.000000132 0.000003280 0.000002306 10 6 0.000000008 0.000000045 -0.000000266 11 6 0.000000051 -0.000000481 -0.000002329 12 6 -0.000000206 -0.000001844 0.000001279 13 6 0.000000073 0.000000548 -0.000000820 14 6 0.000000279 0.000001457 -0.000003743 15 6 -0.000000025 -0.000001344 -0.000001819 16 6 -0.000000022 -0.000000979 -0.000001631 17 6 0.000000237 0.000002577 -0.000000556 18 6 -0.000000103 -0.000001480 -0.000000908 19 6 0.000000045 -0.000000568 -0.000002175 20 6 0.000000287 0.000003070 -0.000001038 21 6 -0.000000338 -0.000002567 0.000003461 22 6 -0.000000244 -0.000003616 -0.000001237 23 6 0.000000209 0.000001482 -0.000001835 24 6 -0.000000036 -0.000000495 -0.000000178 25 6 -0.000000240 0.000000053 0.000005494 26 6 -0.000000211 -0.000001705 0.000000187 27 6 0.000000098 0.000001703 0.000000105 28 6 -0.000000132 -0.000000757 0.000000978 29 6 0.000000075 0.000002679 0.000000630 30 6 0.000000003 0.000001458 0.000001124 31 6 0.000000431 0.000002555 0.000001606 32 1 -0.000000023 -0.000001732 -0.000003132 33 1 -0.000000247 -0.000001963 0.000001943 34 1 -0.000000304 -0.000003366 0.000000541 35 1 0.000000350 0.000002709 -0.000002950 36 1 0.000000343 0.000002069 -0.000004137 37 1 0.000000304 0.000001046 -0.000005226 38 1 0.000000070 0.000001891 0.000002160 39 1 0.000000309 0.000003789 0.000000087 40 1 -0.000000037 -0.000001804 -0.000002797 41 1 0.000000428 0.000004656 -0.000000791 42 1 -0.000000452 -0.000003993 0.000002639 43 1 -0.000000376 -0.000004913 -0.000001092 44 1 -0.000000176 0.000001188 0.000006733 45 1 -0.000000284 -0.000003408 -0.000000014 46 1 0.000000241 0.000002658 -0.000000228 47 1 -0.000000153 -0.000001676 0.000001128 48 1 0.000000351 0.000004416 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006733 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000024 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= 1.02D-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 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00228 0.00401 0.00561 0.00665 Eigenvalues --- 0.00907 0.01011 0.01376 0.01421 0.01526 Eigenvalues --- 0.01592 0.01809 0.01891 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02124 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02400 0.02463 0.02833 0.03752 0.03973 Eigenvalues --- 0.04886 0.05012 0.05068 0.05448 0.05628 Eigenvalues --- 0.05669 0.05892 0.06495 0.06868 0.06963 Eigenvalues --- 0.07656 0.08068 0.08440 0.09252 0.12737 Eigenvalues --- 0.14124 0.15124 0.15465 0.15928 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16013 0.16023 Eigenvalues --- 0.16030 0.16063 0.16092 0.16567 0.17237 Eigenvalues --- 0.17713 0.19226 0.19361 0.20741 0.21894 Eigenvalues --- 0.22459 0.22801 0.23060 0.23681 0.23840 Eigenvalues --- 0.23956 0.24312 0.24782 0.24874 0.24964 Eigenvalues --- 0.25227 0.25474 0.25940 0.26102 0.27086 Eigenvalues --- 0.27658 0.28253 0.29558 0.30788 0.31789 Eigenvalues --- 0.32014 0.32708 0.33291 0.34193 0.34403 Eigenvalues --- 0.34484 0.34513 0.34598 0.34891 0.35337 Eigenvalues --- 0.35373 0.35389 0.35460 0.35547 0.35636 Eigenvalues --- 0.35712 0.35799 0.35877 0.36182 0.36223 Eigenvalues --- 0.36658 0.40401 0.41456 0.42028 0.42437 Eigenvalues --- 0.43168 0.43479 0.44777 0.45389 0.46105 Eigenvalues --- 0.46397 0.46758 0.46872 0.47223 0.47359 Eigenvalues --- 0.47894 0.48417 0.49147 0.49852 0.51208 Eigenvalues --- 0.52231 0.53032 0.54436 0.55373 0.59737 Eigenvalues --- 0.62041 0.63915 1.21872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.44058385D-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= 1.42514390D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 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0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-2.673546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455153 2.590411 2 9 0 -3.561804 -1.048579 1.718495 3 9 0 -6.947585 -0.992725 -1.522744 4 8 0 -0.807698 0.399014 -1.193995 5 7 0 -2.257706 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031130 2.790964 -0.214340 8 7 0 -3.939232 3.410034 0.846565 9 7 0 8.794857 0.585934 -1.736203 10 6 0 -1.524002 -0.145533 -0.105398 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760187 -2.410555 -0.969977 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401097 2.371496 1.469982 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796009 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068966 3.618272 -0.171815 26 6 0 5.138436 -0.425223 1.262305 27 6 0 4.132662 -0.416415 -0.933226 28 6 0 6.369843 -0.126806 0.707047 29 6 0 5.359695 -0.118013 -1.501018 30 6 0 6.491488 0.029278 -0.683885 31 6 0 7.756019 0.335139 -1.261146 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389165 1.150148 1.201206 34 1 0 -1.756459 0.368727 2.023414 35 1 0 -0.120668 -1.965494 -1.733657 36 1 0 -1.752437 -2.573015 -1.398521 37 1 0 -0.343007 -3.381458 -0.694084 38 1 0 -1.068246 1.334968 -1.262876 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871469 41 1 0 -5.105674 -0.184812 -3.169255 42 1 0 -3.784982 1.870079 2.347814 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189385 4.403928 -0.904511 45 1 0 5.064074 -0.541235 2.339007 46 1 0 3.254685 -0.530761 -1.559478 47 1 0 7.242893 -0.012555 1.340622 48 1 0 5.451960 0.002713 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420349 6.053569 2.984202 0.000000 6 N 2.573555 5.382688 8.719705 3.123457 4.945676 7 N 5.805217 4.562993 6.340328 2.859709 1.361132 8 N 6.986944 4.558721 5.835075 4.799648 2.196660 9 N 9.349024 12.934204 15.822838 9.619666 11.442435 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842039 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733424 19 C 6.533627 2.340345 2.347552 4.869847 4.340398 20 C 7.367634 4.114592 2.357893 4.143495 4.581415 21 C 5.764911 3.432855 5.731663 4.208702 1.345601 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174370 6.777576 25 C 6.931790 5.059215 6.174948 4.064702 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163092 11.110875 5.013989 7.064217 28 C 6.062490 10.025483 13.530546 7.443624 8.886501 29 C 6.297767 9.530182 12.338344 6.196637 8.252719 30 C 6.763562 10.392396 13.503958 7.326325 9.100905 31 C 8.182227 11.784993 14.765758 8.564218 10.371460 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528178 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954766 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400586 42 H 5.638766 2.994063 5.760114 4.855168 2.130650 43 H 2.443806 6.819548 11.099639 6.059363 6.590230 44 H 7.884209 6.062069 6.605311 4.668572 3.130950 45 H 4.404762 8.663037 12.625249 6.916927 7.887644 46 H 4.928187 7.581410 10.212790 4.183421 6.531883 47 H 6.755624 10.860830 14.509626 8.450188 9.722267 48 H 7.127438 10.039392 12.483885 6.422479 8.675732 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152587 13.296738 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608418 10.610218 1.545996 13 C 4.680624 3.329020 4.134865 11.886865 1.529506 14 C 2.976565 5.407595 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139646 4.254928 12.994705 2.566496 17 C 5.484121 3.630010 4.466133 12.256976 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873237 5.025769 4.697663 14.281079 3.858724 20 C 6.819303 4.602431 4.890579 13.600100 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979741 14.531321 4.325136 24 C 2.452756 6.938895 8.891452 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344742 4.069097 26 C 3.742705 7.995437 9.863371 4.835587 6.807123 27 C 2.837662 6.985442 9.108503 4.835859 5.723332 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046240 10.219016 3.514426 7.023802 30 C 5.079201 8.971198 11.071211 2.592825 8.038240 31 C 6.469308 10.144711 12.275028 1.169513 9.364058 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068051 3.309111 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016325 3.494640 38 H 3.848788 2.036295 4.122886 9.902823 1.933741 39 H 5.242534 3.558283 4.830418 11.547100 2.716357 40 H 7.615014 5.836860 5.197536 15.126459 4.719945 41 H 7.550286 5.199961 5.514555 13.995444 4.713506 42 H 6.481453 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264594 8.659049 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605191 4.910161 45 H 4.100924 8.244092 9.944819 5.638846 7.038071 46 H 2.461414 6.386164 8.548178 5.654356 5.009851 47 H 5.844840 9.812498 11.704620 3.497660 8.886344 48 H 4.854029 8.327357 10.559978 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647516 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688361 8.310193 6.611987 4.721834 27 C 5.227420 6.048121 7.132714 5.283741 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328039 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794077 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866059 3.708971 6.203301 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234809 7.034328 45 H 6.337475 6.752515 8.532345 6.954549 4.842739 46 H 4.582765 5.550655 6.334039 4.472174 3.733834 47 H 8.292708 8.716210 10.397162 8.668250 6.865998 48 H 7.061324 7.840235 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126545 6.926038 4.114578 4.740682 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779575 1.463864 9.288004 9.147659 25 C 4.568023 4.127705 7.415052 5.157367 4.759230 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197249 7.624019 2.482351 9.483591 8.982128 28 C 10.336401 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874448 11.218544 5.693868 13.172444 12.572957 32 H 2.772249 3.861890 4.307416 4.004163 4.836098 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553131 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852633 4.935233 5.020434 4.164763 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620114 7.163354 3.951554 5.120587 43 H 7.563248 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657379 8.148062 5.914233 5.172651 45 H 9.207035 9.458919 2.733592 10.582814 10.810105 46 H 7.471046 6.707830 2.674929 8.705124 8.044330 47 H 11.248275 11.131469 4.647436 12.615586 12.512066 48 H 9.896468 8.927529 4.628973 11.106120 10.232793 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242735 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261100 27 C 8.384831 3.777865 9.803628 1.404090 8.289866 28 C 10.114092 4.392372 12.197039 2.426413 10.192601 29 C 9.579978 4.954228 11.045193 2.426793 9.314984 30 C 10.391746 5.209731 12.190230 2.806806 10.224743 31 C 11.665635 6.608605 13.464074 4.230118 11.364237 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436696 5.188290 6.039496 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504633 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586829 5.062914 5.681610 3.225952 39 H 4.610310 7.203581 3.373268 7.386108 4.186554 40 H 4.582584 8.531008 2.162926 10.015068 5.868512 41 H 5.564424 9.384363 2.145002 9.807242 5.253216 42 H 1.081376 6.874888 4.810036 8.375842 3.149188 43 H 7.546216 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506021 5.764177 8.850068 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473756 46 H 7.867666 4.051525 8.926570 2.148256 7.689515 47 H 10.908481 5.048645 13.172174 3.409699 11.036521 48 H 10.017567 5.899584 11.226759 3.410457 9.563207 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239928 6.896304 6.477626 7.221725 34 H 6.982064 6.636258 8.247131 7.956016 8.687539 35 H 6.245509 4.596863 7.173879 5.788063 6.985825 36 H 7.692667 6.285047 8.740068 7.524624 8.674384 37 H 6.527863 5.374038 7.590671 6.619821 7.638295 38 H 6.928038 5.497769 7.832149 6.594414 7.693481 39 H 8.741820 7.057602 9.649847 8.147379 9.392617 40 H 11.161481 10.312808 12.409512 11.648941 12.641973 41 H 11.164153 9.507909 12.112662 10.597709 11.862423 42 H 9.277614 8.870308 10.478556 10.118851 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766351 10.700632 9.689713 10.625702 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715928 0.000000 36 H 9.944192 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880727 4.030837 2.562618 3.493846 3.465919 39 H 10.551080 4.312861 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012854 5.811813 6.567229 6.203826 5.484711 42 H 12.189148 4.674316 3.655760 2.544445 6.693073 43 H 6.607495 5.156875 4.585114 5.191551 5.964882 44 H 11.682641 6.870284 4.781460 5.187376 7.118570 45 H 4.579924 6.829618 5.821786 6.888201 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946447 7.721375 9.033268 8.215058 48 H 2.673211 8.049195 7.049607 8.558210 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650282 2.379671 0.000000 40 H 4.943087 6.182243 5.997290 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268496 4.182043 43 H 6.855923 5.695875 6.559567 8.255001 9.370537 44 H 7.140490 8.292068 3.747821 4.554816 6.654143 45 H 8.035053 6.819314 7.355206 9.204479 11.168078 46 H 5.409989 4.671057 4.717696 6.090846 9.582366 47 H 9.745503 8.546076 8.813005 10.686000 13.296835 48 H 7.740956 6.969436 6.783091 8.171804 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524011 0.000000 44 H 5.464226 4.165662 9.284382 0.000000 45 H 11.571161 9.171713 2.215137 10.153553 0.000000 46 H 8.520955 8.401659 4.799680 8.142860 4.297928 47 H 13.147463 11.232666 4.669134 11.548955 2.454288 48 H 10.575994 10.632248 6.335563 9.840473 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8289644710 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2511 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2631 201. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000284 -0.000004086 -0.000002036 2 9 -0.000000213 -0.000002950 -0.000002101 3 9 0.000000176 0.000001917 -0.000002354 4 8 0.000000117 0.000001815 0.000000698 5 7 -0.000000540 -0.000001548 0.000003285 6 7 0.000000021 -0.000000228 -0.000001191 7 7 -0.000000039 -0.000000010 0.000004407 8 7 -0.000000355 -0.000001727 0.000005170 9 7 0.000000126 0.000003287 0.000002307 10 6 -0.000000052 0.000000024 -0.000000239 11 6 0.000000028 -0.000000481 -0.000002297 12 6 -0.000000243 -0.000001761 0.000001299 13 6 -0.000000037 0.000000482 -0.000000812 14 6 0.000000278 0.000001454 -0.000003749 15 6 -0.000000026 -0.000001372 -0.000001840 16 6 0.000000065 -0.000000974 -0.000001658 17 6 0.000000392 0.000002571 -0.000000382 18 6 -0.000000077 -0.000001486 -0.000000963 19 6 0.000000159 -0.000000558 -0.000002107 20 6 0.000000284 0.000003091 -0.000001126 21 6 -0.000000063 -0.000002683 0.000003325 22 6 -0.000000252 -0.000003626 -0.000001208 23 6 0.000000194 0.000001458 -0.000001752 24 6 0.000000008 -0.000000486 -0.000000178 25 6 -0.000000370 0.000000252 0.000005419 26 6 -0.000000200 -0.000001705 0.000000141 27 6 0.000000111 0.000001712 0.000000130 28 6 -0.000000148 -0.000000768 0.000001035 29 6 0.000000039 0.000002683 0.000000595 30 6 -0.000000054 0.000001446 0.000001163 31 6 0.000000471 0.000002551 0.000001591 32 1 0.000000009 -0.000001718 -0.000003158 33 1 -0.000000248 -0.000001973 0.000001951 34 1 -0.000000280 -0.000003329 0.000000477 35 1 0.000000349 0.000002705 -0.000002953 36 1 0.000000357 0.000002071 -0.000004132 37 1 0.000000305 0.000001044 -0.000005232 38 1 0.000000080 0.000001884 0.000002127 39 1 0.000000314 0.000003797 0.000000069 40 1 -0.000000048 -0.000001804 -0.000002810 41 1 0.000000410 0.000004660 -0.000000826 42 1 -0.000000424 -0.000003943 0.000002548 43 1 -0.000000361 -0.000004912 -0.000001074 44 1 -0.000000175 0.000001224 0.000006701 45 1 -0.000000274 -0.000003397 -0.000000022 46 1 0.000000252 0.000002654 -0.000000234 47 1 -0.000000151 -0.000001669 0.000001109 48 1 0.000000367 0.000004413 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006701 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000045 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= 8.80D-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 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00229 0.00394 0.00562 0.00663 Eigenvalues --- 0.00908 0.01011 0.01376 0.01422 0.01525 Eigenvalues --- 0.01592 0.01809 0.01891 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02136 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02332 Eigenvalues --- 0.02402 0.02463 0.02826 0.03747 0.03971 Eigenvalues --- 0.04888 0.05008 0.05096 0.05445 0.05628 Eigenvalues --- 0.05669 0.05893 0.06501 0.06869 0.06962 Eigenvalues --- 0.07651 0.08064 0.08441 0.09252 0.12731 Eigenvalues --- 0.14113 0.15111 0.15467 0.15930 0.15998 Eigenvalues --- 0.16004 0.16007 0.16009 0.16013 0.16022 Eigenvalues --- 0.16028 0.16064 0.16091 0.16539 0.17238 Eigenvalues --- 0.17722 0.19229 0.19372 0.20749 0.21889 Eigenvalues --- 0.22466 0.22778 0.23052 0.23681 0.23853 Eigenvalues --- 0.23955 0.24311 0.24780 0.24868 0.24964 Eigenvalues --- 0.25228 0.25488 0.25934 0.26107 0.27073 Eigenvalues --- 0.27658 0.28251 0.29561 0.30786 0.31890 Eigenvalues --- 0.32015 0.32714 0.33301 0.34199 0.34405 Eigenvalues --- 0.34485 0.34513 0.34598 0.34890 0.35331 Eigenvalues --- 0.35373 0.35391 0.35453 0.35547 0.35642 Eigenvalues --- 0.35718 0.35789 0.35904 0.36184 0.36241 Eigenvalues --- 0.36654 0.40435 0.41468 0.41862 0.42447 Eigenvalues --- 0.43307 0.43490 0.44829 0.45412 0.46156 Eigenvalues --- 0.46349 0.46758 0.46861 0.47163 0.47354 Eigenvalues --- 0.47879 0.48413 0.49227 0.49841 0.51375 Eigenvalues --- 0.52429 0.53032 0.54554 0.55375 0.59715 Eigenvalues --- 0.62094 0.64156 1.21939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.15989482D-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= 1.42797263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000492 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 -0.00000 -0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 0.00000 0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 -0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 -0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80519 D7 1.31762 0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 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3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.780192D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455149 2.590410 2 9 0 -3.561806 -1.048576 1.718494 3 9 0 -6.947584 -0.992727 -1.522747 4 8 0 -0.807698 0.399018 -1.193994 5 7 0 -2.257708 1.996759 0.867598 6 7 0 1.601004 -1.023006 0.195967 7 7 0 -2.031134 2.790966 -0.214335 8 7 0 -3.939237 3.410031 0.846572 9 7 0 8.794860 0.585926 -1.736204 10 6 0 -1.524003 -0.145531 -0.105398 11 6 0 -0.842104 -1.500609 0.250889 12 6 0 -1.428955 0.829413 1.090660 13 6 0 -2.985893 -0.386697 -0.485009 14 6 0 -0.760186 -2.410552 -0.969978 15 6 0 0.517612 -1.308599 0.858146 16 6 0 -3.939356 -0.824889 0.434459 17 6 0 -3.439155 -0.162285 -1.786840 18 6 0 2.690547 -0.894715 1.029831 19 6 0 -5.271809 -1.035795 0.120702 20 6 0 -4.765740 -0.361200 -2.155512 21 6 0 -3.401100 2.371493 1.469987 22 6 0 2.418682 -1.092744 2.364820 23 6 0 -5.660263 -0.796010 -1.189383 24 6 0 3.998798 -0.576507 0.455269 25 6 0 -3.068971 3.618272 -0.171808 26 6 0 5.138435 -0.425217 1.262305 27 6 0 4.132665 -0.416422 -0.933227 28 6 0 6.369843 -0.126802 0.707047 29 6 0 5.359698 -0.118023 -1.501020 30 6 0 6.491490 0.029274 -0.683886 31 6 0 7.756021 0.335133 -1.261147 32 1 0 -1.480523 -1.969671 1.008031 33 1 0 -0.389167 1.150150 1.201207 34 1 0 -1.756458 0.368726 2.023415 35 1 0 -0.120667 -1.965490 -1.733658 36 1 0 -1.752436 -2.573013 -1.398523 37 1 0 -0.343005 -3.381455 -0.694086 38 1 0 -1.068249 1.334971 -1.262875 39 1 0 -2.717908 0.173093 -2.524419 40 1 0 -5.975969 -1.371750 0.871466 41 1 0 -5.105672 -0.184815 -3.169258 42 1 0 -3.784984 1.870074 2.347818 43 1 0 3.092951 -1.056319 3.208598 44 1 0 -3.189393 4.403929 -0.904503 45 1 0 5.064072 -0.541223 2.339008 46 1 0 3.254689 -0.530773 -1.559481 47 1 0 7.242892 -0.012547 1.340622 48 1 0 5.451965 0.002697 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497242 4.261833 6.304223 0.000000 5 N 4.899536 3.420345 6.053570 2.984203 0.000000 6 N 2.573555 5.382690 8.719705 3.123458 4.945678 7 N 5.805215 4.562988 6.340327 2.859710 1.361132 8 N 6.986940 4.558714 5.835075 4.799650 2.196660 9 N 9.349025 12.934207 15.822839 9.619670 11.442443 10 C 3.769695 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378135 2.386934 3.823068 12 C 3.502995 2.910339 6.372234 2.406417 1.448891 13 C 4.964906 2.371747 4.139948 2.421681 2.835606 14 C 3.988453 4.114843 6.371787 2.818886 5.004363 15 C 1.755617 4.177256 7.842039 2.980550 4.316004 16 C 5.210841 1.356954 3.592807 3.735918 3.313192 17 C 6.203691 3.617723 3.615031 2.755194 3.619852 18 C 2.542996 6.292046 9.970899 4.342449 5.733426 19 C 6.533627 2.340345 2.347552 4.869846 4.340397 20 C 7.367633 4.114592 2.357893 4.143494 4.581417 21 C 5.764907 3.432849 5.731665 4.208703 1.345601 22 C 1.710305 6.015474 10.141505 5.029914 5.801322 23 C 7.481529 3.594866 1.344256 4.997549 4.858818 24 C 3.975477 7.679929 11.131444 5.174372 6.777580 25 C 6.931787 5.059209 6.174948 4.064704 2.089932 26 C 4.687576 8.734465 12.415733 6.486083 7.792606 27 C 4.985272 8.163095 11.110876 5.013993 7.064226 28 C 6.062489 10.025485 13.530546 7.443624 8.886503 29 C 6.297767 9.530185 12.338345 6.196642 8.252729 30 C 6.763562 10.392399 13.503958 7.326327 9.100911 31 C 8.182227 11.784996 14.765759 8.564221 10.371468 32 H 2.792819 2.384305 6.103115 3.303376 4.044293 33 H 3.169199 3.894563 7.417862 2.544868 2.078338 34 H 3.161201 2.315384 6.432465 3.354516 2.058556 35 H 4.442748 4.959791 6.899097 2.520743 5.199317 36 H 4.846250 3.913249 5.431601 3.125272 5.125760 37 H 3.964938 4.650113 7.071998 3.841591 5.918626 38 H 5.097474 4.559351 6.328688 0.973982 2.528180 39 H 6.397338 4.495214 4.500293 2.338798 3.878572 40 H 6.954767 2.578775 2.611504 5.840613 5.017204 41 H 8.320039 5.198050 2.599300 4.766037 5.400589 42 H 5.638761 2.994056 5.760116 4.855169 2.130650 43 H 2.443806 6.819549 11.099639 6.059363 6.590229 44 H 7.884207 6.062064 6.605310 4.668575 3.130950 45 H 4.404762 8.663037 12.625248 6.916924 7.887640 46 H 4.928188 7.581414 10.212792 4.183429 6.531895 47 H 6.755624 10.860831 14.509626 8.450187 9.722267 48 H 7.127438 10.039396 12.483887 6.422486 8.675745 6 7 8 9 10 6 N 0.000000 7 N 5.282723 0.000000 8 N 7.125263 2.269277 0.000000 9 N 7.620597 11.152598 13.296748 0.000000 10 C 3.259824 2.981957 4.402457 10.472511 0.000000 11 C 2.489960 4.477482 5.836219 10.058491 1.558256 12 C 3.662319 2.431732 3.608418 10.610223 1.545996 13 C 4.680624 3.329019 4.134866 11.886868 1.529506 14 C 2.976564 5.407596 6.876438 10.043151 2.541895 15 C 1.301454 4.944973 6.490694 8.878778 2.539554 16 C 5.549029 4.139644 4.254924 12.994707 2.566496 17 C 5.484120 3.630012 4.466137 12.256978 2.548595 18 C 1.378003 6.117718 7.906861 6.863372 4.428595 19 C 6.873238 5.025766 4.697660 14.281081 3.858723 20 C 6.819302 4.602433 4.890583 13.600101 3.841659 21 C 6.177928 2.211268 1.325443 12.736143 3.512939 22 C 2.318919 6.444852 7.937455 7.764791 4.748047 23 C 7.395724 5.194968 4.979742 14.531323 4.325136 24 C 2.452756 6.938900 8.891456 5.399631 5.567891 25 C 6.594345 1.327912 1.355664 12.344754 4.069097 26 C 3.742705 7.995438 9.863371 4.835587 6.807122 27 C 2.837662 6.985454 9.108514 4.835859 5.723336 28 C 4.879160 8.940847 10.899806 3.515418 7.935567 29 C 4.222148 8.046252 10.219028 3.514426 7.023806 30 C 5.079201 8.971207 11.071218 2.592826 8.038242 31 C 6.469309 10.144720 12.275037 1.169513 9.364061 32 H 3.324370 4.945808 5.917139 10.938254 2.137545 33 H 3.113502 2.718840 4.223248 9.658834 2.161911 34 H 4.068051 3.309111 3.924158 11.203224 2.202348 35 H 2.752432 5.346223 7.080628 9.273422 2.816528 36 H 4.023740 5.500204 6.754210 11.015370 2.759895 37 H 3.183340 6.417065 7.837780 10.016322 3.494641 38 H 3.848790 2.036297 4.122889 9.902829 1.933741 39 H 5.242533 3.558287 4.830424 11.547101 2.716357 40 H 7.615015 5.836856 5.197531 15.126461 4.719945 41 H 7.550285 5.199964 5.514561 13.995444 4.713506 42 H 6.481454 3.238619 2.156154 13.288368 3.897815 43 H 3.361987 7.264594 8.659048 7.723976 5.755724 44 H 7.321923 2.102271 2.148573 12.605205 4.910161 45 H 4.100924 8.244089 9.944815 5.638846 7.038069 46 H 2.461414 6.386180 8.548192 5.654356 5.009856 47 H 5.844840 9.812499 11.704620 3.497661 8.886344 48 H 4.854030 8.327373 10.559993 3.495583 7.401775 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395179 3.820195 4.503115 17 C 3.562039 3.647517 1.396629 3.591495 4.895507 18 C 3.667899 4.466163 5.897016 4.266680 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741723 4.805136 2.441124 4.652934 6.155771 21 C 4.798732 2.532046 3.406173 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073911 2.795700 5.163878 6.528497 24 C 4.932552 5.642768 7.050252 5.295562 3.580073 25 C 5.598263 3.472926 4.018056 6.504943 6.180489 26 C 6.160055 6.688361 8.310192 6.611987 4.721834 27 C 5.227420 6.048127 7.132717 5.283739 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328045 8.411501 6.556728 5.516242 30 C 7.549567 8.156144 9.488592 7.656462 6.313080 31 C 8.920985 9.494161 10.794079 8.952618 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893849 4.204443 3.056578 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228141 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092159 2.728886 38 H 3.222288 2.434097 2.691947 3.769567 3.741944 39 H 3.744630 3.893707 2.131753 3.595021 4.909760 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621986 5.717850 3.426282 5.354809 7.007438 42 H 4.941574 2.866059 3.708971 6.203299 5.552965 43 H 4.942680 5.337534 7.144471 5.843039 3.495803 44 H 6.458194 4.456117 4.813261 7.234810 7.034330 45 H 6.337474 6.752511 8.532344 6.954550 4.842739 46 H 4.582765 5.550664 6.334043 4.472170 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840243 8.701619 6.855034 6.152686 16 17 18 19 20 16 C 0.000000 17 C 2.371374 0.000000 18 C 6.656948 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402777 4.126548 6.926039 4.114576 4.740685 22 C 6.650014 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942066 7.779574 1.463864 9.288005 9.147659 25 C 4.568020 4.127708 7.415055 5.157364 4.759233 26 C 9.124218 9.107221 2.503324 10.490436 10.477512 27 C 8.197251 7.624021 2.482351 9.483592 8.982129 28 C 10.336402 10.121125 3.772413 11.691798 11.500017 29 C 9.524607 8.803605 3.759365 10.793574 10.149482 30 C 10.525343 9.993544 4.270568 11.838790 11.359727 31 C 11.874451 11.218545 5.693868 13.172446 12.572958 32 H 2.772250 3.861889 4.307416 4.004164 4.836097 33 H 4.134310 4.466916 3.700741 5.457659 5.718928 34 H 2.952039 4.198986 4.728567 4.236825 5.201153 35 H 4.536969 3.777134 4.084894 5.553130 4.932384 36 H 3.346398 2.967730 5.334199 4.130021 3.813811 37 H 4.554490 4.598186 4.284648 5.518977 5.551422 38 H 3.973562 2.852632 4.935235 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165379 8.883543 3.402294 1.083672 42 H 3.308715 4.620116 7.163354 3.951553 5.120590 43 H 7.563249 8.271765 2.221501 8.916542 9.540224 44 H 5.449386 4.657382 8.148065 5.914229 5.172654 45 H 9.207034 9.458916 2.733591 10.582813 10.810103 46 H 7.471049 6.707833 2.674929 8.705127 8.044333 47 H 11.248275 11.131467 4.647436 12.615585 12.512064 48 H 9.896472 8.927532 4.628973 11.106123 10.232795 21 22 23 24 25 21 C 0.000000 22 C 6.831656 0.000000 23 C 4.712658 8.831182 0.000000 24 C 8.029872 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242740 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261102 27 C 8.384839 3.777865 9.803629 1.404090 8.289878 28 C 10.114093 4.392372 12.197038 2.426413 10.192605 29 C 9.579987 4.954228 11.045195 2.426793 9.314997 30 C 10.391751 5.209731 12.190231 2.806806 10.224752 31 C 11.665642 6.608606 13.464075 4.230118 11.364248 32 H 4.769457 4.220625 4.865834 5.680617 5.927925 33 H 3.261236 3.777378 6.106302 4.774097 3.893347 34 H 2.649944 4.436694 5.188292 6.039497 4.135365 35 H 6.311418 4.899745 5.687798 4.867306 6.504635 36 H 5.949334 5.809662 4.297975 6.363903 6.447488 37 H 6.865244 4.714024 5.933218 5.295282 7.529930 38 H 3.739667 5.586829 5.062912 5.681613 3.225954 39 H 4.610314 7.203579 3.373268 7.386107 4.186560 40 H 4.582581 8.531009 2.162925 10.015069 5.868507 41 H 5.564429 9.384362 2.145002 9.807241 5.253220 42 H 1.081376 6.874885 4.810038 8.375844 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506021 5.764176 8.850074 1.081018 45 H 8.994345 2.702394 11.292734 2.164377 9.473753 46 H 7.867677 4.051525 8.926572 2.148256 7.689531 47 H 10.908481 5.048645 13.172174 3.409699 11.036522 48 H 10.017579 5.899584 11.226761 3.410457 9.563225 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384573 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714981 2.451257 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748034 5.239935 6.896304 6.477634 7.221729 34 H 6.982062 6.636261 8.247130 7.956019 8.687540 35 H 6.245510 4.596861 7.173879 5.788061 6.985823 36 H 7.692667 6.285045 8.740068 7.524621 8.674383 37 H 6.527864 5.374033 7.590670 6.619816 7.638293 38 H 6.928039 5.497777 7.832151 6.594422 7.693486 39 H 8.741818 7.057603 9.649846 8.147380 9.392617 40 H 11.161481 10.312810 12.409513 11.648943 12.641975 41 H 11.164151 9.507909 12.112660 10.597709 11.862423 42 H 9.277613 8.870314 10.478557 10.118858 10.871324 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867544 8.766364 10.700636 9.689728 10.625713 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873568 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410642 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158375 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548189 3.310840 0.000000 34 H 10.063635 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715928 0.000000 36 H 9.944191 2.495888 4.741206 4.512593 1.773153 37 H 8.929100 2.486823 4.912201 4.842161 1.770622 38 H 8.880733 4.030837 2.562618 3.493846 3.465919 39 H 10.551081 4.312860 4.500885 4.652467 3.456081 40 H 14.001037 4.537091 6.138491 4.707496 6.436129 41 H 13.012854 5.811812 6.567230 6.203828 5.484708 42 H 12.189154 4.674314 3.655760 2.544444 6.693072 43 H 6.607495 5.156875 4.585114 5.191549 5.964882 44 H 11.682653 6.870284 4.781460 5.187376 7.118573 45 H 4.579924 6.829619 5.821782 6.888196 6.745122 46 H 4.593560 5.575372 4.870788 6.225579 3.671754 47 H 2.674582 8.946448 7.721374 9.033265 8.215059 48 H 2.673211 8.049194 7.049617 8.558216 5.969611 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121037 4.650278 2.379670 0.000000 40 H 4.943087 6.182244 5.997289 4.953134 0.000000 41 H 4.481426 6.247237 4.716442 2.499066 4.300428 42 H 6.156893 6.977031 4.550174 5.268499 4.182040 43 H 6.855923 5.695875 6.559567 8.254999 9.370538 44 H 7.140492 8.292069 3.747824 4.554822 6.654138 45 H 8.035054 6.819316 7.355204 9.204476 11.168078 46 H 5.409986 4.671049 4.717707 6.090849 9.582368 47 H 9.745503 8.546077 8.813005 10.685997 13.296835 48 H 7.740953 6.969429 6.783102 8.171807 12.015266 41 42 43 44 45 41 H 0.000000 42 H 6.033648 0.000000 43 H 10.423721 7.524008 0.000000 44 H 5.464230 4.165662 9.284382 0.000000 45 H 11.571158 9.171708 2.215137 10.153550 0.000000 46 H 8.520956 8.401668 4.799680 8.142878 4.297928 47 H 13.147461 11.232664 4.669134 11.548957 2.454288 48 H 10.575996 10.632258 6.335563 9.840493 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 4.306009 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): 0.2935646 0.0605516 0.0594128 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 3101.8288958384 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2585. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2585. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2609 2176. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.33D-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 -0.000000246 -0.000004102 -0.000002007 2 9 -0.000000119 -0.000003044 -0.000001794 3 9 0.000000359 0.000001937 -0.000002284 4 8 0.000000150 0.000001809 0.000000685 5 7 0.000000061 -0.000001600 0.000002774 6 7 0.000000047 -0.000000260 -0.000001232 7 7 -0.000000302 0.000000420 0.000004189 8 7 -0.000000343 -0.000001473 0.000004878 9 7 0.000000215 0.000003300 0.000002261 10 6 0.000000096 0.000000045 -0.000000254 11 6 0.000000078 -0.000000479 -0.000002332 12 6 -0.000000168 -0.000001941 0.000001290 13 6 0.000000223 0.000000629 -0.000000903 14 6 0.000000282 0.000001449 -0.000003744 15 6 -0.000000030 -0.000001324 -0.000001859 16 6 -0.000000118 -0.000000994 -0.000001585 17 6 0.000000043 0.000002582 -0.000000748 18 6 -0.000000128 -0.000001489 -0.000000806 19 6 -0.000000116 -0.000000583 -0.000002258 20 6 0.000000310 0.000003044 -0.000000913 21 6 -0.000000661 -0.000002506 0.000003666 22 6 -0.000000231 -0.000003614 -0.000001249 23 6 0.000000240 0.000001523 -0.000001968 24 6 -0.000000063 -0.000000496 -0.000000224 25 6 -0.000000071 -0.000000200 0.000005619 26 6 -0.000000117 -0.000001685 0.000000207 27 6 0.000000186 0.000001726 0.000000021 28 6 -0.000000031 -0.000000703 0.000000633 29 6 0.000000367 0.000002717 0.000000829 30 6 0.000000154 0.000001498 0.000001013 31 6 -0.000000180 0.000002410 0.000001898 32 1 -0.000000052 -0.000001739 -0.000003114 33 1 -0.000000243 -0.000001953 0.000001941 34 1 -0.000000332 -0.000003400 0.000000606 35 1 0.000000354 0.000002718 -0.000002955 36 1 0.000000330 0.000002069 -0.000004139 37 1 0.000000302 0.000001052 -0.000005222 38 1 0.000000057 0.000001915 0.000002189 39 1 0.000000316 0.000003783 0.000000117 40 1 -0.000000025 -0.000001808 -0.000002774 41 1 0.000000447 0.000004651 -0.000000750 42 1 -0.000000507 -0.000004075 0.000002777 43 1 -0.000000380 -0.000004911 -0.000001108 44 1 -0.000000176 0.000001143 0.000006777 45 1 -0.000000295 -0.000003415 0.000000016 46 1 0.000000219 0.000002656 -0.000000227 47 1 -0.000000213 -0.000001688 0.000001126 48 1 0.000000314 0.000004405 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000056 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= 1.38D-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 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00404 0.00560 0.00666 Eigenvalues --- 0.00906 0.01011 0.01375 0.01423 0.01526 Eigenvalues --- 0.01592 0.01809 0.01891 0.02027 0.02042 Eigenvalues --- 0.02090 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02264 0.02271 0.02331 Eigenvalues --- 0.02400 0.02463 0.02838 0.03750 0.03973 Eigenvalues --- 0.04888 0.05015 0.05059 0.05451 0.05628 Eigenvalues --- 0.05669 0.05893 0.06517 0.06874 0.06965 Eigenvalues --- 0.07662 0.08067 0.08443 0.09252 0.12739 Eigenvalues --- 0.14134 0.15124 0.15467 0.15929 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16013 0.16024 Eigenvalues --- 0.16031 0.16062 0.16086 0.16577 0.17241 Eigenvalues --- 0.17717 0.19224 0.19373 0.20744 0.21894 Eigenvalues --- 0.22459 0.22784 0.23066 0.23687 0.23818 Eigenvalues --- 0.23958 0.24319 0.24794 0.24885 0.24965 Eigenvalues --- 0.25230 0.25484 0.25947 0.26105 0.27089 Eigenvalues --- 0.27662 0.28233 0.29573 0.30805 0.31753 Eigenvalues --- 0.32012 0.32742 0.33270 0.34212 0.34403 Eigenvalues --- 0.34484 0.34514 0.34601 0.34890 0.35349 Eigenvalues --- 0.35373 0.35391 0.35467 0.35548 0.35644 Eigenvalues --- 0.35726 0.35803 0.35944 0.36177 0.36231 Eigenvalues --- 0.36667 0.40387 0.41465 0.42089 0.42420 Eigenvalues --- 0.43023 0.43479 0.44760 0.45418 0.46164 Eigenvalues --- 0.46428 0.46760 0.46864 0.47277 0.47374 Eigenvalues --- 0.47974 0.48428 0.49151 0.49776 0.51195 Eigenvalues --- 0.52214 0.53036 0.54416 0.55381 0.59774 Eigenvalues --- 0.62047 0.63965 1.21892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.84023634D-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= 1.42291710D-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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.399749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992724 -1.522744 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214341 8 7 0 -3.939230 3.410035 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765742 -0.361198 -2.155510 21 6 0 -3.401096 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618272 -0.171817 26 6 0 5.138436 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707047 29 6 0 5.359694 -0.118011 -1.501018 30 6 0 6.491487 0.029280 -0.683885 31 6 0 7.756017 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201206 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752437 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169255 42 1 0 -3.784982 1.870081 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189382 4.403928 -0.904513 45 1 0 5.064075 -0.541238 2.339007 46 1 0 3.254684 -0.530758 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002716 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558724 5.835075 4.799648 2.196660 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432858 5.731664 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059217 6.174949 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163091 11.110874 5.013987 7.064215 28 C 6.062490 10.025483 13.530546 7.443623 8.886500 29 C 6.297767 9.530181 12.338343 6.196635 8.252717 30 C 6.763562 10.392396 13.503957 7.326323 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354516 2.058557 35 H 4.442747 4.959788 6.899099 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878568 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994066 5.760115 4.855169 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884209 6.062071 6.605312 4.668571 3.130949 45 H 4.404762 8.663038 12.625250 6.916927 7.887645 46 H 4.928187 7.581409 10.212789 4.183419 6.531880 47 H 6.755625 10.860830 14.509626 8.450188 9.722267 48 H 7.127438 10.039391 12.483884 6.422477 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296734 0.000000 10 C 3.259823 2.981956 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407594 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254929 12.994704 2.566496 17 C 5.484121 3.630009 4.466133 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602431 4.890579 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512940 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344738 4.069097 26 C 3.742705 7.995436 9.863370 4.835587 6.807122 27 C 2.837662 6.985439 9.108500 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046236 10.219013 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275024 1.169513 9.364057 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752432 5.346221 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754211 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836861 5.197538 15.126458 4.719945 41 H 7.550286 5.199960 5.514554 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288360 3.897817 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605186 4.910160 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386160 8.548174 5.654356 5.009849 47 H 5.844840 9.812497 11.704619 3.497660 8.886344 48 H 4.854029 8.327352 10.559973 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452270 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642765 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688361 8.310193 6.611987 4.721834 27 C 5.227420 6.048119 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434953 7.672369 5.972276 29 C 6.591136 7.328037 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488589 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434095 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628001 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708972 6.203302 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550653 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397162 8.668250 6.865998 48 H 7.061324 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740681 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127704 7.415051 5.157368 4.759230 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982127 28 C 10.336401 10.121126 3.772413 11.691798 11.500018 29 C 9.524603 8.803602 3.759365 10.793571 10.149480 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004163 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728568 4.236823 5.201151 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284649 5.518977 5.551426 38 H 3.973564 2.852634 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620114 7.163355 3.951555 5.120587 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449390 4.657378 8.148060 5.914234 5.172651 45 H 9.207036 9.458919 2.733592 10.582814 10.810106 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927527 4.628973 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029868 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218826 8.242733 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261099 27 C 8.384829 3.777865 9.803627 1.404090 8.289863 28 C 10.114091 4.392372 12.197038 2.426413 10.192599 29 C 9.579975 4.954228 11.045192 2.426793 9.314980 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665633 6.608605 13.464073 4.230118 11.364233 32 H 4.769459 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949335 5.809662 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062914 5.681609 3.225951 39 H 4.610309 7.203581 3.373268 7.386107 4.186553 40 H 4.582586 8.531009 2.162926 10.015068 5.868514 41 H 5.564423 9.384364 2.145002 9.807242 5.253215 42 H 1.081376 6.874889 4.810037 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764177 8.850065 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473756 46 H 7.867663 4.051525 8.926569 2.148256 7.689510 47 H 10.908481 5.048645 13.172174 3.409699 11.036520 48 H 10.017564 5.899584 11.226758 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239926 6.896303 6.477625 7.221724 34 H 6.982065 6.636257 8.247131 7.956015 8.687539 35 H 6.245509 4.596863 7.173879 5.788064 6.985824 36 H 7.692667 6.285048 8.740068 7.524624 8.674384 37 H 6.527864 5.374040 7.590671 6.619822 7.638296 38 H 6.928037 5.497766 7.832148 6.594411 7.693479 39 H 8.741820 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164153 9.507908 12.112661 10.597707 11.862422 42 H 9.277615 8.870307 10.478556 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766346 10.700629 9.689708 10.625698 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715928 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562617 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652465 3.456086 40 H 14.001035 4.537090 6.138491 4.707494 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674317 3.655760 2.544445 6.693074 43 H 6.607494 5.156876 4.585114 5.191552 5.964882 44 H 11.682636 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821787 6.888202 6.745120 46 H 4.593559 5.575373 4.870776 6.225572 3.671758 47 H 2.674581 8.946448 7.721375 9.033268 8.215058 48 H 2.673211 8.049195 7.049605 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121041 4.650283 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716444 2.499066 4.300428 42 H 6.156896 6.977033 4.550173 5.268495 4.182044 43 H 6.855923 5.695875 6.559566 8.255001 9.370538 44 H 7.140490 8.292067 3.747821 4.554814 6.654145 45 H 8.035053 6.819313 7.355206 9.204480 11.168079 46 H 5.409990 4.671059 4.717693 6.090845 9.582365 47 H 9.745503 8.546076 8.813004 10.685999 13.296835 48 H 7.740957 6.969438 6.783088 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423723 7.524012 0.000000 44 H 5.464225 4.165662 9.284381 0.000000 45 H 11.571162 9.171714 2.215137 10.153553 0.000000 46 H 8.520954 8.401657 4.799680 8.142855 4.297928 47 H 13.147462 11.232666 4.669134 11.548953 2.454288 48 H 10.575993 10.632246 6.335563 9.840467 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605517 0.0594128 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 3101.8289800387 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3241 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2263 2149. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000236 -0.000004075 -0.000001998 2 9 -0.000000147 -0.000003002 -0.000001823 3 9 0.000000349 0.000001938 -0.000002290 4 8 0.000000077 0.000001760 0.000000707 5 7 0.000000073 -0.000001493 0.000002761 6 7 0.000000089 -0.000000193 -0.000001260 7 7 -0.000000423 0.000000304 0.000004387 8 7 -0.000000394 -0.000001463 0.000004919 9 7 0.000000169 0.000003301 0.000002286 10 6 0.000000120 0.000000053 -0.000000253 11 6 0.000000045 -0.000000495 -0.000002364 12 6 -0.000000202 -0.000001905 0.000001329 13 6 0.000000234 0.000000567 -0.000000883 14 6 0.000000283 0.000001450 -0.000003744 15 6 -0.000000057 -0.000001371 -0.000001796 16 6 -0.000000111 -0.000001014 -0.000001654 17 6 0.000000091 0.000002583 -0.000000688 18 6 -0.000000124 -0.000001520 -0.000000824 19 6 -0.000000062 -0.000000570 -0.000002238 20 6 0.000000304 0.000003044 -0.000000914 21 6 -0.000000565 -0.000002603 0.000003663 22 6 -0.000000275 -0.000003617 -0.000001267 23 6 0.000000207 0.000001509 -0.000001931 24 6 -0.000000068 -0.000000500 -0.000000214 25 6 -0.000000003 -0.000000160 0.000005535 26 6 -0.000000115 -0.000001698 0.000000216 27 6 0.000000149 0.000001732 0.000000032 28 6 -0.000000085 -0.000000727 0.000000727 29 6 0.000000258 0.000002717 0.000000754 30 6 0.000000104 0.000001485 0.000001089 31 6 0.000000106 0.000002457 0.000001762 32 1 -0.000000030 -0.000001736 -0.000003125 33 1 -0.000000234 -0.000001952 0.000001962 34 1 -0.000000334 -0.000003365 0.000000557 35 1 0.000000353 0.000002717 -0.000002956 36 1 0.000000325 0.000002071 -0.000004140 37 1 0.000000305 0.000001043 -0.000005227 38 1 0.000000056 0.000001922 0.000002143 39 1 0.000000343 0.000003794 0.000000113 40 1 -0.000000019 -0.000001805 -0.000002781 41 1 0.000000444 0.000004655 -0.000000772 42 1 -0.000000471 -0.000004068 0.000002708 43 1 -0.000000386 -0.000004917 -0.000001095 44 1 -0.000000197 0.000001191 0.000006755 45 1 -0.000000290 -0.000003403 0.000000007 46 1 0.000000227 0.000002646 -0.000000228 47 1 -0.000000204 -0.000001683 0.000001138 48 1 0.000000320 0.000004399 0.000000915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006755 RMS 0.000002002 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 0.000000037 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 DE= 3.37D-11 DEPred=-1.40D-12 R=-2.40D+01 Trust test=-2.40D+01 RLast= 1.70D-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 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00401 0.00560 0.00666 Eigenvalues --- 0.00906 0.01010 0.01374 0.01422 0.01525 Eigenvalues --- 0.01592 0.01809 0.01891 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02334 Eigenvalues --- 0.02402 0.02464 0.02831 0.03742 0.03974 Eigenvalues --- 0.04890 0.05016 0.05081 0.05451 0.05629 Eigenvalues --- 0.05669 0.05893 0.06525 0.06869 0.06963 Eigenvalues --- 0.07665 0.08091 0.08438 0.09254 0.12738 Eigenvalues --- 0.14147 0.15127 0.15461 0.15930 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16014 0.16024 Eigenvalues --- 0.16035 0.16058 0.16089 0.16593 0.17241 Eigenvalues --- 0.17736 0.19231 0.19380 0.20737 0.21893 Eigenvalues --- 0.22453 0.22796 0.23072 0.23692 0.23827 Eigenvalues --- 0.23972 0.24319 0.24789 0.24899 0.24966 Eigenvalues --- 0.25229 0.25478 0.25957 0.26106 0.27103 Eigenvalues --- 0.27638 0.28257 0.29574 0.30790 0.31727 Eigenvalues --- 0.32017 0.32748 0.33286 0.34227 0.34401 Eigenvalues --- 0.34484 0.34514 0.34602 0.34893 0.35346 Eigenvalues --- 0.35373 0.35391 0.35465 0.35548 0.35637 Eigenvalues --- 0.35717 0.35808 0.35912 0.36185 0.36236 Eigenvalues --- 0.36664 0.40440 0.41470 0.42089 0.42397 Eigenvalues --- 0.43016 0.43482 0.44668 0.45433 0.46162 Eigenvalues --- 0.46565 0.46761 0.46870 0.47328 0.47407 Eigenvalues --- 0.47993 0.48461 0.49048 0.49748 0.50880 Eigenvalues --- 0.52147 0.53043 0.54365 0.55393 0.59847 Eigenvalues --- 0.62007 0.64066 1.21894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-8.27061035D-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= 1.42355502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000167 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 3.31764 0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 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-0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-5.466553D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561806 -1.048579 1.718495 3 9 0 -6.947584 -0.992723 -1.522746 4 8 0 -0.807697 0.399014 -1.193993 5 7 0 -2.257705 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214339 8 7 0 -3.939232 3.410034 0.846565 9 7 0 8.794855 0.585935 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824890 0.434461 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120703 20 6 0 -4.765740 -0.361197 -2.155511 21 6 0 -3.401098 2.371495 1.469982 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189382 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171815 26 6 0 5.138436 -0.425222 1.262304 27 6 0 4.132662 -0.416416 -0.933226 28 6 0 6.369843 -0.126805 0.707046 29 6 0 5.359694 -0.118014 -1.501019 30 6 0 6.491488 0.029279 -0.683886 31 6 0 7.756017 0.335140 -1.261148 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756461 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752438 -2.573015 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717908 0.173093 -2.524418 40 1 0 -5.975970 -1.371750 0.871467 41 1 0 -5.105672 -0.184811 -3.169256 42 1 0 -3.784984 1.870078 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403928 -0.904511 45 1 0 5.064074 -0.541233 2.339007 46 1 0 3.254685 -0.530763 -1.559478 47 1 0 7.242893 -0.012552 1.340620 48 1 0 5.451959 0.002711 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382690 8.719705 3.123456 4.945676 7 N 5.805217 4.562994 6.340328 2.859709 1.361132 8 N 6.986945 4.558721 5.835074 4.799648 2.196661 9 N 9.349024 12.934205 15.822836 9.619665 11.442434 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292046 9.970899 4.342447 5.733424 19 C 6.533629 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432855 5.731662 4.208702 1.345602 22 C 1.710305 6.015474 10.141505 5.029914 5.801322 23 C 7.481531 3.594867 1.344255 4.997549 4.858817 24 C 3.975477 7.679929 11.131444 5.174369 6.777576 25 C 6.931790 5.059215 6.174948 4.064701 2.089932 26 C 4.687577 8.734466 12.415733 6.486082 7.792605 27 C 4.985272 8.163093 11.110874 5.013988 7.064217 28 C 6.062490 10.025485 13.530545 7.443622 8.886500 29 C 6.297767 9.530183 12.338342 6.196636 8.252719 30 C 6.763562 10.392397 13.503956 7.326323 9.100904 31 C 8.182227 11.784994 14.765756 8.564216 10.371459 32 H 2.792819 2.384304 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959790 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431602 3.125272 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097475 4.559353 6.328688 0.973982 2.528177 39 H 6.397339 4.495214 4.500293 2.338797 3.878568 40 H 6.954768 2.578775 2.611503 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766036 5.400586 42 H 5.638767 2.994062 5.760113 4.855168 2.130651 43 H 2.443806 6.819550 11.099640 6.059363 6.590230 44 H 7.884209 6.062069 6.605311 4.668572 3.130949 45 H 4.404762 8.663039 12.625249 6.916925 7.887643 46 H 4.928187 7.581411 10.212788 4.183421 6.531883 47 H 6.755625 10.860831 14.509626 8.450186 9.722266 48 H 7.127438 10.039393 12.483883 6.422478 8.675732 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152585 13.296736 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477482 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254927 12.994705 2.566497 17 C 5.484120 3.630010 4.466133 12.256974 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697662 14.281078 3.858724 20 C 6.819302 4.602431 4.890578 13.600097 3.841659 21 C 6.177927 2.211268 1.325443 12.736135 3.512939 22 C 2.318919 6.444851 7.937456 7.764791 4.748047 23 C 7.395724 5.194969 4.979740 14.531319 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995435 9.863370 4.835587 6.807122 27 C 2.837662 6.985442 9.108503 4.835859 5.723332 28 C 4.879160 8.940842 10.899803 3.515417 7.935565 29 C 4.222148 8.046239 10.219016 3.514426 7.023802 30 C 5.079201 8.971197 11.071210 2.592825 8.038239 31 C 6.469308 10.144708 12.275026 1.169513 9.364057 32 H 3.324370 4.945809 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015370 2.759894 37 H 3.183342 6.417065 7.837780 10.016326 3.494640 38 H 3.848788 2.036295 4.122886 9.902821 1.933741 39 H 5.242533 3.558283 4.830418 11.547096 2.716357 40 H 7.615015 5.836860 5.197536 15.126459 4.719946 41 H 7.550285 5.199961 5.514554 13.995440 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264593 8.659050 7.723976 5.755724 44 H 7.321918 2.102271 2.148572 12.605188 4.910161 45 H 4.100924 8.244090 9.944818 5.638846 7.038071 46 H 2.461414 6.386164 8.548178 5.654356 5.009850 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327356 10.559977 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897545 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503116 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842573 20 C 4.741724 4.805134 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688361 8.310192 6.611988 4.721834 27 C 5.227420 6.048121 7.132713 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672369 5.972276 29 C 6.591136 7.328039 8.411497 6.556730 5.516242 30 C 7.549566 8.156140 9.488589 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952618 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893705 2.131753 3.595024 4.909761 40 H 5.172842 5.056532 3.427960 5.628002 6.493903 41 H 5.621987 5.717848 3.426282 5.354811 7.007439 42 H 4.941576 2.866060 3.708970 6.203300 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234809 7.034328 45 H 6.337475 6.752515 8.532345 6.954550 4.842739 46 H 4.582764 5.550656 6.334039 4.472173 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061323 7.840235 8.701614 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391155 8.125716 2.427414 0.000000 21 C 3.402779 4.126545 6.926038 4.114577 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779573 1.463864 9.288005 9.147658 25 C 4.568023 4.127705 7.415051 5.157366 4.759230 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197249 7.624018 2.482351 9.483590 8.982126 28 C 10.336402 10.121124 3.772413 11.691798 11.500017 29 C 9.524604 8.803602 3.759365 10.793572 10.149479 30 C 10.525341 9.993541 4.270568 11.838789 11.359724 31 C 11.874448 11.218541 5.693868 13.172443 12.572955 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134311 4.466916 3.700739 5.457660 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777136 4.084894 5.553130 4.932386 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284650 5.518977 5.551424 38 H 3.973563 2.852632 4.935233 5.020434 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412984 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308716 4.620113 7.163355 3.951553 5.120586 43 H 7.563249 8.271766 2.221501 8.916543 9.540225 44 H 5.449389 4.657379 8.148061 5.914232 5.172651 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471046 6.707828 2.674929 8.705124 8.044329 47 H 11.248275 11.131467 4.647436 12.615586 12.512064 48 H 9.896468 8.927527 4.628973 11.106119 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029870 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261099 27 C 8.384831 3.777865 9.803627 1.404090 8.289865 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579978 4.954228 11.045192 2.426793 9.314982 30 C 10.391745 5.209732 12.190229 2.806806 10.224741 31 C 11.665635 6.608605 13.464072 4.230118 11.364235 32 H 4.769459 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436697 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504633 36 H 5.949334 5.809662 4.297976 6.363904 6.447487 37 H 6.865244 4.714025 5.933219 5.295284 7.529929 38 H 3.739665 5.586828 5.062912 5.681609 3.225951 39 H 4.610309 7.203580 3.373267 7.386106 4.186554 40 H 4.582583 8.531010 2.162926 10.015069 5.868512 41 H 5.564423 9.384363 2.145002 9.807241 5.253215 42 H 1.081376 6.874889 4.810035 8.375843 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473754 46 H 7.867666 4.051525 8.926569 2.148256 7.689515 47 H 10.908481 5.048645 13.172174 3.409699 11.036518 48 H 10.017567 5.899584 11.226757 3.410457 9.563206 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239929 6.896303 6.477627 7.221725 34 H 6.982065 6.636259 8.247132 7.956017 8.687540 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527865 5.374039 7.590672 6.619821 7.638296 38 H 6.928037 5.497768 7.832147 6.594413 7.693480 39 H 8.741818 7.057600 9.649845 8.147376 9.392614 40 H 11.161482 10.312808 12.409513 11.648941 12.641974 41 H 11.164151 9.507906 12.112660 10.597706 11.862420 42 H 9.277615 8.870309 10.478557 10.118851 10.871320 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766349 10.700629 9.689711 10.625700 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880726 4.030837 2.562619 3.493846 3.465919 39 H 10.551077 4.312861 4.500885 4.652465 3.456084 40 H 14.001035 4.537091 6.138491 4.707494 6.436129 41 H 13.012851 5.811813 6.567229 6.203825 5.484710 42 H 12.189148 4.674316 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585113 5.191553 5.964882 44 H 11.682638 6.870284 4.781460 5.187375 7.118570 45 H 4.579924 6.829619 5.821785 6.888202 6.745121 46 H 4.593559 5.575373 4.870780 6.225575 3.671757 47 H 2.674581 8.946448 7.721374 9.033268 8.215058 48 H 2.673211 8.049195 7.049608 8.558212 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650281 2.379670 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156894 6.977032 4.550173 5.268495 4.182041 43 H 6.855923 5.695875 6.559566 8.254999 9.370539 44 H 7.140490 8.292067 3.747821 4.554816 6.654143 45 H 8.035053 6.819315 7.355205 9.204478 11.168080 46 H 5.409989 4.671057 4.717696 6.090844 9.582366 47 H 9.745503 8.546077 8.813003 10.685997 13.296836 48 H 7.740955 6.969436 6.783090 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571160 9.171714 2.215137 10.153551 0.000000 46 H 8.520953 8.401660 4.799680 8.142860 4.297929 47 H 13.147460 11.232666 4.669134 11.548952 2.454288 48 H 10.575991 10.632249 6.335563 9.840471 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289517023 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2067 96. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2390 718. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.91D-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 -0.000000237 -0.000004094 -0.000002014 2 9 -0.000000154 -0.000003001 -0.000001942 3 9 0.000000265 0.000001927 -0.000002324 4 8 0.000000142 0.000001831 0.000000708 5 7 -0.000000253 -0.000001534 0.000002997 6 7 0.000000040 -0.000000260 -0.000001249 7 7 -0.000000189 0.000000192 0.000004349 8 7 -0.000000356 -0.000001682 0.000005107 9 7 0.000000205 0.000003295 0.000002272 10 6 0.000000012 0.000000038 -0.000000260 11 6 0.000000052 -0.000000492 -0.000002331 12 6 -0.000000201 -0.000001882 0.000001301 13 6 0.000000070 0.000000541 -0.000000787 14 6 0.000000277 0.000001458 -0.000003745 15 6 -0.000000056 -0.000001338 -0.000001829 16 6 -0.000000030 -0.000000962 -0.000001706 17 6 0.000000215 0.000002576 -0.000000565 18 6 -0.000000071 -0.000001471 -0.000000846 19 6 0.000000038 -0.000000568 -0.000002179 20 6 0.000000301 0.000003072 -0.000001020 21 6 -0.000000413 -0.000002566 0.000003519 22 6 -0.000000266 -0.000003621 -0.000001247 23 6 0.000000188 0.000001477 -0.000001831 24 6 -0.000000043 -0.000000488 -0.000000201 25 6 -0.000000146 0.000000014 0.000005449 26 6 -0.000000155 -0.000001693 0.000000195 27 6 0.000000140 0.000001712 0.000000070 28 6 -0.000000096 -0.000000729 0.000000824 29 6 0.000000202 0.000002693 0.000000704 30 6 0.000000110 0.000001484 0.000001077 31 6 0.000000091 0.000002475 0.000001763 32 1 -0.000000023 -0.000001725 -0.000003135 33 1 -0.000000250 -0.000001959 0.000001946 34 1 -0.000000311 -0.000003359 0.000000528 35 1 0.000000348 0.000002708 -0.000002954 36 1 0.000000348 0.000002071 -0.000004131 37 1 0.000000306 0.000001047 -0.000005226 38 1 0.000000081 0.000001899 0.000002157 39 1 0.000000321 0.000003788 0.000000094 40 1 -0.000000025 -0.000001804 -0.000002789 41 1 0.000000425 0.000004659 -0.000000803 42 1 -0.000000425 -0.000003987 0.000002611 43 1 -0.000000370 -0.000004915 -0.000001090 44 1 -0.000000191 0.000001207 0.000006725 45 1 -0.000000287 -0.000003414 -0.000000007 46 1 0.000000235 0.000002658 -0.000000229 47 1 -0.000000191 -0.000001688 0.000001131 48 1 0.000000325 0.000004411 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006725 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000011 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= 5.71D-06 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 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00405 0.00560 0.00667 Eigenvalues --- 0.00905 0.01010 0.01375 0.01422 0.01526 Eigenvalues --- 0.01592 0.01809 0.01892 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02333 Eigenvalues --- 0.02401 0.02464 0.02836 0.03751 0.03976 Eigenvalues --- 0.04890 0.05014 0.05065 0.05452 0.05629 Eigenvalues --- 0.05669 0.05895 0.06538 0.06864 0.06967 Eigenvalues --- 0.07669 0.08089 0.08439 0.09253 0.12737 Eigenvalues --- 0.14140 0.15144 0.15462 0.15930 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16014 0.16023 Eigenvalues --- 0.16033 0.16058 0.16095 0.16604 0.17239 Eigenvalues --- 0.17727 0.19230 0.19380 0.20740 0.21893 Eigenvalues --- 0.22453 0.22802 0.23071 0.23699 0.23821 Eigenvalues --- 0.23973 0.24320 0.24781 0.24902 0.24966 Eigenvalues --- 0.25230 0.25470 0.25962 0.26110 0.27123 Eigenvalues --- 0.27665 0.28268 0.29580 0.30806 0.31706 Eigenvalues --- 0.32018 0.32747 0.33288 0.34234 0.34397 Eigenvalues --- 0.34484 0.34510 0.34602 0.34894 0.35343 Eigenvalues --- 0.35374 0.35390 0.35460 0.35548 0.35628 Eigenvalues --- 0.35704 0.35799 0.35887 0.36184 0.36241 Eigenvalues --- 0.36667 0.40463 0.41464 0.42067 0.42401 Eigenvalues --- 0.43099 0.43493 0.44665 0.45428 0.46144 Eigenvalues --- 0.46612 0.46762 0.46890 0.47330 0.47383 Eigenvalues --- 0.47947 0.48469 0.49059 0.49818 0.50828 Eigenvalues --- 0.52161 0.53042 0.54359 0.55400 0.59841 Eigenvalues --- 0.61971 0.63948 1.21876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.26751854D-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= 1.41733948D-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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 0.00000 0.00000 1.86459 A10 1.89862 -0.00000 0.00000 -0.00000 -0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 0.00000 0.00000 1.95795 A17 1.84966 -0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 0.00000 0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 -0.00000 0.00000 -0.00000 -0.00000 1.92704 A33 1.89477 0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 0.00000 0.00000 0.00000 0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 -0.00000 0.00000 -0.00000 -0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A45 2.00122 0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 -0.00000 0.00000 -0.00000 -0.00000 2.08213 A47 2.19982 -0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 -0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 -0.00000 0.00000 0.00000 0.00000 2.13640 A56 2.21555 0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 -0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 -0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00802 0.00000 0.00000 0.00000 0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 0.00000 0.00000 0.00000 0.00000 -2.88026 D6 -0.80518 0.00000 0.00000 0.00000 0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 0.00000 0.00000 1.31762 D8 3.00435 -0.00000 0.00000 -0.00000 -0.00000 3.00435 D9 0.01581 -0.00000 0.00000 -0.00000 -0.00000 0.01581 D10 -1.03727 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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=-2.438726D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455155 2.590412 2 9 0 -3.561804 -1.048580 1.718496 3 9 0 -6.947586 -0.992723 -1.522742 4 8 0 -0.807697 0.399012 -1.193995 5 7 0 -2.257704 1.996760 0.867591 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031127 2.790963 -0.214344 8 7 0 -3.939229 3.410036 0.846560 9 7 0 8.794854 0.585939 -1.736203 10 6 0 -1.524002 -0.145535 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428953 0.829412 1.090658 13 6 0 -2.985893 -0.386699 -0.485008 14 6 0 -0.760188 -2.410557 -0.969975 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824891 0.434462 17 6 0 -3.439157 -0.162285 -1.786838 18 6 0 2.690546 -0.894717 1.029833 19 6 0 -5.271810 -1.035795 0.120706 20 6 0 -4.765743 -0.361198 -2.155508 21 6 0 -3.401096 2.371498 1.469979 22 6 0 2.418682 -1.092749 2.364822 23 6 0 -5.660265 -0.796008 -1.189379 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068962 3.618271 -0.171820 26 6 0 5.138437 -0.425228 1.262305 27 6 0 4.132660 -0.416408 -0.933225 28 6 0 6.369843 -0.126811 0.707046 29 6 0 5.359692 -0.118005 -1.501017 30 6 0 6.491487 0.029281 -0.683885 31 6 0 7.756017 0.335143 -1.261146 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389165 1.150147 1.201206 34 1 0 -1.756461 0.368728 2.023413 35 1 0 -0.120668 -1.965497 -1.733655 36 1 0 -1.752438 -2.573017 -1.398519 37 1 0 -0.343009 -3.381461 -0.694082 38 1 0 -1.068245 1.334966 -1.262876 39 1 0 -2.717910 0.173093 -2.524417 40 1 0 -5.975969 -1.371751 0.871470 41 1 0 -5.105675 -0.184811 -3.169253 42 1 0 -3.784981 1.870083 2.347811 43 1 0 3.092951 -1.056324 3.208599 44 1 0 -3.189381 4.403926 -0.904518 45 1 0 5.064077 -0.541247 2.339007 46 1 0 3.254682 -0.530750 -1.559477 47 1 0 7.242894 -0.012564 1.340620 48 1 0 5.451956 0.002726 -2.575247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497245 4.261834 6.304223 0.000000 5 N 4.899541 3.420352 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945674 7 N 5.805218 4.562996 6.340328 2.859707 1.361132 8 N 6.986946 4.558726 5.835074 4.799647 2.196661 9 N 9.349024 12.934203 15.822837 9.619664 11.442430 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.503000 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371789 2.818886 5.004362 15 C 1.755617 4.177253 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143495 4.581414 21 C 5.764914 3.432860 5.731662 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801323 23 C 7.481530 3.594867 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777574 25 C 6.931791 5.059218 6.174948 4.064700 2.089932 26 C 4.687576 8.734464 12.415735 6.486084 7.792607 27 C 4.985272 8.163090 11.110874 5.013985 7.064210 28 C 6.062490 10.025483 13.530546 7.443624 8.886501 29 C 6.297767 9.530180 12.338342 6.196633 8.252712 30 C 6.763562 10.392395 13.503957 7.326323 9.100900 31 C 8.182227 11.784991 14.765757 8.564215 10.371456 32 H 2.792819 2.384301 6.103115 3.303376 4.044294 33 H 3.169201 3.894564 7.417861 2.544869 2.078338 34 H 3.161208 2.315384 6.432460 3.354517 2.058557 35 H 4.442747 4.959788 6.899100 2.520743 5.199316 36 H 4.846250 3.913246 5.431604 3.125271 5.125759 37 H 3.964936 4.650108 7.072000 3.841591 5.918626 38 H 5.097476 4.559354 6.328690 0.973982 2.528176 39 H 6.397341 4.495214 4.500293 2.338798 3.878566 40 H 6.954766 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400584 42 H 5.638769 2.994068 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059364 6.590231 44 H 7.884211 6.062073 6.605311 4.668570 3.130949 45 H 4.404762 8.663039 12.625251 6.916929 7.887649 46 H 4.928187 7.581407 10.212788 4.183415 6.531873 47 H 6.755625 10.860830 14.509627 8.450189 9.722268 48 H 7.127438 10.039390 12.483883 6.422473 8.675722 6 7 8 9 10 6 N 0.000000 7 N 5.282717 0.000000 8 N 7.125259 2.269277 0.000000 9 N 7.620596 11.152581 13.296731 0.000000 10 C 3.259822 2.981956 4.402457 10.472506 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662317 2.431733 3.608419 10.610215 1.545996 13 C 4.680624 3.329020 4.134865 11.886863 1.529506 14 C 2.976566 5.407594 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139648 4.254930 12.994704 2.566497 17 C 5.484121 3.630008 4.466131 12.256975 2.548596 18 C 1.378003 6.117713 7.906858 6.863372 4.428594 19 C 6.873237 5.025770 4.697664 14.281078 3.858724 20 C 6.819303 4.602430 4.890577 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736130 3.512940 22 C 2.318919 6.444852 7.937457 7.764790 4.748048 23 C 7.395724 5.194969 4.979741 14.531320 4.325136 24 C 2.452756 6.938891 8.891450 5.399630 5.567889 25 C 6.594339 1.327911 1.355664 12.344734 4.069096 26 C 3.742705 7.995437 9.863372 4.835587 6.807123 27 C 2.837662 6.985434 9.108495 4.835859 5.723329 28 C 4.879160 8.940843 10.899803 3.515417 7.935566 29 C 4.222148 8.046231 10.219008 3.514426 7.023799 30 C 5.079201 8.971193 11.071206 2.592825 8.038238 31 C 6.469308 10.144704 12.275021 1.169513 9.364056 32 H 3.324371 4.945808 5.917141 10.938254 2.137545 33 H 3.113498 2.718842 4.223248 9.658826 2.161911 34 H 4.068052 3.309112 3.924158 11.203220 2.202348 35 H 2.752433 5.346220 7.080626 9.273423 2.816528 36 H 4.023741 5.500202 6.754210 11.015371 2.759894 37 H 3.183343 6.417064 7.837780 10.016327 3.494640 38 H 3.848786 2.036293 4.122885 9.902819 1.933741 39 H 5.242535 3.558280 4.830415 11.547098 2.716357 40 H 7.615014 5.836862 5.197539 15.126458 4.719945 41 H 7.550287 5.199959 5.514551 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288358 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321916 2.102271 2.148572 12.605182 4.910160 45 H 4.100924 8.244097 9.944825 5.638846 7.038074 46 H 2.461414 6.386152 8.548166 5.654356 5.009846 47 H 5.844840 9.812500 11.704621 3.497660 8.886345 48 H 4.854029 8.327344 10.559966 3.495583 7.401765 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175414 3.077244 1.395180 3.820194 4.503115 17 C 3.562042 3.647515 1.396629 3.591499 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652938 6.155772 21 C 4.798734 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073909 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598262 3.472926 4.018055 6.504941 6.180488 26 C 6.160056 6.688363 8.310193 6.611987 4.721834 27 C 5.227420 6.048116 7.132712 5.283743 4.132021 28 C 7.355787 7.866559 9.434953 7.672369 5.972276 29 C 6.591136 7.328034 8.411496 6.556732 5.516242 30 C 7.549566 8.156138 9.488589 7.656465 6.313080 31 C 8.920984 9.494154 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186919 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595026 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717847 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708971 6.203302 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458192 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752519 8.532347 6.954548 4.842739 46 H 4.582764 5.550648 6.334036 4.472177 3.733834 47 H 8.292708 8.716212 10.397163 8.668250 6.865998 48 H 7.061323 7.840228 8.701612 6.855040 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391155 8.125717 2.427414 0.000000 21 C 3.402781 4.126543 6.926037 4.114579 4.740680 22 C 6.650013 7.239912 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779575 1.463864 9.288004 9.147659 25 C 4.568025 4.127703 7.415050 5.157368 4.759228 26 C 9.124218 9.107224 2.503324 10.490437 10.477514 27 C 8.197247 7.624018 2.482351 9.483589 8.982126 28 C 10.336402 10.121127 3.772413 11.691798 11.500019 29 C 9.524602 8.803602 3.759365 10.793570 10.149479 30 C 10.525340 9.993543 4.270568 11.838788 11.359726 31 C 11.874447 11.218543 5.693868 13.172443 12.572956 32 H 2.772248 3.861891 4.307416 4.004163 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728569 4.236822 5.201149 35 H 4.536969 3.777138 4.084894 5.553131 4.932388 36 H 3.346397 2.967734 5.334200 4.130021 3.813815 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852634 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681078 1.082752 3.412985 41 H 3.841453 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620112 7.163354 3.951555 5.120585 43 H 7.563248 8.271767 2.221501 8.916542 9.540226 44 H 5.449390 4.657377 8.148060 5.914234 5.172649 45 H 9.207037 9.458921 2.733592 10.582816 10.810108 46 H 7.471043 6.707827 2.674929 8.705122 8.044328 47 H 11.248276 11.131470 4.647436 12.615586 12.512067 48 H 9.896465 8.927525 4.628972 11.106117 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712656 8.831182 0.000000 24 C 8.029867 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242731 0.000000 26 C 8.988238 3.009683 11.079719 1.404624 9.261101 27 C 8.384824 3.777865 9.803626 1.404090 8.289857 28 C 10.114092 4.392372 12.197039 2.426413 10.192600 29 C 9.579971 4.954228 11.045192 2.426793 9.314973 30 C 10.391742 5.209732 12.190230 2.806806 10.224737 31 C 11.665631 6.608605 13.464073 4.230118 11.364230 32 H 4.769460 4.220625 4.865834 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774092 3.893347 34 H 2.649944 4.436698 5.188288 6.039497 4.135365 35 H 6.311418 4.899745 5.687801 4.867307 6.504631 36 H 5.949335 5.809662 4.297978 6.363905 6.447486 37 H 6.865245 4.714024 5.933220 5.295285 7.529928 38 H 3.739664 5.586829 5.062914 5.681608 3.225950 39 H 4.610307 7.203582 3.373268 7.386108 4.186551 40 H 4.582586 8.531008 2.162926 10.015067 5.868515 41 H 5.564421 9.384364 2.145002 9.807242 5.253213 42 H 1.081376 6.874889 4.810036 8.375841 3.149188 43 H 7.546218 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506021 5.764177 8.850064 1.081018 45 H 8.994355 2.702394 11.292737 2.164377 9.473761 46 H 7.867656 4.051525 8.926568 2.148256 7.689501 47 H 10.908483 5.048645 13.172175 3.409699 11.036522 48 H 10.017557 5.899584 11.226757 3.410457 9.563193 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517485 8.391148 33 H 5.748036 5.239922 6.896304 6.477621 7.221723 34 H 6.982067 6.636255 8.247133 7.956013 8.687538 35 H 6.245509 4.596865 7.173878 5.788065 6.985825 36 H 7.692667 6.285049 8.740068 7.524625 8.674385 37 H 6.527863 5.374043 7.590671 6.619825 7.638298 38 H 6.928039 5.497763 7.832149 6.594408 7.693478 39 H 8.741821 7.057600 9.649848 8.147377 9.392616 40 H 11.161481 10.312806 12.409512 11.648939 12.641973 41 H 11.164154 9.507907 12.112663 10.597707 11.862422 42 H 9.277616 8.870303 10.478557 10.118845 10.871317 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766340 10.700630 9.689702 10.625695 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548181 3.310838 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288675 4.715929 0.000000 36 H 9.944193 2.495889 4.741206 4.512593 1.773153 37 H 8.929105 2.486822 4.912200 4.842162 1.770622 38 H 8.880723 4.030837 2.562618 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652464 3.456087 40 H 14.001034 4.537089 6.138491 4.707493 6.436129 41 H 13.012853 5.811814 6.567229 6.203824 5.484713 42 H 12.189145 4.674318 3.655760 2.544445 6.693074 43 H 6.607495 5.156875 4.585114 5.191554 5.964882 44 H 11.682632 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821790 6.888206 6.745120 46 H 4.593559 5.575373 4.870770 6.225569 3.671760 47 H 2.674581 8.946448 7.721377 9.033271 8.215057 48 H 2.673211 8.049195 7.049600 8.558207 5.969616 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121042 4.650283 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156895 6.977034 4.550172 5.268494 4.182044 43 H 6.855923 5.695875 6.559567 8.255001 9.370537 44 H 7.140489 8.292066 3.747820 4.554812 6.654146 45 H 8.035052 6.819312 7.355209 9.204482 11.168079 46 H 5.409992 4.671064 4.717687 6.090842 9.582364 47 H 9.745502 8.546075 8.813006 10.686001 13.296836 48 H 7.740958 6.969442 6.783082 8.171801 12.015261 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464222 4.165662 9.284382 0.000000 45 H 11.571163 9.171718 2.215137 10.153558 0.000000 46 H 8.520952 8.401652 4.799680 8.142846 4.297928 47 H 13.147464 11.232668 4.669134 11.548956 2.454288 48 H 10.575992 10.632240 6.335563 9.840457 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605517 0.0594128 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 3101.8289842922 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 2598. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2406 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1270 576. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000309 -0.000004091 -0.000002062 2 9 -0.000000210 -0.000002961 -0.000002048 3 9 0.000000167 0.000001916 -0.000002354 4 8 0.000000104 0.000001790 0.000000702 5 7 -0.000000368 -0.000001576 0.000003221 6 7 -0.000000095 -0.000000249 -0.000001159 7 7 -0.000000110 0.000000084 0.000004363 8 7 -0.000000285 -0.000001711 0.000005087 9 7 0.000000148 0.000003293 0.000002295 10 6 -0.000000045 -0.000000009 -0.000000235 11 6 0.000000086 -0.000000472 -0.000002255 12 6 -0.000000198 -0.000001845 0.000001306 13 6 -0.000000025 0.000000504 -0.000000847 14 6 0.000000277 0.000001464 -0.000003741 15 6 -0.000000024 -0.000001362 -0.000001893 16 6 0.000000094 -0.000000955 -0.000001704 17 6 0.000000367 0.000002566 -0.000000376 18 6 -0.000000029 -0.000001488 -0.000000960 19 6 0.000000122 -0.000000569 -0.000002085 20 6 0.000000326 0.000003097 -0.000001115 21 6 -0.000000260 -0.000002575 0.000003362 22 6 -0.000000242 -0.000003618 -0.000001197 23 6 0.000000193 0.000001469 -0.000001792 24 6 -0.000000018 -0.000000490 -0.000000213 25 6 -0.000000372 0.000000191 0.000005490 26 6 -0.000000177 -0.000001703 0.000000178 27 6 0.000000125 0.000001719 0.000000099 28 6 -0.000000118 -0.000000749 0.000000908 29 6 0.000000122 0.000002690 0.000000673 30 6 0.000000033 0.000001468 0.000001109 31 6 0.000000297 0.000002508 0.000001676 32 1 0.000000015 -0.000001713 -0.000003174 33 1 -0.000000257 -0.000001958 0.000001955 34 1 -0.000000292 -0.000003319 0.000000482 35 1 0.000000342 0.000002698 -0.000002952 36 1 0.000000359 0.000002068 -0.000004133 37 1 0.000000303 0.000001046 -0.000005239 38 1 0.000000074 0.000001903 0.000002128 39 1 0.000000310 0.000003796 0.000000076 40 1 -0.000000050 -0.000001806 -0.000002799 41 1 0.000000407 0.000004659 -0.000000822 42 1 -0.000000421 -0.000003983 0.000002587 43 1 -0.000000344 -0.000004911 -0.000001055 44 1 -0.000000169 0.000001199 0.000006724 45 1 -0.000000280 -0.000003399 -0.000000005 46 1 0.000000246 0.000002652 -0.000000229 47 1 -0.000000171 -0.000001675 0.000001128 48 1 0.000000346 0.000004408 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000031 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= 1.32D-05 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 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00401 0.00561 0.00665 Eigenvalues --- 0.00907 0.01011 0.01374 0.01420 0.01525 Eigenvalues --- 0.01592 0.01809 0.01892 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02333 Eigenvalues --- 0.02402 0.02464 0.02830 0.03741 0.03975 Eigenvalues --- 0.04890 0.05014 0.05101 0.05450 0.05628 Eigenvalues --- 0.05669 0.05896 0.06540 0.06861 0.06967 Eigenvalues --- 0.07669 0.08095 0.08438 0.09254 0.12735 Eigenvalues --- 0.14137 0.15129 0.15465 0.15930 0.15998 Eigenvalues --- 0.16003 0.16006 0.16009 0.16014 0.16024 Eigenvalues --- 0.16027 0.16060 0.16096 0.16579 0.17237 Eigenvalues --- 0.17746 0.19230 0.19384 0.20733 0.21895 Eigenvalues --- 0.22456 0.22795 0.23063 0.23700 0.23846 Eigenvalues --- 0.23969 0.24317 0.24786 0.24892 0.24965 Eigenvalues --- 0.25228 0.25473 0.25953 0.26120 0.27121 Eigenvalues --- 0.27667 0.28287 0.29582 0.30805 0.31886 Eigenvalues --- 0.32035 0.32733 0.33277 0.34239 0.34399 Eigenvalues --- 0.34484 0.34507 0.34603 0.34895 0.35324 Eigenvalues --- 0.35374 0.35391 0.35451 0.35548 0.35627 Eigenvalues --- 0.35698 0.35809 0.35876 0.36187 0.36239 Eigenvalues --- 0.36665 0.40559 0.41468 0.42014 0.42429 Eigenvalues --- 0.43196 0.43485 0.44759 0.45434 0.46138 Eigenvalues --- 0.46590 0.46762 0.46909 0.47326 0.47346 Eigenvalues --- 0.47906 0.48452 0.49132 0.49898 0.50953 Eigenvalues --- 0.52246 0.53042 0.54458 0.55401 0.59750 Eigenvalues --- 0.62081 0.63977 1.21901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.15792621D-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= 1.42279938D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000508 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 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0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 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=-5.797697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561806 -1.048578 1.718495 3 9 0 -6.947584 -0.992723 -1.522746 4 8 0 -0.807697 0.399014 -1.193993 5 7 0 -2.257706 1.996759 0.867595 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790965 -0.214338 8 7 0 -3.939232 3.410033 0.846565 9 7 0 8.794856 0.585934 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090660 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439155 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120703 20 6 0 -4.765740 -0.361197 -2.155511 21 6 0 -3.401098 2.371495 1.469983 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189382 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618272 -0.171814 26 6 0 5.138435 -0.425221 1.262304 27 6 0 4.132662 -0.416417 -0.933226 28 6 0 6.369843 -0.126804 0.707046 29 6 0 5.359695 -0.118015 -1.501019 30 6 0 6.491488 0.029279 -0.683886 31 6 0 7.756018 0.335140 -1.261148 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756460 0.368726 2.023414 35 1 0 -0.120668 -1.965494 -1.733656 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343007 -3.381459 -0.694083 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717907 0.173093 -2.524418 40 1 0 -5.975970 -1.371749 0.871467 41 1 0 -5.105672 -0.184811 -3.169256 42 1 0 -3.784984 1.870077 2.347813 43 1 0 3.092951 -1.056322 3.208598 44 1 0 -3.189384 4.403928 -0.904509 45 1 0 5.064074 -0.541231 2.339007 46 1 0 3.254685 -0.530765 -1.559479 47 1 0 7.242892 -0.012551 1.340621 48 1 0 5.451960 0.002709 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430037 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899538 3.420349 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719705 3.123456 4.945676 7 N 5.805216 4.562993 6.340327 2.859709 1.361132 8 N 6.986944 4.558719 5.835073 4.799649 2.196661 9 N 9.349025 12.934206 15.822836 9.619665 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114841 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313194 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292046 9.970899 4.342447 5.733424 19 C 6.533629 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764911 3.432853 5.731662 4.208702 1.345602 22 C 1.710305 6.015474 10.141505 5.029914 5.801322 23 C 7.481531 3.594866 1.344255 4.997549 4.858817 24 C 3.975477 7.679929 11.131444 5.174369 6.777576 25 C 6.931789 5.059214 6.174947 4.064702 2.089932 26 C 4.687576 8.734465 12.415733 6.486081 7.792604 27 C 4.985272 8.163094 11.110874 5.013988 7.064218 28 C 6.062490 10.025485 13.530545 7.443622 8.886500 29 C 6.297767 9.530183 12.338343 6.196637 8.252720 30 C 6.763562 10.392398 13.503956 7.326324 9.100904 31 C 8.182227 11.784994 14.765757 8.564217 10.371460 32 H 2.792819 2.384304 6.103116 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161205 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959789 6.899098 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964937 4.650111 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338797 3.878569 40 H 6.954768 2.578775 2.611504 5.840614 5.017205 41 H 8.320040 5.198050 2.599299 4.766036 5.400586 42 H 5.638766 2.994060 5.760112 4.855168 2.130651 43 H 2.443806 6.819550 11.099640 6.059362 6.590230 44 H 7.884209 6.062068 6.605310 4.668573 3.130949 45 H 4.404762 8.663039 12.625249 6.916925 7.887642 46 H 4.928188 7.581411 10.212789 4.183422 6.531885 47 H 6.755625 10.860831 14.509626 8.450186 9.722265 48 H 7.127438 10.039394 12.483883 6.422479 8.675734 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620597 11.152587 13.296738 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477482 5.836219 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407596 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254926 12.994705 2.566496 17 C 5.484120 3.630010 4.466133 12.256974 2.548595 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697661 14.281078 3.858724 20 C 6.819302 4.602431 4.890578 13.600097 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444851 7.937456 7.764791 4.748047 23 C 7.395724 5.194968 4.979739 14.531320 4.325136 24 C 2.452756 6.938894 8.891452 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344741 4.069097 26 C 3.742706 7.995435 9.863370 4.835587 6.807122 27 C 2.837662 6.985444 9.108505 4.835859 5.723332 28 C 4.879160 8.940842 10.899803 3.515417 7.935565 29 C 4.222148 8.046241 10.219018 3.514426 7.023802 30 C 5.079201 8.971198 11.071211 2.592825 8.038239 31 C 6.469308 10.144710 12.275028 1.169513 9.364058 32 H 3.324370 4.945809 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068052 3.309111 3.924158 11.203222 2.202348 35 H 2.752433 5.346222 7.080626 9.273423 2.816528 36 H 4.023740 5.500204 6.754210 11.015371 2.759895 37 H 3.183342 6.417065 7.837780 10.016325 3.494640 38 H 3.848787 2.036296 4.122887 9.902822 1.933741 39 H 5.242532 3.558284 4.830418 11.547097 2.716357 40 H 7.615015 5.836859 5.197534 15.126459 4.719945 41 H 7.550285 5.199961 5.514554 13.995441 4.713505 42 H 6.481453 3.238620 2.156154 13.288363 3.897815 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605190 4.910161 45 H 4.100924 8.244089 9.944817 5.638846 7.038070 46 H 2.461414 6.386167 8.548180 5.654356 5.009851 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327358 10.559980 3.495583 7.401770 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503116 17 C 3.562041 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840897 5.842573 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982959 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132714 5.283741 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328040 8.411498 6.556730 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794076 8.952619 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056580 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595023 4.909760 40 H 5.172841 5.056531 3.427960 5.628002 6.493902 41 H 5.621987 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034329 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582765 5.550657 6.334039 4.472173 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840236 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402778 4.126545 6.926038 4.114576 4.740681 22 C 6.650014 7.239910 1.376707 8.011428 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779573 1.463864 9.288005 9.147658 25 C 4.568022 4.127705 7.415052 5.157366 4.759230 26 C 9.124218 9.107221 2.503324 10.490437 10.477512 27 C 8.197249 7.624018 2.482351 9.483591 8.982126 28 C 10.336402 10.121124 3.772413 11.691798 11.500016 29 C 9.524605 8.803602 3.759365 10.793572 10.149479 30 C 10.525341 9.993541 4.270568 11.838789 11.359724 31 C 11.874448 11.218542 5.693868 13.172444 12.572955 32 H 2.772250 3.861891 4.307416 4.004165 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728569 4.236823 5.201151 35 H 4.536969 3.777135 4.084894 5.553130 4.932385 36 H 3.346397 2.967732 5.334200 4.130021 3.813813 37 H 4.554490 4.598188 4.284649 5.518978 5.551425 38 H 3.973563 2.852632 4.935233 5.020433 4.164762 39 H 3.353038 1.084757 6.559290 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620112 7.163355 3.951551 5.120585 43 H 7.563250 8.271766 2.221501 8.916543 9.540225 44 H 5.449388 4.657380 8.148061 5.914232 5.172651 45 H 9.207036 9.458917 2.733592 10.582814 10.810104 46 H 7.471046 6.707829 2.674929 8.705124 8.044329 47 H 11.248275 11.131467 4.647436 12.615586 12.512064 48 H 9.896468 8.927527 4.628973 11.106120 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029870 2.531729 9.800536 0.000000 25 C 2.088124 7.664365 5.218825 8.242734 0.000000 26 C 8.988236 3.009683 11.079718 1.404624 9.261099 27 C 8.384832 3.777865 9.803627 1.404090 8.289867 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579979 4.954228 11.045192 2.426793 9.314984 30 C 10.391746 5.209732 12.190229 2.806806 10.224742 31 C 11.665636 6.608605 13.464073 4.230118 11.364236 32 H 4.769458 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436697 5.188290 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504633 36 H 5.949334 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586828 5.062912 5.681609 3.225952 39 H 4.610309 7.203580 3.373268 7.386105 4.186555 40 H 4.582582 8.531010 2.162926 10.015069 5.868511 41 H 5.564423 9.384363 2.145002 9.807240 5.253216 42 H 1.081376 6.874888 4.810034 8.375843 3.149188 43 H 7.546217 1.080706 9.799427 2.937958 8.440866 44 H 3.132702 8.506020 5.764176 8.850067 1.081018 45 H 8.994349 2.702394 11.292735 2.164377 9.473754 46 H 7.867668 4.051525 8.926569 2.148256 7.689517 47 H 10.908480 5.048645 13.172173 3.409699 11.036518 48 H 10.017569 5.899584 11.226758 3.410457 9.563209 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239930 6.896303 6.477628 7.221726 34 H 6.982065 6.636259 8.247131 7.956017 8.687540 35 H 6.245510 4.596863 7.173879 5.788063 6.985825 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374038 7.590672 6.619820 7.638296 38 H 6.928036 5.497769 7.832147 6.594414 7.693480 39 H 8.741817 7.057600 9.649844 8.147376 9.392614 40 H 11.161482 10.312808 12.409513 11.648941 12.641974 41 H 11.164151 9.507906 12.112659 10.597706 11.862420 42 H 9.277615 8.870310 10.478557 10.118852 10.871321 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766351 10.700629 9.689714 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063634 2.564224 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880726 4.030837 2.562619 3.493846 3.465918 39 H 10.551077 4.312861 4.500884 4.652465 3.456083 40 H 14.001036 4.537091 6.138491 4.707494 6.436129 41 H 13.012851 5.811813 6.567229 6.203825 5.484710 42 H 12.189149 4.674315 3.655760 2.544444 6.693072 43 H 6.607495 5.156876 4.585113 5.191552 5.964882 44 H 11.682640 6.870284 4.781460 5.187375 7.118571 45 H 4.579924 6.829619 5.821784 6.888200 6.745121 46 H 4.593559 5.575373 4.870781 6.225575 3.671757 47 H 2.674581 8.946448 7.721374 9.033268 8.215059 48 H 2.673211 8.049195 7.049610 8.558212 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121040 4.650281 2.379669 0.000000 40 H 4.943086 6.182244 5.997290 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268495 4.182040 43 H 6.855923 5.695875 6.559566 8.254999 9.370539 44 H 7.140491 8.292068 3.747822 4.554817 6.654141 45 H 8.035053 6.819315 7.355204 9.204477 11.168079 46 H 5.409989 4.671056 4.717697 6.090844 9.582366 47 H 9.745503 8.546077 8.813003 10.685996 13.296836 48 H 7.740956 6.969435 6.783091 8.171802 12.015264 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571159 9.171712 2.215137 10.153550 0.000000 46 H 8.520953 8.401661 4.799680 8.142863 4.297929 47 H 13.147460 11.232666 4.669134 11.548952 2.454288 48 H 10.575992 10.632250 6.335563 9.840475 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605516 0.0594128 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 3101.8289784404 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1330 232. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.81D-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 -0.000000260 -0.000004103 -0.000002023 2 9 -0.000000164 -0.000002995 -0.000001984 3 9 0.000000244 0.000001923 -0.000002329 4 8 0.000000153 0.000001848 0.000000700 5 7 -0.000000330 -0.000001576 0.000003077 6 7 0.000000034 -0.000000264 -0.000001241 7 7 -0.000000077 0.000000168 0.000004285 8 7 -0.000000334 -0.000001675 0.000005079 9 7 0.000000212 0.000003297 0.000002268 10 6 -0.000000024 0.000000038 -0.000000264 11 6 0.000000062 -0.000000480 -0.000002303 12 6 -0.000000219 -0.000001854 0.000001286 13 6 0.000000051 0.000000548 -0.000000811 14 6 0.000000269 0.000001459 -0.000003742 15 6 -0.000000019 -0.000001334 -0.000001827 16 6 0.000000005 -0.000000969 -0.000001647 17 6 0.000000257 0.000002573 -0.000000528 18 6 -0.000000096 -0.000001471 -0.000000887 19 6 0.000000043 -0.000000571 -0.000002166 20 6 0.000000299 0.000003078 -0.000001053 21 6 -0.000000345 -0.000002565 0.000003464 22 6 -0.000000250 -0.000003618 -0.000001218 23 6 0.000000213 0.000001480 -0.000001819 24 6 -0.000000030 -0.000000488 -0.000000205 25 6 -0.000000269 0.000000059 0.000005512 26 6 -0.000000139 -0.000001686 0.000000191 27 6 0.000000155 0.000001712 0.000000066 28 6 -0.000000081 -0.000000722 0.000000786 29 6 0.000000243 0.000002698 0.000000726 30 6 0.000000108 0.000001483 0.000001072 31 6 0.000000013 0.000002458 0.000001799 32 1 -0.000000022 -0.000001727 -0.000003145 33 1 -0.000000251 -0.000001961 0.000001939 34 1 -0.000000297 -0.000003359 0.000000532 35 1 0.000000351 0.000002707 -0.000002955 36 1 0.000000350 0.000002068 -0.000004135 37 1 0.000000305 0.000001045 -0.000005226 38 1 0.000000079 0.000001886 0.000002164 39 1 0.000000298 0.000003785 0.000000081 40 1 -0.000000040 -0.000001804 -0.000002799 41 1 0.000000422 0.000004656 -0.000000799 42 1 -0.000000444 -0.000003985 0.000002635 43 1 -0.000000370 -0.000004916 -0.000001086 44 1 -0.000000171 0.000001188 0.000006725 45 1 -0.000000291 -0.000003414 -0.000000003 46 1 0.000000224 0.000002657 -0.000000231 47 1 -0.000000199 -0.000001687 0.000001119 48 1 0.000000328 0.000004410 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006725 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000014 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= 1.54D-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 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00404 0.00560 0.00666 Eigenvalues --- 0.00906 0.01011 0.01376 0.01420 0.01526 Eigenvalues --- 0.01592 0.01809 0.01892 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02332 Eigenvalues --- 0.02402 0.02464 0.02836 0.03754 0.03976 Eigenvalues --- 0.04891 0.05016 0.05075 0.05452 0.05628 Eigenvalues --- 0.05669 0.05896 0.06553 0.06866 0.06969 Eigenvalues --- 0.07673 0.08087 0.08441 0.09253 0.12736 Eigenvalues --- 0.14127 0.15129 0.15467 0.15928 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16023 Eigenvalues --- 0.16027 0.16062 0.16097 0.16583 0.17237 Eigenvalues --- 0.17735 0.19231 0.19390 0.20737 0.21894 Eigenvalues --- 0.22456 0.22796 0.23066 0.23703 0.23837 Eigenvalues --- 0.23965 0.24324 0.24785 0.24890 0.24965 Eigenvalues --- 0.25230 0.25472 0.25951 0.26122 0.27122 Eigenvalues --- 0.27686 0.28276 0.29588 0.30819 0.31848 Eigenvalues --- 0.32027 0.32730 0.33273 0.34247 0.34402 Eigenvalues --- 0.34485 0.34510 0.34604 0.34895 0.35337 Eigenvalues --- 0.35374 0.35391 0.35458 0.35548 0.35635 Eigenvalues --- 0.35710 0.35818 0.35882 0.36184 0.36236 Eigenvalues --- 0.36674 0.40501 0.41465 0.42059 0.42421 Eigenvalues --- 0.43150 0.43502 0.44771 0.45431 0.46143 Eigenvalues --- 0.46551 0.46764 0.46911 0.47322 0.47351 Eigenvalues --- 0.47916 0.48441 0.49150 0.49904 0.51035 Eigenvalues --- 0.52241 0.53039 0.54448 0.55397 0.59731 Eigenvalues --- 0.62080 0.63916 1.21877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.81928054D-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= 1.42353823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000227 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 -0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -0.00000 0.00000 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0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 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 0.000002 0.000004 YES Predicted change in Energy=-1.843526D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561804 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522743 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867593 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214341 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361197 -2.155509 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618271 -0.171817 26 6 0 5.138436 -0.425224 1.262305 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707047 29 6 0 5.359694 -0.118011 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068245 1.334968 -1.262875 39 1 0 -2.717910 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871469 41 1 0 -5.105674 -0.184811 -3.169254 42 1 0 -3.784983 1.870080 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189383 4.403927 -0.904513 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002716 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558723 5.835074 4.799648 2.196660 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581414 21 C 5.764913 3.432857 5.731662 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486083 7.792605 27 C 4.985272 8.163091 11.110874 5.013987 7.064215 28 C 6.062490 10.025483 13.530546 7.443623 8.886500 29 C 6.297767 9.530181 12.338343 6.196636 8.252717 30 C 6.763562 10.392396 13.503957 7.326323 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169201 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354517 2.058557 35 H 4.442748 4.959788 6.899099 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994065 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884210 6.062071 6.605311 4.668571 3.130949 45 H 4.404762 8.663038 12.625250 6.916927 7.887645 46 H 4.928188 7.581409 10.212789 4.183419 6.531880 47 H 6.755625 10.860830 14.509626 8.450187 9.722266 48 H 7.127438 10.039391 12.483884 6.422477 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484121 3.630009 4.466132 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697663 14.281078 3.858724 20 C 6.819302 4.602431 4.890577 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531321 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344738 4.069097 26 C 3.742706 7.995436 9.863370 4.835587 6.807122 27 C 2.837662 6.985439 9.108501 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046237 10.219013 3.514426 7.023801 30 C 5.079201 8.971196 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836861 5.197537 15.126458 4.719945 41 H 7.550286 5.199960 5.514552 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910160 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386161 8.548175 5.654356 5.009849 47 H 5.844840 9.812497 11.704619 3.497660 8.886344 48 H 4.854029 8.327353 10.559974 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591499 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410521 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688361 8.310193 6.611988 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866558 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628001 6.493901 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941576 2.866059 3.708971 6.203301 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582765 5.550653 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061324 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126544 6.926038 4.114578 4.740680 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127703 7.415051 5.157367 4.759229 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121126 3.772413 11.691798 11.500018 29 C 9.524604 8.803603 3.759365 10.793571 10.149480 30 C 10.525340 9.993543 4.270568 11.838788 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004163 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728569 4.236823 5.201150 35 H 4.536968 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554489 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852634 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559292 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620112 7.163355 3.951554 5.120585 43 H 7.563249 8.271766 2.221501 8.916542 9.540226 44 H 5.449389 4.657378 8.148061 5.914233 5.172650 45 H 9.207036 9.458919 2.733592 10.582814 10.810106 46 H 7.471045 6.707829 2.674929 8.705123 8.044330 47 H 11.248275 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927527 4.628972 11.106119 10.232791 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029869 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988236 3.009683 11.079719 1.404624 9.261099 27 C 8.384829 3.777865 9.803627 1.404090 8.289863 28 C 10.114092 4.392372 12.197038 2.426413 10.192599 29 C 9.579976 4.954228 11.045193 2.426793 9.314980 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665633 6.608605 13.464073 4.230118 11.364233 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186552 40 H 4.582585 8.531008 2.162926 10.015068 5.868513 41 H 5.564422 9.384364 2.145002 9.807242 5.253214 42 H 1.081376 6.874889 4.810035 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473756 46 H 7.867663 4.051525 8.926569 2.148256 7.689511 47 H 10.908481 5.048645 13.172174 3.409699 11.036520 48 H 10.017564 5.899584 11.226758 3.410457 9.563203 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748034 5.239927 6.896303 6.477625 7.221724 34 H 6.982065 6.636258 8.247131 7.956015 8.687539 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374040 7.590671 6.619822 7.638296 38 H 6.928037 5.497767 7.832147 6.594412 7.693479 39 H 8.741820 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164153 9.507908 12.112662 10.597708 11.862422 42 H 9.277615 8.870307 10.478557 10.118849 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867541 8.766347 10.700629 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652465 3.456086 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811814 6.567229 6.203825 5.484712 42 H 12.189147 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156875 4.585114 5.191553 5.964882 44 H 11.682636 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821786 6.888202 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671759 47 H 2.674581 8.946448 7.721375 9.033269 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650283 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716444 2.499066 4.300428 42 H 6.156894 6.977033 4.550173 5.268494 4.182043 43 H 6.855923 5.695875 6.559566 8.255001 9.370537 44 H 7.140490 8.292067 3.747821 4.554814 6.654144 45 H 8.035053 6.819314 7.355206 9.204480 11.168079 46 H 5.409990 4.671059 4.717693 6.090845 9.582365 47 H 9.745503 8.546076 8.813004 10.685999 13.296835 48 H 7.740957 6.969438 6.783088 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423723 7.524012 0.000000 44 H 5.464224 4.165662 9.284382 0.000000 45 H 11.571161 9.171714 2.215137 10.153553 0.000000 46 H 8.520954 8.401658 4.799680 8.142856 4.297929 47 H 13.147462 11.232666 4.669134 11.548954 2.454288 48 H 10.575993 10.632246 6.335563 9.840467 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605517 0.0594128 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 3101.8290012635 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3341 2801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3354 2969. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 Conv=0.43D-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 -0.000004081 -0.000002074 2 9 -0.000000182 -0.000002986 -0.000001946 3 9 0.000000245 0.000001926 -0.000002326 4 8 0.000000098 0.000001781 0.000000702 5 7 -0.000000186 -0.000001523 0.000003002 6 7 -0.000000093 -0.000000241 -0.000001189 7 7 -0.000000223 0.000000189 0.000004336 8 7 -0.000000354 -0.000001591 0.000005031 9 7 0.000000191 0.000003304 0.000002276 10 6 0.000000025 0.000000016 -0.000000254 11 6 0.000000105 -0.000000481 -0.000002270 12 6 -0.000000178 -0.000001868 0.000001317 13 6 0.000000082 0.000000545 -0.000000895 14 6 0.000000284 0.000001465 -0.000003740 15 6 -0.000000016 -0.000001366 -0.000001864 16 6 0.000000014 -0.000000978 -0.000001655 17 6 0.000000257 0.000002572 -0.000000502 18 6 -0.000000093 -0.000001499 -0.000000951 19 6 0.000000028 -0.000000574 -0.000002152 20 6 0.000000316 0.000003074 -0.000001033 21 6 -0.000000403 -0.000002582 0.000003491 22 6 -0.000000255 -0.000003629 -0.000001159 23 6 0.000000211 0.000001489 -0.000001861 24 6 -0.000000021 -0.000000489 -0.000000227 25 6 -0.000000193 0.000000007 0.000005524 26 6 -0.000000060 -0.000001683 0.000000219 27 6 0.000000176 0.000001740 -0.000000013 28 6 -0.000000076 -0.000000719 0.000000657 29 6 0.000000327 0.000002722 0.000000811 30 6 0.000000144 0.000001497 0.000001050 31 6 -0.000000071 0.000002417 0.000001843 32 1 -0.000000007 -0.000001724 -0.000003155 33 1 -0.000000256 -0.000001962 0.000001954 34 1 -0.000000310 -0.000003346 0.000000528 35 1 0.000000345 0.000002702 -0.000002951 36 1 0.000000344 0.000002068 -0.000004137 37 1 0.000000301 0.000001048 -0.000005235 38 1 0.000000065 0.000001904 0.000002141 39 1 0.000000314 0.000003794 0.000000091 40 1 -0.000000043 -0.000001806 -0.000002794 41 1 0.000000423 0.000004655 -0.000000793 42 1 -0.000000459 -0.000004021 0.000002658 43 1 -0.000000338 -0.000004910 -0.000001052 44 1 -0.000000179 0.000001195 0.000006735 45 1 -0.000000303 -0.000003408 0.000000020 46 1 0.000000216 0.000002646 -0.000000223 47 1 -0.000000220 -0.000001685 0.000001130 48 1 0.000000312 0.000004397 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006735 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000026 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= 6.62D-06 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 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00403 0.00559 0.00665 Eigenvalues --- 0.00906 0.01011 0.01374 0.01420 0.01525 Eigenvalues --- 0.01592 0.01810 0.01892 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02333 Eigenvalues --- 0.02403 0.02464 0.02832 0.03738 0.03976 Eigenvalues --- 0.04891 0.05019 0.05099 0.05451 0.05628 Eigenvalues --- 0.05669 0.05896 0.06557 0.06870 0.06970 Eigenvalues --- 0.07675 0.08097 0.08438 0.09253 0.12736 Eigenvalues --- 0.14136 0.15116 0.15464 0.15925 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16020 Eigenvalues --- 0.16033 0.16064 0.16098 0.16580 0.17237 Eigenvalues --- 0.17754 0.19233 0.19397 0.20723 0.21896 Eigenvalues --- 0.22451 0.22806 0.23069 0.23702 0.23847 Eigenvalues --- 0.23968 0.24319 0.24789 0.24893 0.24965 Eigenvalues --- 0.25229 0.25473 0.25946 0.26125 0.27112 Eigenvalues --- 0.27667 0.28280 0.29590 0.30811 0.31899 Eigenvalues --- 0.32043 0.32720 0.33258 0.34260 0.34408 Eigenvalues --- 0.34486 0.34513 0.34607 0.34895 0.35339 Eigenvalues --- 0.35373 0.35389 0.35460 0.35548 0.35635 Eigenvalues --- 0.35712 0.35826 0.35890 0.36193 0.36223 Eigenvalues --- 0.36677 0.40564 0.41472 0.42113 0.42400 Eigenvalues --- 0.43162 0.43502 0.44764 0.45429 0.46119 Eigenvalues --- 0.46524 0.46762 0.46909 0.47348 0.47414 Eigenvalues --- 0.47930 0.48454 0.49137 0.49858 0.51002 Eigenvalues --- 0.52217 0.53042 0.54431 0.55419 0.59733 Eigenvalues --- 0.62220 0.63952 1.21868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.32871337D-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= 1.42402972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000245 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 0.00000 0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 -0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 -0.00000 -0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 -0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-3.179335D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455152 2.590412 2 9 0 -3.561807 -1.048579 1.718494 3 9 0 -6.947583 -0.992723 -1.522749 4 8 0 -0.807696 0.399014 -1.193992 5 7 0 -2.257706 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790965 -0.214338 8 7 0 -3.939232 3.410033 0.846565 9 7 0 8.794855 0.585934 -1.736206 10 6 0 -1.524002 -0.145534 -0.105396 11 6 0 -0.842105 -1.500611 0.250892 12 6 0 -1.428955 0.829412 1.090661 13 6 0 -2.985892 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969974 15 6 0 0.517612 -1.308602 0.858148 16 6 0 -3.939356 -0.824890 0.434460 17 6 0 -3.439154 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120702 20 6 0 -4.765739 -0.361197 -2.155512 21 6 0 -3.401099 2.371495 1.469982 22 6 0 2.418683 -1.092747 2.364822 23 6 0 -5.660263 -0.796007 -1.189384 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618272 -0.171814 26 6 0 5.138436 -0.425221 1.262304 27 6 0 4.132662 -0.416416 -0.933227 28 6 0 6.369843 -0.126805 0.707045 29 6 0 5.359694 -0.118014 -1.501020 30 6 0 6.491487 0.029279 -0.683887 31 6 0 7.756017 0.335140 -1.261149 32 1 0 -1.480524 -1.969672 1.008035 33 1 0 -0.389167 1.150147 1.201210 34 1 0 -1.756462 0.368726 2.023415 35 1 0 -0.120669 -1.965495 -1.733655 36 1 0 -1.752438 -2.573016 -1.398518 37 1 0 -0.343007 -3.381459 -0.694082 38 1 0 -1.068245 1.334968 -1.262874 39 1 0 -2.717906 0.173093 -2.524417 40 1 0 -5.975970 -1.371750 0.871465 41 1 0 -5.105670 -0.184811 -3.169257 42 1 0 -3.784985 1.870078 2.347813 43 1 0 3.092952 -1.056322 3.208598 44 1 0 -3.189383 4.403928 -0.904510 45 1 0 5.064075 -0.541232 2.339006 46 1 0 3.254684 -0.530763 -1.559479 47 1 0 7.242893 -0.012552 1.340619 48 1 0 5.451959 0.002710 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430039 0.000000 3 F 8.750854 4.687457 0.000000 4 O 4.497242 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719704 3.123455 4.945676 7 N 5.805216 4.562994 6.340328 2.859709 1.361132 8 N 6.986945 4.558721 5.835074 4.799649 2.196661 9 N 9.349024 12.934206 15.822834 9.619663 11.442435 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448892 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114840 6.371787 2.818887 5.004362 15 C 1.755617 4.177256 7.842040 2.980549 4.316004 16 C 5.210843 1.356954 3.592807 3.735918 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542997 6.292047 9.970899 4.342446 5.733425 19 C 6.533630 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143494 4.581415 21 C 5.764912 3.432855 5.731662 4.208702 1.345602 22 C 1.710305 6.015476 10.141506 5.029913 5.801323 23 C 7.481532 3.594866 1.344256 4.997549 4.858817 24 C 3.975477 7.679930 11.131443 5.174368 6.777576 25 C 6.931789 5.059215 6.174948 4.064702 2.089932 26 C 4.687577 8.734467 12.415733 6.486081 7.792605 27 C 4.985272 8.163094 11.110873 5.013987 7.064218 28 C 6.062490 10.025486 13.530544 7.443621 8.886501 29 C 6.297767 9.530184 12.338341 6.196635 8.252720 30 C 6.763562 10.392398 13.503955 7.326322 9.100905 31 C 8.182227 11.784994 14.765755 8.564215 10.371460 32 H 2.792819 2.384304 6.103117 3.303376 4.044294 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959788 6.899096 2.520743 5.199316 36 H 4.846250 3.913245 5.431602 3.125273 5.125760 37 H 3.964937 4.650110 7.071999 3.841591 5.918626 38 H 5.097474 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338797 3.878568 40 H 6.954770 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766036 5.400586 42 H 5.638768 2.994062 5.760113 4.855168 2.130651 43 H 2.443806 6.819552 11.099641 6.059361 6.590230 44 H 7.884209 6.062070 6.605311 4.668573 3.130949 45 H 4.404762 8.663041 12.625250 6.916924 7.887644 46 H 4.928188 7.581411 10.212787 4.183420 6.531884 47 H 6.755625 10.860832 14.509625 8.450185 9.722266 48 H 7.127438 10.039393 12.483881 6.422477 8.675733 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152585 13.296737 0.000000 10 C 3.259822 2.981957 4.402457 10.472506 0.000000 11 C 2.489960 4.477482 5.836220 10.058490 1.558256 12 C 3.662319 2.431733 3.608419 10.610219 1.545996 13 C 4.680623 3.329020 4.134866 11.886863 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539553 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484119 3.630010 4.466133 12.256972 2.548595 18 C 1.378003 6.117714 7.906860 6.863372 4.428593 19 C 6.873238 5.025769 4.697662 14.281077 3.858724 20 C 6.819301 4.602431 4.890578 13.600095 3.841659 21 C 6.177927 2.211268 1.325443 12.736136 3.512939 22 C 2.318919 6.444851 7.937457 7.764790 4.748047 23 C 7.395723 5.194968 4.979740 14.531318 4.325136 24 C 2.452756 6.938894 8.891453 5.399630 5.567889 25 C 6.594341 1.327911 1.355664 12.344740 4.069097 26 C 3.742706 7.995435 9.863371 4.835586 6.807122 27 C 2.837662 6.985442 9.108504 4.835858 5.723332 28 C 4.879160 8.940842 10.899804 3.515417 7.935565 29 C 4.222148 8.046240 10.219017 3.514425 7.023802 30 C 5.079201 8.971197 11.071210 2.592825 8.038239 31 C 6.469308 10.144709 12.275027 1.169513 9.364057 32 H 3.324370 4.945809 5.917140 10.938253 2.137545 33 H 3.113501 2.718841 4.223248 9.658830 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500204 6.754210 11.015370 2.759895 37 H 3.183341 6.417065 7.837780 10.016325 3.494640 38 H 3.848786 2.036295 4.122887 9.902820 1.933741 39 H 5.242532 3.558283 4.830418 11.547094 2.716357 40 H 7.615015 5.836860 5.197536 15.126458 4.719945 41 H 7.550284 5.199961 5.514554 13.995438 4.713505 42 H 6.481454 3.238620 2.156154 13.288364 3.897816 43 H 3.361987 7.264593 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605188 4.910161 45 H 4.100924 8.244090 9.944819 5.638846 7.038071 46 H 2.461414 6.386165 8.548179 5.654355 5.009851 47 H 5.844840 9.812496 11.704619 3.497660 8.886343 48 H 4.854029 8.327357 10.559978 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820193 4.503116 17 C 3.562041 3.647515 1.396629 3.591497 4.895508 18 C 3.667899 4.466163 5.897015 4.266680 2.218653 19 C 4.455928 4.380337 2.452271 4.840896 5.842573 20 C 4.741725 4.805134 2.441124 4.652935 6.155771 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077944 5.073910 2.795700 5.163878 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688362 8.310192 6.611988 4.721834 27 C 5.227420 6.048122 7.132713 5.283741 4.132021 28 C 7.355787 7.866559 9.434952 7.672369 5.972276 29 C 6.591136 7.328040 8.411497 6.556730 5.516242 30 C 7.549566 8.156141 9.488589 7.656463 6.313080 31 C 8.920984 9.494157 10.794075 8.952618 7.719314 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893848 4.204444 3.056581 35 H 2.162178 4.183285 3.501603 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741943 39 H 3.744631 3.893705 2.131753 3.595024 4.909760 40 H 5.172841 5.056531 3.427960 5.628001 6.493903 41 H 5.621988 5.717848 3.426282 5.354811 7.007439 42 H 4.941575 2.866059 3.708970 6.203300 5.552967 43 H 4.942680 5.337536 7.144472 5.843039 3.495803 44 H 6.458193 4.456118 4.813262 7.234809 7.034328 45 H 6.337475 6.752515 8.532345 6.954549 4.842739 46 H 4.582765 5.550657 6.334038 4.472173 3.733834 47 H 8.292708 8.716210 10.397160 8.668250 6.865998 48 H 7.061324 7.840236 8.701614 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785523 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125716 2.427414 0.000000 21 C 3.402779 4.126545 6.926039 4.114577 4.740681 22 C 6.650015 7.239910 1.376707 8.011429 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779572 1.463864 9.288005 9.147657 25 C 4.568023 4.127705 7.415052 5.157367 4.759230 26 C 9.124219 9.107220 2.503324 10.490437 10.477511 27 C 8.197249 7.624017 2.482351 9.483590 8.982125 28 C 10.336402 10.121123 3.772413 11.691798 11.500015 29 C 9.524604 8.803600 3.759365 10.793571 10.149477 30 C 10.525341 9.993540 4.270568 11.838788 11.359723 31 C 11.874448 11.218540 5.693868 13.172443 12.572953 32 H 2.772250 3.861891 4.307416 4.004165 4.836100 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952038 4.198984 4.728571 4.236823 5.201151 35 H 4.536967 3.777134 4.084894 5.553129 4.932384 36 H 3.346396 2.967732 5.334200 4.130019 3.813813 37 H 4.554489 4.598188 4.284649 5.518977 5.551425 38 H 3.973563 2.852632 4.935232 5.020434 4.164762 39 H 3.353038 1.084757 6.559289 3.870464 2.148296 40 H 2.153561 3.868440 8.681080 1.082752 3.412985 41 H 3.841454 2.165378 8.883542 3.402294 1.083672 42 H 3.308716 4.620113 7.163356 3.951553 5.120586 43 H 7.563251 8.271766 2.221501 8.916545 9.540225 44 H 5.449389 4.657380 8.148061 5.914233 5.172652 45 H 9.207037 9.458917 2.733592 10.582815 10.810104 46 H 7.471045 6.707827 2.674929 8.705123 8.044327 47 H 11.248276 11.131466 4.647436 12.615586 12.512063 48 H 9.896467 8.927525 4.628972 11.106118 10.232788 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712656 8.831183 0.000000 24 C 8.029870 2.531730 9.800536 0.000000 25 C 2.088124 7.664365 5.218825 8.242734 0.000000 26 C 8.988237 3.009683 11.079718 1.404624 9.261099 27 C 8.384832 3.777866 9.803626 1.404090 8.289866 28 C 10.114093 4.392372 12.197037 2.426413 10.192599 29 C 9.579979 4.954228 11.045191 2.426793 9.314983 30 C 10.391747 5.209731 12.190228 2.806806 10.224741 31 C 11.665636 6.608605 13.464071 4.230117 11.364235 32 H 4.769459 4.220625 4.865836 5.680617 5.927926 33 H 3.261237 3.777378 6.106301 4.774095 3.893347 34 H 2.649944 4.436699 5.188289 6.039499 4.135365 35 H 6.311418 4.899745 5.687797 4.867306 6.504633 36 H 5.949334 5.809662 4.297976 6.363904 6.447487 37 H 6.865244 4.714024 5.933219 5.295283 7.529929 38 H 3.739665 5.586827 5.062913 5.681608 3.225952 39 H 4.610309 7.203579 3.373268 7.386104 4.186554 40 H 4.582583 8.531011 2.162926 10.015069 5.868512 41 H 5.564423 9.384363 2.145002 9.807239 5.253215 42 H 1.081376 6.874890 4.810035 8.375844 3.149188 43 H 7.546218 1.080706 9.799428 2.937958 8.440867 44 H 3.132702 8.506020 5.764177 8.850066 1.081018 45 H 8.994351 2.702394 11.292735 2.164377 9.473754 46 H 7.867667 4.051525 8.926568 2.148256 7.689515 47 H 10.908482 5.048645 13.172173 3.409699 11.036518 48 H 10.017568 5.899584 11.226756 3.410457 9.563207 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789137 1.384572 2.428174 0.000000 30 C 2.413499 2.413477 1.404938 1.403694 0.000000 31 C 3.714524 3.714980 2.451256 2.450561 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239930 6.896304 6.477629 7.221727 34 H 6.982067 6.636261 8.247133 7.956019 8.687541 35 H 6.245510 4.596863 7.173879 5.788063 6.985824 36 H 7.692668 6.285047 8.740068 7.524623 8.674384 37 H 6.527864 5.374038 7.590671 6.619820 7.638295 38 H 6.928036 5.497767 7.832146 6.594412 7.693478 39 H 8.741816 7.057598 9.649843 8.147374 9.392612 40 H 11.161483 10.312808 12.409513 11.648940 12.641974 41 H 11.164150 9.507904 12.112658 10.597704 11.862418 42 H 9.277617 8.870310 10.478559 10.118853 10.871322 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867540 8.766350 10.700629 9.689712 10.625700 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159857 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310838 0.000000 34 H 10.063635 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288677 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512593 1.773153 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880724 4.030837 2.562618 3.493846 3.465919 39 H 10.551074 4.312862 4.500884 4.652465 3.456083 40 H 14.001035 4.537091 6.138491 4.707494 6.436127 41 H 13.012848 5.811814 6.567229 6.203825 5.484709 42 H 12.189150 4.674316 3.655760 2.544444 6.693072 43 H 6.607494 5.156876 4.585113 5.191554 5.964882 44 H 11.682637 6.870285 4.781460 5.187375 7.118570 45 H 4.579923 6.829619 5.821786 6.888203 6.745121 46 H 4.593559 5.575373 4.870781 6.225576 3.671757 47 H 2.674581 8.946448 7.721375 9.033270 8.215058 48 H 2.673210 8.049195 7.049610 8.558213 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650281 2.379669 0.000000 40 H 4.943085 6.182243 5.997290 4.953134 0.000000 41 H 4.481430 6.247240 4.716442 2.499066 4.300428 42 H 6.156893 6.977032 4.550173 5.268495 4.182041 43 H 6.855923 5.695875 6.559565 8.254999 9.370541 44 H 7.140491 8.292068 3.747822 4.554817 6.654143 45 H 8.035053 6.819314 7.355203 9.204476 11.168081 46 H 5.409989 4.671056 4.717695 6.090842 9.582365 47 H 9.745503 8.546076 8.813002 10.685995 13.296837 48 H 7.740956 6.969435 6.783089 8.171800 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423722 7.524014 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571159 9.171715 2.215137 10.153550 0.000000 46 H 8.520951 8.401661 4.799680 8.142860 4.297929 47 H 13.147458 11.232668 4.669134 11.548952 2.454288 48 H 10.575989 10.632250 6.335563 9.840472 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289777835 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2513 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3101 1889. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000247 -0.000004104 -0.000002001 2 9 -0.000000160 -0.000002995 -0.000001959 3 9 0.000000259 0.000001924 -0.000002323 4 8 0.000000138 0.000001839 0.000000707 5 7 -0.000000271 -0.000001582 0.000003025 6 7 0.000000093 -0.000000249 -0.000001232 7 7 -0.000000140 0.000000190 0.000004322 8 7 -0.000000339 -0.000001654 0.000005057 9 7 0.000000138 0.000003282 0.000002300 10 6 -0.000000009 0.000000047 -0.000000266 11 6 0.000000043 -0.000000483 -0.000002325 12 6 -0.000000219 -0.000001870 0.000001292 13 6 0.000000078 0.000000550 -0.000000809 14 6 0.000000269 0.000001451 -0.000003746 15 6 -0.000000024 -0.000001334 -0.000001817 16 6 -0.000000019 -0.000000972 -0.000001662 17 6 0.000000230 0.000002574 -0.000000555 18 6 -0.000000091 -0.000001477 -0.000000873 19 6 0.000000034 -0.000000570 -0.000002176 20 6 0.000000300 0.000003071 -0.000001028 21 6 -0.000000372 -0.000002563 0.000003504 22 6 -0.000000246 -0.000003608 -0.000001262 23 6 0.000000207 0.000001483 -0.000001829 24 6 -0.000000051 -0.000000494 -0.000000189 25 6 -0.000000226 0.000000032 0.000005499 26 6 -0.000000211 -0.000001706 0.000000196 27 6 0.000000097 0.000001700 0.000000114 28 6 -0.000000121 -0.000000751 0.000000971 29 6 0.000000074 0.000002679 0.000000626 30 6 -0.000000005 0.000001455 0.000001132 31 6 0.000000428 0.000002554 0.000001613 32 1 -0.000000025 -0.000001728 -0.000003138 33 1 -0.000000240 -0.000001954 0.000001943 34 1 -0.000000303 -0.000003358 0.000000528 35 1 0.000000352 0.000002711 -0.000002955 36 1 0.000000346 0.000002068 -0.000004134 37 1 0.000000307 0.000001043 -0.000005225 38 1 0.000000077 0.000001892 0.000002162 39 1 0.000000309 0.000003787 0.000000088 40 1 -0.000000034 -0.000001804 -0.000002795 41 1 0.000000424 0.000004657 -0.000000799 42 1 -0.000000441 -0.000003996 0.000002630 43 1 -0.000000385 -0.000004917 -0.000001101 44 1 -0.000000179 0.000001190 0.000006730 45 1 -0.000000282 -0.000003407 -0.000000020 46 1 0.000000243 0.000002657 -0.000000227 47 1 -0.000000157 -0.000001678 0.000001130 48 1 0.000000350 0.000004415 0.000000878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006730 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000025 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= 5.84D-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 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00404 0.00560 0.00666 Eigenvalues --- 0.00906 0.01011 0.01376 0.01421 0.01526 Eigenvalues --- 0.01592 0.01810 0.01893 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02333 Eigenvalues --- 0.02402 0.02464 0.02837 0.03756 0.03977 Eigenvalues --- 0.04892 0.05018 0.05081 0.05453 0.05628 Eigenvalues --- 0.05669 0.05896 0.06571 0.06872 0.06969 Eigenvalues --- 0.07680 0.08092 0.08441 0.09253 0.12735 Eigenvalues --- 0.14130 0.15114 0.15459 0.15927 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16022 Eigenvalues --- 0.16030 0.16063 0.16097 0.16587 0.17236 Eigenvalues --- 0.17747 0.19237 0.19403 0.20732 0.21896 Eigenvalues --- 0.22455 0.22810 0.23076 0.23706 0.23838 Eigenvalues --- 0.23971 0.24322 0.24786 0.24893 0.24965 Eigenvalues --- 0.25232 0.25469 0.25950 0.26124 0.27113 Eigenvalues --- 0.27684 0.28276 0.29595 0.30822 0.31861 Eigenvalues --- 0.32032 0.32715 0.33286 0.34271 0.34409 Eigenvalues --- 0.34486 0.34514 0.34608 0.34896 0.35347 Eigenvalues --- 0.35373 0.35390 0.35467 0.35547 0.35637 Eigenvalues --- 0.35713 0.35831 0.35892 0.36184 0.36227 Eigenvalues --- 0.36690 0.40541 0.41475 0.42041 0.42430 Eigenvalues --- 0.43313 0.43510 0.44740 0.45428 0.46125 Eigenvalues --- 0.46519 0.46760 0.46910 0.47350 0.47385 Eigenvalues --- 0.47930 0.48456 0.49120 0.49861 0.50979 Eigenvalues --- 0.52214 0.53041 0.54420 0.55412 0.59735 Eigenvalues --- 0.62186 0.63924 1.21911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.88208600D-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= 1.42221037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000205 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 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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=-2.737556D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794855 0.585936 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969975 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120704 20 6 0 -4.765741 -0.361197 -2.155510 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796008 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618271 -0.171817 26 6 0 5.138436 -0.425224 1.262304 27 6 0 4.132661 -0.416413 -0.933226 28 6 0 6.369843 -0.126807 0.707046 29 6 0 5.359694 -0.118011 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752438 -2.573016 -1.398519 37 1 0 -0.343008 -3.381459 -0.694083 38 1 0 -1.068245 1.334968 -1.262875 39 1 0 -2.717909 0.173094 -2.524417 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870080 2.347812 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403927 -0.904513 45 1 0 5.064075 -0.541237 2.339007 46 1 0 3.254684 -0.530759 -1.559478 47 1 0 7.242893 -0.012556 1.340621 48 1 0 5.451959 0.002715 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562994 6.340328 2.859708 1.361132 8 N 6.986945 4.558723 5.835073 4.799648 2.196661 9 N 9.349024 12.934204 15.822836 9.619664 11.442433 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818887 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581414 21 C 5.764913 3.432857 5.731662 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029914 5.801323 23 C 7.481531 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174947 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486082 7.792605 27 C 4.985272 8.163092 11.110874 5.013987 7.064215 28 C 6.062490 10.025484 13.530545 7.443623 8.886501 29 C 6.297767 9.530182 12.338343 6.196635 8.252717 30 C 6.763562 10.392396 13.503957 7.326323 9.100903 31 C 8.182227 11.784993 14.765757 8.564216 10.371459 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959788 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125273 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994065 5.760113 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590231 44 H 7.884210 6.062071 6.605310 4.668571 3.130949 45 H 4.404762 8.663038 12.625250 6.916926 7.887645 46 H 4.928188 7.581409 10.212788 4.183419 6.531880 47 H 6.755625 10.860830 14.509626 8.450187 9.722267 48 H 7.127438 10.039392 12.483883 6.422477 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484120 3.630009 4.466132 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025769 4.697663 14.281078 3.858724 20 C 6.819302 4.602430 4.890577 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512939 22 C 2.318919 6.444851 7.937457 7.764791 4.748047 23 C 7.395724 5.194968 4.979740 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742706 7.995436 9.863371 4.835587 6.807122 27 C 2.837662 6.985440 9.108501 4.835859 5.723331 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046237 10.219014 3.514426 7.023801 30 C 5.079201 8.971196 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658828 2.161911 34 H 4.068052 3.309112 3.924158 11.203222 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830416 11.547097 2.716357 40 H 7.615014 5.836861 5.197537 15.126458 4.719945 41 H 7.550286 5.199960 5.514552 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897816 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910160 45 H 4.100924 8.244092 9.944820 5.638846 7.038072 46 H 2.461414 6.386161 8.548175 5.654356 5.009849 47 H 5.844840 9.812497 11.704620 3.497660 8.886344 48 H 4.854029 8.327353 10.559974 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688362 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866559 9.434952 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156140 9.488589 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728886 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628001 6.493902 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866059 3.708971 6.203301 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752516 8.532346 6.954549 4.842739 46 H 4.582764 5.550654 6.334038 4.472175 3.733834 47 H 8.292708 8.716210 10.397161 8.668250 6.865998 48 H 7.061324 7.840234 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402780 4.126544 6.926038 4.114577 4.740680 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568023 4.127703 7.415051 5.157367 4.759229 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982126 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524604 8.803602 3.759365 10.793571 10.149479 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874448 11.218542 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952037 4.198983 4.728569 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598189 4.284649 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841453 2.165378 8.883543 3.402294 1.083672 42 H 3.308717 4.620112 7.163355 3.951553 5.120585 43 H 7.563249 8.271766 2.221501 8.916543 9.540226 44 H 5.449389 4.657378 8.148061 5.914233 5.172650 45 H 9.207036 9.458918 2.733592 10.582815 10.810105 46 H 7.471045 6.707828 2.674929 8.705123 8.044329 47 H 11.248275 11.131468 4.647436 12.615586 12.512065 48 H 9.896467 8.927526 4.628973 11.106119 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029869 2.531730 9.800536 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988237 3.009683 11.079719 1.404624 9.261100 27 C 8.384829 3.777866 9.803627 1.404090 8.289863 28 C 10.114092 4.392372 12.197038 2.426413 10.192600 29 C 9.579976 4.954228 11.045192 2.426793 9.314980 30 C 10.391745 5.209732 12.190229 2.806806 10.224740 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865835 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774094 3.893347 34 H 2.649944 4.436698 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681608 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186552 40 H 4.582584 8.531009 2.162926 10.015068 5.868513 41 H 5.564422 9.384363 2.145002 9.807241 5.253214 42 H 1.081376 6.874889 4.810035 8.375842 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994352 2.702394 11.292735 2.164377 9.473757 46 H 7.867664 4.051525 8.926569 2.148256 7.689511 47 H 10.908482 5.048645 13.172174 3.409699 11.036520 48 H 10.017565 5.899584 11.226757 3.410457 9.563203 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748035 5.239927 6.896304 6.477626 7.221725 34 H 6.982066 6.636258 8.247132 7.956016 8.687540 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527863 5.374039 7.590671 6.619822 7.638296 38 H 6.928037 5.497766 7.832147 6.594411 7.693479 39 H 8.741819 7.057600 9.649846 8.147377 9.392615 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597706 11.862421 42 H 9.277616 8.870308 10.478557 10.118850 10.871320 43 H 2.893156 4.318008 4.226084 5.310277 5.280153 44 H 9.867541 8.766347 10.700630 9.689709 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548183 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715929 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551078 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436128 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189148 4.674316 3.655760 2.544445 6.693073 43 H 6.607495 5.156876 4.585114 5.191553 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821787 6.888203 6.745121 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721375 9.033269 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121042 4.650282 2.379670 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247241 4.716443 2.499066 4.300428 42 H 6.156894 6.977033 4.550173 5.268494 4.182042 43 H 6.855923 5.695875 6.559566 8.255000 9.370538 44 H 7.140490 8.292067 3.747821 4.554814 6.654144 45 H 8.035053 6.819313 7.355205 9.204479 11.168079 46 H 5.409990 4.671059 4.717693 6.090844 9.582365 47 H 9.745503 8.546076 8.813004 10.685998 13.296835 48 H 7.740957 6.969437 6.783088 8.171802 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464224 4.165662 9.284382 0.000000 45 H 11.571161 9.171715 2.215137 10.153553 0.000000 46 H 8.520953 8.401658 4.799680 8.142856 4.297929 47 H 13.147462 11.232667 4.669134 11.548954 2.454288 48 H 10.575992 10.632247 6.335563 9.840468 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605517 0.0594128 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 3101.8289965061 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1348 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 1 cycles NFock= 1 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 -0.000000165 -0.000004059 -0.000001964 2 9 -0.000000188 -0.000002965 -0.000002022 3 9 0.000000285 0.000001933 -0.000002322 4 8 0.000000135 0.000001762 0.000000658 5 7 -0.000000500 -0.000001592 0.000003328 6 7 0.000000301 -0.000000155 -0.000001340 7 7 -0.000000050 0.000000037 0.000004363 8 7 -0.000000295 -0.000001714 0.000005115 9 7 0.000000320 0.000003333 0.000002217 10 6 0.000000023 0.000000070 -0.000000236 11 6 -0.000000069 -0.000000495 -0.000002426 12 6 -0.000000285 -0.000001739 0.000001293 13 6 0.000000090 0.000000492 -0.000000758 14 6 0.000000273 0.000001438 -0.000003759 15 6 -0.000000151 -0.000001418 -0.000001706 16 6 -0.000000087 -0.000001019 -0.000001610 17 6 0.000000260 0.000002587 -0.000000564 18 6 -0.000000067 -0.000001511 -0.000000665 19 6 0.000000112 -0.000000542 -0.000002202 20 6 0.000000240 0.000003064 -0.000001052 21 6 -0.000000127 -0.000002665 0.000003320 22 6 -0.000000257 -0.000003614 -0.000001397 23 6 0.000000186 0.000001458 -0.000001766 24 6 -0.000000038 -0.000000499 -0.000000152 25 6 -0.000000415 0.000000262 0.000005447 26 6 -0.000000229 -0.000001700 0.000000113 27 6 0.000000139 0.000001709 0.000000156 28 6 -0.000000127 -0.000000739 0.000000849 29 6 0.000000209 0.000002700 0.000000682 30 6 0.000000220 0.000001512 0.000001049 31 6 -0.000000154 0.000002399 0.000001874 32 1 -0.000000016 -0.000001736 -0.000003114 33 1 -0.000000206 -0.000001981 0.000001948 34 1 -0.000000288 -0.000003354 0.000000507 35 1 0.000000366 0.000002726 -0.000002962 36 1 0.000000339 0.000002077 -0.000004129 37 1 0.000000312 0.000001037 -0.000005216 38 1 0.000000061 0.000001918 0.000002142 39 1 0.000000347 0.000003806 0.000000068 40 1 -0.000000026 -0.000001799 -0.000002808 41 1 0.000000430 0.000004660 -0.000000809 42 1 -0.000000419 -0.000003954 0.000002561 43 1 -0.000000446 -0.000004919 -0.000001164 44 1 -0.000000168 0.000001202 0.000006716 45 1 -0.000000267 -0.000003395 -0.000000037 46 1 0.000000244 0.000002655 -0.000000245 47 1 -0.000000190 -0.000001679 0.000001115 48 1 0.000000336 0.000004406 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006716 RMS 0.000002003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000044 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= 5.15D-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 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00144 0.00230 0.00396 0.00563 0.00670 Eigenvalues --- 0.00908 0.01012 0.01373 0.01421 0.01526 Eigenvalues --- 0.01592 0.01810 0.01893 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02171 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02333 Eigenvalues --- 0.02404 0.02464 0.02830 0.03752 0.03974 Eigenvalues --- 0.04902 0.05011 0.05105 0.05448 0.05628 Eigenvalues --- 0.05669 0.05897 0.06577 0.06867 0.06961 Eigenvalues --- 0.07672 0.08090 0.08447 0.09252 0.12729 Eigenvalues --- 0.14116 0.15121 0.15460 0.15930 0.15997 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16025 Eigenvalues --- 0.16026 0.16060 0.16099 0.16577 0.17236 Eigenvalues --- 0.17764 0.19237 0.19415 0.20749 0.21890 Eigenvalues --- 0.22464 0.22792 0.23062 0.23706 0.23865 Eigenvalues --- 0.23972 0.24321 0.24787 0.24895 0.24966 Eigenvalues --- 0.25233 0.25478 0.25957 0.26122 0.27104 Eigenvalues --- 0.27718 0.28278 0.29599 0.30798 0.31841 Eigenvalues --- 0.32028 0.32735 0.33352 0.34273 0.34405 Eigenvalues --- 0.34485 0.34514 0.34602 0.34896 0.35332 Eigenvalues --- 0.35373 0.35391 0.35463 0.35548 0.35641 Eigenvalues --- 0.35716 0.35812 0.35893 0.36167 0.36272 Eigenvalues --- 0.36689 0.40565 0.41444 0.42121 0.42435 Eigenvalues --- 0.43279 0.43548 0.44791 0.45428 0.46114 Eigenvalues --- 0.46533 0.46762 0.46919 0.47238 0.47375 Eigenvalues --- 0.47897 0.48429 0.49135 0.49858 0.51288 Eigenvalues --- 0.52310 0.53048 0.54530 0.55329 0.59708 Eigenvalues --- 0.61860 0.64209 1.21793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.13831351D-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= 1.43812693D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000899 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 -0.00000 0.00000 -0.00000 -0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 0.00000 0.00000 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-0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.358273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762506 -1.455151 2.590409 2 9 0 -3.561805 -1.048578 1.718494 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807699 0.399018 -1.193995 5 7 0 -2.257706 1.996758 0.867598 6 7 0 1.601005 -1.023007 0.195966 7 7 0 -2.031131 2.790966 -0.214334 8 7 0 -3.939235 3.410030 0.846572 9 7 0 8.794859 0.585928 -1.736202 10 6 0 -1.524002 -0.145532 -0.105398 11 6 0 -0.842104 -1.500610 0.250887 12 6 0 -1.428953 0.829412 1.090660 13 6 0 -2.985893 -0.386696 -0.485009 14 6 0 -0.760187 -2.410552 -0.969981 15 6 0 0.517612 -1.308601 0.858144 16 6 0 -3.939355 -0.824889 0.434460 17 6 0 -3.439156 -0.162283 -1.786839 18 6 0 2.690547 -0.894716 1.029831 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765742 -0.361196 -2.155510 21 6 0 -3.401099 2.371491 1.469987 22 6 0 2.418681 -1.092746 2.364820 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068969 3.618272 -0.171807 26 6 0 5.138433 -0.425209 1.262306 27 6 0 4.132666 -0.416430 -0.933228 28 6 0 6.369841 -0.126794 0.707048 29 6 0 5.359699 -0.118030 -1.501020 30 6 0 6.491490 0.029275 -0.683885 31 6 0 7.756020 0.335134 -1.261146 32 1 0 -1.480523 -1.969673 1.008029 33 1 0 -0.389165 1.150148 1.201207 34 1 0 -1.756457 0.368724 2.023414 35 1 0 -0.120667 -1.965489 -1.733661 36 1 0 -1.752436 -2.573012 -1.398526 37 1 0 -0.343006 -3.381456 -0.694090 38 1 0 -1.068248 1.334971 -1.262875 39 1 0 -2.717909 0.173095 -2.524418 40 1 0 -5.975969 -1.371750 0.871468 41 1 0 -5.105674 -0.184810 -3.169255 42 1 0 -3.784984 1.870071 2.347816 43 1 0 3.092949 -1.056322 3.208597 44 1 0 -3.189389 4.403930 -0.904501 45 1 0 5.064068 -0.541208 2.339010 46 1 0 3.254692 -0.530787 -1.559482 47 1 0 7.242888 -0.012531 1.340624 48 1 0 5.451968 0.002684 -2.575251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430034 0.000000 3 F 8.750850 4.687457 0.000000 4 O 4.497243 4.261833 6.304223 0.000000 5 N 4.899535 3.420346 6.053569 2.984202 0.000000 6 N 2.573555 5.382690 8.719706 3.123459 4.945677 7 N 5.805214 4.562990 6.340328 2.859710 1.361132 8 N 6.986940 4.558715 5.835072 4.799649 2.196660 9 N 9.349024 12.934206 15.822839 9.619669 11.442440 10 C 3.769695 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123296 6.378135 2.386934 3.823068 12 C 3.502995 2.910339 6.372233 2.406417 1.448891 13 C 4.964906 2.371748 4.139948 2.421681 2.835605 14 C 3.988453 4.114844 6.371788 2.818886 5.004363 15 C 1.755617 4.177255 7.842039 2.980551 4.316003 16 C 5.210840 1.356954 3.592807 3.735918 3.313193 17 C 6.203691 3.617724 3.615031 2.755194 3.619851 18 C 2.542996 6.292045 9.970899 4.342449 5.733424 19 C 6.533626 2.340345 2.347552 4.869846 4.340397 20 C 7.367633 4.114592 2.357893 4.143494 4.581416 21 C 5.764907 3.432849 5.731661 4.208702 1.345601 22 C 1.710305 6.015472 10.141504 5.029915 5.801319 23 C 7.481528 3.594866 1.344255 4.997549 4.858817 24 C 3.975477 7.679928 11.131445 5.174372 6.777577 25 C 6.931786 5.059210 6.174947 4.064703 2.089932 26 C 4.687576 8.734462 12.415732 6.486080 7.792599 27 C 4.985272 8.163095 11.110878 5.013996 7.064228 28 C 6.062489 10.025482 13.530545 7.443622 8.886496 29 C 6.297767 9.530185 12.338347 6.196644 8.252730 30 C 6.763562 10.392398 13.503959 7.326327 9.100908 31 C 8.182227 11.784994 14.765759 8.564220 10.371464 32 H 2.792820 2.384305 6.103114 3.303376 4.044293 33 H 3.169198 3.894563 7.417862 2.544868 2.078338 34 H 3.161200 2.315384 6.432464 3.354516 2.058557 35 H 4.442749 4.959791 6.899099 2.520743 5.199316 36 H 4.846251 3.913250 5.431603 3.125272 5.125760 37 H 3.964939 4.650113 7.071999 3.841591 5.918626 38 H 5.097474 4.559352 6.328688 0.973982 2.528179 39 H 6.397338 4.495214 4.500293 2.338798 3.878571 40 H 6.954766 2.578775 2.611503 5.840614 5.017204 41 H 8.320038 5.198050 2.599299 4.766037 5.400588 42 H 5.638761 2.994055 5.760111 4.855167 2.130650 43 H 2.443806 6.819547 11.099638 6.059363 6.590227 44 H 7.884206 6.062065 6.605310 4.668573 3.130950 45 H 4.404762 8.663034 12.625246 6.916920 7.887630 46 H 4.928187 7.581415 10.212795 4.183435 6.531901 47 H 6.755624 10.860827 14.509624 8.450184 9.722258 48 H 7.127438 10.039397 12.483890 6.422489 8.675749 6 7 8 9 10 6 N 0.000000 7 N 5.282722 0.000000 8 N 7.125262 2.269277 0.000000 9 N 7.620596 11.152594 13.296745 0.000000 10 C 3.259824 2.981957 4.402456 10.472509 0.000000 11 C 2.489960 4.477482 5.836218 10.058490 1.558256 12 C 3.662319 2.431733 3.608418 10.610220 1.545996 13 C 4.680625 3.329020 4.134864 11.886867 1.529506 14 C 2.976565 5.407596 6.876437 10.043151 2.541895 15 C 1.301454 4.944973 6.490693 8.878777 2.539554 16 C 5.549029 4.139645 4.254923 12.994706 2.566496 17 C 5.484121 3.630012 4.466134 12.256978 2.548595 18 C 1.378003 6.117716 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697658 14.281080 3.858724 20 C 6.819303 4.602433 4.890579 13.600101 3.841659 21 C 6.177928 2.211268 1.325443 12.736141 3.512938 22 C 2.318919 6.444849 7.937453 7.764790 4.748046 23 C 7.395725 5.194969 4.979738 14.531323 4.325136 24 C 2.452756 6.938897 8.891454 5.399630 5.567891 25 C 6.594344 1.327911 1.355664 12.344750 4.069097 26 C 3.742705 7.995430 9.863364 4.835587 6.807120 27 C 2.837662 6.985456 9.108516 4.835859 5.723337 28 C 4.879160 8.940839 10.899799 3.515417 7.935564 29 C 4.222148 8.046254 10.219030 3.514426 7.023807 30 C 5.079201 8.971203 11.071216 2.592825 8.038241 31 C 6.469308 10.144716 12.275034 1.169513 9.364060 32 H 3.324370 4.945808 5.917138 10.938253 2.137545 33 H 3.113501 2.718840 4.223248 9.658831 2.161911 34 H 4.068051 3.309111 3.924158 11.203221 2.202348 35 H 2.752432 5.346223 7.080626 9.273421 2.816528 36 H 4.023740 5.500204 6.754209 11.015369 2.759895 37 H 3.183341 6.417065 7.837779 10.016322 3.494641 38 H 3.848790 2.036297 4.122887 9.902827 1.933741 39 H 5.242534 3.558287 4.830420 11.547102 2.716357 40 H 7.615015 5.836858 5.197530 15.126460 4.719945 41 H 7.550287 5.199964 5.514556 13.995446 4.713506 42 H 6.481453 3.238620 2.156154 13.288366 3.897814 43 H 3.361987 7.264591 8.659046 7.723975 5.755723 44 H 7.321922 2.102271 2.148572 12.605200 4.910161 45 H 4.100924 8.244077 9.944804 5.638846 7.038066 46 H 2.461414 6.386188 8.548199 5.654355 5.009860 47 H 5.844840 9.812489 11.704610 3.497660 8.886340 48 H 4.854029 8.327378 10.559998 3.495583 7.401777 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526997 0.000000 14 C 1.524868 3.897545 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820196 4.503115 17 C 3.562040 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466161 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452270 4.840898 5.842572 20 C 4.741724 4.805135 2.441124 4.652935 6.155771 21 C 4.798732 2.532046 3.406171 5.982959 5.410520 22 C 3.907401 4.485807 6.150565 4.791942 2.435308 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050252 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504942 6.180489 26 C 6.160055 6.688355 8.310190 6.611990 4.721834 27 C 5.227420 6.048128 7.132718 5.283738 4.132021 28 C 7.355787 7.866554 9.434951 7.672371 5.972276 29 C 6.591136 7.328046 8.411503 6.556727 5.516242 30 C 7.549566 8.156142 9.488592 7.656463 6.313080 31 C 8.920984 9.494158 10.794079 8.952617 7.719314 32 H 1.095838 2.800778 2.645961 2.150763 2.109983 33 H 2.852154 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893849 4.204444 3.056578 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228141 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741945 39 H 3.744630 3.893706 2.131753 3.595022 4.909761 40 H 5.172842 5.056531 3.427960 5.628004 6.493902 41 H 5.621986 5.717849 3.426282 5.354810 7.007439 42 H 4.941573 2.866059 3.708968 6.203298 5.552964 43 H 4.942680 5.337532 7.144470 5.843040 3.495802 44 H 6.458193 4.456117 4.813261 7.234810 7.034329 45 H 6.337475 6.752504 8.532340 6.954554 4.842739 46 H 4.582765 5.550669 6.334047 4.472167 3.733834 47 H 8.292708 8.716202 10.397158 8.668253 6.865997 48 H 7.061324 7.840246 8.701622 6.855032 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402775 4.126545 6.926037 4.114573 4.740681 22 C 6.650012 7.239910 1.376707 8.011426 8.519652 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779575 1.463864 9.288005 9.147660 25 C 4.568020 4.127706 7.415053 5.157364 4.759231 26 C 9.124216 9.107220 2.503324 10.490435 10.477511 27 C 8.197252 7.624024 2.482351 9.483594 8.982132 28 C 10.336400 10.121124 3.772413 11.691797 11.500017 29 C 9.524608 8.803608 3.759365 10.793575 10.149485 30 C 10.525342 9.993545 4.270568 11.838790 11.359728 31 C 11.874450 11.218545 5.693868 13.172445 12.572959 32 H 2.772249 3.861889 4.307416 4.004163 4.836097 33 H 4.134310 4.466916 3.700738 5.457660 5.718928 34 H 2.952039 4.198985 4.728566 4.236825 5.201153 35 H 4.536970 3.777135 4.084895 5.553132 4.932386 36 H 3.346399 2.967731 5.334200 4.130023 3.813812 37 H 4.554491 4.598187 4.284649 5.518979 5.551424 38 H 3.973562 2.852633 4.935235 5.020433 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308712 4.620112 7.163353 3.951548 5.120585 43 H 7.563247 8.271765 2.221501 8.916541 9.540224 44 H 5.449386 4.657381 8.148063 5.914230 5.172653 45 H 9.207031 9.458913 2.733592 10.582810 10.810101 46 H 7.471052 6.707838 2.674929 8.705130 8.044337 47 H 11.248272 11.131466 4.647435 12.615583 12.512063 48 H 9.896473 8.927535 4.628972 11.106125 10.232799 21 22 23 24 25 21 C 0.000000 22 C 6.831655 0.000000 23 C 4.712654 8.831181 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664363 5.218824 8.242737 0.000000 26 C 8.988229 3.009683 11.079717 1.404624 9.261094 27 C 8.384841 3.777865 9.803631 1.404090 8.289881 28 C 10.114088 4.392372 12.197037 2.426413 10.192597 29 C 9.579989 4.954228 11.045197 2.426793 9.314999 30 C 10.391749 5.209731 12.190232 2.806806 10.224749 31 C 11.665640 6.608605 13.464075 4.230118 11.364244 32 H 4.769457 4.220625 4.865833 5.680617 5.927925 33 H 3.261237 3.777376 6.106301 4.774094 3.893347 34 H 2.649944 4.436692 5.188291 6.039495 4.135365 35 H 6.311417 4.899746 5.687800 4.867307 6.504633 36 H 5.949333 5.809662 4.297977 6.363904 6.447487 37 H 6.865243 4.714026 5.933220 5.295283 7.529930 38 H 3.739665 5.586829 5.062912 5.681613 3.225953 39 H 4.610311 7.203580 3.373268 7.386108 4.186558 40 H 4.582579 8.531008 2.162926 10.015068 5.868508 41 H 5.564425 9.384362 2.145002 9.807243 5.253218 42 H 1.081376 6.874884 4.810033 8.375842 3.149188 43 H 7.546213 1.080706 9.799425 2.937958 8.440865 44 H 3.132702 8.506019 5.764176 8.850071 1.081018 45 H 8.994336 2.702394 11.292731 2.164377 9.473741 46 H 7.867684 4.051525 8.926576 2.148256 7.689539 47 H 10.908472 5.048645 13.172172 3.409699 11.036511 48 H 10.017584 5.899584 11.226764 3.410457 9.563230 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383375 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139132 8.069387 7.517483 8.391148 33 H 5.748028 5.239937 6.896298 6.477634 7.221727 34 H 6.982057 6.636262 8.247125 7.956020 8.687539 35 H 6.245511 4.596860 7.173880 5.788061 6.985824 36 H 7.692669 6.285044 8.740069 7.524621 8.674384 37 H 6.527868 5.374031 7.590674 6.619814 7.638293 38 H 6.928034 5.497780 7.832147 6.594425 7.693485 39 H 8.741817 7.057607 9.649845 8.147384 9.392619 40 H 11.161479 10.312811 12.409511 11.648944 12.641974 41 H 11.164150 9.507912 12.112660 10.597713 11.862424 42 H 9.277608 8.870317 10.478552 10.118860 10.871322 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867535 8.766367 10.700627 9.689730 10.625709 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548185 3.310840 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219388 3.060406 4.288675 4.715928 0.000000 36 H 9.944191 2.495888 4.741206 4.512594 1.773153 37 H 8.929100 2.486823 4.912200 4.842162 1.770622 38 H 8.880732 4.030837 2.562618 3.493846 3.465918 39 H 10.551082 4.312860 4.500885 4.652466 3.456083 40 H 14.001036 4.537090 6.138491 4.707495 6.436131 41 H 13.012856 5.811811 6.567230 6.203827 5.484710 42 H 12.189151 4.674313 3.655761 2.544445 6.693071 43 H 6.607494 5.156875 4.585111 5.191547 5.964883 44 H 11.682649 6.870284 4.781460 5.187376 7.118571 45 H 4.579923 6.829620 5.821772 6.888189 6.745124 46 H 4.593559 5.575371 4.870794 6.225583 3.671751 47 H 2.674581 8.946448 7.721366 9.033259 8.215061 48 H 2.673211 8.049193 7.049620 8.558218 5.969609 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121038 4.650279 2.379670 0.000000 40 H 4.943089 6.182246 5.997289 4.953134 0.000000 41 H 4.481428 6.247239 4.716443 2.499066 4.300428 42 H 6.156892 6.977030 4.550173 5.268496 4.182036 43 H 6.855924 5.695876 6.559566 8.254999 9.370536 44 H 7.140491 8.292068 3.747823 4.554820 6.654139 45 H 8.035057 6.819322 7.355197 9.204474 11.168075 46 H 5.409984 4.671043 4.717715 6.090855 9.582371 47 H 9.745505 8.546081 8.812999 10.685996 13.296833 48 H 7.740951 6.969425 6.783107 8.171812 12.015268 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423721 7.524007 0.000000 44 H 5.464228 4.165662 9.284380 0.000000 45 H 11.571157 9.171699 2.215138 10.153537 0.000000 46 H 8.520962 8.401674 4.799680 8.142887 4.297928 47 H 13.147459 11.232657 4.669134 11.548945 2.454287 48 H 10.576001 10.632262 6.335563 9.840499 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935647 0.0605516 0.0594128 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 3101.8290175929 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2742 1895. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2277 95. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 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 -0.000000327 -0.000004111 -0.000002074 2 9 -0.000000152 -0.000003016 -0.000001928 3 9 0.000000231 0.000001920 -0.000002330 4 8 0.000000124 0.000001844 0.000000727 5 7 -0.000000112 -0.000001538 0.000002887 6 7 -0.000000202 -0.000000317 -0.000001160 7 7 -0.000000222 0.000000275 0.000004245 8 7 -0.000000390 -0.000001553 0.000004995 9 7 0.000000078 0.000003265 0.000002327 10 6 0.000000018 -0.000000001 -0.000000254 11 6 0.000000141 -0.000000482 -0.000002236 12 6 -0.000000155 -0.000001911 0.000001282 13 6 0.000000073 0.000000580 -0.000000896 14 6 0.000000293 0.000001480 -0.000003727 15 6 0.000000035 -0.000001295 -0.000001947 16 6 0.000000044 -0.000000950 -0.000001658 17 6 0.000000219 0.000002569 -0.000000529 18 6 -0.000000115 -0.000001456 -0.000001022 19 6 -0.000000016 -0.000000587 -0.000002160 20 6 0.000000338 0.000003075 -0.000001016 21 6 -0.000000487 -0.000002554 0.000003578 22 6 -0.000000266 -0.000003640 -0.000001106 23 6 0.000000224 0.000001504 -0.000001901 24 6 -0.000000012 -0.000000488 -0.000000245 25 6 -0.000000103 -0.000000111 0.000005566 26 6 -0.000000088 -0.000001680 0.000000224 27 6 0.000000155 0.000001723 -0.000000006 28 6 -0.000000075 -0.000000735 0.000000802 29 6 0.000000198 0.000002696 0.000000741 30 6 0.000000004 0.000001457 0.000001110 31 6 0.000000317 0.000002534 0.000001668 32 1 -0.000000013 -0.000001731 -0.000003149 33 1 -0.000000287 -0.000001946 0.000001945 34 1 -0.000000316 -0.000003371 0.000000554 35 1 0.000000338 0.000002695 -0.000002947 36 1 0.000000351 0.000002070 -0.000004138 37 1 0.000000296 0.000001056 -0.000005237 38 1 0.000000089 0.000001896 0.000002157 39 1 0.000000290 0.000003775 0.000000112 40 1 -0.000000044 -0.000001811 -0.000002780 41 1 0.000000425 0.000004654 -0.000000783 42 1 -0.000000489 -0.000004024 0.000002714 43 1 -0.000000290 -0.000004906 -0.000001007 44 1 -0.000000181 0.000001184 0.000006744 45 1 -0.000000305 -0.000003423 0.000000034 46 1 0.000000222 0.000002657 -0.000000220 47 1 -0.000000186 -0.000001682 0.000001123 48 1 0.000000331 0.000004410 0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006744 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000035 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 DE= -3.73D-11 DEPred=-1.36D-12 R= 2.75D+01 Trust test= 2.75D+01 RLast= 2.85D-05 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 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00143 0.00227 0.00406 0.00561 0.00669 Eigenvalues --- 0.00905 0.01012 0.01377 0.01424 0.01527 Eigenvalues --- 0.01592 0.01810 0.01893 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02138 0.02172 Eigenvalues --- 0.02173 0.02191 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02332 Eigenvalues --- 0.02403 0.02464 0.02840 0.03742 0.03976 Eigenvalues --- 0.04896 0.05016 0.05077 0.05455 0.05628 Eigenvalues --- 0.05669 0.05900 0.06587 0.06875 0.06977 Eigenvalues --- 0.07680 0.08093 0.08442 0.09254 0.12742 Eigenvalues --- 0.14127 0.15135 0.15461 0.15929 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16025 Eigenvalues --- 0.16030 0.16062 0.16099 0.16576 0.17237 Eigenvalues --- 0.17747 0.19231 0.19417 0.20733 0.21894 Eigenvalues --- 0.22455 0.22800 0.23074 0.23710 0.23840 Eigenvalues --- 0.23973 0.24316 0.24784 0.24895 0.24965 Eigenvalues --- 0.25235 0.25477 0.25961 0.26127 0.27112 Eigenvalues --- 0.27702 0.28250 0.29612 0.30822 0.31816 Eigenvalues --- 0.32030 0.32755 0.33279 0.34278 0.34406 Eigenvalues --- 0.34488 0.34513 0.34609 0.34895 0.35355 Eigenvalues --- 0.35373 0.35391 0.35467 0.35548 0.35643 Eigenvalues --- 0.35727 0.35820 0.35906 0.36183 0.36255 Eigenvalues --- 0.36681 0.40547 0.41488 0.42082 0.42431 Eigenvalues --- 0.43286 0.43500 0.44754 0.45431 0.46118 Eigenvalues --- 0.46537 0.46760 0.46917 0.47349 0.47382 Eigenvalues --- 0.47955 0.48430 0.49120 0.49862 0.51122 Eigenvalues --- 0.52232 0.53044 0.54446 0.55404 0.59734 Eigenvalues --- 0.62085 0.64008 1.21901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.65169528D-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= 1.42883320D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 -0.00000 0.00000 -0.00000 -0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 -0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 0.00000 0.00000 0.00000 0.00000 1.93291 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 -0.00000 0.00000 -0.00000 -0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 0.00000 0.00000 0.00000 0.00000 1.87572 A24 1.89819 0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 -0.00000 0.00000 0.00000 0.00000 1.89959 A27 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A28 2.11321 0.00000 0.00000 0.00000 0.00000 2.11321 A29 2.02971 -0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 0.00000 0.00000 -0.00000 -0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A40 2.04533 0.00000 0.00000 0.00000 0.00000 2.04533 A41 2.16034 -0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 -0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 0.00000 0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 0.00000 0.00000 -0.00000 -0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 -0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 0.00000 0.00000 2.13640 A56 2.21555 0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 -0.00000 -0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 0.00000 0.00000 2.06979 A66 2.01537 0.00000 0.00000 0.00000 0.00000 2.01537 A67 2.11548 -0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 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0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.504151D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590412 2 9 0 -3.561805 -1.048581 1.718494 3 9 0 -6.947585 -0.992725 -1.522745 4 8 0 -0.807697 0.399013 -1.193993 5 7 0 -2.257705 1.996760 0.867593 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031128 2.790964 -0.214341 8 7 0 -3.939230 3.410036 0.846562 9 7 0 8.794855 0.585936 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250892 12 6 0 -1.428955 0.829412 1.090660 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969974 15 6 0 0.517612 -1.308601 0.858148 16 6 0 -3.939355 -0.824891 0.434460 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035797 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371498 1.469980 22 6 0 2.418682 -1.092748 2.364822 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068963 3.618272 -0.171818 26 6 0 5.138437 -0.425227 1.262304 27 6 0 4.132661 -0.416411 -0.933225 28 6 0 6.369844 -0.126809 0.707046 29 6 0 5.359693 -0.118008 -1.501018 30 6 0 6.491487 0.029280 -0.683886 31 6 0 7.756017 0.335141 -1.261148 32 1 0 -1.480524 -1.969672 1.008035 33 1 0 -0.389166 1.150147 1.201208 34 1 0 -1.756462 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733655 36 1 0 -1.752437 -2.573016 -1.398519 37 1 0 -0.343008 -3.381459 -0.694081 38 1 0 -1.068245 1.334968 -1.262875 39 1 0 -2.717909 0.173094 -2.524417 40 1 0 -5.975969 -1.371753 0.871467 41 1 0 -5.105673 -0.184811 -3.169255 42 1 0 -3.784983 1.870083 2.347812 43 1 0 3.092952 -1.056323 3.208599 44 1 0 -3.189381 4.403927 -0.904515 45 1 0 5.064076 -0.541243 2.339006 46 1 0 3.254683 -0.530754 -1.559477 47 1 0 7.242894 -0.012561 1.340620 48 1 0 5.451957 0.002721 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750853 4.687457 0.000000 4 O 4.497243 4.261833 6.304223 0.000000 5 N 4.899540 3.420352 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123455 4.945675 7 N 5.805217 4.562996 6.340328 2.859707 1.361132 8 N 6.986946 4.558726 5.835076 4.799648 2.196661 9 N 9.349024 12.934204 15.822836 9.619664 11.442433 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123292 6.378136 2.386933 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114839 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980549 4.316004 16 C 5.210842 1.356954 3.592807 3.735919 3.313196 17 C 6.203693 3.617724 3.615031 2.755194 3.619848 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533629 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143495 4.581414 21 C 5.764914 3.432860 5.731664 4.208702 1.345602 22 C 1.710305 6.015473 10.141506 5.029914 5.801323 23 C 7.481531 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931791 5.059219 6.174950 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486083 7.792607 27 C 4.985272 8.163091 11.110873 5.013985 7.064214 28 C 6.062490 10.025484 13.530546 7.443623 8.886502 29 C 6.297767 9.530181 12.338342 6.196634 8.252716 30 C 6.763562 10.392396 13.503956 7.326323 9.100903 31 C 8.182227 11.784992 14.765756 8.564216 10.371459 32 H 2.792819 2.384301 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161208 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959787 6.899098 2.520743 5.199316 36 H 4.846250 3.913245 5.431603 3.125272 5.125760 37 H 3.964936 4.650107 7.071999 3.841591 5.918626 38 H 5.097474 4.559354 6.328690 0.973982 2.528177 39 H 6.397341 4.495214 4.500293 2.338798 3.878567 40 H 6.954768 2.578775 2.611504 5.840614 5.017208 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638770 2.994069 5.760115 4.855169 2.130651 43 H 2.443806 6.819549 11.099641 6.059363 6.590231 44 H 7.884210 6.062073 6.605313 4.668571 3.130949 45 H 4.404762 8.663039 12.625251 6.916927 7.887648 46 H 4.928188 7.581408 10.212787 4.183417 6.531877 47 H 6.755625 10.860831 14.509627 8.450188 9.722269 48 H 7.127438 10.039391 12.483882 6.422475 8.675727 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296734 0.000000 10 C 3.259822 2.981956 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407594 6.876438 10.043152 2.541895 15 C 1.301454 4.944971 6.490694 8.878777 2.539554 16 C 5.549027 4.139648 4.254931 12.994704 2.566496 17 C 5.484120 3.630008 4.466133 12.256974 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697666 14.281077 3.858724 20 C 6.819302 4.602430 4.890578 13.600097 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512940 22 C 2.318919 6.444851 7.937457 7.764790 4.748048 23 C 7.395724 5.194969 4.979742 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567890 25 C 6.594340 1.327911 1.355664 12.344737 4.069097 26 C 3.742706 7.995437 9.863372 4.835587 6.807123 27 C 2.837662 6.985437 9.108499 4.835859 5.723330 28 C 4.879160 8.940843 10.899805 3.515417 7.935567 29 C 4.222148 8.046234 10.219012 3.514426 7.023801 30 C 5.079201 8.971195 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275024 1.169513 9.364057 32 H 3.324370 4.945808 5.917142 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068053 3.309112 3.924158 11.203223 2.202348 35 H 2.752432 5.346220 7.080626 9.273422 2.816528 36 H 4.023740 5.500202 6.754211 11.015370 2.759894 37 H 3.183342 6.417064 7.837781 10.016326 3.494640 38 H 3.848786 2.036293 4.122886 9.902819 1.933741 39 H 5.242534 3.558280 4.830416 11.547097 2.716357 40 H 7.615014 5.836862 5.197541 15.126458 4.719945 41 H 7.550286 5.199959 5.514553 13.995441 4.713506 42 H 6.481455 3.238620 2.156154 13.288361 3.897817 43 H 3.361987 7.264594 8.659051 7.723975 5.755725 44 H 7.321917 2.102271 2.148572 12.605185 4.910160 45 H 4.100924 8.244095 9.944824 5.638846 7.038073 46 H 2.461414 6.386156 8.548171 5.654356 5.009848 47 H 5.844840 9.812499 11.704622 3.497660 8.886345 48 H 4.854029 8.327349 10.559970 3.495583 7.401767 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175414 3.077244 1.395180 3.820193 4.503115 17 C 3.562042 3.647515 1.396629 3.591499 4.895509 18 C 3.667899 4.466163 5.897015 4.266680 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798734 2.532046 3.406174 5.982961 5.410522 22 C 3.907401 4.485811 6.150567 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642767 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688364 8.310193 6.611987 4.721834 27 C 5.227420 6.048119 7.132712 5.283742 4.132021 28 C 7.355787 7.866560 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411496 6.556731 5.516242 30 C 7.549566 8.156140 9.488589 7.656464 6.313080 31 C 8.920984 9.494156 10.794076 8.952618 7.719314 32 H 1.095838 2.800778 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434095 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595026 4.909762 40 H 5.172840 5.056532 3.427960 5.628000 6.493901 41 H 5.621988 5.717848 3.426282 5.354813 7.007440 42 H 4.941577 2.866060 3.708972 6.203302 5.552968 43 H 4.942680 5.337537 7.144472 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234808 7.034327 45 H 6.337475 6.752519 8.532347 6.954548 4.842739 46 H 4.582764 5.550652 6.334037 4.472176 3.733834 47 H 8.292708 8.716213 10.397162 8.668249 6.865998 48 H 7.061324 7.840232 8.701613 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402782 4.126544 6.926039 4.114580 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147658 25 C 4.568026 4.127704 7.415051 5.157369 4.759230 26 C 9.124219 9.107222 2.503324 10.490437 10.477513 27 C 8.197247 7.624017 2.482351 9.483589 8.982126 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524603 8.803601 3.759365 10.793570 10.149478 30 C 10.525340 9.993542 4.270568 11.838788 11.359725 31 C 11.874447 11.218542 5.693868 13.172443 12.572955 32 H 2.772249 3.861892 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952037 4.198983 4.728571 4.236822 5.201150 35 H 4.536968 3.777137 4.084894 5.553129 4.932387 36 H 3.346396 2.967733 5.334199 4.130019 3.813814 37 H 4.554488 4.598189 4.284649 5.518976 5.551426 38 H 3.973564 2.852634 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308721 4.620113 7.163356 3.951557 5.120587 43 H 7.563250 8.271767 2.221501 8.916543 9.540226 44 H 5.449391 4.657378 8.148060 5.914235 5.172651 45 H 9.207037 9.458920 2.733592 10.582816 10.810106 46 H 7.471043 6.707827 2.674929 8.705122 8.044327 47 H 11.248276 11.131469 4.647436 12.615586 12.512066 48 H 9.896466 8.927525 4.628972 11.106117 10.232789 21 22 23 24 25 21 C 0.000000 22 C 6.831660 0.000000 23 C 4.712657 8.831183 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664366 5.218827 8.242732 0.000000 26 C 8.988239 3.009683 11.079719 1.404624 9.261101 27 C 8.384828 3.777866 9.803626 1.404090 8.289860 28 C 10.114094 4.392372 12.197039 2.426413 10.192600 29 C 9.579975 4.954228 11.045191 2.426793 9.314977 30 C 10.391745 5.209731 12.190229 2.806806 10.224739 31 C 11.665634 6.608605 13.464072 4.230118 11.364232 32 H 4.769460 4.220625 4.865835 5.680617 5.927926 33 H 3.261236 3.777379 6.106301 4.774095 3.893347 34 H 2.649944 4.436699 5.188288 6.039499 4.135365 35 H 6.311419 4.899745 5.687799 4.867306 6.504632 36 H 5.949335 5.809661 4.297976 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681608 3.225950 39 H 4.610308 7.203581 3.373268 7.386107 4.186551 40 H 4.582588 8.531009 2.162926 10.015068 5.868516 41 H 5.564423 9.384364 2.145002 9.807241 5.253214 42 H 1.081376 6.874891 4.810038 8.375843 3.149188 43 H 7.546219 1.080706 9.799427 2.937958 8.440868 44 H 3.132702 8.506020 5.764178 8.850065 1.081018 45 H 8.994355 2.702394 11.292736 2.164377 9.473760 46 H 7.867661 4.051525 8.926567 2.148256 7.689506 47 H 10.908484 5.048645 13.172175 3.409699 11.036522 48 H 10.017562 5.899584 11.226756 3.410457 9.563198 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748037 5.239926 6.896306 6.477625 7.221726 34 H 6.982068 6.636258 8.247134 7.956016 8.687541 35 H 6.245509 4.596863 7.173878 5.788064 6.985824 36 H 7.692667 6.285048 8.740067 7.524624 8.674384 37 H 6.527862 5.374040 7.590670 6.619823 7.638296 38 H 6.928038 5.497764 7.832148 6.594409 7.693478 39 H 8.741820 7.057599 9.649847 8.147376 9.392615 40 H 11.161482 10.312807 12.409513 11.648939 12.641973 41 H 11.164152 9.507906 12.112661 10.597706 11.862421 42 H 9.277618 8.870307 10.478559 10.118849 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766344 10.700630 9.689705 10.625697 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310838 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486822 4.912200 4.842162 1.770622 38 H 8.880724 4.030837 2.562618 3.493845 3.465919 39 H 10.551077 4.312862 4.500884 4.652464 3.456086 40 H 14.001035 4.537090 6.138491 4.707493 6.436128 41 H 13.012851 5.811814 6.567229 6.203824 5.484712 42 H 12.189148 4.674319 3.655760 2.544445 6.693074 43 H 6.607494 5.156876 4.585114 5.191555 5.964882 44 H 11.682635 6.870285 4.781460 5.187376 7.118569 45 H 4.579924 6.829618 5.821790 6.888206 6.745119 46 H 4.593559 5.575373 4.870775 6.225572 3.671759 47 H 2.674581 8.946447 7.721378 9.033272 8.215057 48 H 2.673211 8.049195 7.049605 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121042 4.650283 2.379670 0.000000 40 H 4.943085 6.182242 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716444 2.499066 4.300428 42 H 6.156896 6.977034 4.550173 5.268495 4.182047 43 H 6.855923 5.695874 6.559566 8.255001 9.370539 44 H 7.140490 8.292067 3.747820 4.554813 6.654147 45 H 8.035052 6.819311 7.355207 9.204480 11.168080 46 H 5.409990 4.671061 4.717689 6.090842 9.582364 47 H 9.745502 8.546075 8.813005 10.685999 13.296836 48 H 7.740957 6.969439 6.783085 8.171800 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423723 7.524014 0.000000 44 H 5.464224 4.165662 9.284382 0.000000 45 H 11.571162 9.171719 2.215137 10.153556 0.000000 46 H 8.520951 8.401656 4.799680 8.142851 4.297928 47 H 13.147462 11.232670 4.669134 11.548956 2.454288 48 H 10.575990 10.632245 6.335563 9.840462 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605517 0.0594128 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 3101.8289286249 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1625 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 770. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 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 -0.000000252 -0.000004088 -0.000002009 2 9 -0.000000191 -0.000002977 -0.000001951 3 9 0.000000266 0.000001929 -0.000002320 4 8 0.000000107 0.000001773 0.000000685 5 7 -0.000000271 -0.000001574 0.000003082 6 7 0.000000101 -0.000000196 -0.000001211 7 7 -0.000000188 0.000000177 0.000004358 8 7 -0.000000292 -0.000001651 0.000005030 9 7 0.000000146 0.000003298 0.000002294 10 6 0.000000017 0.000000040 -0.000000255 11 6 0.000000033 -0.000000466 -0.000002337 12 6 -0.000000206 -0.000001849 0.000001310 13 6 0.000000083 0.000000535 -0.000000863 14 6 0.000000273 0.000001433 -0.000003759 15 6 -0.000000030 -0.000001383 -0.000001802 16 6 -0.000000025 -0.000000990 -0.000001655 17 6 0.000000250 0.000002576 -0.000000525 18 6 -0.000000075 -0.000001521 -0.000000867 19 6 0.000000049 -0.000000564 -0.000002167 20 6 0.000000294 0.000003068 -0.000001028 21 6 -0.000000345 -0.000002580 0.000003479 22 6 -0.000000247 -0.000003601 -0.000001262 23 6 0.000000201 0.000001481 -0.000001832 24 6 -0.000000043 -0.000000493 -0.000000194 25 6 -0.000000281 0.000000089 0.000005503 26 6 -0.000000195 -0.000001717 0.000000170 27 6 0.000000114 0.000001724 0.000000121 28 6 -0.000000130 -0.000000757 0.000000928 29 6 0.000000106 0.000002699 0.000000656 30 6 0.000000012 0.000001466 0.000001123 31 6 0.000000341 0.000002508 0.000001658 32 1 -0.000000015 -0.000001723 -0.000003145 33 1 -0.000000219 -0.000001961 0.000001960 34 1 -0.000000310 -0.000003344 0.000000513 35 1 0.000000352 0.000002715 -0.000002950 36 1 0.000000338 0.000002066 -0.000004136 37 1 0.000000307 0.000001042 -0.000005228 38 1 0.000000051 0.000001907 0.000002151 39 1 0.000000332 0.000003801 0.000000083 40 1 -0.000000034 -0.000001804 -0.000002798 41 1 0.000000424 0.000004658 -0.000000800 42 1 -0.000000437 -0.000004017 0.000002614 43 1 -0.000000401 -0.000004913 -0.000001115 44 1 -0.000000175 0.000001194 0.000006729 45 1 -0.000000273 -0.000003391 -0.000000019 46 1 0.000000248 0.000002647 -0.000000231 47 1 -0.000000166 -0.000001673 0.000001127 48 1 0.000000354 0.000004406 0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006729 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000022 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= 4.18D-11 DEPred=-1.50D-12 R=-2.78D+01 Trust test=-2.78D+01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 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 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00399 0.00562 0.00667 Eigenvalues --- 0.00908 0.01012 0.01375 0.01423 0.01527 Eigenvalues --- 0.01592 0.01810 0.01893 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02335 Eigenvalues --- 0.02404 0.02464 0.02832 0.03752 0.03975 Eigenvalues --- 0.04896 0.05014 0.05113 0.05451 0.05628 Eigenvalues --- 0.05669 0.05898 0.06592 0.06867 0.06966 Eigenvalues --- 0.07683 0.08098 0.08447 0.09254 0.12734 Eigenvalues --- 0.14135 0.15108 0.15459 0.15930 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16013 0.16026 Eigenvalues --- 0.16027 0.16061 0.16097 0.16580 0.17235 Eigenvalues --- 0.17777 0.19242 0.19432 0.20747 0.21896 Eigenvalues --- 0.22460 0.22796 0.23076 0.23711 0.23856 Eigenvalues --- 0.23978 0.24326 0.24788 0.24897 0.24965 Eigenvalues --- 0.25236 0.25476 0.25960 0.26132 0.27107 Eigenvalues --- 0.27688 0.28271 0.29613 0.30825 0.31879 Eigenvalues --- 0.32031 0.32751 0.33316 0.34288 0.34403 Eigenvalues --- 0.34487 0.34512 0.34609 0.34896 0.35347 Eigenvalues --- 0.35373 0.35392 0.35464 0.35548 0.35642 Eigenvalues --- 0.35719 0.35820 0.35899 0.36183 0.36269 Eigenvalues --- 0.36687 0.40610 0.41491 0.42017 0.42444 Eigenvalues --- 0.43326 0.43512 0.44763 0.45432 0.46140 Eigenvalues --- 0.46557 0.46761 0.46921 0.47350 0.47365 Eigenvalues --- 0.47938 0.48435 0.49109 0.49840 0.51152 Eigenvalues --- 0.52248 0.53048 0.54476 0.55382 0.59745 Eigenvalues --- 0.62045 0.64120 1.21936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.91354541D-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= 1.42438793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000497 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 3.31764 0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 -0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 -0.00000 0.00000 -0.00000 -0.00000 2.04611 R36 2.62028 0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 -0.00000 0.00000 -0.00000 -0.00000 1.55804 A2 1.86434 -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 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.271782D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455152 2.590410 2 9 0 -3.561805 -1.048578 1.718495 3 9 0 -6.947585 -0.992723 -1.522745 4 8 0 -0.807698 0.399015 -1.193994 5 7 0 -2.257706 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195967 7 7 0 -2.031130 2.790965 -0.214338 8 7 0 -3.939233 3.410032 0.846567 9 7 0 8.794857 0.585933 -1.736203 10 6 0 -1.524002 -0.145533 -0.105398 11 6 0 -0.842105 -1.500611 0.250890 12 6 0 -1.428953 0.829412 1.090659 13 6 0 -2.985893 -0.386697 -0.485008 14 6 0 -0.760187 -2.410554 -0.969978 15 6 0 0.517612 -1.308601 0.858146 16 6 0 -3.939356 -0.824889 0.434460 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035794 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401098 2.371494 1.469984 22 6 0 2.418682 -1.092747 2.364821 23 6 0 -5.660264 -0.796007 -1.189381 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068967 3.618271 -0.171812 26 6 0 5.138435 -0.425219 1.262305 27 6 0 4.132663 -0.416419 -0.933226 28 6 0 6.369842 -0.126802 0.707047 29 6 0 5.359696 -0.118018 -1.501019 30 6 0 6.491489 0.029278 -0.683885 31 6 0 7.756019 0.335138 -1.261147 32 1 0 -1.480524 -1.969672 1.008032 33 1 0 -0.389165 1.150148 1.201207 34 1 0 -1.756459 0.368726 2.023414 35 1 0 -0.120667 -1.965493 -1.733658 36 1 0 -1.752437 -2.573014 -1.398522 37 1 0 -0.343007 -3.381458 -0.694086 38 1 0 -1.068247 1.334969 -1.262876 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371749 0.871468 41 1 0 -5.105673 -0.184812 -3.169256 42 1 0 -3.784983 1.870076 2.347814 43 1 0 3.092950 -1.056322 3.208598 44 1 0 -3.189387 4.403928 -0.904508 45 1 0 5.064073 -0.541227 2.339008 46 1 0 3.254687 -0.530769 -1.559479 47 1 0 7.242892 -0.012548 1.340622 48 1 0 5.451962 0.002704 -2.575249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750851 4.687457 0.000000 4 O 4.497243 4.261834 6.304223 0.000000 5 N 4.899537 3.420348 6.053569 2.984202 0.000000 6 N 2.573555 5.382689 8.719705 3.123457 4.945676 7 N 5.805216 4.562992 6.340327 2.859709 1.361132 8 N 6.986942 4.558718 5.835073 4.799649 2.196660 9 N 9.349025 12.934205 15.822838 9.619667 11.442436 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123295 6.378136 2.386934 3.823068 12 C 3.502997 2.910340 6.372233 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988453 4.114842 6.371788 2.818886 5.004362 15 C 1.755617 4.177255 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735918 3.313193 17 C 6.203692 3.617724 3.615031 2.755194 3.619850 18 C 2.542996 6.292045 9.970899 4.342448 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340397 20 C 7.367634 4.114592 2.357893 4.143494 4.581416 21 C 5.764910 3.432852 5.731662 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801321 23 C 7.481530 3.594866 1.344255 4.997549 4.858817 24 C 3.975477 7.679928 11.131444 5.174370 6.777576 25 C 6.931788 5.059213 6.174947 4.064702 2.089932 26 C 4.687576 8.734464 12.415733 6.486082 7.792603 27 C 4.985272 8.163094 11.110876 5.013991 7.064220 28 C 6.062490 10.025484 13.530545 7.443623 8.886500 29 C 6.297767 9.530183 12.338344 6.196639 8.252722 30 C 6.763562 10.392397 13.503958 7.326325 9.100905 31 C 8.182227 11.784994 14.765758 8.564218 10.371461 32 H 2.792819 2.384304 6.103115 3.303376 4.044293 33 H 3.169199 3.894564 7.417862 2.544869 2.078338 34 H 3.161203 2.315384 6.432463 3.354516 2.058557 35 H 4.442748 4.959790 6.899099 2.520743 5.199316 36 H 4.846250 3.913249 5.431603 3.125272 5.125760 37 H 3.964938 4.650112 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328688 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338797 3.878569 40 H 6.954767 2.578775 2.611504 5.840614 5.017205 41 H 8.320039 5.198050 2.599299 4.766036 5.400587 42 H 5.638764 2.994059 5.760113 4.855168 2.130651 43 H 2.443806 6.819548 11.099639 6.059363 6.590229 44 H 7.884208 6.062067 6.605310 4.668573 3.130949 45 H 4.404762 8.663037 12.625248 6.916925 7.887640 46 H 4.928187 7.581412 10.212791 4.183425 6.531888 47 H 6.755625 10.860830 14.509626 8.450187 9.722264 48 H 7.127438 10.039394 12.483886 6.422482 8.675737 6 7 8 9 10 6 N 0.000000 7 N 5.282720 0.000000 8 N 7.125261 2.269277 0.000000 9 N 7.620596 11.152589 13.296740 0.000000 10 C 3.259823 2.981957 4.402456 10.472508 0.000000 11 C 2.489960 4.477482 5.836219 10.058491 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134865 11.886865 1.529506 14 C 2.976565 5.407595 6.876437 10.043152 2.541895 15 C 1.301454 4.944973 6.490694 8.878778 2.539554 16 C 5.549028 4.139646 4.254926 12.994706 2.566496 17 C 5.484120 3.630011 4.466134 12.256976 2.548595 18 C 1.378003 6.117715 7.906859 6.863372 4.428594 19 C 6.873238 5.025768 4.697660 14.281079 3.858724 20 C 6.819302 4.602432 4.890579 13.600099 3.841659 21 C 6.177927 2.211268 1.325443 12.736137 3.512939 22 C 2.318919 6.444851 7.937455 7.764791 4.748047 23 C 7.395724 5.194968 4.979739 14.531322 4.325136 24 C 2.452756 6.938895 8.891453 5.399631 5.567890 25 C 6.594343 1.327911 1.355664 12.344744 4.069097 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985447 9.108507 4.835859 5.723333 28 C 4.879160 8.940842 10.899803 3.515417 7.935566 29 C 4.222148 8.046244 10.219020 3.514426 7.023804 30 C 5.079201 8.971200 11.071212 2.592826 8.038240 31 C 6.469308 10.144712 12.275029 1.169513 9.364059 32 H 3.324370 4.945809 5.917140 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068051 3.309111 3.924158 11.203221 2.202348 35 H 2.752432 5.346222 7.080627 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417065 7.837780 10.016325 3.494641 38 H 3.848789 2.036296 4.122887 9.902824 1.933741 39 H 5.242534 3.558285 4.830419 11.547099 2.716357 40 H 7.615015 5.836859 5.197533 15.126460 4.719945 41 H 7.550286 5.199962 5.514555 13.995443 4.713505 42 H 6.481453 3.238620 2.156154 13.288363 3.897815 43 H 3.361987 7.264593 8.659048 7.723976 5.755724 44 H 7.321920 2.102271 2.148572 12.605193 4.910161 45 H 4.100924 8.244088 9.944815 5.638846 7.038070 46 H 2.461414 6.386171 8.548184 5.654356 5.009853 47 H 5.844840 9.812495 11.704617 3.497660 8.886343 48 H 4.854029 8.327363 10.559984 3.495583 7.401771 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820195 4.503115 17 C 3.562040 3.647516 1.396629 3.591497 4.895508 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455928 4.380337 2.452271 4.840898 5.842572 20 C 4.741724 4.805135 2.441124 4.652936 6.155771 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485808 6.150566 4.791942 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018055 6.504942 6.180488 26 C 6.160055 6.688359 8.310192 6.611988 4.721834 27 C 5.227420 6.048123 7.132715 5.283740 4.132021 28 C 7.355787 7.866557 9.434952 7.672370 5.972276 29 C 6.591136 7.328041 8.411499 6.556729 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794078 8.952619 7.719315 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733552 1.090652 2.893848 4.204444 3.056579 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092159 2.728887 38 H 3.222288 2.434096 2.691947 3.769567 3.741944 39 H 3.744631 3.893706 2.131753 3.595023 4.909761 40 H 5.172842 5.056531 3.427960 5.628003 6.493902 41 H 5.621987 5.717849 3.426282 5.354811 7.007439 42 H 4.941574 2.866059 3.708970 6.203300 5.552966 43 H 4.942680 5.337534 7.144470 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234809 7.034329 45 H 6.337475 6.752512 8.532344 6.954551 4.842739 46 H 4.582765 5.550659 6.334041 4.472172 3.733834 47 H 8.292708 8.716208 10.397161 8.668251 6.865998 48 H 7.061324 7.840238 8.701617 6.855036 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785524 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402778 4.126545 6.926038 4.114575 4.740681 22 C 6.650013 7.239910 1.376707 8.011427 8.519653 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288005 9.147659 25 C 4.568022 4.127705 7.415052 5.157365 4.759230 26 C 9.124217 9.107221 2.503324 10.490436 10.477512 27 C 8.197250 7.624020 2.482351 9.483592 8.982128 28 C 10.336401 10.121125 3.772413 11.691798 11.500017 29 C 9.524605 8.803604 3.759365 10.793573 10.149481 30 C 10.525341 9.993543 4.270568 11.838789 11.359726 31 C 11.874449 11.218544 5.693868 13.172445 12.572957 32 H 2.772249 3.861890 4.307416 4.004164 4.836098 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952038 4.198984 4.728567 4.236824 5.201151 35 H 4.536970 3.777136 4.084894 5.553131 4.932386 36 H 3.346398 2.967732 5.334200 4.130022 3.813813 37 H 4.554490 4.598187 4.284650 5.518978 5.551424 38 H 3.973563 2.852632 4.935234 5.020433 4.164762 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883543 3.402294 1.083672 42 H 3.308715 4.620113 7.163354 3.951551 5.120586 43 H 7.563248 8.271765 2.221501 8.916542 9.540225 44 H 5.449387 4.657380 8.148062 5.914231 5.172652 45 H 9.207035 9.458917 2.733592 10.582813 10.810104 46 H 7.471048 6.707831 2.674929 8.705126 8.044332 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896470 8.927530 4.628973 11.106121 10.232794 21 22 23 24 25 21 C 0.000000 22 C 6.831657 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029870 2.531729 9.800537 0.000000 25 C 2.088124 7.664364 5.218824 8.242735 0.000000 26 C 8.988234 3.009683 11.079718 1.404624 9.261098 27 C 8.384834 3.777865 9.803628 1.404090 8.289870 28 C 10.114091 4.392372 12.197038 2.426413 10.192600 29 C 9.579981 4.954228 11.045194 2.426793 9.314988 30 C 10.391747 5.209732 12.190231 2.806806 10.224744 31 C 11.665637 6.608605 13.464074 4.230118 11.364239 32 H 4.769458 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777377 6.106301 4.774094 3.893347 34 H 2.649944 4.436695 5.188290 6.039496 4.135365 35 H 6.311418 4.899745 5.687800 4.867306 6.504633 36 H 5.949334 5.809662 4.297977 6.363904 6.447487 37 H 6.865244 4.714025 5.933220 5.295284 7.529929 38 H 3.739665 5.586829 5.062912 5.681611 3.225952 39 H 4.610310 7.203580 3.373268 7.386107 4.186556 40 H 4.582581 8.531009 2.162926 10.015068 5.868510 41 H 5.564424 9.384363 2.145002 9.807242 5.253216 42 H 1.081376 6.874886 4.810035 8.375842 3.149188 43 H 7.546215 1.080706 9.799426 2.937958 8.440866 44 H 3.132702 8.506020 5.764176 8.850069 1.081018 45 H 8.994346 2.702394 11.292734 2.164377 9.473752 46 H 7.867671 4.051525 8.926571 2.148256 7.689522 47 H 10.908479 5.048645 13.172174 3.409699 11.036518 48 H 10.017572 5.899584 11.226760 3.410457 9.563214 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423313 32 H 6.801515 6.139132 8.069387 7.517484 8.391148 33 H 5.748032 5.239930 6.896302 6.477629 7.221725 34 H 6.982062 6.636259 8.247129 7.956017 8.687539 35 H 6.245510 4.596862 7.173879 5.788062 6.985824 36 H 7.692668 6.285046 8.740068 7.524623 8.674384 37 H 6.527865 5.374037 7.590672 6.619819 7.638295 38 H 6.928037 5.497772 7.832148 6.594417 7.693482 39 H 8.741818 7.057602 9.649846 8.147379 9.392617 40 H 11.161481 10.312809 12.409512 11.648942 12.641974 41 H 11.164151 9.507909 12.112661 10.597709 11.862423 42 H 9.277613 8.870311 10.478555 10.118853 10.871321 43 H 2.893157 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766355 10.700630 9.689718 10.625704 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873890 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786473 0.000000 33 H 8.548184 3.310839 0.000000 34 H 10.063633 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288675 4.715928 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912201 4.842162 1.770622 38 H 8.880729 4.030837 2.562618 3.493846 3.465919 39 H 10.551079 4.312860 4.500885 4.652465 3.456084 40 H 14.001036 4.537091 6.138491 4.707494 6.436130 41 H 13.012854 5.811813 6.567230 6.203826 5.484711 42 H 12.189149 4.674315 3.655760 2.544444 6.693072 43 H 6.607495 5.156876 4.585112 5.191550 5.964882 44 H 11.682643 6.870284 4.781460 5.187375 7.118571 45 H 4.579924 6.829619 5.821782 6.888197 6.745122 46 H 4.593559 5.575372 4.870783 6.225576 3.671756 47 H 2.674581 8.946448 7.721372 9.033265 8.215059 48 H 2.673211 8.049194 7.049611 8.558213 5.969613 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969742 4.805640 0.000000 39 H 3.121039 4.650280 2.379670 0.000000 40 H 4.943088 6.182245 5.997289 4.953134 0.000000 41 H 4.481429 6.247240 4.716442 2.499066 4.300428 42 H 6.156893 6.977031 4.550173 5.268496 4.182039 43 H 6.855924 5.695876 6.559566 8.254999 9.370538 44 H 7.140490 8.292068 3.747822 4.554818 6.654140 45 H 8.035054 6.819317 7.355204 9.204477 11.168078 46 H 5.409988 4.671053 4.717702 6.090848 9.582367 47 H 9.745503 8.546078 8.813003 10.685997 13.296835 48 H 7.740955 6.969433 6.783095 8.171806 12.015265 41 42 43 44 45 41 H 0.000000 42 H 6.033643 0.000000 43 H 10.423722 7.524009 0.000000 44 H 5.464226 4.165662 9.284381 0.000000 45 H 11.571159 9.171709 2.215137 10.153548 0.000000 46 H 8.520956 8.401664 4.799680 8.142868 4.297928 47 H 13.147461 11.232663 4.669134 11.548952 2.454288 48 H 10.575995 10.632252 6.335563 9.840480 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935646 0.0605516 0.0594128 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 3101.8289799058 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 811 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2406 907. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 4 cycles NFock= 4 Conv=0.85D-09 -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 -0.000000280 -0.000004101 -0.000002034 2 9 -0.000000157 -0.000002996 -0.000001972 3 9 0.000000245 0.000001922 -0.000002329 4 8 0.000000142 0.000001850 0.000000706 5 7 -0.000000248 -0.000001536 0.000002993 6 7 -0.000000039 -0.000000285 -0.000001217 7 7 -0.000000170 0.000000161 0.000004347 8 7 -0.000000406 -0.000001607 0.000005073 9 7 0.000000198 0.000003292 0.000002275 10 6 0.000000006 0.000000028 -0.000000237 11 6 0.000000076 -0.000000495 -0.000002281 12 6 -0.000000217 -0.000001861 0.000001306 13 6 0.000000069 0.000000542 -0.000000814 14 6 0.000000279 0.000001465 -0.000003736 15 6 -0.000000032 -0.000001319 -0.000001876 16 6 -0.000000007 -0.000000971 -0.000001660 17 6 0.000000230 0.000002575 -0.000000549 18 6 -0.000000086 -0.000001454 -0.000000908 19 6 0.000000036 -0.000000572 -0.000002167 20 6 0.000000301 0.000003076 -0.000001035 21 6 -0.000000340 -0.000002629 0.000003505 22 6 -0.000000253 -0.000003631 -0.000001205 23 6 0.000000216 0.000001487 -0.000001843 24 6 -0.000000029 -0.000000486 -0.000000205 25 6 -0.000000160 0.000000019 0.000005473 26 6 -0.000000123 -0.000001685 0.000000202 27 6 0.000000165 0.000001715 0.000000036 28 6 -0.000000068 -0.000000717 0.000000767 29 6 0.000000266 0.000002699 0.000000738 30 6 0.000000086 0.000001477 0.000001072 31 6 0.000000018 0.000002464 0.000001795 32 1 -0.000000017 -0.000001722 -0.000003147 33 1 -0.000000272 -0.000001964 0.000001939 34 1 -0.000000297 -0.000003355 0.000000532 35 1 0.000000349 0.000002704 -0.000002960 36 1 0.000000354 0.000002071 -0.000004132 37 1 0.000000302 0.000001051 -0.000005230 38 1 0.000000090 0.000001887 0.000002147 39 1 0.000000305 0.000003784 0.000000093 40 1 -0.000000034 -0.000001806 -0.000002791 41 1 0.000000425 0.000004656 -0.000000797 42 1 -0.000000450 -0.000003986 0.000002643 43 1 -0.000000345 -0.000004916 -0.000001066 44 1 -0.000000186 0.000001203 0.000006728 45 1 -0.000000293 -0.000003416 0.000000003 46 1 0.000000227 0.000002659 -0.000000229 47 1 -0.000000200 -0.000001688 0.000001122 48 1 0.000000323 0.000004410 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006728 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 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 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00228 0.00404 0.00561 0.00667 Eigenvalues --- 0.00906 0.01012 0.01377 0.01424 0.01527 Eigenvalues --- 0.01592 0.01810 0.01894 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02138 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02334 Eigenvalues --- 0.02404 0.02464 0.02837 0.03747 0.03976 Eigenvalues --- 0.04898 0.05017 0.05088 0.05454 0.05628 Eigenvalues --- 0.05669 0.05899 0.06603 0.06872 0.06976 Eigenvalues --- 0.07684 0.08097 0.08446 0.09253 0.12736 Eigenvalues --- 0.14127 0.15136 0.15460 0.15930 0.15998 Eigenvalues --- 0.16003 0.16007 0.16009 0.16014 0.16025 Eigenvalues --- 0.16029 0.16062 0.16097 0.16575 0.17237 Eigenvalues --- 0.17762 0.19236 0.19429 0.20746 0.21893 Eigenvalues --- 0.22459 0.22794 0.23075 0.23715 0.23838 Eigenvalues --- 0.23978 0.24322 0.24788 0.24898 0.24965 Eigenvalues --- 0.25238 0.25480 0.25959 0.26133 0.27117 Eigenvalues --- 0.27709 0.28258 0.29621 0.30835 0.31869 Eigenvalues --- 0.32034 0.32756 0.33279 0.34294 0.34407 Eigenvalues --- 0.34489 0.34513 0.34611 0.34896 0.35349 Eigenvalues --- 0.35374 0.35392 0.35465 0.35548 0.35643 Eigenvalues --- 0.35725 0.35827 0.35900 0.36187 0.36260 Eigenvalues --- 0.36693 0.40599 0.41493 0.42089 0.42430 Eigenvalues --- 0.43237 0.43528 0.44757 0.45432 0.46150 Eigenvalues --- 0.46558 0.46764 0.46931 0.47342 0.47376 Eigenvalues --- 0.47936 0.48436 0.49130 0.49851 0.51086 Eigenvalues --- 0.52243 0.53044 0.54459 0.55390 0.59745 Eigenvalues --- 0.62112 0.64094 1.21913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.13626319D-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= 1.42263009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000389 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 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D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D104 3.13928 0.00000 0.00000 0.00000 0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D108 -3.13977 0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 -0.00000 -0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D113 -0.00077 0.00000 0.00000 0.00000 0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 -0.00000 -0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 -0.00000 0.00000 -0.00000 -0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.001251D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455153 2.590412 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992725 -1.522745 4 8 0 -0.807697 0.399014 -1.193993 5 7 0 -2.257706 1.996759 0.867594 6 7 0 1.601004 -1.023007 0.195968 7 7 0 -2.031129 2.790964 -0.214341 8 7 0 -3.939231 3.410035 0.846563 9 7 0 8.794855 0.585935 -1.736204 10 6 0 -1.524002 -0.145534 -0.105397 11 6 0 -0.842105 -1.500611 0.250891 12 6 0 -1.428954 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969975 15 6 0 0.517612 -1.308601 0.858147 16 6 0 -3.939355 -0.824891 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690547 -0.894717 1.029832 19 6 0 -5.271810 -1.035796 0.120704 20 6 0 -4.765741 -0.361198 -2.155510 21 6 0 -3.401097 2.371497 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796009 -1.189381 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618272 -0.171817 26 6 0 5.138436 -0.425225 1.262304 27 6 0 4.132661 -0.416412 -0.933226 28 6 0 6.369843 -0.126808 0.707046 29 6 0 5.359694 -0.118010 -1.501019 30 6 0 6.491488 0.029279 -0.683885 31 6 0 7.756018 0.335141 -1.261147 32 1 0 -1.480524 -1.969672 1.008034 33 1 0 -0.389166 1.150148 1.201208 34 1 0 -1.756461 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733656 36 1 0 -1.752437 -2.573016 -1.398519 37 1 0 -0.343007 -3.381459 -0.694082 38 1 0 -1.068245 1.334968 -1.262875 39 1 0 -2.717909 0.173093 -2.524417 40 1 0 -5.975969 -1.371752 0.871467 41 1 0 -5.105673 -0.184812 -3.169255 42 1 0 -3.784983 1.870081 2.347813 43 1 0 3.092951 -1.056323 3.208598 44 1 0 -3.189383 4.403928 -0.904513 45 1 0 5.064075 -0.541239 2.339007 46 1 0 3.254684 -0.530757 -1.559478 47 1 0 7.242894 -0.012558 1.340620 48 1 0 5.451958 0.002717 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430036 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261833 6.304223 0.000000 5 N 4.899539 3.420351 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945676 7 N 5.805217 4.562995 6.340328 2.859708 1.361132 8 N 6.986945 4.558724 5.835075 4.799648 2.196661 9 N 9.349024 12.934204 15.822836 9.619665 11.442434 10 C 3.769697 2.880054 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502999 2.910341 6.372232 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210842 1.356954 3.592807 3.735919 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292045 9.970899 4.342447 5.733424 19 C 6.533628 2.340345 2.347552 4.869847 4.340399 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764913 3.432858 5.731663 4.208702 1.345602 22 C 1.710305 6.015473 10.141505 5.029915 5.801323 23 C 7.481531 3.594866 1.344256 4.997550 4.858817 24 C 3.975477 7.679928 11.131444 5.174369 6.777576 25 C 6.931790 5.059217 6.174949 4.064701 2.089932 26 C 4.687576 8.734465 12.415734 6.486083 7.792607 27 C 4.985272 8.163092 11.110874 5.013986 7.064215 28 C 6.062490 10.025484 13.530546 7.443623 8.886502 29 C 6.297767 9.530182 12.338342 6.196635 8.252717 30 C 6.763562 10.392396 13.503957 7.326323 9.100904 31 C 8.182227 11.784993 14.765757 8.564216 10.371459 32 H 2.792819 2.384302 6.103116 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161207 2.315384 6.432461 3.354517 2.058557 35 H 4.442747 4.959788 6.899098 2.520743 5.199316 36 H 4.846250 3.913246 5.431603 3.125272 5.125760 37 H 3.964936 4.650108 7.071999 3.841591 5.918626 38 H 5.097475 4.559354 6.328690 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017207 41 H 8.320041 5.198050 2.599299 4.766037 5.400585 42 H 5.638768 2.994066 5.760114 4.855168 2.130651 43 H 2.443806 6.819549 11.099640 6.059363 6.590231 44 H 7.884210 6.062071 6.605312 4.668571 3.130949 45 H 4.404762 8.663039 12.625250 6.916927 7.887647 46 H 4.928188 7.581409 10.212788 4.183418 6.531879 47 H 6.755625 10.860831 14.509627 8.450188 9.722268 48 H 7.127438 10.039391 12.483883 6.422476 8.675729 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152585 13.296736 0.000000 10 C 3.259823 2.981956 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610218 1.545996 13 C 4.680624 3.329020 4.134866 11.886864 1.529506 14 C 2.976565 5.407594 6.876438 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254929 12.994704 2.566496 17 C 5.484120 3.630009 4.466133 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873237 5.025770 4.697664 14.281078 3.858724 20 C 6.819302 4.602431 4.890578 13.600098 3.841659 21 C 6.177927 2.211268 1.325443 12.736134 3.512940 22 C 2.318919 6.444852 7.937457 7.764790 4.748048 23 C 7.395724 5.194969 4.979741 14.531320 4.325136 24 C 2.452756 6.938893 8.891452 5.399630 5.567890 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742706 7.995437 9.863372 4.835587 6.807123 27 C 2.837662 6.985439 9.108501 4.835859 5.723331 28 C 4.879160 8.940843 10.899804 3.515417 7.935566 29 C 4.222148 8.046237 10.219014 3.514426 7.023801 30 C 5.079201 8.971196 11.071209 2.592825 8.038239 31 C 6.469308 10.144708 12.275026 1.169513 9.364058 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113500 2.718841 4.223248 9.658829 2.161911 34 H 4.068053 3.309112 3.924158 11.203222 2.202348 35 H 2.752432 5.346221 7.080626 9.273422 2.816528 36 H 4.023740 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016325 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830417 11.547098 2.716357 40 H 7.615014 5.836861 5.197538 15.126458 4.719945 41 H 7.550286 5.199960 5.514554 13.995442 4.713506 42 H 6.481454 3.238620 2.156154 13.288362 3.897817 43 H 3.361987 7.264594 8.659050 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910161 45 H 4.100924 8.244094 9.944822 5.638846 7.038072 46 H 2.461414 6.386160 8.548174 5.654356 5.009849 47 H 5.844840 9.812499 11.704621 3.497660 8.886344 48 H 4.854029 8.327352 10.559973 3.495583 7.401768 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897544 3.047122 0.000000 15 C 1.501485 2.900738 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466163 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840896 5.842572 20 C 4.741725 4.805134 2.441124 4.652936 6.155772 21 C 4.798734 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485810 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163879 6.528497 24 C 4.932552 5.642766 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504941 6.180488 26 C 6.160055 6.688363 8.310193 6.611987 4.721834 27 C 5.227420 6.048120 7.132713 5.283742 4.132021 28 C 7.355787 7.866560 9.434953 7.672369 5.972276 29 C 6.591136 7.328038 8.411497 6.556731 5.516242 30 C 7.549566 8.156140 9.488590 7.656464 6.313080 31 C 8.920984 9.494157 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733553 1.090652 2.893847 4.204444 3.056581 35 H 2.162178 4.183285 3.501604 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691948 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628001 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941576 2.866060 3.708972 6.203301 5.552967 43 H 4.942680 5.337536 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234808 7.034328 45 H 6.337475 6.752517 8.532346 6.954548 4.842739 46 H 4.582765 5.550653 6.334038 4.472175 3.733834 47 H 8.292708 8.716212 10.397162 8.668250 6.865998 48 H 7.061324 7.840233 8.701614 6.855038 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402781 4.126545 6.926038 4.114579 4.740681 22 C 6.650014 7.239911 1.376707 8.011428 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942065 7.779574 1.463864 9.288004 9.147659 25 C 4.568024 4.127704 7.415051 5.157368 4.759230 26 C 9.124218 9.107222 2.503324 10.490437 10.477513 27 C 8.197248 7.624018 2.482351 9.483590 8.982126 28 C 10.336402 10.121126 3.772413 11.691798 11.500018 29 C 9.524603 8.803602 3.759365 10.793571 10.149479 30 C 10.525341 9.993542 4.270568 11.838789 11.359725 31 C 11.874448 11.218542 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700739 5.457659 5.718927 34 H 2.952037 4.198983 4.728570 4.236823 5.201150 35 H 4.536968 3.777136 4.084894 5.553130 4.932386 36 H 3.346396 2.967733 5.334200 4.130020 3.813814 37 H 4.554489 4.598189 4.284649 5.518977 5.551425 38 H 3.973564 2.852633 4.935232 5.020435 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308719 4.620113 7.163356 3.951555 5.120586 43 H 7.563249 8.271766 2.221501 8.916543 9.540226 44 H 5.449390 4.657378 8.148061 5.914234 5.172651 45 H 9.207037 9.458919 2.733592 10.582815 10.810106 46 H 7.471044 6.707828 2.674929 8.705123 8.044328 47 H 11.248276 11.131469 4.647436 12.615586 12.512066 48 H 9.896467 8.927526 4.628973 11.106118 10.232790 21 22 23 24 25 21 C 0.000000 22 C 6.831659 0.000000 23 C 4.712657 8.831182 0.000000 24 C 8.029869 2.531729 9.800536 0.000000 25 C 2.088124 7.664366 5.218826 8.242733 0.000000 26 C 8.988238 3.009683 11.079719 1.404624 9.261101 27 C 8.384829 3.777865 9.803627 1.404090 8.289863 28 C 10.114093 4.392372 12.197038 2.426413 10.192601 29 C 9.579976 4.954228 11.045192 2.426793 9.314980 30 C 10.391745 5.209731 12.190230 2.806806 10.224741 31 C 11.665634 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865835 5.680617 5.927926 33 H 3.261237 3.777379 6.106301 4.774095 3.893347 34 H 2.649944 4.436698 5.188289 6.039498 4.135365 35 H 6.311418 4.899745 5.687799 4.867306 6.504632 36 H 5.949334 5.809661 4.297977 6.363904 6.447487 37 H 6.865245 4.714024 5.933219 5.295284 7.529929 38 H 3.739665 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582586 8.531009 2.162926 10.015068 5.868514 41 H 5.564423 9.384364 2.145002 9.807241 5.253215 42 H 1.081376 6.874890 4.810037 8.375843 3.149188 43 H 7.546218 1.080706 9.799427 2.937958 8.440867 44 H 3.132702 8.506020 5.764177 8.850066 1.081018 45 H 8.994353 2.702394 11.292736 2.164377 9.473758 46 H 7.867663 4.051525 8.926568 2.148256 7.689510 47 H 10.908483 5.048645 13.172175 3.409699 11.036521 48 H 10.017564 5.899584 11.226757 3.410457 9.563202 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748036 5.239927 6.896305 6.477626 7.221725 34 H 6.982067 6.636258 8.247133 7.956016 8.687540 35 H 6.245509 4.596863 7.173878 5.788064 6.985824 36 H 7.692667 6.285048 8.740068 7.524624 8.674384 37 H 6.527863 5.374040 7.590671 6.619822 7.638296 38 H 6.928038 5.497766 7.832148 6.594411 7.693479 39 H 8.741819 7.057600 9.649847 8.147377 9.392616 40 H 11.161481 10.312807 12.409512 11.648940 12.641973 41 H 11.164152 9.507907 12.112661 10.597706 11.862421 42 H 9.277617 8.870307 10.478558 10.118850 10.871320 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867542 8.766346 10.700631 9.689708 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548184 3.310838 0.000000 34 H 10.063634 2.564225 1.776552 0.000000 35 H 8.219389 3.060406 4.288676 4.715929 0.000000 36 H 9.944192 2.495889 4.741206 4.512593 1.773153 37 H 8.929103 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493846 3.465919 39 H 10.551078 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436128 41 H 13.012852 5.811814 6.567229 6.203825 5.484711 42 H 12.189148 4.674317 3.655760 2.544445 6.693073 43 H 6.607494 5.156876 4.585114 5.191554 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829618 5.821788 6.888204 6.745120 46 H 4.593559 5.575373 4.870777 6.225573 3.671758 47 H 2.674581 8.946448 7.721377 9.033270 8.215058 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650282 2.379670 0.000000 40 H 4.943085 6.182243 5.997291 4.953134 0.000000 41 H 4.481430 6.247241 4.716443 2.499066 4.300428 42 H 6.156895 6.977033 4.550173 5.268495 4.182044 43 H 6.855923 5.695874 6.559566 8.255000 9.370538 44 H 7.140490 8.292067 3.747821 4.554814 6.654145 45 H 8.035052 6.819312 7.355207 9.204480 11.168080 46 H 5.409990 4.671059 4.717692 6.090844 9.582365 47 H 9.745502 8.546075 8.813005 10.685999 13.296836 48 H 7.740957 6.969438 6.783087 8.171802 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033642 0.000000 43 H 10.423723 7.524013 0.000000 44 H 5.464225 4.165662 9.284382 0.000000 45 H 11.571162 9.171716 2.215137 10.153555 0.000000 46 H 8.520952 8.401657 4.799680 8.142855 4.297929 47 H 13.147462 11.232668 4.669134 11.548955 2.454288 48 H 10.575992 10.632246 6.335563 9.840467 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935644 0.0605516 0.0594128 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 3101.8289500941 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1195 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1459 486. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 2 cycles NFock= 2 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 -0.000000319 -0.000004095 -0.000002075 2 9 -0.000000175 -0.000002987 -0.000001930 3 9 0.000000249 0.000001926 -0.000002323 4 8 0.000000064 0.000001831 0.000000717 5 7 -0.000000166 -0.000001388 0.000002777 6 7 -0.000000145 -0.000000251 -0.000001152 7 7 -0.000000339 0.000000103 0.000004568 8 7 -0.000000554 -0.000001458 0.000005060 9 7 0.000000111 0.000003285 0.000002311 10 6 0.000000027 0.000000032 -0.000000233 11 6 0.000000124 -0.000000463 -0.000002249 12 6 -0.000000228 -0.000001804 0.000001338 13 6 0.000000086 0.000000540 -0.000000910 14 6 0.000000285 0.000001457 -0.000003740 15 6 0.000000017 -0.000001362 -0.000001908 16 6 0.000000014 -0.000000970 -0.000001695 17 6 0.000000257 0.000002570 -0.000000489 18 6 -0.000000087 -0.000001509 -0.000000979 19 6 0.000000017 -0.000000576 -0.000002159 20 6 0.000000315 0.000003071 -0.000001024 21 6 -0.000000201 -0.000002799 0.000003575 22 6 -0.000000239 -0.000003614 -0.000001144 23 6 0.000000212 0.000001489 -0.000001860 24 6 -0.000000033 -0.000000491 -0.000000236 25 6 0.000000036 -0.000000050 0.000005370 26 6 -0.000000086 -0.000001690 0.000000229 27 6 0.000000149 0.000001734 0.000000011 28 6 -0.000000079 -0.000000728 0.000000746 29 6 0.000000243 0.000002710 0.000000760 30 6 0.000000031 0.000001469 0.000001106 31 6 0.000000219 0.000002486 0.000001713 32 1 -0.000000004 -0.000001721 -0.000003167 33 1 -0.000000283 -0.000001977 0.000001954 34 1 -0.000000299 -0.000003342 0.000000507 35 1 0.000000340 0.000002699 -0.000002947 36 1 0.000000344 0.000002064 -0.000004140 37 1 0.000000302 0.000001046 -0.000005238 38 1 0.000000084 0.000001863 0.000002138 39 1 0.000000311 0.000003791 0.000000095 40 1 -0.000000040 -0.000001806 -0.000002792 41 1 0.000000424 0.000004656 -0.000000794 42 1 -0.000000493 -0.000004016 0.000002679 43 1 -0.000000333 -0.000004907 -0.000001044 44 1 -0.000000214 0.000001224 0.000006732 45 1 -0.000000298 -0.000003406 0.000000018 46 1 0.000000223 0.000002646 -0.000000221 47 1 -0.000000197 -0.000001681 0.000001132 48 1 0.000000328 0.000004402 0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006732 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000032 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= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 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 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00229 0.00404 0.00559 0.00666 Eigenvalues --- 0.00906 0.01011 0.01376 0.01423 0.01526 Eigenvalues --- 0.01592 0.01810 0.01894 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02137 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02335 Eigenvalues --- 0.02405 0.02464 0.02833 0.03741 0.03977 Eigenvalues --- 0.04896 0.05022 0.05108 0.05452 0.05628 Eigenvalues --- 0.05669 0.05899 0.06605 0.06877 0.06975 Eigenvalues --- 0.07683 0.08114 0.08442 0.09254 0.12738 Eigenvalues --- 0.14126 0.15147 0.15462 0.15932 0.16000 Eigenvalues --- 0.16003 0.16006 0.16008 0.16014 0.16024 Eigenvalues --- 0.16043 0.16065 0.16096 0.16567 0.17238 Eigenvalues --- 0.17772 0.19238 0.19430 0.20725 0.21895 Eigenvalues --- 0.22452 0.22799 0.23080 0.23714 0.23847 Eigenvalues --- 0.23983 0.24318 0.24785 0.24903 0.24965 Eigenvalues --- 0.25236 0.25472 0.25951 0.26138 0.27114 Eigenvalues --- 0.27675 0.28271 0.29623 0.30836 0.31944 Eigenvalues --- 0.32074 0.32732 0.33274 0.34301 0.34415 Eigenvalues --- 0.34493 0.34513 0.34618 0.34898 0.35344 Eigenvalues --- 0.35374 0.35392 0.35461 0.35548 0.35641 Eigenvalues --- 0.35719 0.35843 0.35897 0.36212 0.36247 Eigenvalues --- 0.36700 0.40657 0.41508 0.42144 0.42428 Eigenvalues --- 0.43219 0.43527 0.44674 0.45433 0.46154 Eigenvalues --- 0.46503 0.46765 0.46934 0.47309 0.47402 Eigenvalues --- 0.47907 0.48437 0.49116 0.49826 0.50762 Eigenvalues --- 0.52203 0.53038 0.54457 0.55403 0.59811 Eigenvalues --- 0.62356 0.64319 1.21966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.07099862D-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= 1.41963786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000282 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 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 -0.00000 0.00000 -0.00000 -0.00000 1.84056 R7 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57217 R8 2.73801 -0.00000 0.00000 -0.00000 -0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 -0.00000 0.00000 -0.00000 -0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 0.00000 0.00000 0.00000 0.00000 2.50472 R14 2.56183 0.00000 0.00000 0.00000 0.00000 2.56183 R15 2.21006 -0.00000 0.00000 -0.00000 -0.00000 2.21006 R16 2.94468 0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 0.00000 0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R32 2.60160 0.00000 0.00000 0.00000 0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 -0.00000 0.00000 -0.00000 -0.00000 2.62028 R37 2.04784 -0.00000 0.00000 -0.00000 -0.00000 2.04784 R38 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R39 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R40 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R41 2.65335 0.00000 0.00000 0.00000 0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 0.00000 0.00000 0.00000 0.00000 2.61420 R44 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R45 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R46 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R47 2.65495 -0.00000 0.00000 -0.00000 -0.00000 2.65495 R48 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R49 2.65260 -0.00000 0.00000 -0.00000 -0.00000 2.65260 R50 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 0.00000 0.00000 0.00000 0.00000 2.09124 A4 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A5 2.26723 -0.00000 0.00000 -0.00000 -0.00000 2.26723 A6 1.95059 0.00000 0.00000 0.00000 0.00000 1.95059 A7 1.78029 0.00000 0.00000 0.00000 0.00000 1.78029 A8 1.78549 -0.00000 0.00000 -0.00000 -0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 0.00000 0.00000 0.00000 0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A16 1.95795 0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 -0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 -0.00000 0.00000 -0.00000 -0.00000 1.90610 A20 1.87851 0.00000 0.00000 0.00000 0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 0.00000 0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 0.00000 0.00000 1.89819 A25 1.95715 -0.00000 0.00000 -0.00000 -0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 -0.00000 -0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 0.00000 0.00000 0.00000 0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 -0.00000 0.00000 -0.00000 -0.00000 1.88987 A36 1.98693 0.00000 0.00000 0.00000 0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 -0.00000 0.00000 -0.00000 -0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 -0.00000 0.00000 0.00000 0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 -0.00000 0.00000 -0.00000 -0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 0.00000 0.00000 -0.00000 -0.00000 2.19982 A48 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A51 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 A52 2.12206 -0.00000 0.00000 -0.00000 -0.00000 2.12206 A53 2.09495 -0.00000 0.00000 -0.00000 -0.00000 2.09495 A54 1.93119 -0.00000 0.00000 -0.00000 -0.00000 1.93119 A55 2.13640 0.00000 0.00000 0.00000 0.00000 2.13640 A56 2.21555 -0.00000 0.00000 -0.00000 -0.00000 2.21555 A57 1.92795 -0.00000 0.00000 -0.00000 -0.00000 1.92795 A58 2.10404 0.00000 0.00000 0.00000 0.00000 2.10404 A59 2.25113 0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 -0.00000 -0.00000 2.06807 A61 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 0.00000 0.00000 2.11548 A68 2.15230 -0.00000 0.00000 -0.00000 -0.00000 2.15230 A69 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A70 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A71 2.07392 0.00000 0.00000 0.00000 0.00000 2.07392 A72 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A73 2.07355 -0.00000 0.00000 -0.00000 -0.00000 2.07355 A74 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A75 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A76 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A77 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A78 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A79 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A80 2.08995 -0.00000 0.00000 0.00000 0.00000 2.08995 A81 2.08847 0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 0.00000 0.00000 0.00000 0.00000 -3.12972 D3 -0.00648 -0.00000 0.00000 -0.00000 -0.00000 -0.00648 D4 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 -0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 -0.00000 0.00000 -0.00000 -0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 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=-4.355595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762508 -1.455150 2.590413 2 9 0 -3.561808 -1.048579 1.718494 3 9 0 -6.947582 -0.992725 -1.522751 4 8 0 -0.807696 0.399015 -1.193990 5 7 0 -2.257707 1.996759 0.867596 6 7 0 1.601004 -1.023007 0.195969 7 7 0 -2.031130 2.790965 -0.214337 8 7 0 -3.939234 3.410034 0.846565 9 7 0 8.794855 0.585933 -1.736208 10 6 0 -1.524002 -0.145533 -0.105395 11 6 0 -0.842105 -1.500611 0.250894 12 6 0 -1.428956 0.829412 1.090662 13 6 0 -2.985892 -0.386698 -0.485008 14 6 0 -0.760188 -2.410555 -0.969973 15 6 0 0.517612 -1.308600 0.858149 16 6 0 -3.939356 -0.824890 0.434459 17 6 0 -3.439153 -0.162284 -1.786840 18 6 0 2.690547 -0.894716 1.029832 19 6 0 -5.271810 -1.035796 0.120700 20 6 0 -4.765738 -0.361198 -2.155513 21 6 0 -3.401100 2.371495 1.469983 22 6 0 2.418683 -1.092746 2.364822 23 6 0 -5.660262 -0.796009 -1.189386 24 6 0 3.998797 -0.576507 0.455269 25 6 0 -3.068965 3.618272 -0.171814 26 6 0 5.138437 -0.425224 1.262303 27 6 0 4.132661 -0.416415 -0.933227 28 6 0 6.369844 -0.126807 0.707044 29 6 0 5.359693 -0.118013 -1.501020 30 6 0 6.491488 0.029278 -0.683888 31 6 0 7.756017 0.335138 -1.261150 32 1 0 -1.480524 -1.969671 1.008036 33 1 0 -0.389168 1.150148 1.201212 34 1 0 -1.756464 0.368727 2.023416 35 1 0 -0.120669 -1.965494 -1.733654 36 1 0 -1.752438 -2.573016 -1.398516 37 1 0 -0.343007 -3.381458 -0.694080 38 1 0 -1.068245 1.334969 -1.262873 39 1 0 -2.717905 0.173094 -2.524417 40 1 0 -5.975970 -1.371752 0.871463 41 1 0 -5.105668 -0.184812 -3.169259 42 1 0 -3.784987 1.870078 2.347813 43 1 0 3.092953 -1.056320 3.208599 44 1 0 -3.189384 4.403929 -0.904509 45 1 0 5.064076 -0.541236 2.339006 46 1 0 3.254683 -0.530760 -1.559478 47 1 0 7.242894 -0.012556 1.340618 48 1 0 5.451958 0.002713 -2.575250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430040 0.000000 3 F 8.750855 4.687457 0.000000 4 O 4.497242 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984202 0.000000 6 N 2.573555 5.382691 8.719704 3.123455 4.945677 7 N 5.805216 4.562993 6.340328 2.859709 1.361132 8 N 6.986945 4.558722 5.835076 4.799649 2.196661 9 N 9.349024 12.934207 15.822833 9.619663 11.442437 10 C 3.769696 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123294 6.378136 2.386933 3.823068 12 C 3.502998 2.910341 6.372233 2.406417 1.448891 13 C 4.964908 2.371748 4.139948 2.421681 2.835606 14 C 3.988452 4.114839 6.371786 2.818887 5.004362 15 C 1.755617 4.177257 7.842040 2.980548 4.316004 16 C 5.210844 1.356954 3.592807 3.735918 3.313195 17 C 6.203693 3.617724 3.615031 2.755194 3.619850 18 C 2.542997 6.292048 9.970899 4.342446 5.733426 19 C 6.533631 2.340345 2.347552 4.869847 4.340398 20 C 7.367636 4.114592 2.357893 4.143494 4.581415 21 C 5.764913 3.432855 5.731664 4.208702 1.345602 22 C 1.710305 6.015477 10.141507 5.029913 5.801324 23 C 7.481532 3.594866 1.344256 4.997549 4.858817 24 C 3.975477 7.679931 11.131443 5.174368 6.777578 25 C 6.931789 5.059215 6.174949 4.064702 2.089932 26 C 4.687577 8.734468 12.415734 6.486081 7.792608 27 C 4.985272 8.163094 11.110871 5.013986 7.064218 28 C 6.062490 10.025487 13.530544 7.443621 8.886504 29 C 6.297767 9.530184 12.338340 6.196634 8.252721 30 C 6.763562 10.392399 13.503954 7.326322 9.100907 31 C 8.182227 11.784996 14.765754 8.564215 10.371462 32 H 2.792820 2.384304 6.103117 3.303376 4.044293 33 H 3.169198 3.894564 7.417862 2.544869 2.078338 34 H 3.161208 2.315384 6.432462 3.354517 2.058557 35 H 4.442748 4.959788 6.899095 2.520743 5.199316 36 H 4.846250 3.913244 5.431600 3.125274 5.125760 37 H 3.964937 4.650109 7.071998 3.841591 5.918626 38 H 5.097473 4.559353 6.328689 0.973982 2.528178 39 H 6.397339 4.495214 4.500293 2.338797 3.878568 40 H 6.954771 2.578775 2.611504 5.840614 5.017206 41 H 8.320041 5.198050 2.599299 4.766036 5.400586 42 H 5.638769 2.994063 5.760115 4.855168 2.130651 43 H 2.443806 6.819554 11.099642 6.059361 6.590232 44 H 7.884209 6.062070 6.605312 4.668573 3.130949 45 H 4.404762 8.663043 12.625250 6.916925 7.887647 46 H 4.928188 7.581411 10.212785 4.183419 6.531883 47 H 6.755625 10.860834 14.509626 8.450186 9.722270 48 H 7.127438 10.039393 12.483879 6.422476 8.675733 6 7 8 9 10 6 N 0.000000 7 N 5.282719 0.000000 8 N 7.125262 2.269277 0.000000 9 N 7.620597 11.152587 13.296739 0.000000 10 C 3.259822 2.981957 4.402457 10.472507 0.000000 11 C 2.489960 4.477481 5.836220 10.058490 1.558256 12 C 3.662320 2.431733 3.608419 10.610221 1.545996 13 C 4.680623 3.329020 4.134866 11.886863 1.529506 14 C 2.976564 5.407595 6.876438 10.043152 2.541895 15 C 1.301454 4.944972 6.490695 8.878778 2.539554 16 C 5.549028 4.139647 4.254929 12.994705 2.566496 17 C 5.484118 3.630010 4.466135 12.256971 2.548595 18 C 1.378003 6.117715 7.906861 6.863372 4.428594 19 C 6.873238 5.025769 4.697664 14.281077 3.858724 20 C 6.819300 4.602431 4.890580 13.600094 3.841659 21 C 6.177928 2.211268 1.325443 12.736138 3.512940 22 C 2.318919 6.444851 7.937458 7.764791 4.748047 23 C 7.395723 5.194969 4.979742 14.531317 4.325136 24 C 2.452756 6.938895 8.891454 5.399630 5.567890 25 C 6.594342 1.327911 1.355664 12.344742 4.069097 26 C 3.742706 7.995437 9.863373 4.835587 6.807123 27 C 2.837662 6.985442 9.108504 4.835859 5.723331 28 C 4.879160 8.940844 10.899807 3.515417 7.935566 29 C 4.222148 8.046240 10.219017 3.514426 7.023802 30 C 5.079201 8.971199 11.071212 2.592825 8.038239 31 C 6.469308 10.144711 12.275029 1.169513 9.364058 32 H 3.324370 4.945808 5.917141 10.938254 2.137545 33 H 3.113502 2.718841 4.223248 9.658833 2.161911 34 H 4.068055 3.309111 3.924158 11.203226 2.202348 35 H 2.752432 5.346222 7.080626 9.273422 2.816528 36 H 4.023740 5.500204 6.754210 11.015370 2.759895 37 H 3.183341 6.417065 7.837780 10.016324 3.494640 38 H 3.848786 2.036295 4.122887 9.902820 1.933741 39 H 5.242531 3.558283 4.830419 11.547093 2.716357 40 H 7.615015 5.836860 5.197537 15.126459 4.719945 41 H 7.550283 5.199961 5.514556 13.995436 4.713505 42 H 6.481456 3.238620 2.156154 13.288366 3.897816 43 H 3.361987 7.264593 8.659051 7.723975 5.755724 44 H 7.321919 2.102271 2.148572 12.605189 4.910161 45 H 4.100924 8.244093 9.944823 5.638846 7.038072 46 H 2.461414 6.386164 8.548178 5.654356 5.009850 47 H 5.844841 9.812499 11.704623 3.497660 8.886344 48 H 4.854030 8.327356 10.559978 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525505 2.526996 0.000000 14 C 1.524868 3.897545 3.047121 0.000000 15 C 1.501485 2.900739 3.863744 2.487791 0.000000 16 C 3.175415 3.077244 1.395180 3.820193 4.503116 17 C 3.562041 3.647515 1.396629 3.591496 4.895508 18 C 3.667899 4.466164 5.897015 4.266680 2.218653 19 C 4.455928 4.380337 2.452271 4.840895 5.842573 20 C 4.741724 4.805134 2.441124 4.652934 6.155771 21 C 4.798733 2.532046 3.406173 5.982960 5.410522 22 C 3.907401 4.485811 6.150567 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163877 6.528497 24 C 4.932552 5.642769 7.050251 5.295563 3.580073 25 C 5.598263 3.472926 4.018056 6.504942 6.180488 26 C 6.160055 6.688364 8.310193 6.611987 4.721834 27 C 5.227420 6.048123 7.132712 5.283741 4.132021 28 C 7.355787 7.866562 9.434952 7.672368 5.972276 29 C 6.591136 7.328041 8.411496 6.556730 5.516242 30 C 7.549566 8.156143 9.488589 7.656463 6.313080 31 C 8.920984 9.494159 10.794075 8.952618 7.719314 32 H 1.095838 2.800777 2.645963 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642988 34 H 2.733553 1.090652 2.893848 4.204444 3.056582 35 H 2.162178 4.183286 3.501602 1.090996 2.748882 36 H 2.167790 4.228140 2.671310 1.092979 3.441571 37 H 2.163253 4.700641 3.999643 1.092158 2.728886 38 H 3.222288 2.434096 2.691947 3.769567 3.741942 39 H 3.744631 3.893705 2.131753 3.595023 4.909760 40 H 5.172841 5.056532 3.427960 5.628000 6.493903 41 H 5.621987 5.717848 3.426282 5.354810 7.007439 42 H 4.941576 2.866059 3.708971 6.203300 5.552968 43 H 4.942680 5.337537 7.144472 5.843039 3.495803 44 H 6.458193 4.456117 4.813262 7.234809 7.034328 45 H 6.337475 6.752519 8.532346 6.954548 4.842739 46 H 4.582764 5.550657 6.334037 4.472174 3.733834 47 H 8.292708 8.716213 10.397161 8.668249 6.865998 48 H 7.061324 7.840237 8.701613 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656948 6.785523 0.000000 19 C 1.385048 2.785743 8.015332 0.000000 20 C 2.757875 1.391156 8.125715 2.427414 0.000000 21 C 3.402780 4.126546 6.926040 4.114578 4.740682 22 C 6.650016 7.239910 1.376707 8.011430 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942066 7.779572 1.463864 9.288005 9.147656 25 C 4.568024 4.127706 7.415052 5.157367 4.759231 26 C 9.124220 9.107220 2.503324 10.490438 10.477511 27 C 8.197248 7.624015 2.482351 9.483589 8.982123 28 C 10.336403 10.121123 3.772413 11.691799 11.500015 29 C 9.524604 8.803599 3.759365 10.793570 10.149475 30 C 10.525341 9.993539 4.270568 11.838788 11.359722 31 C 11.874448 11.218539 5.693868 13.172443 12.572952 32 H 2.772250 3.861892 4.307416 4.004165 4.836100 33 H 4.134310 4.466916 3.700741 5.457660 5.718927 34 H 2.952038 4.198984 4.728573 4.236823 5.201151 35 H 4.536966 3.777133 4.084894 5.553127 4.932383 36 H 3.346394 2.967732 5.334199 4.130018 3.813812 37 H 4.554489 4.598187 4.284648 5.518976 5.551424 38 H 3.973563 2.852632 4.935231 5.020434 4.164762 39 H 3.353038 1.084757 6.559288 3.870464 2.148296 40 H 2.153561 3.868440 8.681081 1.082752 3.412985 41 H 3.841453 2.165378 8.883541 3.402294 1.083672 42 H 3.308718 4.620114 7.163358 3.951554 5.120587 43 H 7.563252 8.271766 2.221501 8.916546 9.540226 44 H 5.449389 4.657380 8.148061 5.914234 5.172653 45 H 9.207038 9.458917 2.733592 10.582817 10.810104 46 H 7.471044 6.707825 2.674929 8.705122 8.044325 47 H 11.248277 11.131466 4.647436 12.615587 12.512063 48 H 9.896467 8.927523 4.628973 11.106117 10.232786 21 22 23 24 25 21 C 0.000000 22 C 6.831660 0.000000 23 C 4.712657 8.831184 0.000000 24 C 8.029872 2.531730 9.800535 0.000000 25 C 2.088124 7.664365 5.218826 8.242735 0.000000 26 C 8.988240 3.009683 11.079718 1.404624 9.261101 27 C 8.384833 3.777866 9.803625 1.404090 8.289866 28 C 10.114096 4.392372 12.197037 2.426413 10.192602 29 C 9.579980 4.954229 11.045189 2.426793 9.314983 30 C 10.391748 5.209732 12.190228 2.806806 10.224743 31 C 11.665638 6.608605 13.464071 4.230118 11.364237 32 H 4.769459 4.220625 4.865836 5.680617 5.927926 33 H 3.261236 3.777379 6.106301 4.774098 3.893347 34 H 2.649943 4.436700 5.188289 6.039501 4.135364 35 H 6.311418 4.899745 5.687796 4.867306 6.504633 36 H 5.949334 5.809661 4.297974 6.363904 6.447488 37 H 6.865244 4.714024 5.933218 5.295283 7.529929 38 H 3.739665 5.586827 5.062913 5.681608 3.225952 39 H 4.610310 7.203579 3.373268 7.386103 4.186555 40 H 4.582585 8.531013 2.162926 10.015070 5.868513 41 H 5.564425 9.384362 2.145002 9.807238 5.253217 42 H 1.081376 6.874892 4.810037 8.375846 3.149188 43 H 7.546219 1.080706 9.799428 2.937958 8.440867 44 H 3.132702 8.506020 5.764178 8.850067 1.081018 45 H 8.994355 2.702394 11.292736 2.164377 9.473758 46 H 7.867667 4.051525 8.926566 2.148256 7.689514 47 H 10.908485 5.048645 13.172174 3.409699 11.036522 48 H 10.017568 5.899584 11.226754 3.410457 9.563206 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748038 5.239932 6.896307 6.477630 7.221729 34 H 6.982070 6.636262 8.247136 7.956020 8.687544 35 H 6.245509 4.596863 7.173878 5.788063 6.985824 36 H 7.692667 6.285047 8.740067 7.524623 8.674384 37 H 6.527862 5.374038 7.590670 6.619820 7.638294 38 H 6.928036 5.497766 7.832147 6.594412 7.693479 39 H 8.741815 7.057596 9.649842 8.147372 9.392611 40 H 11.161484 10.312808 12.409514 11.648940 12.641974 41 H 11.164149 9.507902 12.112657 10.597701 11.862417 42 H 9.277620 8.870311 10.478562 10.118854 10.871324 43 H 2.893157 4.318008 4.226084 5.310277 5.280153 44 H 9.867542 8.766349 10.700631 9.689711 10.625701 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548188 3.310838 0.000000 34 H 10.063637 2.564224 1.776552 0.000000 35 H 8.219389 3.060406 4.288677 4.715929 0.000000 36 H 9.944192 2.495888 4.741207 4.512592 1.773152 37 H 8.929102 2.486823 4.912201 4.842162 1.770622 38 H 8.880725 4.030837 2.562619 3.493846 3.465919 39 H 10.551073 4.312862 4.500884 4.652465 3.456082 40 H 14.001036 4.537092 6.138491 4.707494 6.436126 41 H 13.012847 5.811815 6.567229 6.203825 5.484707 42 H 12.189152 4.674316 3.655760 2.544444 6.693072 43 H 6.607495 5.156876 4.585114 5.191556 5.964882 44 H 11.682639 6.870285 4.781460 5.187375 7.118570 45 H 4.579924 6.829619 5.821789 6.888207 6.745120 46 H 4.593559 5.575373 4.870782 6.225577 3.671757 47 H 2.674581 8.946448 7.721379 9.033273 8.215058 48 H 2.673211 8.049195 7.049611 8.558214 5.969614 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969744 4.805640 0.000000 39 H 3.121041 4.650281 2.379669 0.000000 40 H 4.943083 6.182242 5.997290 4.953134 0.000000 41 H 4.481429 6.247239 4.716442 2.499066 4.300428 42 H 6.156893 6.977032 4.550174 5.268496 4.182043 43 H 6.855923 5.695875 6.559564 8.254998 9.370542 44 H 7.140491 8.292068 3.747822 4.554817 6.654144 45 H 8.035052 6.819312 7.355205 9.204476 11.168083 46 H 5.409989 4.671057 4.717693 6.090840 9.582365 47 H 9.745502 8.546075 8.813003 10.685995 13.296838 48 H 7.740956 6.969435 6.783088 8.171797 12.015262 41 42 43 44 45 41 H 0.000000 42 H 6.033644 0.000000 43 H 10.423722 7.524016 0.000000 44 H 5.464227 4.165662 9.284381 0.000000 45 H 11.571159 9.171719 2.215137 10.153554 0.000000 46 H 8.520948 8.401661 4.799680 8.142858 4.297929 47 H 13.147458 11.232672 4.669134 11.548955 2.454288 48 H 10.575986 10.632251 6.335563 9.840471 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935643 0.0605516 0.0594128 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 3101.8288963263 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3418 3124. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3156 621. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.43D-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 -0.000000218 -0.000004095 -0.000001960 2 9 -0.000000155 -0.000003001 -0.000001937 3 9 0.000000306 0.000001931 -0.000002311 4 8 0.000000173 0.000001788 0.000000679 5 7 -0.000000274 -0.000001688 0.000003176 6 7 0.000000224 -0.000000223 -0.000001283 7 7 -0.000000057 0.000000270 0.000004155 8 7 -0.000000156 -0.000001771 0.000005028 9 7 0.000000240 0.000003306 0.000002253 10 6 0.000000028 0.000000044 -0.000000288 11 6 -0.000000004 -0.000000493 -0.000002381 12 6 -0.000000204 -0.000001921 0.000001277 13 6 0.000000107 0.000000562 -0.000000771 14 6 0.000000265 0.000001444 -0.000003756 15 6 -0.000000050 -0.000001344 -0.000001755 16 6 -0.000000092 -0.000000992 -0.000001627 17 6 0.000000183 0.000002582 -0.000000635 18 6 -0.000000121 -0.000001481 -0.000000802 19 6 0.000000043 -0.000000561 -0.000002199 20 6 0.000000283 0.000003063 -0.000001008 21 6 -0.000000551 -0.000002394 0.000003458 22 6 -0.000000251 -0.000003610 -0.000001311 23 6 0.000000183 0.000001479 -0.000001833 24 6 -0.000000048 -0.000000493 -0.000000176 25 6 -0.000000419 0.000000099 0.000005599 26 6 -0.000000187 -0.000001698 0.000000174 27 6 0.000000131 0.000001706 0.000000097 28 6 -0.000000106 -0.000000733 0.000000843 29 6 0.000000198 0.000002693 0.000000696 30 6 0.000000127 0.000001488 0.000001068 31 6 0.000000040 0.000002460 0.000001788 32 1 -0.000000042 -0.000001731 -0.000003117 33 1 -0.000000190 -0.000001944 0.000001943 34 1 -0.000000317 -0.000003372 0.000000552 35 1 0.000000359 0.000002722 -0.000002957 36 1 0.000000338 0.000002070 -0.000004131 37 1 0.000000310 0.000001044 -0.000005216 38 1 0.000000050 0.000001929 0.000002181 39 1 0.000000330 0.000003794 0.000000083 40 1 -0.000000026 -0.000001802 -0.000002796 41 1 0.000000431 0.000004658 -0.000000796 42 1 -0.000000410 -0.000003995 0.000002601 43 1 -0.000000413 -0.000004920 -0.000001134 44 1 -0.000000153 0.000001150 0.000006750 45 1 -0.000000284 -0.000003408 -0.000000022 46 1 0.000000236 0.000002657 -0.000000228 47 1 -0.000000188 -0.000001684 0.000001125 48 1 0.000000331 0.000004411 0.000000903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000030 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= 6.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 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 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00142 0.00229 0.00404 0.00561 0.00668 Eigenvalues --- 0.00906 0.01011 0.01376 0.01423 0.01527 Eigenvalues --- 0.01592 0.01811 0.01894 0.02027 0.02042 Eigenvalues --- 0.02089 0.02118 0.02125 0.02138 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02335 Eigenvalues --- 0.02404 0.02464 0.02837 0.03759 0.03977 Eigenvalues --- 0.04897 0.05018 0.05090 0.05454 0.05628 Eigenvalues --- 0.05669 0.05898 0.06619 0.06872 0.06968 Eigenvalues --- 0.07691 0.08103 0.08446 0.09254 0.12734 Eigenvalues --- 0.14137 0.15120 0.15462 0.15929 0.15998 Eigenvalues --- 0.16003 0.16007 0.16010 0.16015 0.16024 Eigenvalues --- 0.16032 0.16062 0.16098 0.16592 0.17238 Eigenvalues --- 0.17774 0.19240 0.19439 0.20746 0.21898 Eigenvalues --- 0.22457 0.22806 0.23079 0.23720 0.23843 Eigenvalues --- 0.23982 0.24332 0.24784 0.24902 0.24965 Eigenvalues --- 0.25237 0.25473 0.25959 0.26135 0.27124 Eigenvalues --- 0.27714 0.28281 0.29628 0.30837 0.31898 Eigenvalues --- 0.32038 0.32740 0.33322 0.34306 0.34414 Eigenvalues --- 0.34486 0.34514 0.34614 0.34899 0.35347 Eigenvalues --- 0.35373 0.35392 0.35466 0.35548 0.35641 Eigenvalues --- 0.35719 0.35839 0.35895 0.36180 0.36259 Eigenvalues --- 0.36710 0.40629 0.41490 0.42085 0.42421 Eigenvalues --- 0.43235 0.43532 0.44729 0.45435 0.46146 Eigenvalues --- 0.46538 0.46765 0.46928 0.47359 0.47392 Eigenvalues --- 0.47958 0.48449 0.49106 0.49872 0.50982 Eigenvalues --- 0.52217 0.53048 0.54451 0.55380 0.59745 Eigenvalues --- 0.62181 0.64083 1.21899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.82357899D-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= 1.42120361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000326 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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 0.00000 0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 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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 0.000003 0.000004 YES Predicted change in Energy=-4.563635D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522743 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023008 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428953 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361197 -2.155510 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618271 -0.171816 26 6 0 5.138435 -0.425222 1.262305 27 6 0 4.132662 -0.416415 -0.933226 28 6 0 6.369843 -0.126805 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733657 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169254 42 1 0 -3.784983 1.870079 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189383 4.403927 -0.904512 45 1 0 5.064074 -0.541235 2.339007 46 1 0 3.254685 -0.530761 -1.559478 47 1 0 7.242892 -0.012554 1.340621 48 1 0 5.451959 0.002713 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562994 6.340328 2.859708 1.361132 8 N 6.986945 4.558722 5.835073 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432856 5.731662 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110875 5.013988 7.064216 28 C 6.062490 10.025483 13.530545 7.443623 8.886499 29 C 6.297767 9.530182 12.338343 6.196636 8.252718 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994064 5.760112 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884209 6.062070 6.605311 4.668571 3.130949 45 H 4.404762 8.663037 12.625249 6.916926 7.887643 46 H 4.928187 7.581409 10.212789 4.183421 6.531881 47 H 6.755625 10.860829 14.509626 8.450187 9.722265 48 H 7.127438 10.039392 12.483884 6.422478 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484121 3.630009 4.466132 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697662 14.281078 3.858724 20 C 6.819303 4.602431 4.890577 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567889 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985440 9.108502 4.835859 5.723331 28 C 4.879160 8.940841 10.899802 3.515417 7.935566 29 C 4.222148 8.046238 10.219014 3.514426 7.023802 30 C 5.079201 8.971196 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023741 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836861 5.197536 15.126458 4.719945 41 H 7.550286 5.199960 5.514553 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910160 45 H 4.100924 8.244090 9.944818 5.638846 7.038071 46 H 2.461414 6.386162 8.548176 5.654356 5.009850 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327354 10.559975 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048120 7.132714 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328038 8.411498 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708970 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582764 5.550654 6.334039 4.472174 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840234 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402779 4.126544 6.926037 4.114577 4.740680 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568023 4.127704 7.415051 5.157367 4.759229 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121125 3.772413 11.691797 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149480 30 C 10.525340 9.993542 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620112 7.163354 3.951553 5.120585 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657378 8.148061 5.914233 5.172650 45 H 9.207035 9.458918 2.733592 10.582814 10.810105 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896468 8.927528 4.628972 11.106119 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029868 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384830 3.777865 9.803627 1.404090 8.289864 28 C 10.114091 4.392372 12.197038 2.426413 10.192598 29 C 9.579976 4.954228 11.045193 2.426793 9.314981 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665633 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582584 8.531008 2.162926 10.015068 5.868513 41 H 5.564422 9.384364 2.145002 9.807242 5.253214 42 H 1.081376 6.874888 4.810035 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473755 46 H 7.867665 4.051525 8.926570 2.148256 7.689513 47 H 10.908480 5.048645 13.172174 3.409699 11.036518 48 H 10.017565 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239927 6.896302 6.477626 7.221724 34 H 6.982064 6.636258 8.247131 7.956016 8.687539 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374039 7.590672 6.619822 7.638296 38 H 6.928037 5.497767 7.832147 6.594412 7.693479 39 H 8.741819 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277614 8.870308 10.478556 10.118850 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766348 10.700629 9.689710 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674316 3.655760 2.544445 6.693072 43 H 6.607494 5.156876 4.585113 5.191552 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821785 6.888201 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215059 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650282 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550172 5.268494 4.182042 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292067 3.747821 4.554815 6.654144 45 H 8.035053 6.819314 7.355205 9.204479 11.168078 46 H 5.409990 4.671058 4.717695 6.090846 9.582366 47 H 9.745503 8.546077 8.813003 10.685999 13.296835 48 H 7.740956 6.969437 6.783089 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464224 4.165662 9.284381 0.000000 45 H 11.571161 9.171713 2.215137 10.153551 0.000000 46 H 8.520954 8.401659 4.799680 8.142858 4.297928 47 H 13.147462 11.232665 4.669134 11.548952 2.454288 48 H 10.575993 10.632247 6.335563 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605517 0.0594128 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 3101.8290127699 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1525 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 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 -0.000000262 -0.000004078 -0.000001981 2 9 -0.000000144 -0.000003009 -0.000001848 3 9 0.000000392 0.000001947 -0.000002288 4 8 0.000000146 0.000001715 0.000000671 5 7 -0.000000069 -0.000001646 0.000003077 6 7 0.000000111 -0.000000200 -0.000001236 7 7 -0.000000183 0.000000356 0.000004104 8 7 -0.000000193 -0.000001655 0.000004956 9 7 0.000000190 0.000003300 0.000002277 10 6 0.000000154 0.000000052 -0.000000264 11 6 0.000000042 -0.000000527 -0.000002367 12 6 -0.000000156 -0.000001926 0.000001293 13 6 0.000000249 0.000000576 -0.000000799 14 6 0.000000294 0.000001462 -0.000003740 15 6 -0.000000031 -0.000001350 -0.000001825 16 6 -0.000000209 -0.000001044 -0.000001566 17 6 0.000000060 0.000002598 -0.000000788 18 6 -0.000000187 -0.000001515 -0.000000897 19 6 -0.000000032 -0.000000550 -0.000002290 20 6 0.000000251 0.000003036 -0.000000924 21 6 -0.000000711 -0.000002365 0.000003501 22 6 -0.000000257 -0.000003625 -0.000001250 23 6 0.000000204 0.000001493 -0.000001885 24 6 -0.000000071 -0.000000503 -0.000000198 25 6 -0.000000295 -0.000000053 0.000005676 26 6 -0.000000087 -0.000001683 0.000000219 27 6 0.000000175 0.000001733 0.000000002 28 6 -0.000000059 -0.000000711 0.000000666 29 6 0.000000329 0.000002717 0.000000792 30 6 0.000000133 0.000001492 0.000001052 31 6 -0.000000053 0.000002428 0.000001832 32 1 -0.000000045 -0.000001738 -0.000003108 33 1 -0.000000224 -0.000001952 0.000001949 34 1 -0.000000339 -0.000003380 0.000000589 35 1 0.000000356 0.000002718 -0.000002959 36 1 0.000000320 0.000002075 -0.000004137 37 1 0.000000301 0.000001051 -0.000005222 38 1 0.000000032 0.000001963 0.000002157 39 1 0.000000357 0.000003802 0.000000100 40 1 -0.000000009 -0.000001801 -0.000002788 41 1 0.000000455 0.000004656 -0.000000767 42 1 -0.000000439 -0.000004061 0.000002690 43 1 -0.000000370 -0.000004915 -0.000001077 44 1 -0.000000154 0.000001161 0.000006748 45 1 -0.000000293 -0.000003410 0.000000012 46 1 0.000000225 0.000002652 -0.000000226 47 1 -0.000000214 -0.000001688 0.000001132 48 1 0.000000310 0.000004400 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006748 RMS 0.000002002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000044 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= 7.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 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 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00142 0.00228 0.00405 0.00561 0.00668 Eigenvalues --- 0.00907 0.01012 0.01373 0.01422 0.01525 Eigenvalues --- 0.01592 0.01811 0.01894 0.02027 0.02042 Eigenvalues --- 0.02088 0.02118 0.02125 0.02138 0.02172 Eigenvalues --- 0.02173 0.02192 0.02208 0.02213 0.02228 Eigenvalues --- 0.02233 0.02257 0.02265 0.02271 0.02335 Eigenvalues --- 0.02404 0.02464 0.02836 0.03739 0.03978 Eigenvalues --- 0.04898 0.05023 0.05093 0.05457 0.05629 Eigenvalues --- 0.05669 0.05900 0.06626 0.06866 0.06968 Eigenvalues --- 0.07692 0.08121 0.08439 0.09255 0.12733 Eigenvalues --- 0.14160 0.15089 0.15460 0.15924 0.15996 Eigenvalues --- 0.16002 0.16007 0.16010 0.16014 0.16023 Eigenvalues --- 0.16030 0.16059 0.16108 0.16618 0.17238 Eigenvalues --- 0.17794 0.19237 0.19439 0.20730 0.21897 Eigenvalues --- 0.22450 0.22810 0.23077 0.23723 0.23850 Eigenvalues --- 0.23985 0.24330 0.24783 0.24900 0.24966 Eigenvalues --- 0.25235 0.25480 0.25978 0.26135 0.27140 Eigenvalues --- 0.27723 0.28288 0.29629 0.30815 0.31816 Eigenvalues --- 0.32040 0.32775 0.33302 0.34316 0.34409 Eigenvalues --- 0.34484 0.34513 0.34614 0.34899 0.35355 Eigenvalues --- 0.35373 0.35390 0.35471 0.35548 0.35636 Eigenvalues --- 0.35708 0.35831 0.35899 0.36173 0.36269 Eigenvalues --- 0.36711 0.40584 0.41491 0.42082 0.42399 Eigenvalues --- 0.43273 0.43537 0.44685 0.45454 0.46120 Eigenvalues --- 0.46683 0.46764 0.46936 0.47379 0.47541 Eigenvalues --- 0.48024 0.48553 0.49040 0.49871 0.51160 Eigenvalues --- 0.52158 0.53074 0.54389 0.55383 0.59754 Eigenvalues --- 0.62096 0.63984 1.21889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.13515116D-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= 1.42448112D-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 3.31764 0.00000 0.00000 0.00000 0.00000 3.31764 R2 3.23201 -0.00000 0.00000 0.00000 0.00000 3.23201 R3 2.56427 0.00000 0.00000 0.00000 0.00000 2.56427 R4 2.54027 -0.00000 0.00000 -0.00000 -0.00000 2.54027 R5 2.66891 -0.00000 0.00000 -0.00000 -0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 0.00000 0.00000 0.00000 0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 -0.00000 0.00000 -0.00000 -0.00000 2.60405 R12 2.50939 -0.00000 0.00000 -0.00000 -0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 0.00000 0.00000 0.00000 0.00000 2.83740 R21 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R22 2.06686 0.00000 0.00000 0.00000 0.00000 2.06686 R23 2.06103 0.00000 0.00000 0.00000 0.00000 2.06103 R24 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R25 2.63925 0.00000 0.00000 0.00000 0.00000 2.63925 R26 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R27 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06388 -0.00000 0.00000 -0.00000 -0.00000 2.06388 R29 2.61736 0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 -0.00000 0.00000 -0.00000 -0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 0.00000 0.00000 0.00000 0.00000 2.76630 R34 2.62170 -0.00000 0.00000 -0.00000 -0.00000 2.62170 R35 2.04611 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0.00000 -0.00000 -0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 0.00000 0.00000 0.81716 D67 -0.24802 0.00000 0.00000 0.00000 0.00000 -0.24802 D68 2.89788 0.00000 0.00000 0.00000 0.00000 2.89788 D69 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13126 D72 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D73 -3.13048 0.00000 0.00000 0.00000 0.00000 -3.13048 D74 0.01706 0.00000 0.00000 0.00000 0.00000 0.01706 D75 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D76 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 -0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 -0.00000 0.00000 -0.00000 -0.00000 0.00411 D86 3.13265 0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 -0.00000 -0.00000 -3.13306 D88 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D90 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D91 -0.01302 0.00000 0.00000 -0.00000 -0.00000 -0.01302 D92 3.12816 0.00000 0.00000 0.00000 0.00000 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D102 -0.00272 0.00000 0.00000 0.00000 0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 -0.00000 0.00000 -0.00000 -0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 -0.00000 -0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D111 -3.14071 0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D115 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D116 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D117 0.00096 -0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 -0.00000 0.00000 -0.00000 -0.00000 0.00101 D121 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D123 3.14106 -0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-7.020862D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7556 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3443 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4123 -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) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3015 -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) 1.3557 -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) 1.0958 -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) 1.3912 -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) 1.3873 -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) 1.4233 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2691 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.819 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8195 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5601 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9028 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7608 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0033 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.3011 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8332 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7829 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7476 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1577 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7484 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5001 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0618 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1821 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9777 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5772 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2112 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6307 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7206 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8489 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.471 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7581 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8384 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6252 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0779 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2939 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3951 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.723 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4111 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5624 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.395 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2813 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8429 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9777 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1791 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1888 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7783 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2439 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8844 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8707 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6617 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2975 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0403 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1914 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0523 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7562 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3833 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.585 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0317 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6488 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4068 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9415 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4633 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5525 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9801 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4915 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3996 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1089 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5337 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8762 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5901 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4724 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.208 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3177 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9866 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1864 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.827 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9704 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8059 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2237 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8952 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3121 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7927 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8972 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3574 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7454 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6603 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1544 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1853 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0366 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.033 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4597 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3196 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3715 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6964 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.0268 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1336 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.4939 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1364 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9061 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.431 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0695 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7891 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7752 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7243 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0047 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2934 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2919 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3643 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.221 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4069 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3616 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1122 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8769 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2616 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2465 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0427 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5755 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4759 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9725 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.5266 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.7891 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -173.0189 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.5226 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2069 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.9851 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.5963 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0881 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8961 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.3898 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1654 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5832 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.823 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6219 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7959 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3886 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9437 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6385 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0688 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.2866 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2198 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4247 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4565 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.8989 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.994 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2566 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1661 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2267 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5227 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6132 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4831 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2663 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6432 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9887 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7644 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4271 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8199 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.2106 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0364 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0235 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2125 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4077 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1717 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3634 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9774 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0311 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6282 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.458 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4187 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.209 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6677 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0606 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9281 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7132 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2755 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2353 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4874 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5109 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2588 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5186 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.505 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.7459 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2305 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9802 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1064 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.144 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7693 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8909 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0217 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1203 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9671 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8824 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1558 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0942 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8676 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8669 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1271 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1101 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8958 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0128 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9883 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9495 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0494 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0443 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.947 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9617 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.047 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0548 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9431 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9441 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.058 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0391 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9695 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522743 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023008 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428953 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361197 -2.155510 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618271 -0.171816 26 6 0 5.138435 -0.425222 1.262305 27 6 0 4.132662 -0.416415 -0.933226 28 6 0 6.369843 -0.126805 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733657 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169254 42 1 0 -3.784983 1.870079 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189383 4.403927 -0.904512 45 1 0 5.064074 -0.541235 2.339007 46 1 0 3.254685 -0.530761 -1.559478 47 1 0 7.242892 -0.012554 1.340621 48 1 0 5.451959 0.002713 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562994 6.340328 2.859708 1.361132 8 N 6.986945 4.558722 5.835073 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432856 5.731662 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110875 5.013988 7.064216 28 C 6.062490 10.025483 13.530545 7.443623 8.886499 29 C 6.297767 9.530182 12.338343 6.196636 8.252718 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994064 5.760112 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884209 6.062070 6.605311 4.668571 3.130949 45 H 4.404762 8.663037 12.625249 6.916926 7.887643 46 H 4.928187 7.581409 10.212789 4.183421 6.531881 47 H 6.755625 10.860829 14.509626 8.450187 9.722265 48 H 7.127438 10.039392 12.483884 6.422478 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484121 3.630009 4.466132 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697662 14.281078 3.858724 20 C 6.819303 4.602431 4.890577 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567889 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985440 9.108502 4.835859 5.723331 28 C 4.879160 8.940841 10.899802 3.515417 7.935566 29 C 4.222148 8.046238 10.219014 3.514426 7.023802 30 C 5.079201 8.971196 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023741 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836861 5.197536 15.126458 4.719945 41 H 7.550286 5.199960 5.514553 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910160 45 H 4.100924 8.244090 9.944818 5.638846 7.038071 46 H 2.461414 6.386162 8.548176 5.654356 5.009850 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327354 10.559975 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048120 7.132714 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328038 8.411498 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708970 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582764 5.550654 6.334039 4.472174 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840234 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402779 4.126544 6.926037 4.114577 4.740680 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568023 4.127704 7.415051 5.157367 4.759229 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121125 3.772413 11.691797 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149480 30 C 10.525340 9.993542 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620112 7.163354 3.951553 5.120585 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657378 8.148061 5.914233 5.172650 45 H 9.207035 9.458918 2.733592 10.582814 10.810105 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896468 8.927528 4.628972 11.106119 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029868 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384830 3.777865 9.803627 1.404090 8.289864 28 C 10.114091 4.392372 12.197038 2.426413 10.192598 29 C 9.579976 4.954228 11.045193 2.426793 9.314981 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665633 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582584 8.531008 2.162926 10.015068 5.868513 41 H 5.564422 9.384364 2.145002 9.807242 5.253214 42 H 1.081376 6.874888 4.810035 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473755 46 H 7.867665 4.051525 8.926570 2.148256 7.689513 47 H 10.908480 5.048645 13.172174 3.409699 11.036518 48 H 10.017565 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239927 6.896302 6.477626 7.221724 34 H 6.982064 6.636258 8.247131 7.956016 8.687539 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374039 7.590672 6.619822 7.638296 38 H 6.928037 5.497767 7.832147 6.594412 7.693479 39 H 8.741819 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277614 8.870308 10.478556 10.118850 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766348 10.700629 9.689710 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674316 3.655760 2.544445 6.693072 43 H 6.607494 5.156876 4.585113 5.191552 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821785 6.888201 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215059 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650282 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550172 5.268494 4.182042 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292067 3.747821 4.554815 6.654144 45 H 8.035053 6.819314 7.355205 9.204479 11.168078 46 H 5.409990 4.671058 4.717695 6.090846 9.582366 47 H 9.745503 8.546077 8.813003 10.685999 13.296835 48 H 7.740956 6.969437 6.783089 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464224 4.165662 9.284381 0.000000 45 H 11.571161 9.171713 2.215137 10.153551 0.000000 46 H 8.520954 8.401659 4.799680 8.142858 4.297928 47 H 13.147462 11.232665 4.669134 11.548952 2.454288 48 H 10.575993 10.632247 6.335563 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605517 0.0594128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58352 -24.54651 -24.53737 -18.99368 -14.29179 Alpha occ. eigenvalues -- -14.23002 -14.20028 -14.19685 -14.19517 -10.16443 Alpha occ. eigenvalues -- -10.16129 -10.15256 -10.13812 -10.13722 -10.12230 Alpha occ. eigenvalues -- -10.12049 -10.11392 -10.11328 -10.11254 -10.10301 Alpha occ. eigenvalues -- -10.09938 -10.09635 -10.09216 -10.09148 -10.08605 Alpha occ. eigenvalues -- -10.08475 -10.08409 -10.08245 -10.08074 -10.07727 Alpha occ. eigenvalues -- -10.05917 -7.93758 -5.84896 -5.84490 -5.84106 Alpha occ. eigenvalues -- -1.21759 -1.21156 -1.05695 -1.01333 -0.94106 Alpha occ. eigenvalues -- -0.88499 -0.87261 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0.000000 0.000005 -0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000169 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 -0.000089 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.458507 -0.000000 0.000426 -0.000006 0.000001 0.000000 44 H -0.000000 0.485249 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000426 -0.000000 0.532808 -0.000144 -0.003796 0.000017 46 H -0.000006 -0.000000 -0.000144 0.515153 0.000016 -0.003675 47 H 0.000001 -0.000000 -0.003796 0.000016 0.502111 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003675 -0.000137 0.503716 Mulliken charges: 1 1 S 0.295075 2 F -0.332533 3 F -0.330180 4 O -0.618415 5 N -0.264356 6 N -0.486827 7 N -0.338943 8 N -0.521991 9 N -0.535639 10 C 0.293471 11 C -0.123451 12 C -0.109222 13 C -0.022292 14 C -0.378950 15 C 0.061924 16 C 0.383468 17 C -0.156420 18 C 0.288883 19 C -0.284092 20 C -0.219548 21 C 0.251395 22 C -0.408123 23 C 0.423255 24 C 0.067437 25 C 0.205777 26 C -0.164753 27 C -0.155786 28 C -0.139225 29 C -0.133349 30 C 0.055411 31 C 0.271882 32 H 0.144958 33 H 0.182351 34 H 0.171345 35 H 0.153333 36 H 0.133388 37 H 0.143950 38 H 0.358944 39 H 0.163445 40 H 0.198501 41 H 0.179762 42 H 0.208034 43 H 0.209255 44 H 0.183768 45 H 0.158599 46 H 0.168892 47 H 0.184483 48 H 0.183112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295075 2 F -0.332533 3 F -0.330180 4 O -0.259471 5 N -0.264356 6 N -0.486827 7 N -0.338943 8 N -0.521991 9 N -0.535639 10 C 0.293471 11 C 0.021506 12 C 0.244474 13 C -0.022292 14 C 0.051721 15 C 0.061924 16 C 0.383468 17 C 0.007025 18 C 0.288883 19 C -0.085591 20 C -0.039786 21 C 0.459429 22 C -0.198868 23 C 0.423255 24 C 0.067437 25 C 0.389545 26 C -0.006154 27 C 0.013105 28 C 0.045258 29 C 0.049763 30 C 0.055411 31 C 0.271882 Electronic spatial extent (au): = 17573.6835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5320 Y= -2.9656 Z= 5.3795 Tot= 8.2667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.3249 YY= -188.2918 ZZ= -166.1259 XY= 0.0532 XZ= 28.0240 YZ= -4.8983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7440 YY= 16.2891 ZZ= 38.4549 XY= 0.0532 XZ= 28.0240 YZ= -4.8983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -683.8030 YYY= 23.3707 ZZZ= -35.6012 XYY= 10.5980 XXY= -109.4966 XXZ= 238.2266 XZZ= -28.4474 YZZ= 14.7456 YYZ= -37.9746 XYZ= 32.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27101.7273 YYYY= -2551.6788 ZZZZ= -1998.6324 XXXY= -51.5923 XXXZ= 1973.6621 YYYX= 542.1826 YYYZ= -39.0334 ZZZX= 120.2344 ZZZY= 53.7937 XXYY= -3838.0622 XXZZ= -3533.6362 YYZZ= -785.2358 XXYZ= 19.9928 YYXZ= 75.3749 ZZXY= 52.4211 N-N= 3.101829012770D+03 E-N=-1.040595623876D+04 KE= 1.783670922059D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\14-Jun-2023\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0.7625072116, -1.4551538307,2.5904109897\F,-3.56180453,-1.0485796463,1.7184948448\F, -6.9475852242,-0.9927229663,-1.5227434679\O,-0.8076973215,0.399013728, -1.1939942183\N,-2.2577047102,1.9967590115,0.8675937148\N,1.6010037733 ,-1.0230075131,0.1959676875\N,-2.0311280358,2.7909640965,-0.2143401962 \N,-3.9392306683,3.4100338078,0.8465634036\N,8.7948554906,0.5859360694 ,-1.7362030343\C,-1.5240020958,-0.1455339285,-0.1053977581\C,-0.842104 804,-1.5006116688,0.2508905204\C,-1.4289534693,0.8294117053,1.09065888 87\C,-2.9858929039,-0.3866978907,-0.4850082227\C,-0.7601879418,-2.4105 5556,-0.9699761925\C,0.5176119442,-1.3086021298,0.8581465862\C,-3.9393 553965,-0.8248901973,0.4344607872\C,-3.4391562187,-0.1622838442,-1.786 8387675\C,2.6905463977,-0.8947171062,1.0298320313\C,-5.27180976,-1.035 7949335,0.120704609\C,-4.7657417783,-0.3611969182,-2.1555095083\C,-3.4 010968466,2.3714957859,1.4699811629\C,2.4186818734,-1.0927481728,2.364 8211127\C,-5.6602644351,-0.7960074518,-1.1893803915\C,3.9987967526,-0. 5765071808,0.4552697936\C,-3.0689636967,3.6182713544,-0.1718161799\C,5 .1384354141,-0.4252223333,1.2623047406\C,4.1326617357,-0.4164145466,-0 .9332257781\C,6.3698425709,-0.1268052068,0.7070467003\C,5.3596941816,- 0.1180124171,-1.5010184213\C,6.4914876625,0.0292795705,-0.6838849049\C ,7.756017588,0.3351410915,-1.2611464645\H,-1.4805241054,-1.9696723577, 1.0080328589\H,-0.389165107,1.150146909,1.201206778\H,-1.7564598964,0. 3687265635,2.0234135838\H,-0.1206681568,-1.9654949197,-1.7336566421\H, -1.7524376488,-2.5730161197,-1.3985203378\H,-0.3430077044,-3.381459325 4,-0.694083623\H,-1.0682456035,1.3349678684,-1.2628751905\H,-2.7179094 297,0.1730934587,-2.5244176874\H,-5.9759688443,-1.3717505534,0.8714684 169\H,-5.1056742787,-0.1848106265,-3.1692544403\H,-3.7849825294,1.8700 792754,2.3478123485\H,3.0929507214,-1.0563235047,3.208598171\H,-3.1893 827944,4.403927455,-0.9045124173\H,5.0640740586,-0.541234633,2.3390072 794\H,3.2546846698,-0.5307610079,-1.5594782755\H,7.2428924941,-0.01255 35348,1.3406212729\H,5.4519593955,0.0027132748,-2.5752481631\\Version= ES64L-G16RevA.03\HF=-1795.2902179\RMSD=6.515e-09\RMSF=2.002e-06\Dipole =-2.176465,-1.1667531,2.1164764\Quadrupole=-40.7008223,12.1105375,28.5 902847,0.0395838,20.8351518,-3.6417461\PG=C01 [X(C22H17F2N5O1S1)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 15 hours 14 minutes 56.8 seconds. Elapsed time: 0 days 3 hours 49 minutes 2.9 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 00:51:41 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-88634.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7625072116,-1.4551538307,2.5904109897 F,0,-3.56180453,-1.0485796463,1.7184948448 F,0,-6.9475852242,-0.9927229663,-1.5227434679 O,0,-0.8076973215,0.399013728,-1.1939942183 N,0,-2.2577047102,1.9967590115,0.8675937148 N,0,1.6010037733,-1.0230075131,0.1959676875 N,0,-2.0311280358,2.7909640965,-0.2143401962 N,0,-3.9392306683,3.4100338078,0.8465634036 N,0,8.7948554906,0.5859360694,-1.7362030343 C,0,-1.5240020958,-0.1455339285,-0.1053977581 C,0,-0.842104804,-1.5006116688,0.2508905204 C,0,-1.4289534693,0.8294117053,1.0906588887 C,0,-2.9858929039,-0.3866978907,-0.4850082227 C,0,-0.7601879418,-2.41055556,-0.9699761925 C,0,0.5176119442,-1.3086021298,0.8581465862 C,0,-3.9393553965,-0.8248901973,0.4344607872 C,0,-3.4391562187,-0.1622838442,-1.7868387675 C,0,2.6905463977,-0.8947171062,1.0298320313 C,0,-5.27180976,-1.0357949335,0.120704609 C,0,-4.7657417783,-0.3611969182,-2.1555095083 C,0,-3.4010968466,2.3714957859,1.4699811629 C,0,2.4186818734,-1.0927481728,2.3648211127 C,0,-5.6602644351,-0.7960074518,-1.1893803915 C,0,3.9987967526,-0.5765071808,0.4552697936 C,0,-3.0689636967,3.6182713544,-0.1718161799 C,0,5.1384354141,-0.4252223333,1.2623047406 C,0,4.1326617357,-0.4164145466,-0.9332257781 C,0,6.3698425709,-0.1268052068,0.7070467003 C,0,5.3596941816,-0.1180124171,-1.5010184213 C,0,6.4914876625,0.0292795705,-0.6838849049 C,0,7.756017588,0.3351410915,-1.2611464645 H,0,-1.4805241054,-1.9696723577,1.0080328589 H,0,-0.389165107,1.150146909,1.201206778 H,0,-1.7564598964,0.3687265635,2.0234135838 H,0,-0.1206681568,-1.9654949197,-1.7336566421 H,0,-1.7524376488,-2.5730161197,-1.3985203378 H,0,-0.3430077044,-3.3814593254,-0.694083623 H,0,-1.0682456035,1.3349678684,-1.2628751905 H,0,-2.7179094297,0.1730934587,-2.5244176874 H,0,-5.9759688443,-1.3717505534,0.8714684169 H,0,-5.1056742787,-0.1848106265,-3.1692544403 H,0,-3.7849825294,1.8700792754,2.3478123485 H,0,3.0929507214,-1.0563235047,3.208598171 H,0,-3.1893827944,4.403927455,-0.9045124173 H,0,5.0640740586,-0.541234633,2.3390072794 H,0,3.2546846698,-0.5307610079,-1.5594782755 H,0,7.2428924941,-0.0125535348,1.3406212729 H,0,5.4519593955,0.0027132748,-2.5752481631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7556 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7103 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.357 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3443 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4123 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) 1.4489 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3456 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3015 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) 1.3557 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) 1.0958 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) 1.3912 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) 1.3873 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) 1.4233 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2691 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.819 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8195 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.5601 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.9028 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 111.7608 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.0033 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.3011 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 106.8332 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.7829 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.7476 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1577 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.7484 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.5001 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.0618 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 112.1821 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 105.9777 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.5772 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2112 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.6307 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 110.7206 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.8489 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.471 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7581 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.1362 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 108.8384 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.6252 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 121.0779 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.2939 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.3951 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.723 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.4111 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.5624 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.395 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2813 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.8429 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.9777 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.1791 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.0287 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.1888 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.7783 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2439 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.8844 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.8707 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.6617 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.2975 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.0403 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.1914 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 121.0523 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7562 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3833 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.585 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0317 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.6488 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.4068 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9415 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4633 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5525 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 128.9801 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.4915 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.3996 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.1089 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.5337 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.8762 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5901 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 115.4724 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.208 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.3177 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9866 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.1864 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.827 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9704 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8059 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.2237 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.8952 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3121 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.7927 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8972 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.3574 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.7454 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.6603 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1544 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1853 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0366 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 180.033 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.4597 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.3196 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.3715 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) -179.6964 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -165.0268 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -46.1336 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 75.4939 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.1364 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.9061 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -59.431 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 60.0695 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 177.7891 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 109.7752 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -130.7243 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -13.0047 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.2934 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.2919 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.3643 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 9.221 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4069 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.3616 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.1122 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) 179.8769 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.2616 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.2465 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0427 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5755 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4759 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) -179.9725 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -54.5266 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.7891 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -173.0189 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.5226 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.2069 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 68.9851 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 65.5963 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -170.0881 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -52.8961 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 73.3898 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -46.1654 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -166.5832 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -169.823 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 70.6219 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -49.7959 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -48.3886 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -167.9437 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 71.6385 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.0688 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.2866 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 67.2198 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -113.4247 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.4565 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.8989 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.994 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.2566 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1661 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.2267 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 178.5227 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 58.6132 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -179.4831 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.2663 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -59.6432 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 101.9887 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -77.7644 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -133.4271 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 46.8199 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -14.2106 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 166.0364 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0235 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.2125 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.4077 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.1717 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.3634 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.9774 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.0311 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.6282 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.458 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.4187 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.209 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6677 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0606 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9281 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.7132 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.2755 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.2353 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) 179.4874 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) -179.5109 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.2588 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) 179.5186 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) -0.505 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) -0.7459 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) 179.2305 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) 179.9802 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) -0.1064 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.144 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.7693 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8909 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.0217 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1203 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.9671 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) 179.8824 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) -0.1558 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) -0.0942 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) 179.8676 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) -179.8669 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) 0.1271 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) 0.1101 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.8958 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) 0.0128 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9883 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) -179.9495 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) 0.0494 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) -0.0443 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) 179.947 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9617 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.047 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) 0.0548 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9431 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) -179.9441 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) 0.058 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) -0.0391 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.9587 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9695 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0327 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 0.762507 -1.455154 2.590411 2 9 0 -3.561805 -1.048580 1.718495 3 9 0 -6.947585 -0.992723 -1.522743 4 8 0 -0.807697 0.399014 -1.193994 5 7 0 -2.257705 1.996759 0.867594 6 7 0 1.601004 -1.023008 0.195968 7 7 0 -2.031128 2.790964 -0.214340 8 7 0 -3.939231 3.410034 0.846563 9 7 0 8.794855 0.585936 -1.736203 10 6 0 -1.524002 -0.145534 -0.105398 11 6 0 -0.842105 -1.500612 0.250891 12 6 0 -1.428953 0.829412 1.090659 13 6 0 -2.985893 -0.386698 -0.485008 14 6 0 -0.760188 -2.410556 -0.969976 15 6 0 0.517612 -1.308602 0.858147 16 6 0 -3.939355 -0.824890 0.434461 17 6 0 -3.439156 -0.162284 -1.786839 18 6 0 2.690546 -0.894717 1.029832 19 6 0 -5.271810 -1.035795 0.120705 20 6 0 -4.765742 -0.361197 -2.155510 21 6 0 -3.401097 2.371496 1.469981 22 6 0 2.418682 -1.092748 2.364821 23 6 0 -5.660264 -0.796007 -1.189380 24 6 0 3.998797 -0.576507 0.455270 25 6 0 -3.068964 3.618271 -0.171816 26 6 0 5.138435 -0.425222 1.262305 27 6 0 4.132662 -0.416415 -0.933226 28 6 0 6.369843 -0.126805 0.707047 29 6 0 5.359694 -0.118012 -1.501018 30 6 0 6.491488 0.029280 -0.683885 31 6 0 7.756018 0.335141 -1.261146 32 1 0 -1.480524 -1.969672 1.008033 33 1 0 -0.389165 1.150147 1.201207 34 1 0 -1.756460 0.368727 2.023414 35 1 0 -0.120668 -1.965495 -1.733657 36 1 0 -1.752438 -2.573016 -1.398520 37 1 0 -0.343008 -3.381459 -0.694084 38 1 0 -1.068246 1.334968 -1.262875 39 1 0 -2.717909 0.173093 -2.524418 40 1 0 -5.975969 -1.371751 0.871468 41 1 0 -5.105674 -0.184811 -3.169254 42 1 0 -3.784983 1.870079 2.347812 43 1 0 3.092951 -1.056324 3.208598 44 1 0 -3.189383 4.403927 -0.904512 45 1 0 5.064074 -0.541235 2.339007 46 1 0 3.254685 -0.530761 -1.559478 47 1 0 7.242892 -0.012554 1.340621 48 1 0 5.451959 0.002713 -2.575248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430035 0.000000 3 F 8.750852 4.687457 0.000000 4 O 4.497244 4.261834 6.304223 0.000000 5 N 4.899539 3.420350 6.053569 2.984201 0.000000 6 N 2.573555 5.382688 8.719705 3.123456 4.945675 7 N 5.805217 4.562994 6.340328 2.859708 1.361132 8 N 6.986945 4.558722 5.835073 4.799648 2.196661 9 N 9.349024 12.934204 15.822837 9.619665 11.442433 10 C 3.769697 2.880055 5.669378 1.412327 2.464640 11 C 2.837288 3.123293 6.378136 2.386934 3.823068 12 C 3.502998 2.910341 6.372232 2.406417 1.448891 13 C 4.964907 2.371748 4.139948 2.421681 2.835605 14 C 3.988452 4.114840 6.371788 2.818886 5.004362 15 C 1.755617 4.177254 7.842040 2.980550 4.316003 16 C 5.210841 1.356954 3.592807 3.735919 3.313194 17 C 6.203693 3.617724 3.615031 2.755194 3.619849 18 C 2.542996 6.292044 9.970899 4.342448 5.733423 19 C 6.533628 2.340345 2.347552 4.869847 4.340398 20 C 7.367635 4.114592 2.357893 4.143495 4.581415 21 C 5.764912 3.432856 5.731662 4.208702 1.345602 22 C 1.710305 6.015472 10.141505 5.029915 5.801322 23 C 7.481530 3.594866 1.344255 4.997550 4.858817 24 C 3.975477 7.679927 11.131444 5.174369 6.777575 25 C 6.931790 5.059216 6.174948 4.064701 2.089932 26 C 4.687576 8.734464 12.415734 6.486082 7.792604 27 C 4.985272 8.163092 11.110875 5.013988 7.064216 28 C 6.062490 10.025483 13.530545 7.443623 8.886499 29 C 6.297767 9.530182 12.338343 6.196636 8.252718 30 C 6.763562 10.392396 13.503957 7.326324 9.100903 31 C 8.182227 11.784992 14.765757 8.564216 10.371458 32 H 2.792819 2.384302 6.103115 3.303376 4.044294 33 H 3.169200 3.894564 7.417862 2.544869 2.078338 34 H 3.161206 2.315384 6.432461 3.354516 2.058557 35 H 4.442748 4.959789 6.899099 2.520743 5.199316 36 H 4.846250 3.913247 5.431603 3.125272 5.125760 37 H 3.964936 4.650109 7.072000 3.841591 5.918626 38 H 5.097475 4.559353 6.328689 0.973982 2.528177 39 H 6.397340 4.495214 4.500293 2.338798 3.878567 40 H 6.954767 2.578775 2.611504 5.840614 5.017206 41 H 8.320040 5.198050 2.599299 4.766037 5.400585 42 H 5.638767 2.994064 5.760112 4.855168 2.130651 43 H 2.443806 6.819548 11.099640 6.059363 6.590230 44 H 7.884209 6.062070 6.605311 4.668571 3.130949 45 H 4.404762 8.663037 12.625249 6.916926 7.887643 46 H 4.928187 7.581409 10.212789 4.183421 6.531881 47 H 6.755625 10.860829 14.509626 8.450187 9.722265 48 H 7.127438 10.039392 12.483884 6.422478 8.675730 6 7 8 9 10 6 N 0.000000 7 N 5.282718 0.000000 8 N 7.125260 2.269277 0.000000 9 N 7.620596 11.152584 13.296735 0.000000 10 C 3.259822 2.981957 4.402456 10.472507 0.000000 11 C 2.489960 4.477481 5.836219 10.058490 1.558256 12 C 3.662318 2.431733 3.608419 10.610217 1.545996 13 C 4.680624 3.329020 4.134865 11.886864 1.529506 14 C 2.976565 5.407595 6.876437 10.043153 2.541895 15 C 1.301454 4.944972 6.490694 8.878777 2.539554 16 C 5.549028 4.139647 4.254928 12.994704 2.566496 17 C 5.484121 3.630009 4.466132 12.256975 2.548596 18 C 1.378003 6.117714 7.906859 6.863372 4.428594 19 C 6.873238 5.025769 4.697662 14.281078 3.858724 20 C 6.819303 4.602431 4.890577 13.600098 3.841659 21 C 6.177926 2.211268 1.325443 12.736133 3.512939 22 C 2.318919 6.444851 7.937456 7.764790 4.748047 23 C 7.395724 5.194969 4.979740 14.531320 4.325136 24 C 2.452756 6.938893 8.891451 5.399630 5.567889 25 C 6.594341 1.327911 1.355664 12.344739 4.069097 26 C 3.742705 7.995435 9.863369 4.835587 6.807122 27 C 2.837662 6.985440 9.108502 4.835859 5.723331 28 C 4.879160 8.940841 10.899802 3.515417 7.935566 29 C 4.222148 8.046238 10.219014 3.514426 7.023802 30 C 5.079201 8.971196 11.071208 2.592825 8.038239 31 C 6.469308 10.144707 12.275025 1.169513 9.364057 32 H 3.324370 4.945808 5.917140 10.938254 2.137545 33 H 3.113499 2.718841 4.223248 9.658827 2.161911 34 H 4.068052 3.309112 3.924158 11.203221 2.202348 35 H 2.752433 5.346221 7.080626 9.273423 2.816528 36 H 4.023741 5.500203 6.754210 11.015371 2.759895 37 H 3.183342 6.417064 7.837780 10.016326 3.494640 38 H 3.848787 2.036294 4.122886 9.902820 1.933741 39 H 5.242534 3.558282 4.830416 11.547098 2.716357 40 H 7.615014 5.836861 5.197536 15.126458 4.719945 41 H 7.550286 5.199960 5.514553 13.995443 4.713506 42 H 6.481453 3.238620 2.156154 13.288361 3.897816 43 H 3.361987 7.264593 8.659049 7.723975 5.755724 44 H 7.321918 2.102271 2.148572 12.605187 4.910160 45 H 4.100924 8.244090 9.944818 5.638846 7.038071 46 H 2.461414 6.386162 8.548176 5.654356 5.009850 47 H 5.844840 9.812496 11.704618 3.497660 8.886343 48 H 4.854029 8.327354 10.559975 3.495583 7.401769 11 12 13 14 15 11 C 0.000000 12 C 2.545312 0.000000 13 C 2.525506 2.526996 0.000000 14 C 1.524868 3.897544 3.047123 0.000000 15 C 1.501485 2.900738 3.863744 2.487792 0.000000 16 C 3.175415 3.077244 1.395180 3.820194 4.503115 17 C 3.562041 3.647515 1.396629 3.591498 4.895509 18 C 3.667899 4.466162 5.897015 4.266681 2.218653 19 C 4.455927 4.380337 2.452271 4.840897 5.842572 20 C 4.741725 4.805134 2.441124 4.652937 6.155772 21 C 4.798733 2.532046 3.406172 5.982960 5.410521 22 C 3.907401 4.485809 6.150566 4.791941 2.435309 23 C 5.077943 5.073910 2.795700 5.163880 6.528497 24 C 4.932552 5.642765 7.050251 5.295564 3.580073 25 C 5.598263 3.472926 4.018055 6.504941 6.180488 26 C 6.160055 6.688360 8.310192 6.611988 4.721834 27 C 5.227420 6.048120 7.132714 5.283742 4.132021 28 C 7.355787 7.866558 9.434952 7.672370 5.972276 29 C 6.591136 7.328038 8.411498 6.556731 5.516242 30 C 7.549566 8.156139 9.488590 7.656464 6.313080 31 C 8.920984 9.494155 10.794076 8.952619 7.719314 32 H 1.095838 2.800778 2.645962 2.150763 2.109983 33 H 2.852153 1.093733 3.456618 4.186920 2.642987 34 H 2.733552 1.090652 2.893847 4.204444 3.056580 35 H 2.162178 4.183285 3.501605 1.090996 2.748882 36 H 2.167790 4.228140 2.671311 1.092979 3.441571 37 H 2.163253 4.700640 3.999644 1.092158 2.728887 38 H 3.222288 2.434095 2.691947 3.769567 3.741943 39 H 3.744632 3.893705 2.131753 3.595025 4.909762 40 H 5.172841 5.056531 3.427960 5.628002 6.493901 41 H 5.621988 5.717848 3.426282 5.354812 7.007440 42 H 4.941575 2.866059 3.708970 6.203301 5.552967 43 H 4.942680 5.337535 7.144471 5.843039 3.495803 44 H 6.458193 4.456117 4.813261 7.234808 7.034328 45 H 6.337475 6.752514 8.532345 6.954550 4.842739 46 H 4.582764 5.550654 6.334039 4.472174 3.733834 47 H 8.292708 8.716209 10.397161 8.668251 6.865998 48 H 7.061324 7.840234 8.701615 6.855037 6.152685 16 17 18 19 20 16 C 0.000000 17 C 2.371375 0.000000 18 C 6.656947 6.785525 0.000000 19 C 1.385048 2.785743 8.015331 0.000000 20 C 2.757875 1.391156 8.125717 2.427414 0.000000 21 C 3.402779 4.126544 6.926037 4.114577 4.740680 22 C 6.650013 7.239911 1.376707 8.011427 8.519654 23 C 2.366268 2.385767 8.641220 1.387342 1.386592 24 C 7.942064 7.779574 1.463864 9.288004 9.147659 25 C 4.568023 4.127704 7.415051 5.157367 4.759229 26 C 9.124218 9.107222 2.503324 10.490436 10.477513 27 C 8.197248 7.624019 2.482351 9.483590 8.982127 28 C 10.336401 10.121125 3.772413 11.691797 11.500018 29 C 9.524604 8.803603 3.759365 10.793572 10.149480 30 C 10.525340 9.993542 4.270568 11.838789 11.359726 31 C 11.874448 11.218543 5.693868 13.172443 12.572956 32 H 2.772249 3.861891 4.307416 4.004164 4.836099 33 H 4.134310 4.466916 3.700738 5.457659 5.718927 34 H 2.952037 4.198983 4.728568 4.236823 5.201150 35 H 4.536969 3.777137 4.084894 5.553130 4.932387 36 H 3.346397 2.967733 5.334200 4.130021 3.813814 37 H 4.554490 4.598189 4.284650 5.518977 5.551426 38 H 3.973564 2.852633 4.935232 5.020434 4.164763 39 H 3.353038 1.084757 6.559291 3.870464 2.148296 40 H 2.153561 3.868440 8.681079 1.082752 3.412985 41 H 3.841454 2.165378 8.883544 3.402294 1.083672 42 H 3.308717 4.620112 7.163354 3.951553 5.120585 43 H 7.563249 8.271766 2.221501 8.916542 9.540225 44 H 5.449389 4.657378 8.148061 5.914233 5.172650 45 H 9.207035 9.458918 2.733592 10.582814 10.810105 46 H 7.471045 6.707829 2.674929 8.705124 8.044330 47 H 11.248275 11.131468 4.647436 12.615585 12.512065 48 H 9.896468 8.927528 4.628972 11.106119 10.232792 21 22 23 24 25 21 C 0.000000 22 C 6.831658 0.000000 23 C 4.712655 8.831182 0.000000 24 C 8.029868 2.531729 9.800537 0.000000 25 C 2.088124 7.664365 5.218825 8.242733 0.000000 26 C 8.988235 3.009683 11.079718 1.404624 9.261098 27 C 8.384830 3.777865 9.803627 1.404090 8.289864 28 C 10.114091 4.392372 12.197038 2.426413 10.192598 29 C 9.579976 4.954228 11.045193 2.426793 9.314981 30 C 10.391744 5.209731 12.190230 2.806806 10.224740 31 C 11.665633 6.608605 13.464073 4.230118 11.364234 32 H 4.769459 4.220625 4.865834 5.680617 5.927925 33 H 3.261237 3.777378 6.106301 4.774093 3.893347 34 H 2.649944 4.436697 5.188289 6.039497 4.135365 35 H 6.311418 4.899745 5.687800 4.867307 6.504632 36 H 5.949334 5.809662 4.297977 6.363905 6.447487 37 H 6.865244 4.714024 5.933220 5.295284 7.529929 38 H 3.739664 5.586828 5.062914 5.681609 3.225951 39 H 4.610308 7.203581 3.373268 7.386107 4.186553 40 H 4.582584 8.531008 2.162926 10.015068 5.868513 41 H 5.564422 9.384364 2.145002 9.807242 5.253214 42 H 1.081376 6.874888 4.810035 8.375842 3.149188 43 H 7.546217 1.080706 9.799426 2.937958 8.440867 44 H 3.132702 8.506020 5.764176 8.850066 1.081018 45 H 8.994350 2.702394 11.292735 2.164377 9.473755 46 H 7.867665 4.051525 8.926570 2.148256 7.689513 47 H 10.908480 5.048645 13.172174 3.409699 11.036518 48 H 10.017565 5.899584 11.226758 3.410457 9.563204 26 27 28 29 30 26 C 0.000000 27 C 2.414956 0.000000 28 C 1.383376 2.789148 0.000000 29 C 2.789138 1.384572 2.428174 0.000000 30 C 2.413499 2.413478 1.404938 1.403695 0.000000 31 C 3.714525 3.714980 2.451257 2.450562 1.423312 32 H 6.801515 6.139133 8.069387 7.517484 8.391148 33 H 5.748033 5.239927 6.896302 6.477626 7.221724 34 H 6.982064 6.636258 8.247131 7.956016 8.687539 35 H 6.245510 4.596864 7.173879 5.788064 6.985825 36 H 7.692668 6.285048 8.740068 7.524624 8.674385 37 H 6.527864 5.374039 7.590672 6.619822 7.638296 38 H 6.928037 5.497767 7.832147 6.594412 7.693479 39 H 8.741819 7.057601 9.649847 8.147378 9.392616 40 H 11.161481 10.312808 12.409512 11.648940 12.641973 41 H 11.164152 9.507908 12.112661 10.597708 11.862422 42 H 9.277614 8.870308 10.478556 10.118850 10.871319 43 H 2.893156 4.318007 4.226084 5.310277 5.280153 44 H 9.867540 8.766348 10.700629 9.689710 10.625699 45 H 1.085485 3.404500 2.130746 3.874572 3.391294 46 H 3.394424 1.084487 3.873567 2.145890 3.399589 47 H 2.145966 3.873889 1.084752 3.410641 2.159858 48 H 3.874047 2.147662 3.410681 1.084923 2.158374 31 32 33 34 35 31 C 0.000000 32 H 9.786472 0.000000 33 H 8.548182 3.310839 0.000000 34 H 10.063632 2.564225 1.776552 0.000000 35 H 8.219390 3.060406 4.288676 4.715928 0.000000 36 H 9.944193 2.495888 4.741206 4.512593 1.773153 37 H 8.929104 2.486823 4.912200 4.842162 1.770622 38 H 8.880725 4.030837 2.562618 3.493845 3.465919 39 H 10.551079 4.312862 4.500884 4.652465 3.456085 40 H 14.001035 4.537090 6.138491 4.707493 6.436129 41 H 13.012853 5.811813 6.567229 6.203825 5.484712 42 H 12.189147 4.674316 3.655760 2.544445 6.693072 43 H 6.607494 5.156876 4.585113 5.191552 5.964882 44 H 11.682637 6.870284 4.781460 5.187376 7.118569 45 H 4.579924 6.829619 5.821785 6.888201 6.745121 46 H 4.593559 5.575373 4.870778 6.225573 3.671758 47 H 2.674581 8.946448 7.721374 9.033268 8.215059 48 H 2.673211 8.049195 7.049606 8.558210 5.969615 36 37 38 39 40 36 H 0.000000 37 H 1.770961 0.000000 38 H 3.969743 4.805640 0.000000 39 H 3.121041 4.650282 2.379671 0.000000 40 H 4.943086 6.182243 5.997291 4.953134 0.000000 41 H 4.481431 6.247242 4.716443 2.499066 4.300428 42 H 6.156894 6.977032 4.550172 5.268494 4.182042 43 H 6.855923 5.695875 6.559566 8.255000 9.370537 44 H 7.140490 8.292067 3.747821 4.554815 6.654144 45 H 8.035053 6.819314 7.355205 9.204479 11.168078 46 H 5.409990 4.671058 4.717695 6.090846 9.582366 47 H 9.745503 8.546077 8.813003 10.685999 13.296835 48 H 7.740956 6.969437 6.783089 8.171803 12.015263 41 42 43 44 45 41 H 0.000000 42 H 6.033641 0.000000 43 H 10.423722 7.524012 0.000000 44 H 5.464224 4.165662 9.284381 0.000000 45 H 11.571161 9.171713 2.215137 10.153551 0.000000 46 H 8.520954 8.401659 4.799680 8.142858 4.297928 47 H 13.147462 11.232665 4.669134 11.548952 2.454288 48 H 10.575993 10.632247 6.335563 9.840469 4.959460 46 47 48 46 H 0.000000 47 H 4.958318 0.000000 48 H 2.478790 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): 0.2935645 0.0605517 0.0594128 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 3101.8290127699 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-88634.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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1525 399. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1348 250. Error on total polarization charges = 0.01023 SCF Done: E(RM06L) = -1795.29021793 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.13655175D+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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) 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= 7.77D+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= 1.85D+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= 1.74D-02 1.01D-02. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.38D-05 4.01D-04. 118 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.39D-08 1.62D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.82D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.13D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 386.29 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 -- -88.58352 -24.54651 -24.53737 -18.99368 -14.29179 Alpha occ. eigenvalues -- -14.23002 -14.20028 -14.19685 -14.19517 -10.16443 Alpha occ. eigenvalues -- -10.16129 -10.15256 -10.13812 -10.13722 -10.12230 Alpha occ. eigenvalues -- -10.12049 -10.11392 -10.11328 -10.11254 -10.10301 Alpha occ. eigenvalues -- -10.09938 -10.09635 -10.09216 -10.09148 -10.08605 Alpha occ. eigenvalues -- -10.08475 -10.08409 -10.08245 -10.08074 -10.07727 Alpha occ. eigenvalues -- -10.05917 -7.93758 -5.84896 -5.84490 -5.84106 Alpha occ. eigenvalues -- -1.21759 -1.21156 -1.05695 -1.01333 -0.94106 Alpha occ. eigenvalues -- -0.88499 -0.87261 -0.84546 -0.84319 -0.82152 Alpha occ. eigenvalues -- -0.79429 -0.77597 -0.76730 -0.74074 -0.73366 Alpha occ. eigenvalues -- -0.73255 -0.71185 -0.69649 -0.64132 -0.62759 Alpha occ. eigenvalues -- -0.60641 -0.60345 -0.60039 -0.59322 -0.57569 Alpha occ. eigenvalues -- -0.56584 -0.55479 -0.53037 -0.52609 -0.51120 Alpha occ. eigenvalues -- -0.50991 -0.50443 -0.48485 -0.48231 -0.46559 Alpha occ. eigenvalues -- -0.46243 -0.44786 -0.44306 -0.43877 -0.43201 Alpha occ. eigenvalues -- -0.42588 -0.42249 -0.41773 -0.41111 -0.40835 Alpha occ. eigenvalues -- -0.40373 -0.40116 -0.39964 -0.39566 -0.39079 Alpha occ. eigenvalues -- -0.38121 -0.37449 -0.37265 -0.36126 -0.35609 Alpha occ. eigenvalues -- -0.34627 -0.34248 -0.33942 -0.33379 -0.33325 Alpha occ. eigenvalues -- -0.33050 -0.32813 -0.32769 -0.32608 -0.31780 Alpha occ. eigenvalues -- -0.30748 -0.29976 -0.28169 -0.27867 -0.26327 Alpha occ. eigenvalues -- -0.26158 -0.26043 -0.25417 -0.25203 -0.24652 Alpha occ. eigenvalues -- -0.24276 -0.22896 -0.21170 Alpha virt. eigenvalues -- -0.08876 -0.05728 -0.04231 -0.04104 -0.03455 Alpha virt. eigenvalues -- -0.03054 -0.00953 0.00131 0.00585 0.01027 Alpha virt. eigenvalues -- 0.05908 0.06829 0.07637 0.08092 0.09027 Alpha virt. eigenvalues -- 0.10339 0.10817 0.10880 0.11566 0.11861 Alpha virt. eigenvalues -- 0.12704 0.12826 0.13571 0.13787 0.14590 Alpha virt. eigenvalues -- 0.14806 0.15102 0.15335 0.15668 0.16573 Alpha virt. eigenvalues -- 0.17068 0.17524 0.18103 0.18686 0.19338 Alpha virt. eigenvalues -- 0.19778 0.20105 0.20338 0.21031 0.22065 Alpha virt. eigenvalues -- 0.22865 0.23234 0.23987 0.24767 0.25310 Alpha virt. eigenvalues -- 0.27306 0.28574 0.28814 0.29479 0.30628 Alpha virt. eigenvalues -- 0.31622 0.31868 0.32365 0.33823 0.34900 Alpha virt. eigenvalues -- 0.36351 0.37295 0.37726 0.38444 0.39056 Alpha virt. eigenvalues -- 0.40543 0.41783 0.42974 0.44013 0.46734 Alpha virt. eigenvalues -- 0.47449 0.48627 0.49201 0.49792 0.50329 Alpha virt. eigenvalues -- 0.50475 0.50896 0.51122 0.51999 0.52702 Alpha virt. eigenvalues -- 0.52873 0.53507 0.54139 0.54418 0.55099 Alpha virt. eigenvalues -- 0.55305 0.55940 0.56724 0.57229 0.57253 Alpha virt. eigenvalues -- 0.57286 0.57698 0.57981 0.58490 0.58927 Alpha virt. eigenvalues -- 0.59524 0.59849 0.60626 0.60697 0.61722 Alpha virt. eigenvalues -- 0.62193 0.63017 0.63258 0.63909 0.64188 Alpha virt. eigenvalues -- 0.64315 0.64371 0.64848 0.65587 0.66319 Alpha virt. eigenvalues -- 0.67444 0.68611 0.69733 0.70545 0.71438 Alpha virt. eigenvalues -- 0.71587 0.72028 0.72756 0.73290 0.73718 Alpha virt. eigenvalues -- 0.75077 0.75695 0.76380 0.76800 0.76941 Alpha virt. eigenvalues -- 0.77036 0.77485 0.78774 0.78913 0.79480 Alpha virt. eigenvalues -- 0.80302 0.80522 0.80772 0.81130 0.81448 Alpha virt. eigenvalues -- 0.82075 0.82278 0.83041 0.83869 0.84547 Alpha virt. eigenvalues -- 0.84701 0.85121 0.85812 0.86121 0.86415 Alpha virt. eigenvalues -- 0.86611 0.87539 0.88019 0.88578 0.89075 Alpha virt. eigenvalues -- 0.90269 0.91754 0.91937 0.92972 0.93569 Alpha virt. eigenvalues -- 0.93855 0.95502 0.95653 0.95876 0.97640 Alpha virt. eigenvalues -- 0.98047 0.99370 0.99994 1.00682 1.01589 Alpha virt. eigenvalues -- 1.02628 1.03237 1.04702 1.06188 1.08071 Alpha virt. eigenvalues -- 1.08640 1.10397 1.10753 1.11964 1.12780 Alpha virt. eigenvalues -- 1.14011 1.14860 1.15641 1.16402 1.16909 Alpha virt. eigenvalues -- 1.17652 1.18322 1.19273 1.20004 1.20700 Alpha virt. eigenvalues -- 1.21114 1.22346 1.23002 1.23755 1.25354 Alpha virt. eigenvalues -- 1.26518 1.26945 1.28169 1.28870 1.30279 Alpha virt. eigenvalues -- 1.30579 1.31125 1.31456 1.32674 1.33163 Alpha virt. eigenvalues -- 1.33333 1.33945 1.34562 1.35260 1.35719 Alpha virt. eigenvalues -- 1.36224 1.36685 1.37261 1.38691 1.39786 Alpha virt. eigenvalues -- 1.40775 1.41324 1.41687 1.43200 1.44235 Alpha virt. eigenvalues -- 1.44923 1.46096 1.47555 1.48128 1.48610 Alpha virt. eigenvalues -- 1.49788 1.51121 1.51863 1.53005 1.53985 Alpha virt. eigenvalues -- 1.57389 1.58049 1.59406 1.60270 1.61815 Alpha virt. eigenvalues -- 1.63005 1.63829 1.65134 1.67797 1.69214 Alpha virt. eigenvalues -- 1.70679 1.72125 1.72707 1.73416 1.74395 Alpha virt. eigenvalues -- 1.74677 1.75087 1.75545 1.76868 1.78319 Alpha virt. eigenvalues -- 1.78642 1.78766 1.79100 1.79761 1.80905 Alpha virt. eigenvalues -- 1.81003 1.81428 1.83062 1.84035 1.84488 Alpha virt. eigenvalues -- 1.85493 1.86033 1.86319 1.87507 1.88444 Alpha virt. eigenvalues -- 1.89647 1.90097 1.90672 1.91296 1.91838 Alpha virt. eigenvalues -- 1.91904 1.92150 1.92763 1.93229 1.94762 Alpha virt. eigenvalues -- 1.95165 1.96230 1.96958 1.97105 1.97864 Alpha virt. eigenvalues -- 1.98982 1.99638 2.01571 2.02395 2.03236 Alpha virt. eigenvalues -- 2.04247 2.04400 2.04967 2.05245 2.06650 Alpha virt. eigenvalues -- 2.07886 2.08200 2.08846 2.09613 2.10473 Alpha virt. eigenvalues -- 2.11207 2.11456 2.13341 2.13909 2.14589 Alpha virt. eigenvalues -- 2.17797 2.18881 2.20459 2.21197 2.22455 Alpha virt. eigenvalues -- 2.23827 2.24268 2.24565 2.25981 2.26358 Alpha virt. eigenvalues -- 2.26712 2.27219 2.27991 2.28988 2.30293 Alpha virt. eigenvalues -- 2.30614 2.30990 2.31743 2.32860 2.33306 Alpha virt. eigenvalues -- 2.35134 2.35744 2.36674 2.37818 2.38664 Alpha virt. eigenvalues -- 2.39730 2.40341 2.41371 2.41733 2.42295 Alpha virt. eigenvalues -- 2.43087 2.45325 2.46631 2.47206 2.48413 Alpha virt. eigenvalues -- 2.48932 2.49392 2.49563 2.50477 2.51184 Alpha virt. eigenvalues -- 2.52133 2.53947 2.55043 2.55876 2.57527 Alpha virt. eigenvalues -- 2.57951 2.58219 2.59586 2.60173 2.60263 Alpha virt. eigenvalues -- 2.61106 2.61788 2.62071 2.62498 2.63021 Alpha virt. eigenvalues -- 2.63743 2.66026 2.66475 2.67668 2.67972 Alpha virt. eigenvalues -- 2.70108 2.70778 2.71158 2.71974 2.73086 Alpha virt. eigenvalues -- 2.74557 2.75951 2.77931 2.78442 2.79191 Alpha virt. eigenvalues -- 2.81034 2.82077 2.82232 2.83075 2.85043 Alpha virt. eigenvalues -- 2.85953 2.86227 2.87205 2.89774 2.92885 Alpha virt. eigenvalues -- 2.93443 2.95533 2.96180 2.97161 2.98035 Alpha virt. eigenvalues -- 3.00973 3.01844 3.05612 3.08483 3.09839 Alpha virt. eigenvalues -- 3.10844 3.11539 3.13283 3.15269 3.16883 Alpha virt. eigenvalues -- 3.18031 3.22955 3.23369 3.25058 3.25410 Alpha virt. eigenvalues -- 3.30844 3.31266 3.32324 3.35962 3.37077 Alpha virt. eigenvalues -- 3.41199 3.42299 3.44396 3.46876 3.47654 Alpha virt. eigenvalues -- 3.50833 3.51205 3.51813 3.52929 3.54909 Alpha virt. eigenvalues -- 3.57707 3.59237 3.62545 3.80731 3.86339 Alpha virt. eigenvalues -- 3.89866 4.03649 4.11665 4.14311 4.16198 Alpha virt. eigenvalues -- 4.17150 4.17738 4.21873 4.22955 4.23252 Alpha virt. eigenvalues -- 4.25089 4.26984 4.31296 4.36355 4.40974 Alpha virt. eigenvalues -- 4.44020 4.44930 4.49686 4.51335 4.52272 Alpha virt. eigenvalues -- 4.52705 4.56981 4.60492 4.68691 4.72949 Alpha virt. eigenvalues -- 4.72976 4.84721 4.95802 5.00337 5.34873 Alpha virt. eigenvalues -- 5.75636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.386417 -0.000070 -0.000000 0.000080 0.000088 -0.080844 2 F -0.000070 9.159257 -0.000001 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H -0.000000 -0.003443 -0.000001 0.000001 -0.027704 0.566190 37 H 0.000000 -0.004495 0.000001 -0.000008 -0.027574 -0.026663 38 H 0.000000 -0.000183 0.000166 0.000123 -0.000158 -0.000040 39 H -0.000000 -0.000016 -0.000017 -0.000031 0.000036 -0.000053 40 H 0.000000 0.000004 -0.000000 -0.000002 -0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000006 -0.000072 0.000580 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000006 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000004 0.000005 -0.000000 0.000000 45 H -0.000171 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 46 H -0.000153 0.000000 0.000002 -0.000000 0.000169 -0.000000 47 H -0.003432 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.003616 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000495 0.000006 0.000000 0.000000 0.000000 0.000001 2 F -0.000000 0.000002 -0.000022 -0.000647 0.000001 0.001465 3 F 0.000000 0.000000 -0.000024 -0.001485 -0.000878 -0.000000 4 O 0.000150 0.283219 0.017476 0.000000 0.000004 0.000001 5 N 0.000001 -0.006189 0.000041 -0.000000 -0.000001 -0.041225 6 N 0.000072 -0.000022 -0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.043214 -0.000039 0.000000 -0.000001 0.002579 8 N 0.000000 0.000238 -0.000001 -0.000000 0.000000 -0.025847 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004500 -0.021686 -0.009370 -0.000078 -0.000089 -0.000063 11 C -0.031393 0.006578 -0.000012 0.000001 0.000001 0.000008 12 C -0.000055 -0.007489 0.000495 0.000000 0.000001 0.001855 13 C -0.000021 -0.001344 -0.038468 0.003183 0.002308 -0.000040 14 C 0.390132 -0.000069 0.000258 0.000000 -0.000001 -0.000000 15 C -0.003008 -0.000084 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000026 0.000036 0.003551 -0.026803 0.000503 -0.000604 17 C 0.000020 0.000288 0.371431 0.000091 -0.025858 0.000001 18 C -0.000056 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000223 0.363931 0.004050 -0.000051 20 C 0.000002 -0.000060 -0.024781 0.003936 0.373198 0.000007 21 C 0.000000 0.000851 -0.000004 -0.000002 -0.000000 0.391104 22 C -0.000033 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.001973 -0.025404 -0.033182 0.000002 24 C -0.000000 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000272 0.000025 -0.000000 0.000001 0.005739 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 -0.004495 -0.000183 -0.000016 0.000004 0.000000 -0.000006 33 H 0.000001 0.000166 -0.000017 -0.000000 -0.000000 -0.000072 34 H -0.000008 0.000123 -0.000031 -0.000002 -0.000000 0.000580 35 H -0.027574 -0.000158 0.000036 -0.000000 -0.000000 0.000000 36 H -0.026663 -0.000040 -0.000053 -0.000001 -0.000003 -0.000000 37 H 0.553949 0.000003 0.000006 0.000000 0.000000 0.000000 38 H 0.000003 0.344951 -0.001008 0.000000 0.000002 -0.000016 39 H 0.000006 -0.001008 0.518707 0.000013 -0.003806 0.000000 40 H 0.000000 0.000000 0.000013 0.484864 -0.000116 0.000014 41 H 0.000000 0.000002 -0.003806 -0.000116 0.504102 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000014 -0.000000 0.456624 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 -0.000089 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 -0.029942 -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 0.004564 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003608 0.000000 -0.000010 0.014744 0.000001 -0.000004 7 N 0.000000 -0.045404 -0.000000 0.000000 -0.000000 -0.000000 8 N 0.000000 -0.038380 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000716 0.000716 10 C 0.000000 0.000004 0.000000 0.000001 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000043 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 0.002798 -0.000000 -0.000001 -0.000329 -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 -0.006958 0.000000 -0.008301 -0.008670 -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 0.006099 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.365063 -0.000000 0.003751 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 -0.034026 -0.037461 0.001443 0.001576 25 C 0.000000 0.404302 0.000000 -0.000000 0.000000 0.000000 26 C 0.001637 -0.000000 0.372070 0.003718 -0.024470 0.000434 27 C -0.000189 -0.000000 0.003887 0.375714 0.000512 -0.024736 28 C 0.000083 -0.000000 -0.028084 0.000478 0.376018 0.003292 29 C 0.000001 -0.000000 0.000546 -0.031726 0.003184 0.376596 30 C -0.000001 0.000000 0.002448 0.002588 -0.036508 -0.037163 31 C 0.000000 0.000000 -0.000171 -0.000153 -0.003432 -0.003616 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 0.000169 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 -0.000089 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.458507 -0.000000 0.000426 -0.000006 0.000001 0.000000 44 H -0.000000 0.485249 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.000426 -0.000000 0.532808 -0.000144 -0.003796 0.000017 46 H -0.000006 -0.000000 -0.000144 0.515153 0.000016 -0.003675 47 H 0.000001 -0.000000 -0.003796 0.000016 0.502111 -0.000137 48 H 0.000000 0.000000 0.000017 -0.003675 -0.000137 0.503716 Mulliken charges: 1 1 S 0.295075 2 F -0.332533 3 F -0.330180 4 O -0.618415 5 N -0.264354 6 N -0.486828 7 N -0.338943 8 N -0.521993 9 N -0.535636 10 C 0.293471 11 C -0.123451 12 C -0.109221 13 C -0.022290 14 C -0.378950 15 C 0.061925 16 C 0.383469 17 C -0.156421 18 C 0.288883 19 C -0.284092 20 C -0.219549 21 C 0.251396 22 C -0.408123 23 C 0.423254 24 C 0.067437 25 C 0.205776 26 C -0.164752 27 C -0.155786 28 C -0.139225 29 C -0.133349 30 C 0.055409 31 C 0.271880 32 H 0.144958 33 H 0.182350 34 H 0.171345 35 H 0.153333 36 H 0.133388 37 H 0.143950 38 H 0.358944 39 H 0.163445 40 H 0.198501 41 H 0.179762 42 H 0.208034 43 H 0.209255 44 H 0.183768 45 H 0.158599 46 H 0.168892 47 H 0.184483 48 H 0.183112 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.295075 2 F -0.332533 3 F -0.330180 4 O -0.259471 5 N -0.264354 6 N -0.486828 7 N -0.338943 8 N -0.521993 9 N -0.535636 10 C 0.293471 11 C 0.021506 12 C 0.244474 13 C -0.022290 14 C 0.051721 15 C 0.061925 16 C 0.383469 17 C 0.007024 18 C 0.288883 19 C -0.085591 20 C -0.039787 21 C 0.459430 22 C -0.198868 23 C 0.423254 24 C 0.067437 25 C 0.389544 26 C -0.006154 27 C 0.013106 28 C 0.045257 29 C 0.049763 30 C 0.055409 31 C 0.271880 APT charges: 1 1 S -0.227294 2 F -0.683894 3 F -0.735613 4 O -0.900642 5 N -0.311102 6 N -0.668568 7 N -0.424193 8 N -0.627616 9 N -0.675978 10 C 0.721999 11 C 0.081552 12 C 0.319605 13 C -0.262714 14 C 0.017369 15 C 0.502872 16 C 0.768272 17 C 0.063197 18 C 0.093524 19 C -0.277316 20 C -0.208921 21 C 0.405594 22 C -0.021752 23 C 0.894329 24 C 0.458844 25 C 0.339295 26 C -0.231948 27 C -0.255753 28 C 0.132144 29 C 0.158857 30 C -0.250807 31 C 0.613520 32 H -0.018864 33 H -0.027528 34 H 0.041032 35 H 0.028180 36 H -0.017013 37 H -0.023562 38 H 0.478003 39 H 0.100085 40 H 0.090375 41 H 0.056121 42 H 0.102208 43 H 0.112970 44 H 0.059183 45 H 0.041822 46 H 0.086860 47 H 0.043317 48 H 0.039951 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.227294 2 F -0.683894 3 F -0.735613 4 O -0.422639 5 N -0.311102 6 N -0.668568 7 N -0.424193 8 N -0.627616 9 N -0.675978 10 C 0.721999 11 C 0.062687 12 C 0.333109 13 C -0.262714 14 C 0.004973 15 C 0.502872 16 C 0.768272 17 C 0.163281 18 C 0.093524 19 C -0.186940 20 C -0.152800 21 C 0.507802 22 C 0.091218 23 C 0.894329 24 C 0.458844 25 C 0.398478 26 C -0.190125 27 C -0.168893 28 C 0.175461 29 C 0.198808 30 C -0.250807 31 C 0.613520 Electronic spatial extent (au): = 17573.6836 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5320 Y= -2.9656 Z= 5.3796 Tot= 8.2667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.3250 YY= -188.2918 ZZ= -166.1259 XY= 0.0533 XZ= 28.0239 YZ= -4.8983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7441 YY= 16.2891 ZZ= 38.4550 XY= 0.0533 XZ= 28.0239 YZ= -4.8983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -683.8005 YYY= 23.3704 ZZZ= -35.6012 XYY= 10.5983 XXY= -109.4965 XXZ= 238.2264 XZZ= -28.4472 YZZ= 14.7457 YYZ= -37.9745 XYZ= 32.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27101.7156 YYYY= -2551.6801 ZZZZ= -1998.6324 XXXY= -51.5898 XXXZ= 1973.6556 YYYX= 542.1837 YYYZ= -39.0334 ZZZX= 120.2339 ZZZY= 53.7936 XXYY= -3838.0632 XXZZ= -3533.6353 YYZZ= -785.2358 XXYZ= 19.9921 YYXZ= 75.3749 ZZXY= 52.4211 N-N= 3.101829012770D+03 E-N=-1.040595621337D+04 KE= 1.783670921122D+03 Exact polarizability: 540.275 44.253 223.956 -50.912 -49.748 394.636 Approx polarizability: 716.890 67.522 289.014 -90.140 -83.394 595.364 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 --- -0.0021 -0.0017 0.0010 1.1354 4.5978 6.3258 Low frequencies --- 11.5902 22.1307 23.6849 Diagonal vibrational polarizability: 70.7562291 206.3644291 82.6483785 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 -- 11.3631 22.0193 23.6186 Red. masses -- 9.1373 5.8435 4.6585 Frc consts -- 0.0007 0.0017 0.0015 IR Inten -- 0.5807 0.4640 0.1473 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.17 0.03 -0.03 0.01 -0.09 0.01 -0.03 0.03 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 0.02 0.08 -0.08 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 -0.03 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 0.04 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 0.03 11 6 0.02 0.07 0.02 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 0.04 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 0.03 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 -0.09 0.03 0.02 0.04 0.02 -0.00 18 6 0.03 0.07 -0.00 -0.00 0.03 -0.04 -0.01 -0.02 0.01 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 0.11 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 -0.06 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 0.09 -0.06 0.11 -0.06 0.06 -0.05 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 -0.17 -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 -0.07 0.03 -0.07 0.06 -0.03 0.05 39 1 0.06 0.09 0.02 -0.12 0.05 -0.01 0.06 0.01 0.01 40 1 -0.00 -0.13 -0.14 0.05 -0.05 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 -0.03 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 -0.01 0.02 0.12 0.01 0.03 45 1 0.04 0.10 -0.02 -0.10 0.31 0.06 -0.08 0.39 0.02 46 1 0.04 -0.10 -0.02 0.13 -0.25 -0.05 0.02 -0.38 -0.03 47 1 0.05 -0.01 -0.05 -0.06 0.26 0.12 -0.09 0.42 -0.01 48 1 0.05 -0.22 -0.06 0.17 -0.30 0.01 0.00 -0.35 -0.06 4 5 6 A A A Frequencies -- 32.0131 35.7632 50.4781 Red. masses -- 8.3690 7.2166 8.1932 Frc consts -- 0.0051 0.0054 0.0123 IR Inten -- 0.6310 1.0399 0.8070 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 -0.06 0.23 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 -0.03 -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 -0.01 0.02 0.02 -0.02 0.00 0.01 -0.11 -0.02 7 7 0.05 -0.02 0.01 -0.19 -0.09 -0.06 -0.06 -0.14 -0.06 8 7 -0.13 -0.16 -0.24 -0.16 -0.21 0.06 0.18 0.08 0.24 9 7 0.01 -0.01 -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 0.07 0.01 -0.03 0.02 -0.11 -0.05 13 6 0.01 -0.04 0.02 0.04 0.01 -0.02 0.00 -0.09 -0.05 14 6 0.04 -0.03 0.03 0.01 -0.04 0.03 0.04 -0.11 -0.02 15 6 0.03 -0.00 0.03 0.02 -0.02 0.00 -0.00 -0.05 -0.02 16 6 0.02 -0.11 -0.01 0.00 0.15 0.01 -0.01 -0.06 -0.04 17 6 -0.02 0.13 0.06 0.07 -0.09 -0.04 0.00 -0.06 -0.04 18 6 0.02 0.02 0.02 0.03 -0.03 -0.00 -0.02 0.05 0.00 19 6 0.00 -0.02 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 -0.13 0.07 0.17 0.04 0.17 22 6 0.03 0.06 0.03 0.03 -0.03 -0.00 -0.07 0.25 0.02 23 6 -0.03 0.16 0.05 0.02 0.12 -0.00 -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 0.03 -0.03 0.09 26 6 0.04 -0.03 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.00 27 6 0.00 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 0.01 0.00 -0.01 0.01 0.01 31 6 0.01 -0.00 -0.02 0.02 0.03 0.00 -0.01 0.00 0.01 32 1 0.04 -0.05 0.03 0.01 0.01 0.02 0.01 -0.10 -0.04 33 1 -0.06 -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 -0.04 37 1 0.05 -0.02 0.03 -0.00 -0.04 0.05 0.04 -0.10 -0.01 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 0.05 -0.03 0.04 -0.03 41 1 -0.07 0.38 0.11 0.08 -0.11 -0.06 -0.01 0.03 -0.03 42 1 -0.24 -0.16 -0.24 0.10 -0.12 0.13 0.27 0.10 0.25 43 1 0.02 0.10 0.03 0.03 -0.03 -0.00 -0.10 0.43 0.04 44 1 0.05 -0.09 -0.13 -0.39 -0.24 -0.06 -0.01 -0.04 0.09 45 1 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.01 46 1 -0.01 0.08 0.02 0.03 -0.05 -0.00 -0.03 0.10 0.01 47 1 0.05 -0.07 -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 -- 55.8214 64.8172 71.6576 Red. masses -- 10.3604 6.2120 7.0267 Frc consts -- 0.0190 0.0154 0.0213 IR Inten -- 1.1255 0.9089 0.9859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.20 0.00 -0.04 0.08 -0.03 0.12 -0.01 -0.03 2 9 0.02 0.02 0.01 -0.04 0.16 0.05 -0.16 -0.01 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 -0.02 -0.00 -0.07 -0.04 0.06 5 7 -0.01 0.04 0.01 0.06 -0.05 0.06 -0.08 -0.01 0.00 6 7 0.03 -0.20 -0.04 -0.01 -0.06 -0.05 0.00 0.03 -0.07 7 7 0.00 0.05 0.02 0.23 0.10 0.21 -0.01 -0.02 0.01 8 7 -0.05 -0.01 -0.04 -0.02 -0.16 -0.08 0.02 0.11 -0.00 9 7 -0.06 0.46 0.10 0.03 -0.06 0.04 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 -0.06 -0.05 -0.02 -0.01 0.09 12 6 -0.00 0.04 0.01 0.05 -0.07 0.02 -0.12 -0.03 0.05 13 6 -0.00 0.05 0.01 -0.01 -0.01 0.01 -0.07 -0.07 0.03 14 6 -0.04 0.05 -0.03 -0.01 -0.02 -0.08 -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 -0.02 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 -0.11 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 0.03 -0.11 0.03 -0.01 20 6 -0.01 0.02 0.02 0.01 -0.10 -0.01 -0.02 -0.07 -0.02 21 6 -0.04 0.00 -0.03 -0.08 -0.21 -0.12 -0.06 0.07 -0.00 22 6 -0.01 0.02 -0.02 -0.05 0.13 -0.03 0.10 -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 0.03 -0.01 0.17 0.04 0.12 0.05 0.06 0.01 26 6 0.04 -0.25 -0.03 -0.03 0.02 -0.01 0.02 0.00 -0.07 27 6 0.07 -0.28 -0.04 -0.02 0.06 -0.02 0.10 0.01 -0.11 28 6 0.03 -0.15 -0.01 -0.03 0.01 0.00 0.04 0.00 -0.02 29 6 0.05 -0.17 -0.02 -0.01 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 0.03 -0.01 -0.01 -0.07 -0.06 0.04 0.03 0.17 33 1 -0.01 0.05 0.01 0.05 -0.08 -0.01 -0.12 -0.05 0.10 34 1 0.00 0.04 0.01 0.07 -0.08 0.02 -0.18 -0.02 0.04 35 1 -0.05 0.05 -0.03 -0.01 0.00 -0.06 -0.21 -0.12 0.04 36 1 -0.05 0.07 -0.01 -0.01 -0.01 -0.08 -0.14 -0.18 0.26 37 1 -0.05 0.04 -0.05 -0.01 -0.03 -0.10 -0.02 -0.05 0.17 38 1 0.01 0.06 0.02 0.05 0.00 0.06 -0.08 -0.05 0.05 39 1 -0.03 0.08 0.02 0.03 -0.16 -0.02 0.01 -0.15 0.02 40 1 0.03 -0.06 0.02 -0.04 0.15 0.05 -0.15 0.09 -0.02 41 1 -0.02 0.02 0.03 0.03 -0.17 -0.03 0.01 -0.08 -0.03 42 1 -0.06 -0.02 -0.05 -0.23 -0.36 -0.27 -0.10 0.10 -0.01 43 1 -0.02 0.09 -0.01 -0.07 0.21 -0.01 0.14 -0.05 -0.14 44 1 -0.02 0.03 -0.00 0.27 0.13 0.21 0.11 0.07 0.01 45 1 0.04 -0.29 -0.03 -0.04 0.00 -0.02 -0.01 0.00 -0.08 46 1 0.08 -0.31 -0.06 -0.01 0.08 -0.03 0.13 0.01 -0.14 47 1 0.01 -0.10 0.01 -0.03 -0.02 0.01 0.02 0.00 0.02 48 1 0.06 -0.14 -0.02 0.00 0.06 -0.01 0.17 0.02 -0.05 10 11 12 A A A Frequencies -- 90.2766 116.8057 137.0652 Red. masses -- 5.6299 4.1318 7.9116 Frc consts -- 0.0270 0.0332 0.0876 IR Inten -- 3.1718 3.9317 6.7297 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 0.02 -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 0.05 -0.00 8 7 0.01 0.09 0.03 -0.04 -0.02 0.10 -0.03 0.08 0.01 9 7 -0.08 0.08 -0.17 -0.00 0.02 0.01 0.09 -0.05 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 0.07 -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 -0.02 -0.06 0.11 -0.04 -0.01 17 6 -0.02 -0.19 -0.06 -0.02 0.04 -0.06 0.10 -0.14 -0.05 18 6 0.05 0.00 0.08 -0.00 0.01 0.01 -0.04 -0.04 -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 0.05 -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 -0.10 -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 0.28 0.16 0.12 -0.16 37 1 0.24 0.08 -0.08 -0.09 -0.13 0.33 0.08 0.06 -0.07 38 1 -0.09 0.02 -0.03 0.05 -0.07 -0.16 0.04 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 0.07 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 0.12 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 0.03 -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 -- 143.2652 156.2914 187.2886 Red. masses -- 8.1231 6.1193 6.6569 Frc consts -- 0.0982 0.0881 0.1376 IR Inten -- 6.5684 3.6981 0.1940 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 -0.18 -0.03 3 9 -0.02 -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 -0.04 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 -0.00 -0.04 0.02 0.03 14 6 0.16 0.03 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 -0.02 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 -0.04 0.07 0.01 -0.10 0.14 0.02 0.02 -0.20 -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 -0.10 -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 0.26 0.04 0.10 0.40 0.03 0.15 -0.20 0.08 -0.04 36 1 0.21 0.04 -0.12 0.27 0.16 -0.23 -0.10 -0.07 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 -0.08 -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 0.06 -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 0.03 -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 -- 201.1615 211.3988 221.8298 Red. masses -- 4.1656 2.7014 1.6731 Frc consts -- 0.0993 0.0711 0.0485 IR Inten -- 4.4987 3.0310 0.8784 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 -0.08 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 -0.05 -0.09 -0.05 0.02 -0.00 0.02 -0.01 -0.02 -0.01 5 7 0.03 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 -0.01 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 -0.08 -0.06 -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 0.03 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 0.09 0.01 0.05 0.09 0.02 -0.00 15 6 0.00 -0.08 -0.00 -0.04 0.03 0.04 -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 0.03 -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 0.03 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 -0.08 0.14 0.49 -0.16 0.28 -0.31 0.30 -0.17 36 1 0.06 0.38 -0.31 0.19 0.32 -0.30 0.05 -0.43 0.26 37 1 -0.35 -0.11 -0.04 -0.29 -0.12 0.17 0.60 0.21 -0.11 38 1 -0.03 -0.09 -0.10 0.02 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 -0.05 -0.02 0.01 0.07 0.03 42 1 0.08 -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 -0.06 -0.06 44 1 -0.13 0.15 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 -0.13 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 -- 238.1172 239.5892 278.8563 Red. masses -- 5.5953 5.9704 6.6856 Frc consts -- 0.1869 0.2019 0.3063 IR Inten -- 0.7154 0.3695 0.4522 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 -0.08 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 0.17 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 -0.33 0.15 -0.13 0.20 -0.04 36 1 -0.07 -0.13 0.12 0.16 -0.04 -0.07 -0.13 0.19 -0.06 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 0.26 0.07 0.00 -0.01 -0.00 41 1 0.02 -0.26 -0.08 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 0.05 -0.01 0.00 -0.07 0.02 -0.00 0.05 -0.00 -0.01 22 23 24 A A A Frequencies -- 285.2975 289.2159 302.6508 Red. masses -- 8.1693 4.0853 7.8598 Frc consts -- 0.3918 0.2013 0.4242 IR Inten -- 0.7977 0.1791 5.1300 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 0.23 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 0.03 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 -0.06 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 0.02 0.03 27 6 -0.08 -0.13 0.03 0.02 -0.04 -0.01 -0.02 0.01 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 0.24 -0.16 0.10 0.01 0.14 0.03 36 1 -0.11 0.11 0.04 0.31 -0.43 0.01 -0.04 0.22 -0.07 37 1 -0.23 -0.10 0.02 0.40 -0.03 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 -- 315.8058 336.9748 366.0842 Red. masses -- 7.6055 7.2407 5.4227 Frc consts -- 0.4469 0.4844 0.4282 IR Inten -- 1.2483 12.6661 4.5097 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 0.18 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 -0.01 -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 -0.08 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 0.09 0.14 38 1 -0.10 0.36 0.17 -0.27 0.14 0.27 0.23 0.04 -0.01 39 1 0.03 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 -0.23 -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 -- 392.1084 403.1878 405.9529 Red. masses -- 6.3475 4.8826 3.0578 Frc consts -- 0.5750 0.4676 0.2969 IR Inten -- 0.8665 5.5980 0.3225 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 -0.02 -0.01 23 6 -0.11 0.02 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 -0.01 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 -0.03 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 -0.00 -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 0.17 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 -0.09 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 -- 425.9350 447.3390 466.5152 Red. masses -- 2.5103 5.5647 4.9935 Frc consts -- 0.2683 0.6561 0.6403 IR Inten -- 3.4223 0.5212 1.6810 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 -0.01 0.00 -0.01 4 8 -0.06 0.05 0.08 -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 0.11 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 0.01 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 -0.00 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 0.02 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 -- 478.3723 517.0708 528.6704 Red. masses -- 3.0191 6.0686 4.6441 Frc consts -- 0.4071 0.9560 0.7647 IR Inten -- 13.2398 7.4772 16.9705 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 -0.01 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 0.07 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 0.16 0.21 0.07 0.20 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 -0.06 -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 0.00 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 -- 540.7309 549.5114 568.8963 Red. masses -- 8.8583 1.2145 4.9664 Frc consts -- 1.5260 0.2161 0.9470 IR Inten -- 12.2489 168.2307 17.5293 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 -0.04 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 -0.03 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 0.02 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 -0.01 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 -0.00 -0.09 0.02 -0.00 41 1 -0.03 -0.01 -0.01 0.02 0.00 0.02 0.12 0.02 0.03 42 1 0.00 0.01 0.00 0.02 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 0.04 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 -- 575.0319 578.8777 609.5734 Red. masses -- 7.1202 4.2857 4.5774 Frc consts -- 1.3872 0.8461 1.0021 IR Inten -- 0.7559 7.4476 15.2926 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 0.00 0.02 0.04 -0.09 -0.05 -0.03 0.11 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 -0.13 -0.08 0.03 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 0.04 -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 0.10 -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 -0.03 -0.03 15 6 -0.01 -0.02 -0.01 -0.02 0.21 -0.04 0.05 0.16 -0.04 16 6 0.01 -0.01 -0.00 -0.10 -0.07 -0.03 0.18 0.02 -0.00 17 6 -0.00 -0.00 0.00 0.08 -0.00 0.06 -0.10 -0.01 -0.12 18 6 -0.01 0.00 -0.03 0.00 -0.06 -0.03 0.01 -0.07 -0.05 19 6 0.01 0.01 -0.00 -0.11 -0.01 0.02 0.19 0.04 -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 0.03 0.04 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 0.03 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 0.20 -0.09 0.03 33 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 0.08 0.08 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 -0.11 -0.11 36 1 0.01 -0.01 -0.02 -0.04 -0.07 0.04 -0.05 0.06 0.07 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 -0.18 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 -0.22 -0.09 -0.03 42 1 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.01 -0.06 -0.05 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 0.23 0.09 0.15 0.07 -0.34 -0.01 -0.02 -0.07 0.01 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 -0.02 -0.09 0.00 43 44 45 A A A Frequencies -- 610.4990 626.7041 637.4050 Red. masses -- 5.6040 5.6026 3.6819 Frc consts -- 1.2306 1.2965 0.8814 IR Inten -- 4.9069 12.9783 14.5646 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 -0.03 0.02 0.04 0.00 -0.01 0.02 -0.00 3 9 -0.00 0.05 0.03 0.12 -0.02 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 -0.04 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 -0.01 -0.10 -0.13 -0.00 0.02 0.01 -0.02 -0.10 -0.12 13 6 0.00 -0.08 -0.01 -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 0.02 -0.03 0.17 -0.21 -0.11 -0.00 0.09 0.04 16 6 -0.10 0.32 0.08 -0.09 -0.15 0.00 0.04 -0.02 -0.02 17 6 0.01 -0.01 0.01 -0.07 0.06 -0.04 0.02 0.11 0.07 18 6 -0.01 0.01 -0.06 -0.02 0.16 -0.03 0.01 -0.06 -0.01 19 6 -0.03 -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 -0.25 -0.06 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 -0.01 -0.03 0.02 0.00 0.01 0.00 28 6 -0.06 -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 0.21 -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 -0.08 -0.08 -0.05 -0.01 -0.02 0.08 -0.09 -0.08 35 1 -0.06 0.09 0.02 -0.00 -0.02 -0.01 -0.04 0.12 0.06 36 1 -0.08 0.26 0.17 -0.01 0.08 0.13 -0.03 0.13 0.03 37 1 -0.09 -0.04 -0.14 -0.01 0.03 0.06 -0.03 -0.05 -0.16 38 1 -0.14 0.02 0.09 0.04 -0.01 -0.09 -0.19 -0.00 0.04 39 1 0.01 0.05 0.03 0.00 -0.04 -0.02 0.04 -0.03 0.02 40 1 -0.04 -0.07 -0.03 -0.22 -0.18 -0.13 0.16 -0.32 -0.05 41 1 -0.06 0.40 0.10 -0.05 -0.40 -0.15 0.21 -0.51 -0.10 42 1 0.07 0.17 0.12 -0.04 -0.06 -0.04 0.12 0.21 0.17 43 1 0.03 0.00 -0.15 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 0.04 -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 -- 661.6565 667.9568 686.4408 Red. masses -- 7.5072 4.0749 4.3991 Frc consts -- 1.9364 1.0712 1.2213 IR Inten -- 0.3519 23.1141 10.1079 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 0.00 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 0.01 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 0.03 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 -0.07 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 -0.07 -0.01 0.02 -0.01 -0.00 -0.02 0.06 0.01 29 6 0.21 0.06 -0.24 -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 -0.03 -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 -0.35 -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 -0.03 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 0.17 0.03 -0.25 -0.00 -0.07 0.01 -0.05 0.29 0.02 49 50 51 A A A Frequencies -- 691.8591 711.0977 717.8543 Red. masses -- 4.1094 4.7924 3.9246 Frc consts -- 1.1589 1.4278 1.1916 IR Inten -- 30.4940 15.0113 2.8665 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 0.01 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 -0.03 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 -0.00 -0.11 0.07 12 6 0.03 -0.06 -0.02 0.09 0.03 0.15 0.06 -0.11 -0.02 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 0.10 -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 -0.10 -0.02 0.12 0.03 21 6 0.03 0.07 0.03 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 0.03 -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 -0.07 -0.01 -0.08 0.01 0.08 0.01 -0.17 -0.07 35 1 -0.01 0.00 -0.00 -0.11 -0.05 -0.14 -0.01 0.19 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 -0.07 -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 -0.36 -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 0.02 -0.01 -0.03 0.06 -0.01 43 1 0.03 -0.15 -0.01 -0.08 0.33 0.02 -0.08 0.45 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 -- 725.9519 752.1108 761.6750 Red. masses -- 1.7518 7.3099 2.9274 Frc consts -- 0.5439 2.4363 1.0006 IR Inten -- 53.2769 4.1802 35.9487 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 0.02 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 -0.05 0.01 13 6 0.02 -0.05 -0.02 0.02 -0.03 0.17 -0.00 0.00 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.02 0.01 15 6 0.01 -0.06 -0.05 -0.00 -0.03 -0.08 0.00 -0.04 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 -0.13 -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 -0.06 -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 -0.10 -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 0.02 -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 0.05 -0.00 0.04 -0.09 -0.05 0.04 -0.05 0.02 35 1 0.04 0.00 0.03 0.05 0.02 0.07 -0.01 -0.05 -0.04 36 1 0.04 -0.07 -0.06 0.05 -0.11 -0.10 -0.01 0.00 0.05 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 -0.02 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 -0.06 -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 0.03 0.03 0.12 -0.64 -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 -0.41 -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 -- 769.1163 771.5103 783.4010 Red. masses -- 4.5054 2.9576 6.6966 Frc consts -- 1.5703 1.0372 2.4215 IR Inten -- 4.0523 14.7939 9.2898 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 -0.03 0.03 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 11 6 0.08 -0.14 0.11 0.18 0.13 -0.08 -0.07 0.02 -0.02 12 6 -0.23 0.26 -0.15 -0.04 -0.06 -0.09 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 -0.09 -0.05 0.04 0.06 0.01 -0.02 0.00 -0.01 15 6 0.02 0.05 0.09 0.01 -0.11 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 0.05 -0.03 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 0.11 0.09 -0.04 -0.26 -0.11 0.04 -0.05 33 1 -0.23 0.25 -0.13 -0.01 -0.10 -0.23 0.04 -0.04 0.03 34 1 -0.21 0.29 -0.12 0.07 -0.04 -0.04 0.04 -0.05 0.03 35 1 -0.06 0.06 -0.03 -0.09 -0.37 -0.35 0.02 -0.00 0.02 36 1 -0.05 0.13 0.02 -0.13 0.11 0.40 0.03 -0.09 -0.07 37 1 -0.04 -0.20 -0.36 -0.17 0.03 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 0.01 -0.14 0.04 0.05 -0.18 -0.03 -0.02 0.08 0.02 40 1 0.02 0.06 0.00 0.05 0.08 0.04 0.01 -0.03 -0.01 41 1 0.07 -0.10 -0.03 0.04 -0.18 -0.04 -0.02 0.09 0.02 42 1 0.04 -0.18 0.02 -0.02 -0.00 -0.01 -0.00 0.04 -0.00 43 1 0.05 -0.22 -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 -0.03 -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 -- 822.8877 832.7922 841.3154 Red. masses -- 1.4299 1.4135 1.3791 Frc consts -- 0.5705 0.5776 0.5751 IR Inten -- 3.0320 79.9583 13.8573 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 0.03 -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 0.01 -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 -0.03 -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 -0.00 -0.02 0.00 -0.00 0.00 39 1 -0.10 0.42 0.09 -0.02 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 0.42 0.10 -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 -0.23 -0.02 47 1 -0.01 -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 -- 842.3709 860.0000 878.2122 Red. masses -- 1.3929 1.5890 5.0036 Frc consts -- 0.5824 0.6924 2.2737 IR Inten -- 17.7500 32.9512 49.9830 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 0.03 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 -0.09 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 0.10 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 -0.06 -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 -- 885.6890 919.4317 924.5046 Red. masses -- 1.3831 2.5706 4.9989 Frc consts -- 0.6392 1.2804 2.5173 IR Inten -- 6.9576 21.9171 3.2878 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 -0.01 -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 -0.06 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 0.62 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 -- 957.0331 966.0405 967.2121 Red. masses -- 1.3723 5.5732 1.3080 Frc consts -- 0.7406 3.0644 0.7210 IR Inten -- 3.3300 25.1113 0.0635 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 -0.02 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 0.16 -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 -0.00 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 -0.01 -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 -- 980.6787 983.6848 986.5588 Red. masses -- 2.6500 1.3096 2.5346 Frc consts -- 1.5016 0.7466 1.4535 IR Inten -- 34.9015 0.1522 53.9629 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 -0.02 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 -0.05 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 -0.01 -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 0.00 -0.02 0.13 -0.63 -0.06 0.01 0.01 -0.02 73 74 75 A A A Frequencies -- 1008.0147 1028.7085 1034.3444 Red. masses -- 2.6601 2.6921 3.1144 Frc consts -- 1.5925 1.6785 1.9631 IR Inten -- 52.9998 87.1973 3.7801 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 0.08 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 0.02 -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 -0.33 -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 -0.20 -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 0.08 -0.01 -0.05 -0.13 0.05 0.06 43 1 0.02 0.00 -0.01 -0.14 -0.04 0.12 -0.11 -0.03 0.12 44 1 -0.09 0.00 0.06 0.12 -0.02 -0.09 -0.15 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 0.01 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 -- 1036.9642 1066.4371 1069.3373 Red. masses -- 3.1337 2.9050 2.4452 Frc consts -- 1.9854 1.9465 1.6474 IR Inten -- 39.3798 61.6306 55.3637 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 -0.01 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 -0.03 0.04 -0.01 0.17 7 7 -0.15 -0.06 0.21 -0.05 -0.01 0.06 -0.02 0.00 0.01 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 0.03 -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 -0.00 -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 -0.03 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 0.02 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 -0.08 -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 -0.05 -0.11 0.28 -0.19 0.13 33 1 -0.04 0.07 -0.02 -0.11 0.07 -0.32 -0.02 -0.07 -0.14 34 1 -0.08 0.30 0.14 0.23 -0.12 0.07 0.07 -0.11 -0.04 35 1 -0.01 0.18 0.15 -0.12 -0.01 -0.14 0.05 -0.00 0.05 36 1 0.03 0.06 -0.11 -0.08 0.24 0.30 0.02 -0.07 -0.04 37 1 0.08 -0.04 -0.17 -0.12 -0.15 -0.16 0.03 0.06 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 -0.01 43 1 0.06 0.02 -0.03 -0.23 -0.07 0.23 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 0.23 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 -0.23 -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 -- 1110.6201 1125.5611 1130.3727 Red. masses -- 2.0142 1.7296 2.7700 Frc consts -- 1.4638 1.2911 2.0853 IR Inten -- 28.3122 24.8733 82.8805 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 0.02 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 -0.06 -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 0.14 -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 -0.01 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 -- 1141.5771 1157.8609 1169.3030 Red. masses -- 1.3815 1.6688 2.0804 Frc consts -- 1.0608 1.3181 1.6759 IR Inten -- 13.0826 59.1811 22.0453 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 -0.07 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 0.01 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 0.03 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 -0.10 0.02 -0.10 0.25 -0.00 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 0.01 -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 0.05 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 -0.04 -0.01 -0.01 46 1 -0.37 -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 -- 1171.4915 1198.6892 1201.6963 Red. masses -- 1.7085 1.2521 2.1709 Frc consts -- 1.3814 1.0600 1.8471 IR Inten -- 47.3145 34.2366 29.3914 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 -0.03 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 -0.01 -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 0.02 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 -0.16 -0.02 0.03 -0.06 -0.03 0.10 -0.19 -0.10 35 1 0.01 -0.04 -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 0.02 -0.02 0.00 0.05 39 1 -0.06 -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 -0.07 -0.02 0.06 0.08 0.03 -0.09 44 1 0.40 -0.04 -0.32 -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 0.19 0.03 0.03 88 89 90 A A A Frequencies -- 1228.6809 1233.2447 1240.9960 Red. masses -- 1.7167 2.2430 2.3045 Frc consts -- 1.5269 2.0100 2.0911 IR Inten -- 57.3059 15.4029 6.4776 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.00 0.02 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 0.00 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 -0.00 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 -0.02 0.00 0.02 -0.09 0.02 13 6 -0.07 -0.01 0.01 0.01 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 0.03 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 0.00 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 0.07 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 0.01 32 1 -0.08 0.13 0.04 0.03 -0.00 -0.02 -0.14 0.20 0.08 33 1 -0.02 -0.02 -0.07 0.05 -0.08 -0.01 0.09 -0.25 -0.14 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 0.19 0.01 0.13 -0.04 -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 0.32 0.02 0.25 -0.21 0.01 0.17 -0.19 0.05 43 1 0.22 0.06 -0.18 0.52 0.15 -0.43 -0.08 -0.03 0.07 44 1 0.51 -0.18 -0.27 -0.36 0.12 0.19 -0.38 0.11 0.22 45 1 -0.04 -0.01 -0.02 -0.03 0.00 -0.06 -0.10 -0.02 0.02 46 1 0.03 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 0.05 0.01 0.00 -0.02 91 92 93 A A A Frequencies -- 1244.8893 1265.0530 1306.9419 Red. masses -- 2.4686 1.8417 4.9365 Frc consts -- 2.2540 1.7366 4.9680 IR Inten -- 15.0583 16.6989 103.7543 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 0.01 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 0.25 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 0.28 0.08 -0.22 -0.02 -0.01 0.01 0.00 -0.00 0.00 44 1 0.04 -0.01 -0.03 -0.02 -0.00 0.02 0.04 -0.03 0.00 45 1 -0.57 -0.12 0.03 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 -- 1312.2203 1317.2598 1328.1515 Red. masses -- 3.2964 1.5768 1.6937 Frc consts -- 3.3443 1.6121 1.7603 IR Inten -- 44.9122 5.3684 17.1566 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 -0.07 -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 -0.01 -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 0.15 -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 -0.40 -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 0.01 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 -- 1344.2411 1349.5089 1357.7905 Red. masses -- 1.7676 3.1465 1.6366 Frc consts -- 1.8819 3.3762 1.7777 IR Inten -- 12.7710 1.9046 18.1972 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 0.01 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 -0.27 0.72 0.32 -0.12 0.36 0.15 -0.13 0.26 0.34 34 1 0.10 0.02 0.06 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 -0.02 -0.07 0.06 -0.01 0.12 -0.14 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 -0.09 -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 0.11 0.02 0.04 -0.38 -0.06 -0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1385.5653 1387.6406 1394.1107 Red. masses -- 2.7144 1.3685 2.8472 Frc consts -- 3.0703 1.5526 3.2603 IR Inten -- 24.5258 2.0622 19.0159 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 -0.01 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 -0.03 0.01 0.01 26 6 -0.04 -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 0.14 -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 0.50 0.01 -0.06 -0.02 0.54 0.12 0.54 33 1 0.02 -0.08 -0.05 -0.01 0.03 0.02 0.01 -0.03 -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 0.21 0.01 0.12 0.48 0.32 -0.14 -0.10 -0.19 36 1 -0.08 0.13 0.19 -0.26 0.29 0.39 0.09 -0.07 -0.05 37 1 -0.13 0.00 0.25 0.04 0.12 0.53 -0.17 -0.08 -0.10 38 1 -0.08 -0.02 0.12 0.04 0.01 -0.06 -0.13 -0.03 0.19 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 -0.00 0.02 -0.01 0.00 0.01 -0.04 0.01 0.02 43 1 -0.05 -0.02 0.08 0.02 0.01 -0.03 0.08 0.02 -0.12 44 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.04 -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 -- 1395.1862 1403.7086 1433.6334 Red. masses -- 4.8540 3.8861 1.4331 Frc consts -- 5.5669 4.5115 1.7355 IR Inten -- 26.9583 32.0983 181.3570 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 -0.14 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 0.04 0.00 0.00 -0.01 -0.01 -0.01 15 6 0.01 -0.00 0.01 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 -0.01 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 0.10 -0.09 0.04 0.59 -0.20 0.41 -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 0.08 0.02 0.07 0.25 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 -0.05 0.08 0.09 0.04 -0.01 38 1 0.11 0.02 -0.17 0.13 0.03 -0.18 -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 0.01 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 -- 1456.5002 1459.8168 1468.4920 Red. masses -- 1.3329 3.6821 2.9535 Frc consts -- 1.6659 4.6231 3.7526 IR Inten -- 20.3378 19.2532 17.7672 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 -0.03 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 -0.04 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 -0.02 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 0.07 -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 0.04 -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 -- 1472.1547 1480.9880 1492.0761 Red. masses -- 1.0402 1.1045 3.6696 Frc consts -- 1.3282 1.4273 4.8134 IR Inten -- 9.1359 4.6128 36.0268 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 -0.18 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 -0.17 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 -0.09 -0.00 0.16 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 0.01 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 -0.02 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 -- 1510.3530 1535.6255 1552.9607 Red. masses -- 3.7320 3.5969 4.1849 Frc consts -- 5.0159 4.9974 5.9464 IR Inten -- 1.8491 169.9119 102.1417 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 0.01 -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 -0.01 -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 0.04 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 -- 1562.5126 1569.3488 1612.9012 Red. masses -- 6.4291 4.7441 7.2479 Frc consts -- 9.2480 6.8841 11.1091 IR Inten -- 5.0919 59.9491 0.0831 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 -0.16 -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 0.39 0.09 -0.12 0.29 0.06 -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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.14 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 0.19 0.05 -0.11 0.15 -0.00 0.37 25 6 -0.01 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 0.00 -0.03 -0.00 -0.01 0.10 0.00 0.02 -0.25 28 6 0.02 0.02 -0.14 -0.06 -0.02 0.11 -0.02 -0.03 0.26 29 6 0.04 0.01 -0.02 -0.16 -0.03 -0.04 0.17 0.02 0.15 30 6 -0.05 -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 -0.14 -0.16 0.00 -0.08 -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 -0.01 -0.00 0.02 -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 -0.11 -0.04 0.13 0.25 0.07 -0.24 -0.27 -0.07 0.11 47 1 -0.24 -0.07 0.20 0.22 0.07 -0.28 0.31 0.08 -0.19 48 1 -0.19 -0.03 -0.04 0.41 0.08 0.01 -0.27 -0.07 0.12 118 119 120 A A A Frequencies -- 1652.4214 1669.4650 1679.2924 Red. masses -- 8.7072 6.0864 7.8385 Frc consts -- 14.0078 9.9947 13.0237 IR Inten -- 88.3394 216.7666 162.8751 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 0.17 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 -0.31 -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 0.17 -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 -- 2310.8780 3066.7273 3090.7594 Red. masses -- 12.6685 1.0366 1.0835 Frc consts -- 39.8592 5.7439 6.0981 IR Inten -- 306.5345 43.0925 12.2866 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 -0.11 -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 0.35 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 -- 3091.6677 3161.3860 3178.4088 Red. masses -- 1.0634 1.1027 1.1032 Frc consts -- 5.9886 6.4930 6.5666 IR Inten -- 43.2143 38.8018 1.8911 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 -0.08 -0.06 0.09 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 -0.45 -0.14 -0.05 34 1 -0.15 -0.21 0.41 0.00 -0.00 -0.00 -0.26 -0.37 0.74 35 1 0.01 0.01 -0.01 0.00 -0.02 0.02 0.05 0.04 -0.06 36 1 0.00 -0.00 0.00 -0.63 -0.11 -0.27 0.03 0.00 0.02 37 1 -0.00 0.00 -0.00 -0.26 0.64 -0.18 -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 0.00 -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 -- 3181.2125 3198.7988 3206.0383 Red. masses -- 1.1024 1.0876 1.0893 Frc consts -- 6.5733 6.5568 6.5967 IR Inten -- 20.3326 12.8258 8.9508 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 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.03 -0.04 0.08 -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 -0.03 -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 -- 3216.0985 3217.3792 3225.2550 Red. masses -- 1.0960 1.0874 1.0943 Frc consts -- 6.6793 6.6322 6.7071 IR Inten -- 20.1459 0.3291 5.0264 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 -0.51 -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 -- 3230.6454 3242.8337 3253.7362 Red. masses -- 1.0956 1.0939 1.0961 Frc consts -- 6.7371 6.7779 6.8371 IR Inten -- 11.7947 0.3243 5.7814 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 -0.31 -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 0.06 -0.35 0.33 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 -- 3258.3198 3273.2849 3656.0953 Red. masses -- 1.0993 1.0948 1.0669 Frc consts -- 6.8764 6.9112 8.4021 IR Inten -- 7.3265 2.1757 343.7020 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 0.02 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 -0.22 0.39 -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 0.63 -0.59 -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 -- 6147.68271******************** X 0.99911 0.04171 0.00703 Y -0.04102 0.91501 0.40135 Z 0.01031 -0.40128 0.91590 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): 0.29356 0.06055 0.05941 Zero-point vibrational energy 939135.4 (Joules/Mol) 224.45876 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.35 31.68 33.98 46.06 51.46 (Kelvin) 72.63 80.31 93.26 103.10 129.89 168.06 197.21 206.13 224.87 269.47 289.43 304.16 319.16 342.60 344.72 401.21 410.48 416.12 435.45 454.37 484.83 526.71 564.16 580.10 584.08 612.83 643.62 671.21 688.27 743.95 760.64 777.99 790.62 818.51 827.34 832.88 877.04 878.37 901.69 917.08 951.98 961.04 987.64 995.43 1023.11 1032.83 1044.48 1082.12 1095.88 1106.59 1110.03 1127.14 1183.95 1198.20 1210.47 1211.98 1237.35 1263.55 1274.31 1322.86 1330.16 1376.96 1389.92 1391.60 1410.98 1415.30 1419.44 1450.31 1480.08 1488.19 1491.96 1534.37 1538.54 1597.93 1619.43 1626.35 1642.47 1665.90 1682.37 1685.51 1724.65 1728.97 1767.80 1774.36 1785.52 1791.12 1820.13 1880.40 1887.99 1895.24 1910.91 1934.06 1941.64 1953.56 1993.52 1996.51 2005.81 2007.36 2019.62 2062.68 2095.58 2100.35 2112.83 2118.10 2130.81 2146.76 2173.06 2209.42 2234.36 2248.11 2257.94 2320.61 2377.47 2401.99 2416.13 3324.84 4412.34 4446.91 4448.22 4548.53 4573.02 4577.06 4602.36 4612.77 4627.25 4629.09 4640.42 4648.18 4665.71 4681.40 4688.00 4709.53 5260.31 Zero-point correction= 0.357698 (Hartree/Particle) Thermal correction to Energy= 0.384261 Thermal correction to Enthalpy= 0.385206 Thermal correction to Gibbs Free Energy= 0.297026 Sum of electronic and zero-point Energies= -1794.932520 Sum of electronic and thermal Energies= -1794.905956 Sum of electronic and thermal Enthalpies= -1794.905012 Sum of electronic and thermal Free Energies= -1794.993192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.128 101.943 185.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.963 Vibrational 239.350 95.981 104.513 Vibration 1 0.593 1.987 7.757 Vibration 2 0.593 1.985 6.443 Vibration 3 0.593 1.985 6.304 Vibration 4 0.594 1.983 5.701 Vibration 5 0.594 1.982 5.481 Vibration 6 0.595 1.977 4.799 Vibration 7 0.596 1.975 4.600 Vibration 8 0.597 1.971 4.305 Vibration 9 0.598 1.968 4.107 Vibration 10 0.602 1.956 3.654 Vibration 11 0.608 1.935 3.153 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 2.254 Vibration 16 0.638 1.838 2.122 Vibration 17 0.643 1.823 2.032 Vibration 18 0.648 1.808 1.944 Vibration 19 0.656 1.782 1.817 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 1.332 Vibration 26 0.718 1.602 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 0.872 Vibration 32 0.806 1.367 0.804 Vibration 33 0.824 1.324 0.747 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 1.141 0.545 Vibration 39 0.925 1.099 0.506 Vibration 40 0.931 1.085 0.495 Vibration 41 0.935 1.077 0.487 Vibration 42 0.969 1.012 0.433 Vibration 43 0.970 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.238660-136 -136.622221 -314.584289 Total V=0 0.807604D+28 27.907198 64.258699 Vib (Bot) 0.248784-152 -152.604177 -351.384104 Vib (Bot) 1 0.182343D+02 1.260888 2.903303 Vib (Bot) 2 0.940661D+01 0.973433 2.241413 Vib (Bot) 3 0.876903D+01 0.942951 2.171226 Vib (Bot) 4 0.646669D+01 0.810682 1.866665 Vib (Bot) 5 0.578717D+01 0.762467 1.755644 Vib (Bot) 6 0.409511D+01 0.612265 1.409793 Vib (Bot) 7 0.370108D+01 0.568329 1.308625 Vib (Bot) 8 0.318406D+01 0.502982 1.158158 Vib (Bot) 9 0.287752D+01 0.459018 1.056927 Vib (Bot) 10 0.227739D+01 0.357437 0.823029 Vib (Bot) 11 0.175083D+01 0.243243 0.560088 Vib (Bot) 12 0.148466D+01 0.171626 0.395183 Vib (Bot) 13 0.141803D+01 0.151686 0.349269 Vib (Bot) 14 0.129497D+01 0.112261 0.258491 Vib (Bot) 15 0.106967D+01 0.029248 0.067346 Vib (Bot) 16 0.990778D+00 -0.004024 -0.009265 Vib (Bot) 17 0.939004D+00 -0.027332 -0.062935 Vib (Bot) 18 0.891004D+00 -0.050120 -0.115406 Vib (Bot) 19 0.824167D+00 -0.083985 -0.193383 Vib (Bot) 20 0.818556D+00 -0.086951 -0.200213 Vib (Bot) 21 0.689880D+00 -0.161226 -0.371238 Vib (Bot) 22 0.672001D+00 -0.172630 -0.397495 Vib (Bot) 23 0.661495D+00 -0.179474 -0.413253 Vib (Bot) 24 0.627429D+00 -0.202436 -0.466125 Vib (Bot) 25 0.596731D+00 -0.224221 -0.516289 Vib (Bot) 26 0.552085D+00 -0.257994 -0.594054 Vib (Bot) 27 0.498639D+00 -0.302214 -0.695874 Vib (Bot) 28 0.457168D+00 -0.339924 -0.782704 Vib (Bot) 29 0.441033D+00 -0.355529 -0.818635 Vib (Bot) 30 0.437135D+00 -0.359385 -0.827514 Vib (Bot) 31 0.410367D+00 -0.386828 -0.890704 Vib (Bot) 32 0.384176D+00 -0.415470 -0.956655 Vib (Bot) 33 0.362621D+00 -0.440547 -1.014397 Vib (Bot) 34 0.350103D+00 -0.455804 -1.049528 Vib (Bot) 35 0.313007D+00 -0.504446 -1.161530 Vib (Bot) 36 0.302886D+00 -0.518721 -1.194400 Vib (Bot) 37 0.292798D+00 -0.533431 -1.228271 Vib (Bot) 38 0.285719D+00 -0.544061 -1.252747 Vib (Bot) 39 0.270828D+00 -0.567307 -1.306273 Vib (Bot) 40 0.266315D+00 -0.574605 -1.323077 Vib (Bot) 41 0.263533D+00 -0.579166 -1.333578 Vib (Bot) 42 0.242542D+00 -0.615212 -1.416579 Vib (Bot) 43 0.241941D+00 -0.616290 -1.419060 Vib (V=0) 0.841864D+12 11.925242 27.458884 Vib (V=0) 1 0.187411D+02 1.272796 2.930720 Vib (V=0) 2 0.991989D+01 0.996507 2.294542 Vib (V=0) 3 0.928327D+01 0.967701 2.228214 Vib (V=0) 4 0.698599D+01 0.844228 1.943907 Vib (V=0) 5 0.630873D+01 0.799942 1.841935 Vib (V=0) 6 0.462552D+01 0.665161 1.531589 Vib (V=0) 7 0.423470D+01 0.626823 1.443313 Vib (V=0) 8 0.372308D+01 0.570903 1.314552 Vib (V=0) 9 0.342063D+01 0.534106 1.229826 Vib (V=0) 10 0.283163D+01 0.452037 1.040853 Vib (V=0) 11 0.232082D+01 0.365642 0.841922 Vib (V=0) 12 0.206659D+01 0.315254 0.725900 Vib (V=0) 13 0.200360D+01 0.301811 0.694945 Vib (V=0) 14 0.188815D+01 0.276036 0.635597 Vib (V=0) 15 0.168076D+01 0.225505 0.519244 Vib (V=0) 16 0.160979D+01 0.206770 0.476106 Vib (V=0) 17 0.156383D+01 0.194189 0.447136 Vib (V=0) 18 0.152171D+01 0.182331 0.419834 Vib (V=0) 19 0.146398D+01 0.165534 0.381156 Vib (V=0) 20 0.145918D+01 0.164110 0.377878 Vib (V=0) 21 0.135202D+01 0.130982 0.301598 Vib (V=0) 22 0.133761D+01 0.126329 0.290882 Vib (V=0) 23 0.132920D+01 0.123591 0.284578 Vib (V=0) 24 0.130229D+01 0.114707 0.264123 Vib (V=0) 25 0.127852D+01 0.106706 0.245700 Vib (V=0) 26 0.124485D+01 0.095116 0.219013 Vib (V=0) 27 0.120614D+01 0.081399 0.187429 Vib (V=0) 28 0.117750D+01 0.070960 0.163391 Vib (V=0) 29 0.116672D+01 0.066965 0.154193 Vib (V=0) 30 0.116414D+01 0.066007 0.151986 Vib (V=0) 31 0.114684D+01 0.059503 0.137010 Vib (V=0) 32 0.113055D+01 0.053289 0.122703 Vib (V=0) 33 0.111765D+01 0.048307 0.111230 Vib (V=0) 34 0.111039D+01 0.045474 0.104709 Vib (V=0) 35 0.108989D+01 0.037384 0.086079 Vib (V=0) 36 0.108459D+01 0.035264 0.081197 Vib (V=0) 37 0.107942D+01 0.033192 0.076427 Vib (V=0) 38 0.107588D+01 0.031763 0.073137 Vib (V=0) 39 0.106864D+01 0.028830 0.066384 Vib (V=0) 40 0.106650D+01 0.027961 0.064383 Vib (V=0) 41 0.106520D+01 0.027431 0.063161 Vib (V=0) 42 0.105572D+01 0.023550 0.054225 Vib (V=0) 43 0.105546D+01 0.023442 0.053976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.267063D+08 7.426613 17.100409 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000244 -0.000004073 -0.000002042 2 9 -0.000000190 -0.000002976 -0.000001996 3 9 0.000000226 0.000001924 -0.000002336 4 8 0.000000119 0.000001775 0.000000692 5 7 -0.000000319 -0.000001559 0.000003178 6 7 0.000000035 -0.000000214 -0.000001245 7 7 -0.000000129 0.000000150 0.000004285 8 7 -0.000000306 -0.000001682 0.000005082 9 7 0.000000207 0.000003303 0.000002270 10 6 -0.000000001 0.000000018 -0.000000246 11 6 0.000000035 -0.000000496 -0.000002325 12 6 -0.000000191 -0.000001848 0.000001307 13 6 0.000000059 0.000000517 -0.000000838 14 6 0.000000280 0.000001465 -0.000003741 15 6 -0.000000082 -0.000001375 -0.000001814 16 6 0.000000029 -0.000000980 -0.000001657 17 6 0.000000282 0.000002573 -0.000000486 18 6 -0.000000059 -0.000001495 -0.000000859 19 6 0.000000063 -0.000000566 -0.000002148 20 6 0.000000304 0.000003079 -0.000001057 21 6 -0.000000352 -0.000002557 0.000003409 22 6 -0.000000269 -0.000003626 -0.000001248 23 6 0.000000205 0.000001478 -0.000001827 24 6 -0.000000021 -0.000000493 -0.000000193 25 6 -0.000000290 0.000000093 0.000005523 26 6 -0.000000177 -0.000001697 0.000000168 27 6 0.000000138 0.000001717 0.000000098 28 6 -0.000000115 -0.000000745 0.000000893 29 6 0.000000149 0.000002694 0.000000665 30 6 0.000000098 0.000001482 0.000001087 31 6 0.000000147 0.000002477 0.000001739 32 1 -0.000000002 -0.000001727 -0.000003141 33 1 -0.000000252 -0.000001960 0.000001952 34 1 -0.000000303 -0.000003342 0.000000520 35 1 0.000000351 0.000002706 -0.000002958 36 1 0.000000351 0.000002074 -0.000004131 37 1 0.000000305 0.000001045 -0.000005230 38 1 0.000000070 0.000001919 0.000002128 39 1 0.000000318 0.000003795 0.000000086 40 1 -0.000000040 -0.000001806 -0.000002793 41 1 0.000000422 0.000004657 -0.000000803 42 1 -0.000000431 -0.000003996 0.000002617 43 1 -0.000000371 -0.000004914 -0.000001084 44 1 -0.000000170 0.000001204 0.000006718 45 1 -0.000000278 -0.000003404 -0.000000013 46 1 0.000000241 0.000002655 -0.000000235 47 1 -0.000000180 -0.000001680 0.000001122 48 1 0.000000339 0.000004408 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006718 RMS 0.000002001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000059 RMS 0.000000014 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 --- 0.00159 0.00183 0.00261 0.00287 0.00420 Eigenvalues --- 0.00588 0.00848 0.01042 0.01345 0.01379 Eigenvalues --- 0.01413 0.01552 0.01614 0.01699 0.01719 Eigenvalues --- 0.01825 0.01837 0.02165 0.02202 0.02270 Eigenvalues --- 0.02275 0.02306 0.02353 0.02406 0.02489 Eigenvalues --- 0.02615 0.02644 0.02744 0.02814 0.03375 Eigenvalues --- 0.03629 0.03651 0.03807 0.04109 0.04227 Eigenvalues --- 0.04371 0.04442 0.04681 0.04804 0.05175 Eigenvalues --- 0.05336 0.05641 0.06023 0.06765 0.07114 Eigenvalues --- 0.07709 0.07884 0.07966 0.08164 0.09273 Eigenvalues --- 0.09800 0.10479 0.10798 0.11169 0.11462 Eigenvalues --- 0.11608 0.11718 0.11724 0.11871 0.12245 Eigenvalues --- 0.12607 0.13241 0.14024 0.14529 0.15243 Eigenvalues --- 0.16013 0.17250 0.17286 0.17666 0.18025 Eigenvalues --- 0.18270 0.18554 0.19000 0.19132 0.19374 Eigenvalues --- 0.19578 0.19777 0.20821 0.21171 0.21388 Eigenvalues --- 0.22571 0.23151 0.23241 0.23481 0.24175 Eigenvalues --- 0.26547 0.27192 0.27569 0.28581 0.29559 Eigenvalues --- 0.30191 0.30244 0.30483 0.32646 0.33060 Eigenvalues --- 0.33967 0.34497 0.34744 0.34799 0.34906 Eigenvalues --- 0.34995 0.35366 0.35640 0.36222 0.36282 Eigenvalues --- 0.36470 0.36572 0.36842 0.36993 0.37062 Eigenvalues --- 0.37093 0.37297 0.37559 0.37595 0.38434 Eigenvalues --- 0.39279 0.39668 0.40985 0.41266 0.42585 Eigenvalues --- 0.42969 0.43923 0.44646 0.45431 0.46849 Eigenvalues --- 0.47248 0.47272 0.47722 0.48409 0.49231 Eigenvalues --- 0.49458 0.50879 0.52456 0.52636 0.53437 Eigenvalues --- 0.57039 0.60428 1.19963 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31764 -0.00000 0.00000 -0.00000 -0.00000 3.31764 R2 3.23201 -0.00000 0.00000 -0.00000 -0.00000 3.23201 R3 2.56427 -0.00000 0.00000 -0.00000 -0.00000 2.56427 R4 2.54027 0.00000 0.00000 0.00000 0.00000 2.54027 R5 2.66891 0.00000 0.00000 0.00000 0.00000 2.66891 R6 1.84056 0.00000 0.00000 0.00000 0.00000 1.84056 R7 2.57217 0.00000 0.00000 0.00000 0.00000 2.57217 R8 2.73801 0.00000 0.00000 0.00000 0.00000 2.73801 R9 2.54282 -0.00000 0.00000 -0.00000 -0.00000 2.54282 R10 2.45939 0.00000 0.00000 0.00000 0.00000 2.45939 R11 2.60405 0.00000 0.00000 0.00000 0.00000 2.60405 R12 2.50939 0.00000 0.00000 0.00000 0.00000 2.50939 R13 2.50472 -0.00000 0.00000 -0.00000 -0.00000 2.50472 R14 2.56183 -0.00000 0.00000 -0.00000 -0.00000 2.56183 R15 2.21006 0.00000 0.00000 0.00000 0.00000 2.21006 R16 2.94468 -0.00000 0.00000 -0.00000 -0.00000 2.94468 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 2.83740 -0.00000 0.00000 -0.00000 -0.00000 2.83740 R21 2.07083 -0.00000 0.00000 -0.00000 -0.00000 2.07083 R22 2.06686 -0.00000 0.00000 -0.00000 -0.00000 2.06686 R23 2.06103 -0.00000 0.00000 -0.00000 -0.00000 2.06103 R24 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R25 2.63925 -0.00000 0.00000 -0.00000 -0.00000 2.63925 R26 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R28 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R29 2.61736 -0.00000 0.00000 -0.00000 -0.00000 2.61736 R30 2.62890 0.00000 0.00000 0.00000 0.00000 2.62890 R31 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R32 2.60160 -0.00000 0.00000 -0.00000 -0.00000 2.60160 R33 2.76630 -0.00000 0.00000 -0.00000 -0.00000 2.76630 R34 2.62170 0.00000 0.00000 0.00000 0.00000 2.62170 R35 2.04611 0.00000 0.00000 0.00000 0.00000 2.04611 R36 2.62028 0.00000 0.00000 0.00000 0.00000 2.62028 R37 2.04784 0.00000 0.00000 0.00000 0.00000 2.04784 R38 2.04350 -0.00000 0.00000 -0.00000 -0.00000 2.04350 R39 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R40 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R41 2.65335 -0.00000 0.00000 -0.00000 -0.00000 2.65335 R42 2.04283 0.00000 0.00000 0.00000 0.00000 2.04283 R43 2.61420 -0.00000 0.00000 -0.00000 -0.00000 2.61420 R44 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R45 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R46 2.04938 -0.00000 0.00000 -0.00000 -0.00000 2.04938 R47 2.65495 0.00000 0.00000 0.00000 0.00000 2.65495 R48 2.04988 0.00000 0.00000 0.00000 0.00000 2.04988 R49 2.65260 0.00000 0.00000 0.00000 0.00000 2.65260 R50 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R51 2.68967 0.00000 0.00000 0.00000 0.00000 2.68967 A1 1.55804 0.00000 0.00000 0.00000 0.00000 1.55804 A2 1.86434 0.00000 0.00000 0.00000 0.00000 1.86434 A3 2.09124 -0.00000 0.00000 -0.00000 -0.00000 2.09124 A4 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91218 A5 2.26723 0.00000 0.00000 0.00000 0.00000 2.26723 A6 1.95059 -0.00000 0.00000 -0.00000 -0.00000 1.95059 A7 1.78029 -0.00000 0.00000 -0.00000 -0.00000 1.78029 A8 1.78549 0.00000 0.00000 0.00000 0.00000 1.78549 A9 1.86459 -0.00000 0.00000 -0.00000 -0.00000 1.86459 A10 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A11 1.93291 -0.00000 0.00000 -0.00000 -0.00000 1.93291 A12 1.92261 -0.00000 0.00000 0.00000 0.00000 1.92261 A13 1.91547 -0.00000 0.00000 -0.00000 -0.00000 1.91547 A14 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A15 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93839 A16 1.95795 -0.00000 0.00000 -0.00000 -0.00000 1.95795 A17 1.84966 0.00000 0.00000 0.00000 0.00000 1.84966 A18 1.92994 0.00000 0.00000 -0.00000 -0.00000 1.92994 A19 1.90610 0.00000 0.00000 0.00000 0.00000 1.90610 A20 1.87851 -0.00000 0.00000 -0.00000 -0.00000 1.87851 A21 1.93244 0.00000 0.00000 0.00000 0.00000 1.93244 A22 1.89977 -0.00000 0.00000 -0.00000 -0.00000 1.89977 A23 1.87572 -0.00000 0.00000 -0.00000 -0.00000 1.87572 A24 1.89819 -0.00000 0.00000 -0.00000 -0.00000 1.89819 A25 1.95715 -0.00000 0.00000 0.00000 0.00000 1.95715 A26 1.89959 0.00000 0.00000 -0.00000 -0.00000 1.89959 A27 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A28 2.11321 -0.00000 0.00000 -0.00000 -0.00000 2.11321 A29 2.02971 0.00000 0.00000 0.00000 0.00000 2.02971 A30 1.92676 0.00000 0.00000 0.00000 0.00000 1.92676 A31 1.93248 -0.00000 0.00000 -0.00000 -0.00000 1.93248 A32 1.92704 0.00000 0.00000 0.00000 0.00000 1.92704 A33 1.89477 -0.00000 0.00000 -0.00000 -0.00000 1.89477 A34 1.89185 -0.00000 0.00000 -0.00000 -0.00000 1.89185 A35 1.88987 0.00000 0.00000 0.00000 0.00000 1.88987 A36 1.98693 -0.00000 0.00000 -0.00000 -0.00000 1.98693 A37 2.11146 0.00000 0.00000 0.00000 0.00000 2.11146 A38 2.18479 0.00000 0.00000 0.00000 0.00000 2.18479 A39 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A40 2.04533 -0.00000 0.00000 -0.00000 -0.00000 2.04533 A41 2.16034 0.00000 0.00000 -0.00000 -0.00000 2.16034 A42 2.13356 0.00000 0.00000 0.00000 0.00000 2.13356 A43 2.05747 -0.00000 0.00000 0.00000 0.00000 2.05747 A44 2.09214 -0.00000 0.00000 -0.00000 -0.00000 2.09214 A45 2.00122 -0.00000 0.00000 -0.00000 -0.00000 2.00122 A46 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 A47 2.19982 -0.00000 0.00000 0.00000 0.00000 2.19982 A48 2.04538 0.00000 0.00000 0.00000 0.00000 2.04538 A49 2.11276 0.00000 0.00000 0.00000 0.00000 2.11276 A50 2.12505 -0.00000 0.00000 -0.00000 -0.00000 2.12505 A51 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 A52 2.12206 0.00000 0.00000 0.00000 0.00000 2.12206 A53 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A54 1.93119 0.00000 0.00000 0.00000 0.00000 1.93119 A55 2.13640 -0.00000 0.00000 -0.00000 -0.00000 2.13640 A56 2.21555 -0.00000 0.00000 0.00000 0.00000 2.21555 A57 1.92795 0.00000 0.00000 0.00000 0.00000 1.92795 A58 2.10404 -0.00000 0.00000 -0.00000 -0.00000 2.10404 A59 2.25113 -0.00000 0.00000 0.00000 0.00000 2.25113 A60 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A61 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A62 2.13120 -0.00000 0.00000 -0.00000 -0.00000 2.13120 A63 2.12116 -0.00000 0.00000 -0.00000 -0.00000 2.12116 A64 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A65 2.06979 0.00000 0.00000 -0.00000 -0.00000 2.06979 A66 2.01537 -0.00000 0.00000 -0.00000 -0.00000 2.01537 A67 2.11548 0.00000 0.00000 -0.00000 -0.00000 2.11548 A68 2.15230 0.00000 0.00000 0.00000 0.00000 2.15230 A69 2.11161 0.00000 0.00000 0.00000 0.00000 2.11161 A70 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A71 2.07392 -0.00000 0.00000 -0.00000 -0.00000 2.07392 A72 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A73 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A74 2.09830 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09257 A76 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A77 2.09078 -0.00000 0.00000 -0.00000 -0.00000 2.09078 A78 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A79 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A80 2.08995 0.00000 0.00000 -0.00000 -0.00000 2.08995 A81 2.08847 -0.00000 0.00000 -0.00000 -0.00000 2.08847 A82 2.09709 0.00000 0.00000 0.00000 0.00000 2.09709 A83 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A84 3.14223 0.00000 0.00000 0.00000 0.00000 3.14223 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00802 -0.00000 0.00000 -0.00000 -0.00000 0.00802 D2 -3.12972 -0.00000 0.00000 -0.00000 -0.00000 -3.12972 D3 -0.00648 0.00000 0.00000 0.00000 0.00000 -0.00648 D4 -3.13629 0.00000 0.00000 0.00000 0.00000 -3.13629 D5 -2.88026 -0.00000 0.00000 -0.00000 -0.00000 -2.88026 D6 -0.80518 -0.00000 0.00000 -0.00000 -0.00000 -0.80518 D7 1.31762 0.00000 0.00000 -0.00000 -0.00000 1.31762 D8 3.00435 0.00000 0.00000 0.00000 0.00000 3.00435 D9 0.01581 0.00000 0.00000 0.00000 0.00000 0.01581 D10 -1.03727 -0.00000 0.00000 -0.00000 -0.00000 -1.03727 D11 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D12 3.10301 -0.00000 0.00000 -0.00000 -0.00000 3.10301 D13 1.91594 -0.00000 0.00000 -0.00000 -0.00000 1.91594 D14 -2.28157 0.00000 0.00000 -0.00000 -0.00000 -2.28157 D15 -0.22697 -0.00000 0.00000 -0.00000 -0.00000 -0.22697 D16 -0.02257 -0.00000 0.00000 -0.00000 -0.00000 -0.02257 D17 3.12923 -0.00000 0.00000 -0.00000 -0.00000 3.12923 D18 -2.99087 -0.00000 0.00000 -0.00000 -0.00000 -2.99087 D19 0.16094 0.00000 0.00000 0.00000 0.00000 0.16094 D20 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D21 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D22 0.00196 -0.00000 0.00000 -0.00000 -0.00000 0.00196 D23 3.13944 -0.00000 0.00000 -0.00000 -0.00000 3.13944 D24 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D25 3.12844 -0.00000 0.00000 -0.00000 -0.00000 3.12844 D26 0.01820 0.00000 0.00000 0.00000 0.00000 0.01820 D27 -3.13418 -0.00000 0.00000 -0.00000 -0.00000 -3.13418 D28 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D29 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D30 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D31 1.21805 0.00000 0.00000 0.00000 0.00000 1.21805 D32 -3.01975 0.00000 0.00000 0.00000 0.00000 -3.01975 D33 -3.01109 0.00000 0.00000 0.00000 0.00000 -3.01109 D34 -0.84137 -0.00000 0.00000 0.00000 0.00000 -0.84137 D35 1.20402 -0.00000 0.00000 -0.00000 -0.00000 1.20402 D36 1.14487 -0.00000 0.00000 -0.00000 -0.00000 1.14487 D37 -2.96860 -0.00000 0.00000 -0.00000 -0.00000 -2.96860 D38 -0.92321 -0.00000 0.00000 -0.00000 -0.00000 -0.92321 D39 1.28089 0.00000 0.00000 0.00000 0.00000 1.28089 D40 -0.80574 -0.00000 0.00000 0.00000 0.00000 -0.80574 D41 -2.90742 0.00000 0.00000 0.00000 0.00000 -2.90742 D42 -2.96397 0.00000 0.00000 0.00000 0.00000 -2.96397 D43 1.23258 -0.00000 0.00000 0.00000 0.00000 1.23258 D44 -0.86910 0.00000 0.00000 0.00000 0.00000 -0.86910 D45 -0.84454 0.00000 0.00000 0.00000 0.00000 -0.84454 D46 -2.93117 -0.00000 0.00000 0.00000 0.00000 -2.93117 D47 1.25033 0.00000 0.00000 0.00000 0.00000 1.25033 D48 -3.05553 -0.00000 0.00000 0.00000 0.00000 -3.05553 D49 0.07482 -0.00000 0.00000 0.00000 0.00000 0.07482 D50 1.17321 0.00000 0.00000 0.00000 0.00000 1.17321 D51 -1.97963 0.00000 0.00000 0.00000 0.00000 -1.97963 D52 -0.95045 0.00000 0.00000 0.00000 0.00000 -0.95045 D53 2.17990 0.00000 0.00000 0.00000 0.00000 2.17990 D54 1.11691 -0.00000 0.00000 0.00000 0.00000 1.11691 D55 -0.98186 -0.00000 0.00000 0.00000 0.00000 -0.98186 D56 -3.07468 -0.00000 0.00000 0.00000 0.00000 -3.07468 D57 -1.06861 -0.00000 0.00000 0.00000 0.00000 -1.06861 D58 3.11581 0.00000 0.00000 0.00000 0.00000 3.11581 D59 1.02299 0.00000 0.00000 0.00000 0.00000 1.02299 D60 -3.13257 0.00000 0.00000 0.00000 0.00000 -3.13257 D61 1.05185 0.00000 0.00000 0.00000 0.00000 1.05185 D62 -1.04097 0.00000 0.00000 0.00000 0.00000 -1.04097 D63 1.78004 0.00000 0.00000 -0.00000 -0.00000 1.78004 D64 -1.35724 0.00000 0.00000 -0.00000 -0.00000 -1.35724 D65 -2.32874 -0.00000 0.00000 -0.00000 -0.00000 -2.32874 D66 0.81716 -0.00000 0.00000 -0.00000 -0.00000 0.81716 D67 -0.24802 -0.00000 0.00000 -0.00000 -0.00000 -0.24802 D68 2.89788 -0.00000 0.00000 -0.00000 -0.00000 2.89788 D69 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D70 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12785 D71 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13125 D72 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D73 -3.13048 0.00000 0.00000 -0.00000 -0.00000 -3.13048 D74 0.01706 0.00000 0.00000 -0.00000 -0.00000 0.01706 D75 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D76 -3.13510 -0.00000 0.00000 -0.00000 -0.00000 -3.13510 D77 3.13213 -0.00000 0.00000 -0.00000 -0.00000 3.13213 D78 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D79 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D80 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D81 0.00106 0.00000 0.00000 0.00000 0.00000 0.00106 D82 -3.14034 0.00000 0.00000 0.00000 0.00000 -3.14034 D83 3.13659 0.00000 0.00000 0.00000 0.00000 3.13659 D84 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D85 0.00411 0.00000 0.00000 0.00000 0.00000 0.00411 D86 3.13265 0.00000 0.00000 0.00000 0.00000 3.13265 D87 -3.13306 -0.00000 0.00000 0.00000 0.00000 -3.13306 D88 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00452 D89 3.13319 -0.00000 0.00000 -0.00000 -0.00000 3.13319 D90 -0.00881 -0.00000 0.00000 -0.00000 -0.00000 -0.00881 D91 -0.01302 -0.00000 0.00000 -0.00000 -0.00000 -0.01302 D92 3.12816 0.00000 0.00000 -0.00000 -0.00000 3.12816 D93 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D94 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D95 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D96 3.13757 -0.00000 0.00000 -0.00000 -0.00000 3.13757 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D101 3.13954 -0.00000 0.00000 -0.00000 -0.00000 3.13954 D102 -0.00272 -0.00000 0.00000 -0.00000 -0.00000 -0.00272 D103 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D104 3.13928 -0.00000 0.00000 -0.00000 -0.00000 3.13928 D105 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13927 D106 0.00222 -0.00000 0.00000 0.00000 0.00000 0.00222 D107 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D108 -3.13977 0.00000 0.00000 0.00000 0.00000 -3.13977 D109 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D110 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D111 -3.14071 -0.00000 0.00000 0.00000 0.00000 -3.14071 D112 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D113 -0.00077 -0.00000 0.00000 -0.00000 -0.00000 -0.00077 D114 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14067 D115 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D116 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D117 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D118 -3.14060 0.00000 0.00000 0.00000 0.00000 -3.14060 D119 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D120 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 D121 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D122 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D123 3.14106 0.00000 0.00000 -0.00000 -0.00000 3.14106 D124 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00057 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.743984D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7556 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.357 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3443 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4123 -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) 1.4489 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3456 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3015 -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) 1.3557 -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) 1.0958 -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) 1.3912 -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) 1.3873 -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) 1.4233 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2691 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.819 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8195 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5601 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9028 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.7608 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.0033 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.3011 -DE/DX = 0.0 ! ! A9 A(4,10,11) 106.8332 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.7829 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.7476 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1577 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.7484 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5001 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0618 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.1821 -DE/DX = 0.0 ! ! A17 A(10,11,32) 105.9777 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.5772 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2112 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.6307 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7206 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.8489 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.471 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7581 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.1362 -DE/DX = 0.0 ! ! A26 A(33,12,34) 108.8384 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.6252 -DE/DX = 0.0 ! ! A28 A(10,13,17) 121.0779 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2939 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3951 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.723 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.4111 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.5624 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.395 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2813 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8429 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.9777 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1791 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.0287 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.1888 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7783 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2439 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8844 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8707 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6617 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.2975 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.0403 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1914 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0523 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7562 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3833 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.585 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0317 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6488 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.4068 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9415 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4633 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5525 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9801 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4915 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3996 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1089 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5337 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.8762 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5901 -DE/DX = 0.0 ! ! A66 A(7,25,8) 115.4724 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.208 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.3177 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9866 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.1864 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.827 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9704 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8059 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2237 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8952 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3121 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7927 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8972 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3574 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7454 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.6603 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1544 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1853 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0366 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.033 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4597 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3196 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3715 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) -179.6964 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.0268 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.1336 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.4939 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1364 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.9061 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -59.431 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.0695 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 177.7891 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 109.7752 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -130.7243 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -13.0047 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2934 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2919 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.3643 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 9.221 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4069 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.3616 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1122 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) 179.8769 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2616 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.2465 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0427 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5755 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4759 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) -179.9725 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -54.5266 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.7891 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -173.0189 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.5226 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.2069 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.9851 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 65.5963 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -170.0881 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.8961 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.3898 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -46.1654 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.5832 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -169.823 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 70.6219 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -49.7959 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -48.3886 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.9437 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 71.6385 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.0688 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.2866 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.2198 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -113.4247 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.4565 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.8989 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.994 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2566 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1661 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2267 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.5227 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.6132 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.4831 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.2663 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.6432 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 101.9887 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -77.7644 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -133.4271 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 46.8199 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -14.2106 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 166.0364 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0235 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.2125 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.4077 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1717 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3634 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9774 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0311 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.6282 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.458 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.4187 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.209 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6677 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0606 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9281 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.7132 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.2755 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2353 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.4874 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.5109 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.2588 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) 179.5186 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) -0.505 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) -0.7459 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) 179.2305 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) 179.9802 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.1064 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.144 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7693 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8909 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0217 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1203 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9671 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) 179.8824 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) -0.1558 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) -0.0942 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) 179.8676 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) -179.8669 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.1271 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.1101 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.8958 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) 0.0128 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9883 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) -179.9495 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) 0.0494 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0443 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) 179.947 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9617 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.047 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0548 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9431 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) -179.9441 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) 0.058 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) -0.0391 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9587 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9695 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0327 -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 0.325235D+01 0.826666D+01 0.275746D+02 x -0.217646D+01 -0.553201D+01 -0.184528D+02 y -0.116676D+01 -0.296560D+01 -0.989218D+01 z 0.211648D+01 0.537957D+01 0.179443D+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 0.386289D+03 0.572421D+02 0.636904D+02 aniso 0.310283D+03 0.459792D+02 0.511587D+02 xx 0.540275D+03 0.800605D+02 0.890793D+02 yx 0.442525D+02 0.655755D+01 0.729626D+01 yy 0.223956D+03 0.331869D+02 0.369254D+02 zx -0.509124D+02 -0.754444D+01 -0.839432D+01 zy -0.497479D+02 -0.737188D+01 -0.820232D+01 zz 0.394636D+03 0.584790D+02 0.650666D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.72576033 -0.98890876 3.20777536 9 -2.44349852 0.31682898 7.32841633 9 -11.22017882 -0.85267494 7.58628544 8 -2.73183740 0.10777595 -0.71740331 7 -2.56062753 4.68778231 2.56835237 7 2.73366745 -2.08962758 -1.09010893 7 -3.83508837 5.27586644 0.41290673 7 -5.29120917 7.59813504 3.71084632 7 9.75455371 -2.57310222 -13.65424800 6 -2.19195491 0.09379962 1.89629455 6 -0.42996514 -2.21315071 2.39075619 6 -0.81647467 2.57725937 2.58600515 6 -4.61886481 -0.18199166 3.44166082 6 -1.61098923 -4.64880488 1.40267939 6 2.15763174 -1.84059974 1.28786857 6 -4.64867293 -0.06013401 6.07518212 6 -6.95100544 -0.54894934 2.26179580 6 5.25329351 -1.60022754 -1.52946764 6 -6.82237600 -0.27412938 7.51733436 6 -9.18936700 -0.78089127 3.62086584 6 -3.47637390 6.06332642 4.50102245 6 6.62156015 -0.96553995 0.59028175 6 -9.07993377 -0.63770715 6.23493969 6 6.24081253 -1.79482508 -4.10616451 6 -5.43785273 7.03141441 1.21679065 6 8.78917687 -1.29731536 -4.65745635 6 4.62527241 -2.49396462 -6.09148041 6 9.70072854 -1.49219485 -7.09982033 6 5.51495269 -2.69616549 -8.54371638 6 8.06638156 -2.19661082 -9.06996168 6 8.99367433 -2.40253881 -11.58631809 1 -0.22272938 -2.34170428 4.44718079 1 0.66704520 2.92529442 1.18960516 1 0.03868827 2.49690559 4.45953173 1 -1.81838186 -4.56680377 -0.64690688 1 -3.47467882 -4.94970456 2.24060853 1 -0.42078231 -6.26812288 1.87259343 1 -3.43495950 1.76349013 -1.10712803 1 -6.98270255 -0.66282592 0.21531331 1 -6.75031535 -0.15701817 9.55881396 1 -10.98793173 -1.06737788 2.68451519 1 -2.75711157 5.89026259 6.40591670 1 8.60710535 -0.51536017 0.75054461 1 -6.74615897 7.93672185 -0.06457570 1 10.08025163 -0.74909547 -3.16069858 1 2.65570092 -2.87646641 -5.67380919 1 11.67280050 -1.10354031 -7.50219213 1 4.25036463 -3.23941678 -10.06326970 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.325235D+01 0.826666D+01 0.275746D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.325235D+01 0.826666D+01 0.275746D+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 0.386289D+03 0.572421D+02 0.636904D+02 aniso 0.310283D+03 0.459792D+02 0.511587D+02 xx 0.419013D+03 0.620913D+02 0.690858D+02 yx 0.166675D+01 0.246987D+00 0.274810D+00 yy 0.213146D+03 0.315850D+02 0.351430D+02 zx -0.718807D+02 -0.106516D+02 -0.118515D+02 zy 0.392273D+02 0.581289D+01 0.646772D+01 zz 0.526708D+03 0.780501D+02 0.868424D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\14-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7625072116,-1.45515383 07,2.5904109897\F,-3.56180453,-1.0485796463,1.7184948448\F,-6.94758522 42,-0.9927229663,-1.5227434679\O,-0.8076973215,0.399013728,-1.19399421 83\N,-2.2577047102,1.9967590115,0.8675937148\N,1.6010037733,-1.0230075 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McLaughlin Job cpu time: 0 days 4 hours 45 minutes 49.6 seconds. Elapsed time: 0 days 1 hours 11 minutes 31.3 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 14 02:03:13 2023.